FMO DATABASE

FMODB ID: 98NY2

Calculation Name: 1UIJ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UIJ

Chain ID: B

ChEMBL ID:

UniProt ID: P25974

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	OptH
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	370
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6252566.343162
FMO2-HF: Nuclear repulsion	6105736.472457
FMO2-HF: Total energy	-146829.870704
FMO2-MP2: Total energy	-147270.793144

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:4:ARG)

Summations of interaction energy for fragment #1(B:4: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.
-97.703	-101.12	42.686	-16.12	-23.147	-0.139

Interaction energy analysis for fragmet #1(B:4:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.807 / q_NPA : 0.881

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	6	ASP	-1	-0.850	-0.943	3.816	-33.217	-31.433	-0.027	-0.768	-0.989	-0.001
4	B	7	GLU	-1	-0.925	-0.948	5.828	-26.009	-26.009	0.000	0.000	0.000	0.000
5	B	8	ASN	0	0.000	0.001	2.616	-16.408	-12.088	0.702	-2.363	-2.658	-0.021
6	B	9	ASN	0	-0.060	-0.030	1.663	-43.850	-52.519	23.474	-7.754	-7.051	-0.080
7	B	10	PRO	0	-0.062	-0.040	2.564	6.596	7.129	2.182	-0.478	-2.236	0.000
8	B	11	PHE	0	-0.014	-0.009	5.397	4.657	4.807	-0.001	-0.004	-0.144	0.000
9	B	12	TYR	0	-0.030	-0.019	7.122	2.928	2.928	0.000	0.000	0.000	0.000
10	B	13	PHE	0	-0.063	-0.039	8.556	-1.413	-1.413	0.000	0.000	0.000	0.000
11	B	14	ARG	1	1.014	1.034	10.679	24.520	24.520	0.000	0.000	0.000	0.000
12	B	15	SER	0	0.039	0.004	13.590	0.456	0.456	0.000	0.000	0.000	0.000
13	B	16	SER	0	-0.036	-0.031	16.605	0.120	0.120	0.000	0.000	0.000	0.000
14	B	17	ASN	0	-0.041	-0.021	11.994	0.556	0.556	0.000	0.000	0.000	0.000
15	B	18	SER	0	0.019	0.005	13.623	-1.462	-1.462	0.000	0.000	0.000	0.000
16	B	19	PHE	0	-0.058	-0.018	15.447	0.079	0.079	0.000	0.000	0.000	0.000
17	B	20	GLN	0	-0.034	-0.015	19.045	0.073	0.073	0.000	0.000	0.000	0.000
18	B	21	THR	0	-0.009	-0.012	21.463	-0.052	-0.052	0.000	0.000	0.000	0.000
19	B	22	LEU	0	-0.022	0.002	24.879	0.044	0.044	0.000	0.000	0.000	0.000
20	B	23	PHE	0	0.029	0.023	27.451	0.443	0.443	0.000	0.000	0.000	0.000
21	B	24	GLU	-1	-0.939	-0.991	29.017	-11.236	-11.236	0.000	0.000	0.000	0.000
22	B	25	ASN	0	-0.016	0.019	31.778	0.044	0.044	0.000	0.000	0.000	0.000
23	B	26	GLN	0	0.061	0.021	34.238	-0.468	-0.468	0.000	0.000	0.000	0.000
24	B	27	ASN	0	-0.020	-0.025	36.608	0.030	0.030	0.000	0.000	0.000	0.000
25	B	28	GLY	0	-0.022	-0.018	33.186	0.011	0.011	0.000	0.000	0.000	0.000
26	B	29	ARG	1	0.872	0.941	24.643	12.046	12.046	0.000	0.000	0.000	0.000
27	B	30	ILE	0	0.028	0.025	27.431	-0.120	-0.120	0.000	0.000	0.000	0.000
28	B	31	ARG	1	0.855	0.921	20.670	13.982	13.982	0.000	0.000	0.000	0.000
29	B	32	LEU	0	0.037	0.033	20.681	-0.075	-0.075	0.000	0.000	0.000	0.000
30	B	33	LEU	0	0.022	0.018	15.403	-0.321	-0.321	0.000	0.000	0.000	0.000
31	B	34	GLN	0	-0.006	-0.008	11.013	0.758	0.758	0.000	0.000	0.000	0.000
32	B	35	ARG	1	0.938	0.945	15.468	16.923	16.923	0.000	0.000	0.000	0.000
33	B	36	PHE	0	0.108	0.054	13.156	-1.272	-1.272	0.000	0.000	0.000	0.000
34	B	37	ASN	0	0.062	0.029	11.512	-1.791	-1.791	0.000	0.000	0.000	0.000
35	B	38	LYS	1	0.834	0.911	11.226	17.222	17.222	0.000	0.000	0.000	0.000
36	B	39	ARG	1	0.933	1.011	6.699	33.012	33.012	0.000	0.000	0.000	0.000
37	B	40	SER	0	0.011	-0.005	5.419	-3.286	-3.286	0.000	0.000	0.000	0.000
38	B	41	PRO	0	0.033	0.003	6.819	1.967	1.967	0.000	0.000	0.000	0.000
39	B	42	GLN	0	0.016	0.012	5.099	5.303	5.303	0.000	0.000	0.000	0.000
40	B	43	LEU	0	-0.002	0.007	8.752	1.702	1.702	0.000	0.000	0.000	0.000
41	B	44	GLU	-1	-0.957	-0.986	11.651	-17.112	-17.112	0.000	0.000	0.000	0.000
42	B	45	ASN	0	0.009	-0.006	13.973	1.584	1.584	0.000	0.000	0.000	0.000
43	B	46	LEU	0	0.043	0.029	14.388	0.653	0.653	0.000	0.000	0.000	0.000
44	B	47	ARG	1	0.853	0.940	16.763	15.704	15.704	0.000	0.000	0.000	0.000
45	B	48	ASP	-1	-0.866	-0.939	17.845	-13.683	-13.683	0.000	0.000	0.000	0.000
46	B	49	TYR	0	0.008	0.003	19.395	0.416	0.416	0.000	0.000	0.000	0.000
47	B	50	ARG	1	0.790	0.885	18.504	14.580	14.580	0.000	0.000	0.000	0.000
48	B	51	ILE	0	0.039	0.038	18.959	0.509	0.509	0.000	0.000	0.000	0.000
49	B	52	VAL	0	0.009	-0.001	21.185	-0.285	-0.285	0.000	0.000	0.000	0.000
50	B	53	GLN	0	0.018	0.021	22.925	-0.125	-0.125	0.000	0.000	0.000	0.000
51	B	54	PHE	0	0.023	0.001	24.931	0.223	0.223	0.000	0.000	0.000	0.000
52	B	55	GLN	0	0.028	0.023	26.425	-0.316	-0.316	0.000	0.000	0.000	0.000
53	B	56	SER	0	0.025	0.012	30.205	0.196	0.196	0.000	0.000	0.000	0.000
54	B	57	LYS	1	0.978	0.987	33.431	9.129	9.129	0.000	0.000	0.000	0.000
55	B	58	PRO	0	-0.041	0.004	36.545	0.049	0.049	0.000	0.000	0.000	0.000
56	B	59	ASN	0	0.000	-0.024	39.433	0.230	0.230	0.000	0.000	0.000	0.000
57	B	60	THR	0	0.012	-0.004	38.173	-0.022	-0.022	0.000	0.000	0.000	0.000
58	B	61	ILE	0	-0.009	-0.018	39.865	0.025	0.025	0.000	0.000	0.000	0.000
59	B	62	LEU	0	-0.045	-0.002	33.554	-0.036	-0.036	0.000	0.000	0.000	0.000
60	B	63	LEU	0	0.014	-0.020	37.739	0.133	0.133	0.000	0.000	0.000	0.000
61	B	64	PRO	0	-0.007	-0.013	38.588	-0.213	-0.213	0.000	0.000	0.000	0.000
62	B	65	HIS	1	0.874	0.951	33.084	9.190	9.190	0.000	0.000	0.000	0.000
63	B	66	HIS	0	0.062	0.057	36.120	-0.158	-0.158	0.000	0.000	0.000	0.000
64	B	67	ALA	0	0.076	0.032	31.107	-0.091	-0.091	0.000	0.000	0.000	0.000
65	B	68	ASP	-1	-0.796	-0.860	30.565	-10.272	-10.272	0.000	0.000	0.000	0.000
66	B	69	ALA	0	-0.020	-0.041	27.874	-0.397	-0.397	0.000	0.000	0.000	0.000
67	B	70	ASP	-1	-0.798	-0.883	29.328	-9.892	-9.892	0.000	0.000	0.000	0.000
68	B	71	PHE	0	0.003	-0.011	27.387	-0.553	-0.553	0.000	0.000	0.000	0.000
69	B	72	LEU	0	0.002	0.016	26.788	0.355	0.355	0.000	0.000	0.000	0.000
70	B	73	LEU	0	-0.002	-0.016	27.877	-0.460	-0.460	0.000	0.000	0.000	0.000
71	B	74	PHE	0	0.050	0.015	26.813	0.131	0.131	0.000	0.000	0.000	0.000
72	B	75	VAL	0	-0.025	-0.002	28.474	-0.238	-0.238	0.000	0.000	0.000	0.000
73	B	76	LEU	0	-0.040	-0.007	24.045	0.077	0.077	0.000	0.000	0.000	0.000
74	B	77	SER	0	0.043	0.010	28.172	0.196	0.196	0.000	0.000	0.000	0.000
75	B	78	GLY	0	0.055	0.035	31.085	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	79	ARG	1	0.857	0.921	34.486	7.583	7.583	0.000	0.000	0.000	0.000
77	B	80	ALA	0	0.028	-0.001	35.628	-0.030	-0.030	0.000	0.000	0.000	0.000
78	B	81	ILE	0	-0.020	0.005	37.681	0.147	0.147	0.000	0.000	0.000	0.000
79	B	82	LEU	0	0.014	0.019	35.889	-0.032	-0.032	0.000	0.000	0.000	0.000
80	B	83	THR	0	-0.050	-0.028	39.268	0.242	0.242	0.000	0.000	0.000	0.000
81	B	84	LEU	0	0.018	0.007	37.765	-0.122	-0.122	0.000	0.000	0.000	0.000
82	B	85	VAL	0	-0.073	-0.037	41.590	0.192	0.192	0.000	0.000	0.000	0.000
83	B	86	ASN	0	0.019	0.013	43.441	-0.299	-0.299	0.000	0.000	0.000	0.000
84	B	87	ASN	0	-0.047	-0.037	45.015	0.079	0.079	0.000	0.000	0.000	0.000
85	B	88	ASP	-1	-0.923	-0.955	47.352	-6.439	-6.439	0.000	0.000	0.000	0.000
86	B	89	ASP	-1	-0.877	-0.939	48.164	-6.617	-6.617	0.000	0.000	0.000	0.000
87	B	90	ARG	1	0.871	0.921	46.336	6.469	6.469	0.000	0.000	0.000	0.000
88	B	91	ASP	-1	-0.830	-0.877	44.211	-6.911	-6.911	0.000	0.000	0.000	0.000
89	B	92	SER	0	-0.062	-0.060	43.486	-0.132	-0.132	0.000	0.000	0.000	0.000
90	B	93	TYR	0	0.044	0.020	39.947	0.038	0.038	0.000	0.000	0.000	0.000
91	B	94	ASN	0	-0.047	-0.034	40.727	-0.233	-0.233	0.000	0.000	0.000	0.000
92	B	95	LEU	0	-0.019	-0.006	34.773	-0.017	-0.017	0.000	0.000	0.000	0.000
93	B	96	HIS	0	-0.028	-0.038	36.431	0.158	0.158	0.000	0.000	0.000	0.000
94	B	97	PRO	0	0.039	0.009	32.004	-0.158	-0.158	0.000	0.000	0.000	0.000
95	B	98	GLY	0	-0.007	0.004	30.328	0.178	0.178	0.000	0.000	0.000	0.000
96	B	99	ASP	-1	-0.816	-0.881	31.399	-8.651	-8.651	0.000	0.000	0.000	0.000
97	B	100	ALA	0	0.006	-0.002	30.346	-0.317	-0.317	0.000	0.000	0.000	0.000
98	B	101	GLN	0	0.007	-0.017	31.999	0.336	0.336	0.000	0.000	0.000	0.000
99	B	102	ARG	1	0.899	0.972	32.452	9.240	9.240	0.000	0.000	0.000	0.000
100	B	103	ILE	0	-0.042	-0.013	33.041	0.322	0.322	0.000	0.000	0.000	0.000
101	B	104	PRO	0	0.016	0.015	33.612	-0.277	-0.277	0.000	0.000	0.000	0.000
102	B	105	ALA	0	0.025	0.002	32.558	0.048	0.048	0.000	0.000	0.000	0.000
103	B	106	GLY	0	-0.041	-0.017	34.107	0.247	0.247	0.000	0.000	0.000	0.000
104	B	107	THR	0	0.003	0.015	36.446	0.332	0.332	0.000	0.000	0.000	0.000
105	B	108	THR	0	-0.034	-0.019	37.618	-0.248	-0.248	0.000	0.000	0.000	0.000
106	B	109	TYR	0	-0.010	0.002	32.965	0.072	0.072	0.000	0.000	0.000	0.000
107	B	110	TYR	0	0.009	0.000	38.847	0.020	0.020	0.000	0.000	0.000	0.000
108	B	111	LEU	0	-0.024	-0.010	33.936	0.045	0.045	0.000	0.000	0.000	0.000
109	B	112	VAL	0	0.037	0.017	38.353	-0.007	-0.007	0.000	0.000	0.000	0.000
110	B	113	ASN	0	0.008	0.017	36.281	0.014	0.014	0.000	0.000	0.000	0.000
111	B	114	PRO	0	-0.070	-0.057	38.821	0.169	0.169	0.000	0.000	0.000	0.000
112	B	115	HIS	0	-0.007	0.014	37.624	0.305	0.305	0.000	0.000	0.000	0.000
113	B	116	ASP	-1	-0.814	-0.939	41.238	-6.966	-6.966	0.000	0.000	0.000	0.000
114	B	117	HIS	0	-0.031	-0.028	40.380	-0.079	-0.079	0.000	0.000	0.000	0.000
115	B	118	GLN	0	-0.037	0.004	34.724	-0.308	-0.308	0.000	0.000	0.000	0.000
116	B	119	ASN	0	0.066	0.014	32.077	0.355	0.355	0.000	0.000	0.000	0.000
117	B	120	LEU	0	-0.057	-0.005	32.795	-0.025	-0.025	0.000	0.000	0.000	0.000
118	B	121	LYS	1	0.844	0.911	24.456	11.790	11.790	0.000	0.000	0.000	0.000
119	B	122	MET	0	-0.012	-0.001	28.308	0.172	0.172	0.000	0.000	0.000	0.000
120	B	123	ILE	0	0.019	0.021	22.254	-0.342	-0.342	0.000	0.000	0.000	0.000
121	B	124	TRP	0	0.003	-0.019	25.457	0.318	0.318	0.000	0.000	0.000	0.000
122	B	125	LEU	0	-0.041	-0.009	21.839	-0.557	-0.557	0.000	0.000	0.000	0.000
123	B	126	ALA	0	0.017	0.006	24.017	0.549	0.549	0.000	0.000	0.000	0.000
124	B	127	ILE	0	0.013	0.003	23.859	-0.753	-0.753	0.000	0.000	0.000	0.000
125	B	128	PRO	0	-0.096	-0.057	24.111	0.451	0.451	0.000	0.000	0.000	0.000
126	B	129	VAL	0	0.048	0.028	26.950	-0.161	-0.161	0.000	0.000	0.000	0.000
127	B	130	ASN	0	-0.056	-0.022	29.689	0.182	0.182	0.000	0.000	0.000	0.000
128	B	131	LYS	1	0.928	0.951	25.300	10.766	10.766	0.000	0.000	0.000	0.000
129	B	132	PRO	0	0.022	0.031	21.677	-0.122	-0.122	0.000	0.000	0.000	0.000
130	B	133	GLY	0	0.067	0.035	20.739	-0.453	-0.453	0.000	0.000	0.000	0.000
131	B	134	ARG	1	0.784	0.879	21.666	12.605	12.605	0.000	0.000	0.000	0.000
132	B	135	TYR	0	0.008	0.011	24.053	0.103	0.103	0.000	0.000	0.000	0.000
133	B	136	ASP	-1	-0.949	-0.973	27.468	-10.796	-10.796	0.000	0.000	0.000	0.000
134	B	137	ASP	-1	-0.892	-0.950	30.229	-10.218	-10.218	0.000	0.000	0.000	0.000
135	B	138	PHE	0	-0.044	-0.025	32.581	0.202	0.202	0.000	0.000	0.000	0.000
136	B	139	PHE	0	0.008	-0.032	33.344	0.132	0.132	0.000	0.000	0.000	0.000
137	B	140	LEU	0	0.029	0.013	38.227	0.115	0.115	0.000	0.000	0.000	0.000
138	B	141	SER	0	-0.028	-0.005	40.934	0.135	0.135	0.000	0.000	0.000	0.000
139	B	142	SER	0	0.052	0.032	41.925	-0.170	-0.170	0.000	0.000	0.000	0.000
140	B	143	THR	0	-0.085	-0.038	40.237	0.067	0.067	0.000	0.000	0.000	0.000
141	B	144	GLN	0	0.032	0.010	41.702	-0.092	-0.092	0.000	0.000	0.000	0.000
142	B	145	ALA	0	-0.063	-0.025	36.045	-0.065	-0.065	0.000	0.000	0.000	0.000
143	B	146	GLN	0	-0.035	-0.021	36.385	-0.217	-0.217	0.000	0.000	0.000	0.000
144	B	147	GLN	0	0.026	0.020	38.449	0.320	0.320	0.000	0.000	0.000	0.000
145	B	148	SER	0	0.065	0.051	39.951	-0.131	-0.131	0.000	0.000	0.000	0.000
146	B	149	TYR	0	-0.001	-0.012	39.089	0.024	0.024	0.000	0.000	0.000	0.000
147	B	150	LEU	0	0.016	-0.011	41.015	0.058	0.058	0.000	0.000	0.000	0.000
148	B	151	GLN	0	-0.070	-0.035	43.775	0.052	0.052	0.000	0.000	0.000	0.000
149	B	152	GLY	0	-0.007	0.006	42.730	-0.017	-0.017	0.000	0.000	0.000	0.000
150	B	153	PHE	0	-0.046	-0.016	43.455	0.028	0.028	0.000	0.000	0.000	0.000
151	B	154	SER	0	0.022	0.002	46.901	0.076	0.076	0.000	0.000	0.000	0.000
152	B	155	HIS	1	0.953	0.960	49.646	6.191	6.191	0.000	0.000	0.000	0.000
153	B	156	ASN	0	0.099	0.058	52.710	0.101	0.101	0.000	0.000	0.000	0.000
154	B	157	ILE	0	0.013	0.022	49.687	0.072	0.072	0.000	0.000	0.000	0.000
155	B	158	LEU	0	-0.003	0.024	48.457	0.052	0.052	0.000	0.000	0.000	0.000
156	B	159	GLU	-1	-0.827	-0.920	52.231	-5.580	-5.580	0.000	0.000	0.000	0.000
157	B	160	THR	0	-0.038	-0.029	55.740	0.101	0.101	0.000	0.000	0.000	0.000
158	B	161	SER	0	-0.111	-0.080	52.547	0.022	0.022	0.000	0.000	0.000	0.000
159	B	162	PHE	0	-0.052	-0.029	49.626	-0.009	-0.009	0.000	0.000	0.000	0.000
160	B	163	HIS	0	-0.056	-0.011	55.457	0.056	0.056	0.000	0.000	0.000	0.000
161	B	164	SER	0	0.052	0.017	57.421	0.082	0.082	0.000	0.000	0.000	0.000
162	B	165	GLU	-1	-0.925	-0.935	58.634	-5.238	-5.238	0.000	0.000	0.000	0.000
163	B	166	PHE	0	-0.010	-0.037	50.909	-0.092	-0.092	0.000	0.000	0.000	0.000
164	B	167	GLU	-1	-0.863	-0.929	55.131	-5.561	-5.561	0.000	0.000	0.000	0.000
165	B	168	GLU	-1	-0.907	-0.942	56.526	-5.469	-5.469	0.000	0.000	0.000	0.000
166	B	169	ILE	0	0.000	-0.001	51.671	-0.097	-0.097	0.000	0.000	0.000	0.000
167	B	170	ASN	0	-0.009	-0.016	50.882	-0.258	-0.258	0.000	0.000	0.000	0.000
168	B	171	ARG	1	0.835	0.913	51.696	5.393	5.393	0.000	0.000	0.000	0.000
169	B	172	VAL	0	-0.055	-0.028	53.146	-0.047	-0.047	0.000	0.000	0.000	0.000
170	B	173	LEU	0	-0.062	-0.024	48.733	-0.102	-0.102	0.000	0.000	0.000	0.000
171	B	174	PHE	0	-0.041	-0.033	47.249	-0.152	-0.152	0.000	0.000	0.000	0.000
172	B	175	GLY	0	-0.018	0.009	47.688	-0.126	-0.126	0.000	0.000	0.000	0.000
173	B	183	GLN	0	0.021	-0.010	44.261	-0.065	-0.065	0.000	0.000	0.000	0.000
174	B	184	GLU	-1	-0.870	-0.930	41.050	-7.626	-7.626	0.000	0.000	0.000	0.000
175	B	185	GLY	0	-0.014	-0.058	37.819	-0.075	-0.075	0.000	0.000	0.000	0.000
176	B	186	VAL	0	0.027	0.032	34.334	0.189	0.189	0.000	0.000	0.000	0.000
177	B	187	ILE	0	-0.027	0.015	33.262	0.035	0.035	0.000	0.000	0.000	0.000
178	B	188	VAL	0	0.015	0.028	37.846	-0.003	-0.003	0.000	0.000	0.000	0.000
179	B	189	GLU	-1	-0.899	-0.955	41.334	-7.472	-7.472	0.000	0.000	0.000	0.000
180	B	190	LEU	0	-0.049	-0.039	43.251	0.155	0.155	0.000	0.000	0.000	0.000
181	B	191	SER	0	0.013	0.012	46.192	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	192	LYS	1	1.015	0.992	46.998	6.548	6.548	0.000	0.000	0.000	0.000
183	B	193	GLU	-1	-0.915	-0.955	48.860	-5.906	-5.906	0.000	0.000	0.000	0.000
184	B	194	GLN	0	0.016	-0.008	48.947	0.007	0.007	0.000	0.000	0.000	0.000
185	B	195	ILE	0	0.051	0.070	43.728	-0.035	-0.035	0.000	0.000	0.000	0.000
186	B	196	ARG	1	0.916	0.969	47.302	6.015	6.015	0.000	0.000	0.000	0.000
187	B	197	GLN	0	-0.057	-0.023	49.586	0.023	0.023	0.000	0.000	0.000	0.000
188	B	198	LEU	0	-0.070	-0.037	45.754	0.040	0.040	0.000	0.000	0.000	0.000
189	B	199	SER	0	-0.007	-0.015	45.630	-0.076	-0.076	0.000	0.000	0.000	0.000
190	B	200	ARG	1	0.905	0.962	46.866	6.002	6.002	0.000	0.000	0.000	0.000
191	B	201	ARG	1	0.949	0.962	48.916	6.408	6.408	0.000	0.000	0.000	0.000
192	B	202	ALA	0	0.004	0.028	43.661	-0.034	-0.034	0.000	0.000	0.000	0.000
193	B	203	LYS	1	0.859	0.932	44.288	7.166	7.166	0.000	0.000	0.000	0.000
194	B	204	SER	0	0.013	0.000	41.832	-0.205	-0.205	0.000	0.000	0.000	0.000
195	B	205	SER	0	-0.005	0.007	37.750	0.178	0.178	0.000	0.000	0.000	0.000
196	B	206	SER	0	0.004	-0.025	40.521	0.197	0.197	0.000	0.000	0.000	0.000
197	B	207	ARG	1	1.013	0.990	38.236	7.808	7.808	0.000	0.000	0.000	0.000
198	B	208	LYS	1	0.903	0.962	41.658	6.680	6.680	0.000	0.000	0.000	0.000
199	B	209	THR	0	0.045	0.039	39.093	0.164	0.164	0.000	0.000	0.000	0.000
200	B	210	ILE	0	-0.075	-0.033	36.020	-0.127	-0.127	0.000	0.000	0.000	0.000
201	B	211	SER	0	-0.021	-0.058	37.036	-0.242	-0.242	0.000	0.000	0.000	0.000
202	B	212	SER	0	0.020	0.069	39.338	0.065	0.065	0.000	0.000	0.000	0.000
203	B	213	GLU	-1	-0.867	-0.961	38.709	-7.857	-7.857	0.000	0.000	0.000	0.000
204	B	214	ASP	-1	-0.902	-0.941	39.054	-7.785	-7.785	0.000	0.000	0.000	0.000
205	B	215	GLU	-1	-0.823	-0.896	39.586	-7.345	-7.345	0.000	0.000	0.000	0.000
206	B	216	PRO	0	-0.052	-0.020	36.357	-0.196	-0.196	0.000	0.000	0.000	0.000
207	B	217	PHE	0	-0.041	-0.030	31.380	0.263	0.263	0.000	0.000	0.000	0.000
208	B	218	ASN	0	-0.011	-0.011	33.917	-0.419	-0.419	0.000	0.000	0.000	0.000
209	B	219	LEU	0	-0.016	0.018	27.261	0.178	0.178	0.000	0.000	0.000	0.000
210	B	220	ARG	1	0.855	0.890	27.495	10.407	10.407	0.000	0.000	0.000	0.000
211	B	221	SER	0	-0.108	-0.023	33.022	0.288	0.288	0.000	0.000	0.000	0.000
212	B	222	ARG	1	0.882	0.910	32.363	9.460	9.460	0.000	0.000	0.000	0.000
213	B	223	ASN	0	-0.012	-0.003	34.543	-0.033	-0.033	0.000	0.000	0.000	0.000
214	B	224	PRO	0	-0.028	0.002	29.711	-0.050	-0.050	0.000	0.000	0.000	0.000
215	B	225	ILE	0	-0.008	-0.007	25.956	0.276	0.276	0.000	0.000	0.000	0.000
216	B	226	TYR	0	0.014	0.014	23.858	-0.174	-0.174	0.000	0.000	0.000	0.000
217	B	227	SER	0	-0.024	-0.045	28.658	-0.079	-0.079	0.000	0.000	0.000	0.000
218	B	228	ASN	0	-0.052	-0.004	27.466	0.212	0.212	0.000	0.000	0.000	0.000
219	B	229	ASN	0	0.038	0.001	30.034	-0.031	-0.031	0.000	0.000	0.000	0.000
220	B	230	PHE	0	0.012	0.006	25.691	0.036	0.036	0.000	0.000	0.000	0.000
221	B	231	GLY	0	0.077	0.049	25.568	-0.368	-0.368	0.000	0.000	0.000	0.000
222	B	232	LYS	1	0.887	0.958	26.473	9.715	9.715	0.000	0.000	0.000	0.000
223	B	233	PHE	0	0.067	0.035	21.119	-0.371	-0.371	0.000	0.000	0.000	0.000
224	B	234	PHE	0	-0.033	-0.031	26.293	0.470	0.470	0.000	0.000	0.000	0.000
225	B	235	GLU	-1	-0.787	-0.904	24.288	-12.735	-12.735	0.000	0.000	0.000	0.000
226	B	236	ILE	0	-0.101	-0.026	27.936	0.492	0.492	0.000	0.000	0.000	0.000
227	B	237	THR	0	0.044	0.005	28.037	-0.249	-0.249	0.000	0.000	0.000	0.000
228	B	238	PRO	0	0.092	0.039	28.478	0.330	0.330	0.000	0.000	0.000	0.000
229	B	239	GLU	-1	-0.899	-0.942	31.563	-8.836	-8.836	0.000	0.000	0.000	0.000
230	B	240	LYS	1	0.850	0.927	33.554	8.556	8.556	0.000	0.000	0.000	0.000
231	B	241	ASN	0	0.000	0.006	33.318	0.139	0.139	0.000	0.000	0.000	0.000
232	B	242	PRO	0	0.007	0.013	34.309	-0.284	-0.284	0.000	0.000	0.000	0.000
233	B	243	GLN	0	0.098	0.046	34.099	-0.367	-0.367	0.000	0.000	0.000	0.000
234	B	244	LEU	0	-0.066	-0.047	29.061	-0.224	-0.224	0.000	0.000	0.000	0.000
235	B	245	ARG	1	0.888	0.944	30.482	8.614	8.614	0.000	0.000	0.000	0.000
236	B	246	ASP	-1	-0.919	-0.947	32.358	-9.216	-9.216	0.000	0.000	0.000	0.000
237	B	247	LEU	0	-0.082	-0.037	28.171	-0.197	-0.197	0.000	0.000	0.000	0.000
238	B	248	ASP	-1	-0.800	-0.886	26.975	-12.451	-12.451	0.000	0.000	0.000	0.000
239	B	249	ILE	0	-0.045	-0.045	24.530	-0.721	-0.721	0.000	0.000	0.000	0.000
240	B	250	PHE	0	-0.046	-0.014	21.110	0.432	0.432	0.000	0.000	0.000	0.000
241	B	251	LEU	0	0.009	0.010	24.635	-0.455	-0.455	0.000	0.000	0.000	0.000
242	B	252	SER	0	-0.013	-0.017	22.621	0.255	0.255	0.000	0.000	0.000	0.000
243	B	253	SER	0	0.033	0.011	23.914	-0.145	-0.145	0.000	0.000	0.000	0.000
244	B	254	VAL	0	-0.013	-0.006	21.353	0.447	0.447	0.000	0.000	0.000	0.000
245	B	255	ASP	-1	-0.810	-0.870	23.591	-11.038	-11.038	0.000	0.000	0.000	0.000
246	B	256	ILE	0	-0.031	-0.025	19.597	-0.014	-0.014	0.000	0.000	0.000	0.000
247	B	257	ASN	0	-0.005	0.002	23.663	-0.258	-0.258	0.000	0.000	0.000	0.000
248	B	258	GLU	-1	-0.915	-0.965	23.239	-11.449	-11.449	0.000	0.000	0.000	0.000
249	B	259	GLY	0	-0.006	0.013	22.007	0.377	0.377	0.000	0.000	0.000	0.000
250	B	260	ALA	0	0.009	0.026	22.248	0.224	0.224	0.000	0.000	0.000	0.000
251	B	261	LEU	0	-0.005	-0.016	17.118	-0.674	-0.674	0.000	0.000	0.000	0.000
252	B	262	LEU	0	-0.083	-0.032	17.867	0.647	0.647	0.000	0.000	0.000	0.000
253	B	263	LEU	0	-0.018	-0.022	17.605	-0.790	-0.790	0.000	0.000	0.000	0.000
254	B	264	PRO	0	0.036	0.021	15.209	-0.297	-0.297	0.000	0.000	0.000	0.000
255	B	265	HIS	1	0.851	0.925	15.771	16.817	16.817	0.000	0.000	0.000	0.000
256	B	266	PHE	0	0.018	0.021	15.580	-1.119	-1.119	0.000	0.000	0.000	0.000
257	B	267	ASN	0	-0.025	0.002	16.985	1.683	1.683	0.000	0.000	0.000	0.000
258	B	268	SER	0	0.061	0.028	18.460	-0.841	-0.841	0.000	0.000	0.000	0.000
259	B	269	LYS	1	0.876	0.942	20.204	12.307	12.307	0.000	0.000	0.000	0.000
260	B	270	ALA	0	-0.007	0.008	20.503	-0.164	-0.164	0.000	0.000	0.000	0.000
261	B	271	ILE	0	-0.016	0.003	15.632	-1.017	-1.017	0.000	0.000	0.000	0.000
262	B	272	VAL	0	-0.036	-0.014	16.040	0.899	0.899	0.000	0.000	0.000	0.000
263	B	273	ILE	0	-0.010	-0.004	15.299	-1.516	-1.516	0.000	0.000	0.000	0.000
264	B	274	LEU	0	-0.021	-0.005	14.585	1.179	1.179	0.000	0.000	0.000	0.000
265	B	275	VAL	0	0.004	-0.009	15.747	-0.985	-0.985	0.000	0.000	0.000	0.000
266	B	276	ILE	0	0.025	0.013	15.847	0.717	0.717	0.000	0.000	0.000	0.000
267	B	277	ASN	0	-0.077	-0.028	19.034	0.081	0.081	0.000	0.000	0.000	0.000
268	B	278	GLU	-1	-0.940	-0.983	22.784	-10.599	-10.599	0.000	0.000	0.000	0.000
269	B	279	GLY	0	0.054	0.024	22.243	-0.174	-0.174	0.000	0.000	0.000	0.000
270	B	280	ASP	-1	-0.860	-0.928	17.854	-14.652	-14.652	0.000	0.000	0.000	0.000
271	B	281	ALA	0	-0.024	-0.020	16.133	0.519	0.519	0.000	0.000	0.000	0.000
272	B	282	ASN	0	0.019	0.028	11.715	-1.211	-1.211	0.000	0.000	0.000	0.000
273	B	283	ILE	0	-0.031	-0.016	9.285	0.931	0.931	0.000	0.000	0.000	0.000
274	B	284	GLU	-1	-0.973	-0.991	7.754	-24.330	-24.330	0.000	0.000	0.000	0.000
275	B	285	LEU	0	-0.014	-0.005	6.420	1.979	1.979	0.000	0.000	0.000	0.000
276	B	286	VAL	0	-0.041	-0.023	6.238	-3.269	-3.269	0.000	0.000	0.000	0.000
277	B	287	GLY	0	0.042	0.019	6.917	1.619	1.619	0.000	0.000	0.000	0.000
278	B	288	ILE	0	-0.040	-0.036	8.055	0.604	0.604	0.000	0.000	0.000	0.000
279	B	289	LYS	1	0.911	0.951	5.928	22.698	22.698	0.000	0.000	0.000	0.000
280	B	302	LEU	0	-0.010	-0.027	13.696	-0.251	-0.251	0.000	0.000	0.000	0.000
281	B	303	GLU	-1	-0.919	-0.939	9.872	-25.238	-25.238	0.000	0.000	0.000	0.000
282	B	304	VAL	0	0.015	0.003	9.296	-1.832	-1.832	0.000	0.000	0.000	0.000
283	B	305	GLN	0	-0.012	0.043	3.777	-6.802	-6.544	0.000	-0.022	-0.237	0.000
284	B	306	ARG	1	0.958	0.966	3.921	30.878	31.408	0.000	-0.194	-0.336	0.000
285	B	307	TYR	0	-0.022	-0.038	2.111	-19.404	-21.242	16.310	-5.381	-9.091	-0.036
286	B	308	ARG	1	0.942	0.976	3.035	32.807	32.322	0.046	0.844	-0.405	-0.001
287	B	309	ALA	0	0.023	0.005	5.698	-4.144	-4.144	0.000	0.000	0.000	0.000
288	B	310	GLU	-1	-0.890	-0.904	8.440	-17.029	-17.029	0.000	0.000	0.000	0.000
289	B	311	LEU	0	-0.112	-0.064	10.729	-0.573	-0.573	0.000	0.000	0.000	0.000
290	B	312	SER	0	0.062	0.021	14.091	0.741	0.741	0.000	0.000	0.000	0.000
291	B	313	GLU	-1	-0.804	-0.895	17.549	-12.543	-12.543	0.000	0.000	0.000	0.000
292	B	314	ASP	-1	-0.912	-0.974	19.407	-13.702	-13.702	0.000	0.000	0.000	0.000
293	B	315	ASP	-1	-0.792	-0.858	14.149	-19.690	-19.690	0.000	0.000	0.000	0.000
294	B	316	VAL	0	-0.030	-0.030	14.090	0.629	0.629	0.000	0.000	0.000	0.000
295	B	317	PHE	0	-0.002	-0.014	7.146	-2.261	-2.261	0.000	0.000	0.000	0.000
296	B	318	VAL	0	-0.004	0.000	10.817	1.602	1.602	0.000	0.000	0.000	0.000
297	B	319	ILE	0	-0.020	-0.006	10.588	-2.438	-2.438	0.000	0.000	0.000	0.000
298	B	320	PRO	0	-0.026	-0.018	10.150	1.864	1.864	0.000	0.000	0.000	0.000
299	B	321	ALA	0	0.049	0.022	13.214	0.351	0.351	0.000	0.000	0.000	0.000
300	B	322	ALA	0	-0.027	-0.017	15.192	-0.731	-0.731	0.000	0.000	0.000	0.000
301	B	323	TYR	0	-0.072	-0.027	8.247	0.123	0.123	0.000	0.000	0.000	0.000
302	B	324	PRO	0	-0.037	-0.022	11.928	0.690	0.690	0.000	0.000	0.000	0.000
303	B	325	PHE	0	0.007	-0.016	11.016	-1.652	-1.652	0.000	0.000	0.000	0.000
304	B	326	VAL	0	0.000	0.007	11.980	1.471	1.471	0.000	0.000	0.000	0.000
305	B	327	VAL	0	-0.021	-0.003	12.795	-1.175	-1.175	0.000	0.000	0.000	0.000
306	B	328	ASN	0	0.043	0.012	14.785	1.640	1.640	0.000	0.000	0.000	0.000
307	B	329	ALA	0	0.045	0.035	16.544	-0.642	-0.642	0.000	0.000	0.000	0.000
308	B	330	THR	0	-0.017	-0.020	16.733	0.518	0.518	0.000	0.000	0.000	0.000
309	B	331	SER	0	0.057	0.023	19.645	0.558	0.558	0.000	0.000	0.000	0.000
310	B	332	ASN	0	-0.001	-0.011	22.439	-0.431	-0.431	0.000	0.000	0.000	0.000
311	B	333	LEU	0	0.003	0.025	18.412	-0.172	-0.172	0.000	0.000	0.000	0.000
312	B	334	ASN	0	-0.008	-0.026	22.552	0.294	0.294	0.000	0.000	0.000	0.000
313	B	335	PHE	0	-0.010	0.004	18.950	-0.398	-0.398	0.000	0.000	0.000	0.000
314	B	336	LEU	0	0.001	0.003	20.824	0.589	0.589	0.000	0.000	0.000	0.000
315	B	337	ALA	0	-0.011	-0.018	19.186	-0.841	-0.841	0.000	0.000	0.000	0.000
316	B	338	PHE	0	0.004	0.005	20.085	0.765	0.765	0.000	0.000	0.000	0.000
317	B	339	GLY	0	0.005	0.005	19.995	-0.951	-0.951	0.000	0.000	0.000	0.000
318	B	340	ILE	0	0.036	0.002	20.178	0.688	0.688	0.000	0.000	0.000	0.000
319	B	341	ASN	0	0.022	0.015	21.705	0.159	0.159	0.000	0.000	0.000	0.000
320	B	342	ALA	0	-0.046	-0.020	23.820	-0.065	-0.065	0.000	0.000	0.000	0.000
321	B	343	GLU	-1	-0.870	-0.940	25.309	-10.222	-10.222	0.000	0.000	0.000	0.000
322	B	344	ASN	0	0.002	-0.015	27.533	-0.118	-0.118	0.000	0.000	0.000	0.000
323	B	345	ASN	0	0.018	-0.004	21.913	-0.681	-0.681	0.000	0.000	0.000	0.000
324	B	346	GLN	0	-0.043	-0.018	23.792	0.693	0.693	0.000	0.000	0.000	0.000
325	B	347	ARG	1	0.800	0.896	20.911	12.290	12.290	0.000	0.000	0.000	0.000
326	B	348	ASN	0	0.030	0.021	20.954	0.708	0.708	0.000	0.000	0.000	0.000
327	B	349	PHE	0	0.023	0.002	20.058	-0.876	-0.876	0.000	0.000	0.000	0.000
328	B	350	LEU	0	0.001	-0.011	16.750	0.259	0.259	0.000	0.000	0.000	0.000
329	B	351	ALA	0	-0.001	-0.003	20.704	0.211	0.211	0.000	0.000	0.000	0.000
330	B	352	GLY	0	0.045	0.022	22.647	-0.055	-0.055	0.000	0.000	0.000	0.000
331	B	353	GLU	-1	-0.831	-0.922	25.751	-9.086	-9.086	0.000	0.000	0.000	0.000
332	B	354	LYS	1	0.898	0.946	28.611	9.210	9.210	0.000	0.000	0.000	0.000
333	B	355	ASP	-1	-0.822	-0.912	25.684	-10.995	-10.995	0.000	0.000	0.000	0.000
334	B	356	ASN	0	-0.039	0.003	24.316	-0.715	-0.715	0.000	0.000	0.000	0.000
335	B	357	VAL	0	0.030	-0.002	21.942	0.328	0.328	0.000	0.000	0.000	0.000
336	B	358	VAL	0	0.021	0.011	21.993	0.235	0.235	0.000	0.000	0.000	0.000
337	B	359	ARG	1	0.868	0.908	24.808	9.980	9.980	0.000	0.000	0.000	0.000
338	B	360	GLN	0	-0.048	-0.013	27.810	0.521	0.521	0.000	0.000	0.000	0.000
339	B	361	ILE	0	-0.061	-0.006	24.651	0.140	0.140	0.000	0.000	0.000	0.000
340	B	362	GLU	-1	-0.906	-0.950	29.245	-8.828	-8.828	0.000	0.000	0.000	0.000
341	B	363	ARG	1	0.870	0.911	31.670	8.190	8.190	0.000	0.000	0.000	0.000
342	B	364	GLN	0	0.019	0.001	32.674	-0.239	-0.239	0.000	0.000	0.000	0.000
343	B	365	VAL	0	0.052	0.021	28.290	-0.099	-0.099	0.000	0.000	0.000	0.000
344	B	366	GLN	0	-0.042	-0.023	28.076	-0.150	-0.150	0.000	0.000	0.000	0.000
345	B	367	GLU	-1	-0.915	-0.967	28.503	-9.032	-9.032	0.000	0.000	0.000	0.000
346	B	368	LEU	0	-0.058	-0.021	29.447	-0.081	-0.081	0.000	0.000	0.000	0.000
347	B	369	ALA	0	-0.033	-0.012	24.721	-0.236	-0.236	0.000	0.000	0.000	0.000
348	B	370	PHE	0	-0.059	-0.026	21.692	-0.675	-0.675	0.000	0.000	0.000	0.000
349	B	371	PRO	0	-0.004	0.001	23.652	0.269	0.269	0.000	0.000	0.000	0.000
350	B	372	GLY	0	-0.029	-0.002	26.712	0.324	0.324	0.000	0.000	0.000	0.000
351	B	373	SER	0	0.039	0.019	28.608	0.031	0.031	0.000	0.000	0.000	0.000
352	B	374	ALA	0	0.077	0.024	30.540	-0.226	-0.226	0.000	0.000	0.000	0.000
353	B	375	GLN	0	-0.017	-0.026	32.155	-0.072	-0.072	0.000	0.000	0.000	0.000
354	B	376	ASP	-1	-0.889	-0.934	29.357	-9.162	-9.162	0.000	0.000	0.000	0.000
355	B	377	VAL	0	0.027	0.020	26.555	-0.197	-0.197	0.000	0.000	0.000	0.000
356	B	378	GLU	-1	-0.791	-0.886	28.291	-8.924	-8.924	0.000	0.000	0.000	0.000
357	B	379	ARG	1	0.878	0.949	30.943	8.649	8.649	0.000	0.000	0.000	0.000
358	B	380	LEU	0	-0.057	-0.042	23.426	0.018	0.018	0.000	0.000	0.000	0.000
359	B	381	LEU	0	-0.019	-0.014	24.796	-0.208	-0.208	0.000	0.000	0.000	0.000
360	B	382	LYN	0	-0.065	0.008	27.302	0.023	0.023	0.000	0.000	0.000	0.000
361	B	383	LYS	1	0.944	0.962	27.393	9.890	9.890	0.000	0.000	0.000	0.000
362	B	384	GLN	0	-0.001	0.018	23.776	0.502	0.502	0.000	0.000	0.000	0.000
363	B	385	ARG	1	0.890	0.917	27.321	8.842	8.842	0.000	0.000	0.000	0.000
364	B	386	GLU	-1	-0.886	-0.920	27.766	-9.682	-9.682	0.000	0.000	0.000	0.000
365	B	387	SER	0	-0.044	-0.057	26.363	-0.071	-0.071	0.000	0.000	0.000	0.000
366	B	388	TYR	0	-0.020	0.007	23.466	0.367	0.367	0.000	0.000	0.000	0.000
367	B	389	PHE	0	-0.011	0.004	21.976	-0.565	-0.565	0.000	0.000	0.000	0.000
368	B	390	VAL	0	-0.003	-0.008	21.931	0.396	0.396	0.000	0.000	0.000	0.000
369	B	391	ASP	-1	-0.880	-0.941	23.326	-10.793	-10.793	0.000	0.000	0.000	0.000
370	B	392	ALA	0	-0.035	-0.010	19.780	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:ARG)