FMO DATABASE

FMODB ID: LZKK9

Calculation Name: 3LQ6-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LQ6

Chain ID: B

ChEMBL ID:

UniProt ID: Q2V8W4

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4350326.52614
FMO2-HF: Nuclear repulsion	4231470.109684
FMO2-HF: Total energy	-118856.416456
FMO2-MP2: Total energy	-119205.491193

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(B:228:ARG)

Summations of interaction energy for fragment #1(B:228: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.
-142.306	-137.331	0.954	-2.307	-3.619	0.002

Interaction energy analysis for fragmet #1(B:228:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.018 / q_NPA : 0.994

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	B	230	VAL	0	0.071	0.043	3.778	0.399	3.897	0.011	-1.589	-1.920	0.003
4	B	231	ASP	-1	-0.908	-0.946	5.432	-32.157	-32.157	0.000	0.000	0.000	0.000
5	B	232	LEU	0	0.026	0.016	8.104	0.931	0.931	0.000	0.000	0.000	0.000
6	B	233	PRO	0	0.016	0.018	10.783	0.103	0.103	0.000	0.000	0.000	0.000
7	B	234	VAL	0	0.001	-0.005	12.780	0.732	0.732	0.000	0.000	0.000	0.000
8	B	235	ILE	0	-0.001	0.003	15.902	0.845	0.845	0.000	0.000	0.000	0.000
9	B	236	GLN	0	-0.007	-0.005	18.318	0.317	0.317	0.000	0.000	0.000	0.000
10	B	237	PRO	0	0.078	0.031	21.169	0.167	0.167	0.000	0.000	0.000	0.000
11	B	238	ARG	1	0.887	0.937	22.608	11.211	11.211	0.000	0.000	0.000	0.000
12	B	239	LEU	0	-0.105	-0.047	22.371	0.390	0.390	0.000	0.000	0.000	0.000
13	B	240	CYS	0	-0.070	-0.009	20.253	-0.410	-0.410	0.000	0.000	0.000	0.000
14	B	241	THR	0	-0.002	-0.025	21.644	0.791	0.791	0.000	0.000	0.000	0.000
15	B	242	HIS	0	-0.044	-0.037	22.087	-0.628	-0.628	0.000	0.000	0.000	0.000
16	B	243	ALA	0	0.032	0.003	21.086	0.034	0.034	0.000	0.000	0.000	0.000
17	B	244	ARG	1	0.722	0.824	23.082	9.969	9.969	0.000	0.000	0.000	0.000
18	B	245	TRP	0	0.062	0.022	26.416	0.342	0.342	0.000	0.000	0.000	0.000
19	B	246	PRO	0	-0.015	0.005	27.530	-0.312	-0.312	0.000	0.000	0.000	0.000
20	B	247	ALA	0	0.013	0.007	27.712	0.328	0.328	0.000	0.000	0.000	0.000
21	B	248	PRO	0	0.024	0.009	26.626	-0.381	-0.381	0.000	0.000	0.000	0.000
22	B	249	VAL	0	-0.031	0.010	23.103	0.264	0.264	0.000	0.000	0.000	0.000
23	B	250	TYR	0	-0.015	-0.022	26.394	0.051	0.051	0.000	0.000	0.000	0.000
24	B	251	GLY	0	-0.032	-0.008	28.598	0.132	0.132	0.000	0.000	0.000	0.000
25	B	252	LEU	0	0.005	0.011	23.047	-0.325	-0.325	0.000	0.000	0.000	0.000
26	B	253	LEU	0	-0.045	-0.022	26.843	0.260	0.260	0.000	0.000	0.000	0.000
27	B	254	VAL	0	0.045	0.027	26.985	-0.327	-0.327	0.000	0.000	0.000	0.000
28	B	255	ASP	-1	-0.796	-0.901	29.376	-8.405	-8.405	0.000	0.000	0.000	0.000
29	B	256	PRO	0	-0.070	-0.025	31.562	-0.217	-0.217	0.000	0.000	0.000	0.000
30	B	257	SER	0	-0.085	-0.057	33.550	0.185	0.185	0.000	0.000	0.000	0.000
31	B	258	LEU	0	-0.001	0.012	32.132	0.127	0.127	0.000	0.000	0.000	0.000
32	B	259	PRO	0	0.032	0.009	32.237	-0.068	-0.068	0.000	0.000	0.000	0.000
33	B	260	SER	0	0.004	-0.008	30.391	-0.181	-0.181	0.000	0.000	0.000	0.000
34	B	261	ASN	0	-0.086	-0.056	27.273	-0.083	-0.083	0.000	0.000	0.000	0.000
35	B	262	PRO	0	0.032	0.040	26.566	0.190	0.190	0.000	0.000	0.000	0.000
36	B	263	GLN	0	-0.009	-0.028	26.861	-0.158	-0.158	0.000	0.000	0.000	0.000
37	B	264	TRP	0	-0.026	-0.020	24.160	-0.225	-0.225	0.000	0.000	0.000	0.000
38	B	265	GLN	0	0.030	0.014	24.848	-0.480	-0.480	0.000	0.000	0.000	0.000
39	B	266	ASN	0	0.006	0.014	23.127	-0.436	-0.436	0.000	0.000	0.000	0.000
40	B	267	GLY	0	0.042	0.001	20.175	0.066	0.066	0.000	0.000	0.000	0.000
41	B	268	ARG	1	0.734	0.861	19.065	11.896	11.896	0.000	0.000	0.000	0.000
42	B	269	VAL	0	0.016	0.004	12.960	0.183	0.183	0.000	0.000	0.000	0.000
43	B	270	HIS	0	0.045	0.038	12.850	0.201	0.201	0.000	0.000	0.000	0.000
44	B	271	VAL	0	-0.014	-0.013	8.350	-0.635	-0.635	0.000	0.000	0.000	0.000
45	B	272	ASP	-1	-0.885	-0.940	7.921	-21.691	-21.691	0.000	0.000	0.000	0.000
46	B	273	GLY	0	0.028	0.015	8.975	-0.184	-0.184	0.000	0.000	0.000	0.000
47	B	274	THR	0	-0.073	-0.047	10.366	1.306	1.306	0.000	0.000	0.000	0.000
48	B	275	LEU	0	-0.009	-0.010	13.757	0.212	0.212	0.000	0.000	0.000	0.000
49	B	276	LEU	0	-0.028	-0.018	16.459	0.509	0.509	0.000	0.000	0.000	0.000
50	B	277	GLY	0	0.027	0.020	19.693	0.130	0.130	0.000	0.000	0.000	0.000
51	B	278	THR	0	-0.017	-0.022	23.063	-0.048	-0.048	0.000	0.000	0.000	0.000
52	B	279	THR	0	-0.014	0.002	18.635	0.252	0.252	0.000	0.000	0.000	0.000
53	B	280	PRO	0	0.052	0.056	20.551	-0.218	-0.218	0.000	0.000	0.000	0.000
54	B	281	ILE	0	0.011	-0.010	15.318	-0.393	-0.393	0.000	0.000	0.000	0.000
55	B	282	SER	0	0.004	0.012	18.648	-0.303	-0.303	0.000	0.000	0.000	0.000
56	B	283	GLY	0	0.104	0.037	21.415	0.261	0.261	0.000	0.000	0.000	0.000
57	B	284	SER	0	-0.047	-0.019	23.201	0.249	0.249	0.000	0.000	0.000	0.000
58	B	285	TRP	0	-0.005	-0.013	24.380	0.306	0.306	0.000	0.000	0.000	0.000
59	B	286	VAL	0	0.007	0.034	23.960	0.185	0.185	0.000	0.000	0.000	0.000
60	B	287	SER	0	0.002	0.002	26.637	0.263	0.263	0.000	0.000	0.000	0.000
61	B	288	CYS	0	-0.074	-0.015	29.533	0.373	0.373	0.000	0.000	0.000	0.000
62	B	289	PHE	0	-0.010	-0.008	30.669	-0.174	-0.174	0.000	0.000	0.000	0.000
63	B	290	ALA	0	0.024	0.013	32.667	0.087	0.087	0.000	0.000	0.000	0.000
64	B	291	ALA	0	-0.014	-0.007	34.304	-0.057	-0.057	0.000	0.000	0.000	0.000
65	B	292	GLU	-1	-0.854	-0.913	37.324	-7.233	-7.233	0.000	0.000	0.000	0.000
66	B	293	ALA	0	-0.035	-0.021	40.465	0.002	0.002	0.000	0.000	0.000	0.000
67	B	294	ALA	0	0.031	0.017	42.998	0.074	0.074	0.000	0.000	0.000	0.000
68	B	295	TYR	0	-0.047	-0.029	44.205	-0.105	-0.105	0.000	0.000	0.000	0.000
69	B	296	GLU	-1	-0.916	-0.944	49.091	-5.443	-5.443	0.000	0.000	0.000	0.000
70	B	297	PHE	0	-0.001	0.012	52.249	-0.022	-0.022	0.000	0.000	0.000	0.000
71	B	298	GLN	0	0.011	0.004	52.690	0.004	0.004	0.000	0.000	0.000	0.000
72	B	299	SER	0	0.021	-0.016	56.328	-0.026	-0.026	0.000	0.000	0.000	0.000
73	B	300	GLY	0	-0.057	-0.028	58.700	-0.006	-0.006	0.000	0.000	0.000	0.000
74	B	301	THR	0	-0.034	0.004	52.451	-0.032	-0.032	0.000	0.000	0.000	0.000
75	B	302	GLY	0	0.025	-0.002	53.453	-0.050	-0.050	0.000	0.000	0.000	0.000
76	B	303	GLU	-1	-0.871	-0.928	50.391	-5.555	-5.555	0.000	0.000	0.000	0.000
77	B	304	VAL	0	-0.018	-0.023	48.267	-0.109	-0.109	0.000	0.000	0.000	0.000
78	B	305	ALA	0	-0.013	-0.002	44.446	0.036	0.036	0.000	0.000	0.000	0.000
79	B	306	THR	0	0.018	0.000	43.969	-0.056	-0.056	0.000	0.000	0.000	0.000
80	B	307	PHE	0	-0.038	-0.033	39.167	-0.022	-0.022	0.000	0.000	0.000	0.000
81	B	308	THR	0	0.035	0.009	38.984	-0.055	-0.055	0.000	0.000	0.000	0.000
82	B	309	LEU	0	-0.065	-0.022	34.052	-0.087	-0.087	0.000	0.000	0.000	0.000
83	B	310	ILE	0	-0.016	-0.008	33.544	0.016	0.016	0.000	0.000	0.000	0.000
84	B	311	GLU	-1	-0.677	-0.834	27.565	-10.006	-10.006	0.000	0.000	0.000	0.000
85	B	312	GLN	0	-0.023	-0.033	27.927	0.285	0.285	0.000	0.000	0.000	0.000
86	B	313	ASP	-1	-0.875	-0.907	26.589	-9.744	-9.744	0.000	0.000	0.000	0.000
87	B	314	GLY	0	-0.052	-0.023	28.735	0.121	0.121	0.000	0.000	0.000	0.000
88	B	315	SER	0	-0.055	-0.049	28.361	0.235	0.235	0.000	0.000	0.000	0.000
89	B	316	ALA	0	0.028	-0.002	30.952	0.070	0.070	0.000	0.000	0.000	0.000
90	B	317	TYR	0	-0.044	-0.036	29.515	-0.347	-0.347	0.000	0.000	0.000	0.000
91	B	318	VAL	0	-0.040	-0.022	30.703	0.269	0.269	0.000	0.000	0.000	0.000
92	B	319	PRO	0	0.006	0.019	30.513	-0.267	-0.267	0.000	0.000	0.000	0.000
93	B	320	GLY	0	0.039	0.021	28.672	0.039	0.039	0.000	0.000	0.000	0.000
94	B	321	ASP	-1	-0.961	-0.976	25.079	-10.041	-10.041	0.000	0.000	0.000	0.000
95	B	322	ARG	1	0.755	0.851	23.852	10.018	10.018	0.000	0.000	0.000	0.000
96	B	323	ALA	0	0.024	0.013	26.733	0.270	0.270	0.000	0.000	0.000	0.000
97	B	324	ALA	0	0.020	0.008	28.622	0.321	0.321	0.000	0.000	0.000	0.000
98	B	325	PRO	0	0.024	0.022	28.174	-0.352	-0.352	0.000	0.000	0.000	0.000
99	B	326	LEU	0	-0.027	-0.017	22.292	-0.089	-0.089	0.000	0.000	0.000	0.000
100	B	327	GLY	0	-0.071	-0.036	25.274	0.221	0.221	0.000	0.000	0.000	0.000
101	B	328	TYR	0	0.063	0.036	26.320	0.239	0.239	0.000	0.000	0.000	0.000
102	B	329	PRO	0	-0.005	0.007	28.954	-0.278	-0.278	0.000	0.000	0.000	0.000
103	B	330	ASP	-1	-0.763	-0.868	27.060	-10.053	-10.053	0.000	0.000	0.000	0.000
104	B	331	PHE	0	-0.059	-0.023	30.257	-0.084	-0.084	0.000	0.000	0.000	0.000
105	B	332	SER	0	0.021	-0.004	33.193	0.163	0.163	0.000	0.000	0.000	0.000
106	B	333	GLY	0	0.059	0.026	37.029	-0.060	-0.060	0.000	0.000	0.000	0.000
107	B	334	GLN	0	-0.054	-0.028	40.043	-0.019	-0.019	0.000	0.000	0.000	0.000
108	B	335	LEU	0	-0.011	-0.018	35.596	-0.053	-0.053	0.000	0.000	0.000	0.000
109	B	336	GLU	-1	-0.723	-0.799	39.701	-6.792	-6.792	0.000	0.000	0.000	0.000
110	B	337	ILE	0	-0.023	-0.025	37.248	-0.242	-0.242	0.000	0.000	0.000	0.000
111	B	338	GLU	-1	-0.873	-0.952	38.707	-6.887	-6.887	0.000	0.000	0.000	0.000
112	B	339	VAL	0	0.019	0.004	38.593	-0.221	-0.221	0.000	0.000	0.000	0.000
113	B	340	GLN	0	-0.013	-0.011	38.542	0.253	0.253	0.000	0.000	0.000	0.000
114	B	341	THR	0	0.018	0.015	39.392	-0.088	-0.088	0.000	0.000	0.000	0.000
115	B	342	GLU	-1	-0.858	-0.918	36.478	-7.741	-7.741	0.000	0.000	0.000	0.000
116	B	343	THR	0	-0.051	-0.026	35.155	0.140	0.140	0.000	0.000	0.000	0.000
117	B	344	THR	0	0.003	0.009	35.640	-0.251	-0.251	0.000	0.000	0.000	0.000
118	B	345	LYS	1	0.841	0.893	36.789	6.659	6.659	0.000	0.000	0.000	0.000
119	B	346	THR	0	0.017	-0.005	38.913	0.065	0.065	0.000	0.000	0.000	0.000
120	B	347	GLY	0	-0.018	-0.004	40.869	0.103	0.103	0.000	0.000	0.000	0.000
121	B	348	ASP	-1	-0.812	-0.882	40.575	-6.828	-6.828	0.000	0.000	0.000	0.000
122	B	349	LYS	1	0.918	0.946	43.565	5.960	5.960	0.000	0.000	0.000	0.000
123	B	350	LEU	0	0.015	0.014	40.622	-0.041	-0.041	0.000	0.000	0.000	0.000
124	B	351	LYS	1	0.878	0.935	44.264	6.013	6.013	0.000	0.000	0.000	0.000
125	B	352	VAL	0	0.029	0.007	42.097	-0.133	-0.133	0.000	0.000	0.000	0.000
126	B	353	THR	0	-0.054	-0.029	43.818	0.213	0.213	0.000	0.000	0.000	0.000
127	B	354	THR	0	0.008	0.016	43.157	-0.120	-0.120	0.000	0.000	0.000	0.000
128	B	355	PHE	0	-0.014	-0.014	42.956	0.154	0.154	0.000	0.000	0.000	0.000
129	B	356	GLU	-1	-0.914	-0.956	43.163	-6.353	-6.353	0.000	0.000	0.000	0.000
130	B	357	MET	0	-0.006	-0.010	36.776	0.083	0.083	0.000	0.000	0.000	0.000
131	B	358	ILE	0	-0.019	-0.001	40.857	-0.162	-0.162	0.000	0.000	0.000	0.000
132	B	359	LEU	0	0.005	0.014	35.459	-0.016	-0.016	0.000	0.000	0.000	0.000
133	B	360	GLY	0	0.018	0.011	38.450	-0.120	-0.120	0.000	0.000	0.000	0.000
134	B	361	PRO	0	0.024	0.012	39.896	0.101	0.101	0.000	0.000	0.000	0.000
135	B	362	THR	0	-0.041	-0.025	42.604	0.118	0.118	0.000	0.000	0.000	0.000
136	B	363	THR	0	-0.075	-0.037	44.894	0.137	0.137	0.000	0.000	0.000	0.000
137	B	364	ASN	0	-0.015	0.002	47.078	-0.099	-0.099	0.000	0.000	0.000	0.000
138	B	365	ALA	0	0.018	-0.003	44.943	0.049	0.049	0.000	0.000	0.000	0.000
139	B	366	ASP	-1	-0.794	-0.849	43.168	-6.689	-6.689	0.000	0.000	0.000	0.000
140	B	367	GLN	0	0.024	0.004	39.276	-0.046	-0.046	0.000	0.000	0.000	0.000
141	B	368	ALA	0	0.037	0.020	38.320	-0.090	-0.090	0.000	0.000	0.000	0.000
142	B	369	PRO	0	0.012	0.003	33.716	-0.077	-0.077	0.000	0.000	0.000	0.000
143	B	370	TYR	0	-0.081	-0.029	30.702	-0.008	-0.008	0.000	0.000	0.000	0.000
144	B	371	GLN	0	-0.028	-0.032	33.968	-0.100	-0.100	0.000	0.000	0.000	0.000
145	B	372	GLY	0	0.000	0.005	35.539	0.068	0.068	0.000	0.000	0.000	0.000
146	B	373	ARG	1	0.762	0.866	36.398	7.033	7.033	0.000	0.000	0.000	0.000
147	B	374	VAL	0	-0.004	0.005	37.241	-0.040	-0.040	0.000	0.000	0.000	0.000
148	B	375	PHE	0	0.001	-0.002	40.229	0.091	0.091	0.000	0.000	0.000	0.000
149	B	376	ALA	0	-0.029	-0.016	42.177	-0.116	-0.116	0.000	0.000	0.000	0.000
150	B	377	SER	0	0.039	0.021	44.215	0.113	0.113	0.000	0.000	0.000	0.000
151	B	378	VAL	0	-0.003	0.008	46.915	-0.100	-0.100	0.000	0.000	0.000	0.000
152	B	379	THR	0	0.033	0.024	49.387	0.095	0.095	0.000	0.000	0.000	0.000
153	B	380	ALA	0	-0.026	-0.020	52.829	-0.005	-0.005	0.000	0.000	0.000	0.000
154	B	381	ALA	0	-0.024	-0.020	55.283	0.051	0.051	0.000	0.000	0.000	0.000
155	B	382	ALA	0	-0.044	-0.024	58.060	0.094	0.094	0.000	0.000	0.000	0.000
156	B	383	SER	0	0.004	0.006	55.590	-0.067	-0.067	0.000	0.000	0.000	0.000
157	B	384	LEU	0	-0.035	-0.010	50.764	0.050	0.050	0.000	0.000	0.000	0.000
158	B	385	ASP	-1	-0.927	-0.997	53.038	-5.531	-5.531	0.000	0.000	0.000	0.000
159	B	386	LEU	0	-0.042	0.019	48.131	0.000	0.000	0.000	0.000	0.000	0.000
160	B	387	VAL	0	-0.038	-0.011	48.318	0.066	0.066	0.000	0.000	0.000	0.000
161	B	388	ASP	-1	-0.798	-0.895	46.719	-6.151	-6.151	0.000	0.000	0.000	0.000
162	B	389	GLY	0	-0.037	-0.030	43.939	0.041	0.041	0.000	0.000	0.000	0.000
163	B	390	ARG	1	0.755	0.888	34.720	7.672	7.672	0.000	0.000	0.000	0.000
164	B	391	VAL	0	-0.036	-0.020	38.722	0.084	0.084	0.000	0.000	0.000	0.000
165	B	392	ARG	1	0.876	0.933	29.648	8.767	8.767	0.000	0.000	0.000	0.000
166	B	393	ALA	0	-0.015	0.002	35.153	0.192	0.192	0.000	0.000	0.000	0.000
167	B	394	VAL	0	0.004	-0.011	33.106	-0.308	-0.308	0.000	0.000	0.000	0.000
168	B	395	PRO	0	0.020	0.015	32.531	0.262	0.262	0.000	0.000	0.000	0.000
169	B	396	ARG	1	0.709	0.849	35.763	6.885	6.885	0.000	0.000	0.000	0.000
170	B	397	SER	0	-0.073	-0.079	38.364	-0.005	-0.005	0.000	0.000	0.000	0.000
171	B	398	ILE	0	-0.016	-0.008	37.130	-0.037	-0.037	0.000	0.000	0.000	0.000
172	B	399	TYR	0	0.034	0.018	39.649	0.084	0.084	0.000	0.000	0.000	0.000
173	B	400	GLY	0	0.050	0.026	42.335	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	401	PHE	0	-0.023	-0.019	33.152	-0.100	-0.100	0.000	0.000	0.000	0.000
175	B	402	GLN	0	-0.015	-0.008	37.792	0.160	0.160	0.000	0.000	0.000	0.000
176	B	403	ASP	-1	-0.798	-0.876	31.092	-9.471	-9.471	0.000	0.000	0.000	0.000
177	B	404	THR	0	-0.038	-0.022	33.523	-0.087	-0.087	0.000	0.000	0.000	0.000
178	B	405	ILE	0	-0.040	-0.019	30.270	0.074	0.074	0.000	0.000	0.000	0.000
179	B	406	PRO	0	0.033	0.039	32.577	0.168	0.168	0.000	0.000	0.000	0.000
180	B	407	GLU	-1	-0.911	-0.962	35.113	-7.277	-7.277	0.000	0.000	0.000	0.000
181	B	408	TYR	0	0.010	-0.016	29.769	-0.010	-0.010	0.000	0.000	0.000	0.000
182	B	409	ASN	0	0.004	-0.009	35.230	0.115	0.115	0.000	0.000	0.000	0.000
183	B	410	ASP	-1	-0.805	-0.895	37.295	-6.916	-6.916	0.000	0.000	0.000	0.000
184	B	411	GLY	0	-0.026	-0.012	39.845	-0.088	-0.088	0.000	0.000	0.000	0.000
185	B	412	LEU	0	-0.081	-0.036	38.610	-0.004	-0.004	0.000	0.000	0.000	0.000
186	B	413	LEU	0	-0.012	-0.005	33.054	-0.147	-0.147	0.000	0.000	0.000	0.000
187	B	414	VAL	0	0.019	0.002	31.374	0.050	0.050	0.000	0.000	0.000	0.000
188	B	415	PRO	0	-0.017	0.008	27.780	-0.133	-0.133	0.000	0.000	0.000	0.000
189	B	416	LEU	0	-0.014	-0.003	27.250	-0.017	-0.017	0.000	0.000	0.000	0.000
190	B	417	ALA	0	-0.004	-0.006	22.570	-0.233	-0.233	0.000	0.000	0.000	0.000
191	B	418	PRO	0	0.040	0.021	22.409	0.431	0.431	0.000	0.000	0.000	0.000
192	B	419	PRO	0	0.015	0.005	24.797	-0.238	-0.238	0.000	0.000	0.000	0.000
193	B	420	ILE	0	-0.029	-0.001	22.459	-0.397	-0.397	0.000	0.000	0.000	0.000
194	B	421	GLY	0	0.027	0.041	23.159	0.499	0.499	0.000	0.000	0.000	0.000
195	B	422	PRO	0	-0.031	-0.017	23.289	-0.185	-0.185	0.000	0.000	0.000	0.000
196	B	423	PHE	0	0.047	0.011	23.541	-0.565	-0.565	0.000	0.000	0.000	0.000
197	B	424	LEU	0	-0.055	-0.021	23.768	0.407	0.407	0.000	0.000	0.000	0.000
198	B	425	PRO	0	0.023	-0.007	27.460	0.192	0.192	0.000	0.000	0.000	0.000
199	B	426	GLY	0	0.004	0.006	29.716	-0.164	-0.164	0.000	0.000	0.000	0.000
200	B	427	GLU	-1	-0.793	-0.854	23.730	-13.399	-13.399	0.000	0.000	0.000	0.000
201	B	428	VAL	0	-0.004	-0.002	27.063	0.323	0.323	0.000	0.000	0.000	0.000
202	B	429	LEU	0	0.017	0.011	23.070	-0.429	-0.429	0.000	0.000	0.000	0.000
203	B	430	LEU	0	-0.069	-0.023	20.975	0.409	0.409	0.000	0.000	0.000	0.000
204	B	431	ARG	1	0.832	0.926	23.589	9.834	9.834	0.000	0.000	0.000	0.000
205	B	432	PHE	0	0.030	0.009	19.549	0.042	0.042	0.000	0.000	0.000	0.000
206	B	433	ARG	1	0.859	0.895	24.820	9.451	9.451	0.000	0.000	0.000	0.000
207	B	434	THR	0	-0.008	-0.025	28.298	0.002	0.002	0.000	0.000	0.000	0.000
208	B	435	TYR	0	-0.031	-0.025	30.083	0.078	0.078	0.000	0.000	0.000	0.000
209	B	436	MET	0	0.008	0.033	33.644	-0.056	-0.056	0.000	0.000	0.000	0.000
210	B	437	ARG	1	0.890	0.954	35.557	7.313	7.313	0.000	0.000	0.000	0.000
211	B	438	GLN	0	0.041	0.022	39.165	0.008	0.008	0.000	0.000	0.000	0.000
212	B	439	ILE	0	-0.049	-0.039	41.113	0.078	0.078	0.000	0.000	0.000	0.000
213	B	440	ASP	-1	-0.798	-0.899	44.660	-6.135	-6.135	0.000	0.000	0.000	0.000
214	B	441	THR	0	-0.064	-0.035	48.226	0.046	0.046	0.000	0.000	0.000	0.000
215	B	442	ALA	0	-0.100	-0.056	51.399	0.032	0.032	0.000	0.000	0.000	0.000
216	B	443	ASP	-1	-0.885	-0.935	48.628	-6.204	-6.204	0.000	0.000	0.000	0.000
217	B	444	ALA	0	-0.046	-0.033	43.873	-0.084	-0.084	0.000	0.000	0.000	0.000
218	B	445	ALA	0	-0.012	0.005	42.883	0.023	0.023	0.000	0.000	0.000	0.000
219	B	446	ALA	0	-0.065	-0.025	37.555	-0.111	-0.111	0.000	0.000	0.000	0.000
220	B	447	GLU	-1	-0.838	-0.915	36.733	-7.635	-7.635	0.000	0.000	0.000	0.000
221	B	448	ALA	0	-0.047	-0.036	33.136	-0.219	-0.219	0.000	0.000	0.000	0.000
222	B	449	ILE	0	0.041	0.031	29.476	0.048	0.048	0.000	0.000	0.000	0.000
223	B	450	ASP	-1	-0.776	-0.855	27.370	-10.021	-10.021	0.000	0.000	0.000	0.000
224	B	451	CYS	0	-0.044	0.000	23.285	-0.040	-0.040	0.000	0.000	0.000	0.000
225	B	452	ALA	0	0.046	0.009	20.491	-0.018	-0.018	0.000	0.000	0.000	0.000
226	B	453	LEU	0	-0.014	-0.011	15.100	-0.642	-0.642	0.000	0.000	0.000	0.000
227	B	454	PRO	0	0.050	0.042	17.805	0.527	0.527	0.000	0.000	0.000	0.000
228	B	455	GLN	0	0.032	-0.024	17.752	-0.630	-0.630	0.000	0.000	0.000	0.000
229	B	456	GLU	-1	-0.791	-0.876	16.380	-13.805	-13.805	0.000	0.000	0.000	0.000
230	B	457	PHE	0	-0.020	-0.023	13.545	-1.207	-1.207	0.000	0.000	0.000	0.000
231	B	458	VAL	0	-0.001	0.012	12.880	-1.102	-1.102	0.000	0.000	0.000	0.000
232	B	459	SER	0	-0.012	-0.011	13.524	-0.723	-0.723	0.000	0.000	0.000	0.000
233	B	460	TRP	0	-0.044	-0.010	7.562	0.453	0.453	0.000	0.000	0.000	0.000
234	B	461	PHE	0	0.030	0.004	8.191	-1.721	-1.721	0.000	0.000	0.000	0.000
235	B	462	ALA	0	-0.010	-0.004	8.913	-0.834	-0.834	0.000	0.000	0.000	0.000
236	B	463	SER	0	-0.074	-0.046	10.102	0.428	0.428	0.000	0.000	0.000	0.000
237	B	464	ASN	0	-0.092	-0.052	4.738	-2.305	-2.254	-0.001	-0.001	-0.049	0.000
238	B	465	ALA	0	-0.022	0.014	4.982	-1.949	-1.884	-0.001	-0.002	-0.060	0.000
239	B	466	PHE	0	-0.009	0.005	2.148	-3.377	-2.281	0.946	-0.687	-1.354	-0.001
240	B	467	THR	0	-0.018	-0.016	3.925	1.306	1.571	-0.001	-0.028	-0.236	0.000
241	B	468	VAL	0	0.009	0.008	5.610	-3.262	-3.262	0.000	0.000	0.000	0.000
242	B	469	GLN	0	-0.062	-0.047	5.298	2.258	2.258	0.000	0.000	0.000	0.000
243	B	470	SER	0	-0.068	-0.036	9.953	0.963	0.963	0.000	0.000	0.000	0.000
244	B	471	GLU	-1	-0.813	-0.900	13.302	-16.519	-16.519	0.000	0.000	0.000	0.000
245	B	472	ALA	0	0.044	0.019	14.274	1.163	1.163	0.000	0.000	0.000	0.000
246	B	473	LEU	0	-0.009	0.011	9.277	-1.486	-1.486	0.000	0.000	0.000	0.000
247	B	474	LEU	0	-0.060	-0.013	13.568	1.596	1.596	0.000	0.000	0.000	0.000
248	B	475	LEU	0	0.012	-0.006	13.205	-1.470	-1.470	0.000	0.000	0.000	0.000
249	B	476	ARG	1	0.848	0.916	16.549	17.830	17.830	0.000	0.000	0.000	0.000
250	B	477	TYR	0	-0.006	-0.010	18.691	-0.591	-0.591	0.000	0.000	0.000	0.000
251	B	478	ARG	1	0.811	0.857	18.033	16.642	16.642	0.000	0.000	0.000	0.000
252	B	479	ASN	0	0.048	0.035	22.532	-0.199	-0.199	0.000	0.000	0.000	0.000
253	B	480	THR	0	0.013	-0.005	20.352	0.234	0.234	0.000	0.000	0.000	0.000
254	B	481	LEU	0	-0.012	0.022	23.492	0.026	0.026	0.000	0.000	0.000	0.000
255	B	482	THR	0	-0.032	-0.046	26.936	0.183	0.183	0.000	0.000	0.000	0.000
256	B	483	GLY	0	0.010	0.011	23.993	0.128	0.128	0.000	0.000	0.000	0.000
257	B	484	GLN	0	-0.028	-0.012	24.302	-0.588	-0.588	0.000	0.000	0.000	0.000
258	B	485	LEU	0	0.011	-0.003	20.188	-0.424	-0.424	0.000	0.000	0.000	0.000
259	B	486	LEU	0	-0.058	-0.030	24.231	0.564	0.564	0.000	0.000	0.000	0.000
260	B	487	PHE	0	0.004	-0.003	21.932	0.468	0.468	0.000	0.000	0.000	0.000
261	B	488	GLU	-1	-0.795	-0.903	19.931	-15.940	-15.940	0.000	0.000	0.000	0.000
262	B	489	CYS	0	-0.045	-0.014	19.644	0.526	0.526	0.000	0.000	0.000	0.000
263	B	490	LYS	1	0.815	0.903	18.086	13.483	13.483	0.000	0.000	0.000	0.000
264	B	491	LEU	0	-0.013	0.007	12.529	0.976	0.976	0.000	0.000	0.000	0.000
265	B	492	TYR	0	-0.024	-0.043	14.964	-1.269	-1.269	0.000	0.000	0.000	0.000
266	B	493	ASN	0	0.025	-0.020	12.557	-0.805	-0.805	0.000	0.000	0.000	0.000
267	B	494	GLU	-1	-0.896	-0.937	13.861	-16.737	-16.737	0.000	0.000	0.000	0.000
268	B	495	GLY	0	0.010	0.013	15.086	0.664	0.664	0.000	0.000	0.000	0.000
269	B	496	TYR	0	-0.057	-0.029	16.020	0.600	0.600	0.000	0.000	0.000	0.000
270	B	497	ILE	0	0.022	0.000	16.954	-0.556	-0.556	0.000	0.000	0.000	0.000
271	B	498	ALA	0	-0.003	0.001	19.726	0.864	0.864	0.000	0.000	0.000	0.000
272	B	499	LEU	0	0.039	0.005	22.216	-0.569	-0.569	0.000	0.000	0.000	0.000
273	B	500	SER	0	-0.011	0.016	24.984	0.551	0.551	0.000	0.000	0.000	0.000
274	B	501	TYR	0	-0.010	-0.035	27.739	0.078	0.078	0.000	0.000	0.000	0.000
275	B	502	SER	0	-0.001	-0.006	31.058	0.069	0.069	0.000	0.000	0.000	0.000
276	B	503	GLY	0	-0.033	-0.001	34.530	0.287	0.287	0.000	0.000	0.000	0.000
277	B	504	SER	0	-0.011	-0.016	35.896	-0.111	-0.111	0.000	0.000	0.000	0.000
278	B	505	GLY	0	0.047	0.029	37.558	0.023	0.023	0.000	0.000	0.000	0.000
279	B	506	PRO	0	0.028	0.014	34.195	-0.234	-0.234	0.000	0.000	0.000	0.000
280	B	507	LEU	0	-0.030	0.004	31.016	0.192	0.192	0.000	0.000	0.000	0.000
281	B	508	THR	0	0.006	0.003	30.818	-0.192	-0.192	0.000	0.000	0.000	0.000
282	B	509	PHE	0	-0.017	-0.023	27.209	0.020	0.020	0.000	0.000	0.000	0.000
283	B	510	PRO	0	0.042	0.023	28.175	0.103	0.103	0.000	0.000	0.000	0.000
284	B	511	THR	0	0.019	0.032	25.858	-0.445	-0.445	0.000	0.000	0.000	0.000
285	B	512	ASP	-1	-0.918	-0.972	25.326	-11.330	-11.330	0.000	0.000	0.000	0.000
286	B	513	GLY	0	0.014	0.018	23.484	-0.082	-0.082	0.000	0.000	0.000	0.000
287	B	514	ILE	0	-0.025	-0.035	17.238	-0.018	-0.018	0.000	0.000	0.000	0.000
288	B	515	PHE	0	0.022	0.023	16.145	0.384	0.384	0.000	0.000	0.000	0.000
289	B	516	GLU	-1	-0.808	-0.864	14.635	-18.481	-18.481	0.000	0.000	0.000	0.000
290	B	517	VAL	0	0.035	0.011	9.844	1.140	1.140	0.000	0.000	0.000	0.000
291	B	518	VAL	0	-0.062	-0.026	12.057	-0.442	-0.442	0.000	0.000	0.000	0.000
292	B	519	SER	0	-0.015	-0.031	10.050	-2.049	-2.049	0.000	0.000	0.000	0.000
293	B	520	TRP	0	0.026	0.038	6.046	2.223	2.223	0.000	0.000	0.000	0.000
294	B	521	VAL	0	-0.035	-0.008	11.094	0.944	0.944	0.000	0.000	0.000	0.000
295	B	522	PRO	0	0.044	0.012	14.706	-0.101	-0.101	0.000	0.000	0.000	0.000
296	B	523	ARG	1	1.019	0.998	17.401	13.267	13.267	0.000	0.000	0.000	0.000
297	B	524	LEU	0	-0.064	-0.049	20.322	0.474	0.474	0.000	0.000	0.000	0.000
298	B	525	TYR	0	-0.027	0.014	18.209	0.320	0.320	0.000	0.000	0.000	0.000
299	B	526	GLN	0	0.019	0.001	20.831	0.312	0.312	0.000	0.000	0.000	0.000
300	B	527	LEU	0	-0.034	0.002	20.363	-0.187	-0.187	0.000	0.000	0.000	0.000
301	B	528	ALA	0	0.014	0.002	23.413	0.594	0.594	0.000	0.000	0.000	0.000
302	B	529	SER	0	-0.041	-0.023	25.525	-0.105	-0.105	0.000	0.000	0.000	0.000
303	B	530	VAL	0	-0.004	0.007	27.275	-0.010	-0.010	0.000	0.000	0.000	0.000
304	B	531	GLY	0	0.008	-0.015	30.000	0.276	0.276	0.000	0.000	0.000	0.000
305	B	532	SER	0	0.011	0.011	33.457	-0.161	-0.161	0.000	0.000	0.000	0.000
306	B	533	LEU	0	0.031	0.004	33.062	0.080	0.080	0.000	0.000	0.000	0.000
307	B	534	ALA	0	-0.033	0.005	36.827	0.177	0.177	0.000	0.000	0.000	0.000
308	B	535	THR	0	0.016	-0.006	39.421	0.044	0.044	0.000	0.000	0.000	0.000
309	B	536	GLY	0	-0.033	0.005	41.704	0.132	0.132	0.000	0.000	0.000	0.000
310	B	537	ARG	1	0.987	0.977	44.801	6.899	6.899	0.000	0.000	0.000	0.000
311	B	538	MET	0	0.046	0.028	46.937	0.093	0.093	0.000	0.000	0.000	0.000
312	B	539	LEU	0	-0.051	-0.019	50.153	-0.082	-0.082	0.000	0.000	0.000	0.000
313	B	540	LYS	1	0.997	0.996	51.172	6.300	6.300	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:228:ARG)