FMO DATABASE

FMODB ID: QYL3Y

Calculation Name: 1BWD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BWD

Chain ID: A

ChEMBL ID:

UniProt ID: P08078

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptAll
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	348
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5769687.977757
FMO2-HF: Nuclear repulsion	5634388.270442
FMO2-HF: Total energy	-135299.707315
FMO2-MP2: Total energy	-135697.120733

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:1:ARG)

Summations of interaction energy for fragment #1(A:1: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.
-158.795	-156.524	-0.01	-1.158	-1.104	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.943 / q_NPA : 0.963

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	3	LEU	0	0.034	0.016	3.733	-6.022	-3.895	-0.012	-1.029	-1.086	0.001
4	A	4	VAL	0	-0.014	0.013	5.885	3.300	3.300	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.044	-0.056	6.072	-4.036	-4.036	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.005	0.006	7.960	0.127	0.127	0.000	0.000	0.000	0.000
7	A	7	HIS	0	0.026	0.027	7.332	3.472	3.472	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.029	-0.034	12.546	1.676	1.676	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.725	-0.843	15.208	-16.788	-16.788	0.000	0.000	0.000	0.000
10	A	10	TRP	0	-0.007	-0.009	16.353	0.902	0.902	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.805	-0.898	12.297	-21.074	-21.074	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.058	-0.052	12.458	0.572	0.572	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.039	0.001	11.777	-2.213	-2.213	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.830	-0.909	6.827	-39.720	-39.720	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.820	-0.887	9.854	-25.175	-25.175	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.025	0.007	12.125	-0.106	-0.106	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.013	0.012	15.347	0.207	0.207	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	-0.009	17.672	0.270	0.270	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.111	0.042	21.215	0.171	0.171	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.068	-0.046	23.890	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.044	0.020	27.243	0.076	0.076	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.062	-0.041	30.009	0.296	0.296	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.023	0.024	32.192	0.275	0.275	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.048	-0.015	32.529	0.089	0.089	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.811	0.884	34.044	8.462	8.462	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.006	0.031	36.058	-0.256	-0.256	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.004	0.006	36.816	0.139	0.139	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.003	-0.006	39.206	0.235	0.235	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.011	0.008	41.950	-0.126	-0.126	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.718	-0.845	40.141	-7.898	-7.898	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.863	0.939	42.851	7.069	7.069	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.057	-0.032	37.554	-0.122	-0.122	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.046	-0.001	38.219	-0.096	-0.096	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.001	0.010	39.335	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.039	-0.030	40.502	0.030	0.030	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.030	-0.015	35.589	0.011	0.011	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.823	-0.874	35.361	-9.085	-9.085	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.042	-0.041	38.036	0.123	0.123	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.017	0.030	42.725	0.192	0.192	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.069	-0.055	45.101	0.007	0.007	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.924	-0.955	43.638	-7.212	-7.212	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.093	-0.071	44.961	0.073	0.073	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.916	-0.943	48.450	-5.937	-5.937	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.069	-0.080	49.398	0.032	0.032	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.008	-0.007	45.678	-0.195	-0.195	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.846	-0.914	46.502	-6.535	-6.535	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.055	-0.034	49.046	0.014	0.014	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.004	0.013	42.457	-0.043	-0.043	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.033	-0.005	43.210	0.072	0.072	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.047	-0.051	42.338	-0.097	-0.097	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.020	-0.015	41.409	0.200	0.200	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.026	-0.008	38.770	-0.194	-0.194	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.043	0.015	35.404	0.132	0.132	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.000	-0.012	39.606	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.786	-0.875	39.740	-7.928	-7.928	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.884	0.931	38.967	7.159	7.159	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.032	0.016	37.053	-0.135	-0.135	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.006	0.030	34.776	-0.278	-0.278	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.811	0.877	34.155	7.770	7.770	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.778	-0.873	34.644	-8.043	-8.043	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.006	-0.034	31.869	-0.262	-0.262	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.774	-0.865	28.404	-11.280	-11.280	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.940	-0.971	29.723	-9.071	-9.071	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.781	-0.859	30.484	-9.489	-9.489	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.000	-0.009	26.216	-0.381	-0.381	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.025	0.005	25.599	-0.711	-0.711	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.002	-0.009	26.059	-0.339	-0.339	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.022	-0.011	22.895	-0.328	-0.328	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.027	0.010	21.710	-0.576	-0.576	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.005	0.018	21.540	-0.606	-0.606	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.815	-0.900	23.004	-11.843	-11.843	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.009	-0.001	18.998	-0.371	-0.371	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.008	-0.011	18.336	-0.840	-0.840	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.747	0.850	19.121	11.288	11.288	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.079	-0.040	19.061	0.018	0.018	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.029	0.000	16.344	-0.597	-0.597	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.054	-0.014	14.385	-1.352	-1.352	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.012	-0.008	11.533	0.998	0.998	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.006	-0.007	13.892	-0.181	-0.181	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.752	0.842	11.893	21.494	21.494	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.773	0.844	17.177	12.671	12.671	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.016	0.024	20.168	-0.477	-0.477	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.014	0.020	22.300	0.155	0.155	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.065	-0.039	23.759	0.267	0.267	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.806	0.866	25.941	11.314	11.314	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.827	-0.875	29.517	-8.523	-8.523	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.040	-0.042	29.158	0.176	0.176	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.100	-0.084	33.912	0.206	0.206	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.003	0.005	34.936	0.214	0.214	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.022	-0.007	36.338	-0.121	-0.121	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.052	-0.023	32.512	-0.195	-0.195	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.829	0.912	35.681	7.648	7.648	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.022	0.039	34.743	-0.091	-0.091	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.024	-0.040	37.258	0.200	0.200	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.902	-0.957	39.064	-7.692	-7.692	0.000	0.000	0.000	0.000
96	A	96	TRP	0	-0.007	-0.011	33.908	0.154	0.154	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.891	-0.960	39.377	-7.462	-7.462	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.034	-0.019	37.035	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.745	-0.830	37.451	-8.062	-8.062	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.033	0.010	33.820	-0.143	-0.143	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.024	-0.019	30.975	0.194	0.194	0.000	0.000	0.000	0.000
102	A	102	HIS	0	0.024	-0.002	29.355	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.710	-0.795	25.591	-11.917	-11.917	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.020	-0.018	25.841	-0.387	-0.387	0.000	0.000	0.000	0.000
105	A	105	CYS	0	-0.011	-0.001	25.611	-0.068	-0.068	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.054	0.026	20.875	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.780	0.865	19.080	15.005	15.005	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.776	-0.884	22.505	-11.489	-11.489	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.051	0.005	23.706	0.304	0.304	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.065	-0.021	17.899	-0.255	-0.255	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.035	0.016	18.961	-0.116	-0.116	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.008	-0.001	13.491	-0.135	-0.135	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.003	0.006	14.508	0.445	0.445	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.096	0.054	10.633	0.231	0.231	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.001	0.023	6.264	-1.835	-1.835	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.044	-0.027	9.095	1.496	1.496	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.030	0.025	12.381	0.055	0.055	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.019	-0.009	14.942	0.297	0.297	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.714	-0.829	18.423	-14.023	-14.023	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.018	-0.019	21.120	0.150	0.150	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.046	0.000	24.108	0.170	0.170	0.000	0.000	0.000	0.000
122	A	122	MET	0	0.002	0.017	25.460	0.264	0.264	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.027	0.028	29.344	0.252	0.252	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.017	0.030	32.455	0.366	0.366	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.797	0.868	32.968	7.663	7.663	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.019	0.009	33.944	-0.211	-0.211	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.788	0.855	27.256	10.859	10.859	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.029	0.030	28.698	-0.522	-0.522	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.014	-0.018	27.059	-0.357	-0.357	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.771	-0.857	24.648	-11.730	-11.730	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.035	-0.066	20.973	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.031	-0.008	21.985	-0.473	-0.473	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.014	0.018	23.801	-0.118	-0.118	0.000	0.000	0.000	0.000
134	A	134	TYR	0	-0.003	-0.029	18.886	-0.537	-0.537	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.804	0.909	18.487	13.145	13.145	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.871	-0.940	17.709	-14.707	-14.707	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.005	0.008	15.076	-0.928	-0.928	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.003	-0.007	13.704	-1.548	-1.548	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.012	0.006	13.156	-1.120	-1.120	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.835	-0.886	10.394	-23.240	-23.240	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.022	-0.040	9.281	-1.632	-1.632	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.011	0.023	8.257	-2.743	-2.743	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.051	-0.017	8.620	-1.209	-1.209	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.042	-0.027	5.003	-2.343	-2.343	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.025	-0.022	3.710	-7.497	-7.353	0.002	-0.129	-0.018	-0.001
146	A	146	SER	0	-0.064	-0.026	5.691	-0.244	-0.244	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.877	0.924	8.204	22.037	22.037	0.000	0.000	0.000	0.000
148	A	148	TRP	0	-0.019	-0.012	11.070	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.013	-0.012	14.021	0.719	0.719	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.014	-0.017	17.499	-0.057	-0.057	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.011	0.010	21.080	0.023	0.023	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.036	-0.022	24.143	0.057	0.057	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.873	0.950	24.715	11.884	11.884	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.021	0.026	28.732	0.182	0.182	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.904	0.938	32.114	8.171	8.171	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.005	0.007	33.553	0.121	0.121	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.015	-0.001	36.645	0.068	0.068	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.809	-0.907	40.416	-7.317	-7.317	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.884	-0.925	41.824	-7.265	-7.265	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.015	0.020	37.636	0.053	0.053	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.041	-0.033	36.058	-0.118	-0.118	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.006	-0.006	41.790	0.220	0.220	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.007	-0.008	44.331	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	164	GLN	0	0.007	0.000	45.306	-0.116	-0.116	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.008	0.024	44.682	0.120	0.120	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.018	0.006	44.489	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.007	0.008	41.509	-0.126	-0.126	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.041	-0.026	38.569	-0.094	-0.094	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.950	-0.971	39.043	-7.478	-7.478	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.765	0.888	40.818	7.511	7.511	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.026	0.007	34.285	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.014	-0.002	38.885	-0.110	-0.110	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.804	-0.923	35.746	-9.300	-9.300	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.933	-0.962	37.942	-7.722	-7.722	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.855	-0.936	33.664	-8.953	-8.953	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.075	-0.034	29.425	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.015	0.007	30.315	-0.173	-0.173	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.010	-0.023	24.035	-0.034	-0.034	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.746	-0.847	27.355	-10.966	-10.966	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.046	-0.023	22.019	-0.071	-0.071	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.051	0.036	24.007	-0.267	-0.267	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.028	-0.020	25.781	0.303	0.303	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.054	-0.017	21.980	0.178	0.178	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.028	-0.014	21.782	-0.145	-0.145	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.773	0.871	15.304	19.349	19.349	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.012	-0.024	18.612	-0.106	-0.106	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.034	0.015	14.957	0.229	0.229	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.004	-0.011	15.979	-0.318	-0.318	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.821	-0.864	17.793	-12.890	-12.890	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.006	-0.007	17.930	-0.459	-0.459	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.001	-0.005	21.786	0.666	0.666	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.009	-0.031	24.551	-0.508	-0.508	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.025	0.000	27.086	0.344	0.344	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.043	-0.008	30.273	-0.150	-0.150	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.017	-0.013	33.066	0.177	0.177	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.721	-0.869	35.477	-8.254	-8.254	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.014	-0.030	31.697	0.109	0.109	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.003	-0.016	31.149	-0.486	-0.486	0.000	0.000	0.000	0.000
199	A	199	ASN	0	0.044	0.033	32.057	-0.132	-0.132	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.766	-0.855	31.792	-9.835	-9.835	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.037	-0.026	31.757	-0.388	-0.388	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.017	0.008	29.291	-0.336	-0.336	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.015	0.016	27.512	-0.526	-0.526	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.897	0.948	27.027	9.270	9.270	0.000	0.000	0.000	0.000
205	A	205	TRP	0	-0.006	-0.006	21.641	-0.378	-0.378	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.017	0.009	21.306	-0.511	-0.511	0.000	0.000	0.000	0.000
207	A	207	GLN	0	0.020	0.002	22.260	-0.405	-0.405	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.034	-0.013	22.256	-0.274	-0.274	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.033	0.003	20.351	-0.328	-0.328	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.056	-0.028	17.620	-1.059	-1.059	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.001	0.009	17.197	-0.915	-0.915	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.889	-0.961	18.888	-15.337	-15.337	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.073	-0.033	14.300	-0.025	-0.025	0.000	0.000	0.000	0.000
214	A	214	TYR	0	-0.039	-0.020	13.168	-0.720	-0.720	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.044	-0.009	19.088	0.837	0.837	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.030	0.005	22.726	-0.100	-0.100	0.000	0.000	0.000	0.000
217	A	217	HIS	1	0.778	0.871	24.483	12.719	12.719	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.039	0.033	27.472	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	219	CYS	0	-0.084	-0.047	29.653	0.328	0.328	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.882	0.907	32.302	9.256	9.256	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.832	0.900	35.675	8.247	8.247	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.004	0.009	31.457	0.134	0.134	0.000	0.000	0.000	0.000
223	A	223	TYR	0	0.007	0.013	35.912	0.030	0.030	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.066	-0.046	33.797	0.043	0.043	0.000	0.000	0.000	0.000
225	A	225	SER	0	0.027	0.001	35.131	-0.183	-0.183	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.040	0.028	33.374	-0.048	-0.048	0.000	0.000	0.000	0.000
227	A	227	HIS	1	0.848	0.916	28.988	10.700	10.700	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.022	0.007	26.261	0.350	0.350	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.726	-0.867	26.643	-11.921	-11.921	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.090	-0.028	28.228	0.011	0.011	0.000	0.000	0.000	0.000
231	A	231	THR	0	0.017	0.004	30.312	0.535	0.535	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.018	0.009	26.861	0.249	0.249	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.010	0.014	25.045	-0.321	-0.321	0.000	0.000	0.000	0.000
234	A	234	PRO	0	-0.015	0.005	21.756	0.306	0.306	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.018	-0.019	22.675	-0.344	-0.344	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.871	0.919	20.092	11.644	11.644	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.019	0.009	18.115	0.567	0.567	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.050	0.016	20.869	0.235	0.235	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.059	-0.008	24.255	0.558	0.558	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.022	-0.016	25.008	-0.516	-0.516	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.019	0.031	27.282	0.451	0.451	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.044	-0.050	29.514	-0.110	-0.110	0.000	0.000	0.000	0.000
243	A	243	ASN	0	0.053	0.032	32.240	0.450	0.450	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.059	0.028	35.173	0.054	0.054	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.091	-0.050	38.619	0.191	0.191	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.884	0.936	34.429	8.991	8.991	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.012	-0.012	33.219	-0.077	-0.077	0.000	0.000	0.000	0.000
248	A	248	ASN	0	0.016	0.008	36.479	0.105	0.105	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.836	-0.921	36.912	-8.228	-8.228	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.837	-0.903	37.730	-7.881	-7.881	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.038	-0.025	36.335	0.155	0.155	0.000	0.000	0.000	0.000
252	A	252	MET	0	-0.031	0.006	30.346	-0.232	-0.232	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.036	0.010	29.210	0.080	0.080	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.826	-0.906	30.564	-9.509	-9.509	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.010	-0.013	23.297	0.083	0.083	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.008	0.002	25.225	-0.344	-0.344	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.767	0.870	28.255	9.026	9.026	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.007	0.006	27.625	0.183	0.183	0.000	0.000	0.000	0.000
259	A	259	TRP	0	-0.055	-0.031	21.507	-0.386	-0.386	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.882	-0.944	28.478	-9.687	-9.687	0.000	0.000	0.000	0.000
261	A	261	ASN	0	0.039	0.025	29.305	-0.431	-0.431	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.011	0.002	30.044	0.354	0.354	0.000	0.000	0.000	0.000
263	A	263	THR	0	0.008	-0.006	32.868	-0.117	-0.117	0.000	0.000	0.000	0.000
264	A	264	CYS	0	-0.029	-0.012	33.896	-0.027	-0.027	0.000	0.000	0.000	0.000
265	A	265	PRO	0	-0.037	-0.011	35.416	0.224	0.224	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.900	-0.954	38.203	-7.306	-7.306	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.060	-0.029	35.257	-0.123	-0.123	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.002	0.005	39.565	0.227	0.227	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.822	-0.907	40.086	-7.844	-7.844	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.040	-0.006	36.306	0.125	0.125	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.023	0.004	40.637	0.076	0.076	0.000	0.000	0.000	0.000
272	A	272	PHE	0	0.007	-0.004	40.433	-0.259	-0.259	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.024	-0.011	41.369	0.236	0.236	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.011	-0.009	42.603	-0.140	-0.140	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.811	-0.869	44.995	-6.386	-6.386	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.877	0.934	44.979	6.629	6.629	0.000	0.000	0.000	0.000
277	A	277	PRO	0	-0.090	-0.023	41.419	-0.120	-0.120	0.000	0.000	0.000	0.000
278	A	278	HIS	1	0.849	0.906	35.009	8.765	8.765	0.000	0.000	0.000	0.000
279	A	279	CYS	0	0.029	0.011	35.511	-0.286	-0.286	0.000	0.000	0.000	0.000
280	A	280	SER	0	0.018	0.015	37.272	0.157	0.157	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.069	0.009	37.650	-0.240	-0.240	0.000	0.000	0.000	0.000
282	A	282	TRP	0	0.017	0.000	35.183	-0.202	-0.202	0.000	0.000	0.000	0.000
283	A	283	ILE	0	0.006	0.019	32.916	-0.281	-0.281	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.012	-0.008	32.213	-0.295	-0.295	0.000	0.000	0.000	0.000
285	A	285	MET	0	-0.003	-0.014	30.974	-0.057	-0.057	0.000	0.000	0.000	0.000
286	A	286	ASN	0	-0.083	-0.025	27.491	-0.428	-0.428	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.012	-0.005	24.832	-0.212	-0.212	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.006	-0.003	19.461	-0.210	-0.210	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.015	0.008	19.209	0.226	0.226	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.015	-0.007	17.828	-0.782	-0.782	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.913	0.936	16.452	13.971	13.971	0.000	0.000	0.000	0.000
292	A	292	PRO	0	0.036	0.020	16.372	0.927	0.927	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.810	-0.893	19.479	-13.728	-13.728	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.022	-0.009	20.885	0.633	0.633	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.037	0.022	21.550	-0.681	-0.681	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.010	0.010	23.342	0.502	0.502	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.009	-0.008	25.660	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.750	-0.841	29.207	-9.132	-9.132	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.907	0.923	32.419	9.079	9.079	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.759	0.857	34.612	8.934	8.934	0.000	0.000	0.000	0.000
301	A	301	GLN	0	-0.009	-0.003	34.440	0.340	0.340	0.000	0.000	0.000	0.000
302	A	302	THR	0	0.019	-0.003	35.659	-0.156	-0.156	0.000	0.000	0.000	0.000
303	A	303	ALA	0	0.018	0.012	37.135	-0.071	-0.071	0.000	0.000	0.000	0.000
304	A	304	LEU	0	0.040	0.015	31.590	-0.023	-0.023	0.000	0.000	0.000	0.000
305	A	305	ILE	0	0.002	0.004	31.957	-0.207	-0.207	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.987	0.990	32.997	7.975	7.975	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.042	-0.006	33.389	0.018	0.018	0.000	0.000	0.000	0.000
308	A	308	LEU	0	0.018	-0.001	28.010	-0.107	-0.107	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.881	-0.945	30.222	-9.586	-9.586	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.799	0.909	31.799	8.786	8.786	0.000	0.000	0.000	0.000
311	A	311	HIS	0	0.001	0.005	29.915	0.482	0.482	0.000	0.000	0.000	0.000
312	A	312	GLY	0	-0.012	0.009	28.710	-0.344	-0.344	0.000	0.000	0.000	0.000
313	A	313	MET	0	-0.063	-0.011	22.034	-0.477	-0.477	0.000	0.000	0.000	0.000
314	A	314	ASN	0	-0.029	-0.009	24.605	0.845	0.845	0.000	0.000	0.000	0.000
315	A	315	VAL	0	0.014	-0.002	26.134	-0.339	-0.339	0.000	0.000	0.000	0.000
316	A	316	LEU	0	0.018	0.008	24.099	0.129	0.129	0.000	0.000	0.000	0.000
317	A	317	PRO	0	-0.015	-0.009	27.403	-0.057	-0.057	0.000	0.000	0.000	0.000
318	A	318	LEU	0	0.027	0.022	26.314	0.278	0.278	0.000	0.000	0.000	0.000
319	A	319	GLN	0	-0.062	-0.040	30.690	0.379	0.379	0.000	0.000	0.000	0.000
320	A	320	LEU	0	0.068	0.053	28.065	-0.189	-0.189	0.000	0.000	0.000	0.000
321	A	321	THR	0	-0.058	-0.065	32.593	0.249	0.249	0.000	0.000	0.000	0.000
322	A	322	HIS	0	0.007	-0.016	35.360	0.196	0.196	0.000	0.000	0.000	0.000
323	A	323	SER	0	0.011	0.001	32.950	-0.106	-0.106	0.000	0.000	0.000	0.000
324	A	324	ARG	1	0.806	0.889	34.178	7.710	7.710	0.000	0.000	0.000	0.000
325	A	325	THR	0	-0.022	-0.003	37.193	0.189	0.189	0.000	0.000	0.000	0.000
326	A	326	LEU	0	0.016	0.015	32.506	0.076	0.076	0.000	0.000	0.000	0.000
327	A	327	GLY	0	-0.023	0.011	33.424	-0.098	-0.098	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.031	-0.001	29.739	-0.285	-0.285	0.000	0.000	0.000	0.000
329	A	329	GLY	0	0.012	0.012	29.292	0.306	0.306	0.000	0.000	0.000	0.000
330	A	330	PHE	0	0.035	-0.003	25.010	-0.252	-0.252	0.000	0.000	0.000	0.000
331	A	331	HIS	1	0.771	0.886	21.677	13.054	13.054	0.000	0.000	0.000	0.000
332	A	332	CYS	0	-0.026	-0.021	23.258	-0.406	-0.406	0.000	0.000	0.000	0.000
333	A	333	ALA	0	-0.012	-0.002	24.576	-0.246	-0.246	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.027	-0.040	19.709	-0.446	-0.446	0.000	0.000	0.000	0.000
335	A	335	LEU	0	-0.042	-0.004	15.821	0.126	0.126	0.000	0.000	0.000	0.000
336	A	336	ASP	-1	-0.729	-0.837	14.977	-18.569	-18.569	0.000	0.000	0.000	0.000
337	A	337	VAL	0	0.002	0.003	10.357	-0.039	-0.039	0.000	0.000	0.000	0.000
338	A	338	ARG	1	0.751	0.842	5.335	33.988	33.988	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.822	0.918	9.184	22.021	22.021	0.000	0.000	0.000	0.000
340	A	340	THR	0	-0.012	-0.011	7.554	-2.182	-2.182	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.030	0.025	7.657	3.174	3.174	0.000	0.000	0.000	0.000
342	A	342	ALA	0	-0.058	-0.029	7.294	-4.398	-4.398	0.000	0.000	0.000	0.000
343	A	343	LEU	0	0.018	0.020	9.263	1.732	1.732	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.848	-0.897	11.834	-19.315	-19.315	0.000	0.000	0.000	0.000
345	A	345	THR	0	-0.031	-0.034	15.106	0.508	0.508	0.000	0.000	0.000	0.000
346	A	346	TYR	0	-0.036	-0.041	14.920	0.319	0.319	0.000	0.000	0.000	0.000
347	A	347	GLN	0	-0.022	-0.009	21.289	0.928	0.928	0.000	0.000	0.000	0.000
348	A	348	PHE	0	-0.052	-0.018	21.805	0.671	0.671	0.000	0.000	0.000	0.000

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