FMO DATABASE

FMODB ID: Z6ZQN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5750867.349612
FMO2-HF: Nuclear repulsion	5615573.213295
FMO2-HF: Total energy	-135294.136318
FMO2-MP2: Total energy	-135692.198116

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.
-162.467	-159.95	0.069	-1.22	-1.367	-0.006

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 : 0.920 / q_NPA : 0.934

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	0.049	0.023	3.794	-4.801	-3.425	-0.012	-0.547	-0.817	0.001
4	A	4	VAL	0	-0.017	0.014	6.237	2.879	2.879	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.008	-0.024	5.905	-2.993	-2.993	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.016	0.000	7.837	0.747	0.747	0.000	0.000	0.000	0.000
7	A	7	HIS	0	0.061	0.039	7.466	3.341	3.341	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.021	-0.018	12.686	1.704	1.704	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.812	-0.921	16.002	-16.261	-16.261	0.000	0.000	0.000	0.000
10	A	10	TRP	0	-0.018	-0.012	17.224	0.847	0.847	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.836	-0.909	13.303	-20.968	-20.968	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.064	-0.058	13.373	0.777	0.777	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.028	-0.004	13.180	-1.825	-1.825	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.811	-0.916	7.790	-34.541	-34.541	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.792	-0.874	10.080	-24.712	-24.712	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.022	-0.006	12.520	-0.216	-0.216	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.015	0.010	15.683	0.055	0.055	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.027	-0.015	18.061	0.296	0.296	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.071	0.006	21.679	0.220	0.220	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.019	0.016	24.356	0.048	0.048	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.030	0.005	27.869	0.034	0.034	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.016	-0.011	30.569	0.289	0.289	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.015	0.010	32.334	0.273	0.273	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.048	-0.027	33.264	0.068	0.068	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.862	0.924	34.567	8.432	8.432	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.032	0.020	36.600	-0.239	-0.239	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.009	0.001	37.122	0.119	0.119	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.041	0.029	39.116	0.225	0.225	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.003	0.009	41.575	-0.143	-0.143	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.732	-0.861	40.293	-7.814	-7.814	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.851	0.947	42.334	6.946	6.946	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.011	-0.016	37.545	-0.084	-0.084	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.016	0.017	37.737	-0.109	-0.109	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.016	0.002	39.402	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.063	-0.047	40.806	0.012	0.012	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.013	-0.017	35.204	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.893	-0.940	35.033	-9.025	-9.025	0.000	0.000	0.000	0.000
38	A	38	TYR	0	0.018	0.009	39.050	0.096	0.096	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.046	0.021	42.658	0.197	0.197	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.052	-0.037	45.005	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-1.018	-0.982	43.836	-7.218	-7.218	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.048	-0.028	44.719	0.067	0.067	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.971	-0.988	48.674	-5.853	-5.853	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.009	-0.015	49.787	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.007	0.006	45.579	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.901	-0.968	46.874	-6.420	-6.420	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.024	-0.026	49.488	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.062	0.008	42.805	-0.040	-0.040	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.007	0.001	43.311	0.071	0.071	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.027	-0.037	42.547	-0.080	-0.080	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.018	-0.014	41.709	0.172	0.172	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.023	-0.005	39.459	-0.191	-0.191	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.025	0.003	35.985	0.116	0.116	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.026	0.008	40.051	0.019	0.019	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.865	-0.944	39.882	-7.760	-7.760	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.881	0.954	39.352	7.050	7.050	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.058	0.019	37.184	-0.108	-0.108	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.006	0.027	34.733	-0.250	-0.250	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.908	0.935	34.703	7.580	7.580	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.826	-0.892	35.233	-7.945	-7.945	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.022	-0.035	32.303	-0.230	-0.230	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.776	-0.890	28.744	-11.004	-11.004	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.934	-0.965	30.429	-8.840	-8.840	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.810	-0.888	30.849	-9.353	-9.353	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.008	-0.011	26.736	-0.372	-0.372	0.000	0.000	0.000	0.000
66	A	66	HIS	0	0.005	-0.008	26.341	-0.714	-0.714	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.055	-0.017	26.583	-0.351	-0.351	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.007	0.008	23.205	-0.304	-0.304	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.022	0.005	22.088	-0.524	-0.524	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.013	0.009	21.983	-0.555	-0.555	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.902	-0.974	23.544	-11.690	-11.690	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.003	-0.002	19.151	-0.366	-0.366	0.000	0.000	0.000	0.000
73	A	73	THR	0	0.002	0.001	18.785	-0.849	-0.849	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.858	0.943	19.360	11.095	11.095	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.082	-0.038	19.457	-0.036	-0.036	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.035	-0.007	16.555	-0.599	-0.599	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.046	-0.007	14.549	-1.310	-1.310	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.050	-0.044	12.366	0.881	0.881	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.011	-0.009	14.453	-0.317	-0.317	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.787	0.873	11.151	21.234	21.234	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.803	0.887	17.485	12.404	12.404	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.025	0.024	20.374	-0.389	-0.389	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.029	0.037	22.304	0.081	0.081	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.045	-0.023	23.573	0.258	0.258	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.772	0.802	25.913	11.002	11.002	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.829	-0.858	29.065	-8.378	-8.378	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.036	-0.048	29.118	0.184	0.184	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.097	-0.083	33.580	0.202	0.202	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.001	0.008	33.945	0.213	0.213	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.011	-0.009	35.436	-0.136	-0.136	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.085	-0.036	31.837	-0.215	-0.215	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.913	0.947	35.097	7.601	7.601	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.008	0.010	34.547	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.062	-0.046	36.781	0.195	0.195	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.890	-0.938	38.856	-7.518	-7.518	0.000	0.000	0.000	0.000
96	A	96	TRP	0	-0.008	-0.005	33.551	0.131	0.131	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.939	-0.994	38.974	-7.372	-7.372	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.002	-0.008	36.903	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.796	-0.866	36.657	-7.960	-7.960	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.001	-0.017	33.088	-0.127	-0.127	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.017	-0.019	31.254	0.208	0.208	0.000	0.000	0.000	0.000
102	A	102	HIS	0	0.040	0.015	29.779	0.036	0.036	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.730	-0.818	26.018	-11.591	-11.591	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.006	-0.006	26.357	-0.375	-0.375	0.000	0.000	0.000	0.000
105	A	105	CYS	0	-0.030	-0.016	25.838	-0.104	-0.104	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.024	0.011	21.016	-0.057	-0.057	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.794	0.900	18.942	14.701	14.701	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.773	-0.892	22.612	-11.546	-11.546	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.039	0.004	23.831	0.329	0.329	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.041	-0.011	18.373	-0.178	-0.178	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.021	0.018	18.157	-0.052	-0.052	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.007	0.005	13.477	-0.093	-0.093	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.024	0.014	14.086	0.091	0.091	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.075	0.034	10.239	0.114	0.114	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.003	0.006	5.528	-3.650	-3.650	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.062	-0.009	8.673	0.906	0.906	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.052	0.030	12.200	0.069	0.069	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.039	-0.028	14.670	0.351	0.351	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.785	-0.865	18.281	-14.003	-14.003	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.048	-0.029	20.846	0.145	0.145	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.013	0.011	23.907	0.086	0.086	0.000	0.000	0.000	0.000
122	A	122	MET	0	-0.032	-0.009	25.379	0.216	0.216	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.072	0.051	29.178	0.248	0.248	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.041	0.067	32.387	0.344	0.344	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.878	0.945	32.758	7.613	7.613	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.054	0.031	33.356	-0.211	-0.211	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.747	0.815	27.609	10.723	10.723	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.043	0.042	28.533	-0.495	-0.495	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.028	-0.030	26.786	-0.340	-0.340	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.789	-0.836	24.511	-11.574	-11.574	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.037	-0.060	20.625	-0.075	-0.075	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.023	-0.004	21.528	-0.413	-0.413	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.007	0.010	23.058	-0.153	-0.153	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.014	0.004	18.604	-0.443	-0.443	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.956	0.987	17.885	12.785	12.785	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.882	-0.945	16.949	-14.391	-14.391	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.026	0.005	14.652	-0.758	-0.758	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.003	0.003	13.137	-1.501	-1.501	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.021	-0.001	12.372	-1.116	-1.116	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.868	-0.905	10.296	-22.185	-22.185	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.048	-0.053	8.631	-1.540	-1.540	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.016	-0.008	7.696	-2.100	-2.100	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.055	0.022	7.924	-1.532	-1.532	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.083	-0.054	4.559	-3.031	-2.946	-0.001	-0.013	-0.071	0.000
145	A	145	GLY	0	-0.050	-0.018	2.974	-8.845	-7.827	0.083	-0.658	-0.444	-0.007
146	A	146	SER	0	-0.037	-0.008	5.145	-2.103	-2.065	-0.001	-0.002	-0.035	0.000
147	A	147	ARG	1	0.881	0.934	7.753	22.234	22.234	0.000	0.000	0.000	0.000
148	A	148	TRP	0	-0.028	-0.028	10.925	-0.264	-0.264	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.003	-0.008	13.719	0.770	0.770	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.001	-0.002	17.310	-0.046	-0.046	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.025	0.005	20.826	0.095	0.095	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.026	-0.014	24.154	0.058	0.058	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.871	0.931	25.153	11.350	11.350	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.044	0.025	28.663	0.171	0.171	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.935	0.968	31.899	8.128	8.128	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.019	-0.014	33.257	0.118	0.118	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.025	-0.037	36.604	0.090	0.090	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.877	-0.969	40.318	-7.143	-7.143	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.645	-0.748	42.328	-7.323	-7.323	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.162	-0.126	37.092	0.018	0.018	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.074	-0.068	35.813	-0.116	-0.116	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.016	-0.016	41.533	0.189	0.189	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.036	-0.020	44.114	0.037	0.037	0.000	0.000	0.000	0.000
164	A	164	GLN	0	0.036	0.005	45.556	-0.122	-0.122	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.005	0.028	44.296	0.126	0.126	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.048	0.016	44.688	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.016	-0.021	41.112	-0.102	-0.102	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.065	-0.033	38.088	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.944	-0.971	38.860	-7.482	-7.482	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.766	0.887	40.367	7.510	7.510	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.013	0.007	34.104	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.059	-0.034	38.267	-0.101	-0.101	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.800	-0.928	35.080	-9.149	-9.149	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.916	-0.948	37.346	-7.581	-7.581	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.874	-0.954	33.511	-8.988	-8.988	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.062	-0.040	28.986	-0.054	-0.054	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.016	0.027	30.291	-0.140	-0.140	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.011	-0.031	23.299	-0.066	-0.066	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.771	-0.832	27.179	-10.843	-10.843	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.016	-0.016	22.040	-0.047	-0.047	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.032	0.025	23.905	-0.194	-0.194	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.009	-0.009	25.760	0.254	0.254	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.050	-0.021	21.236	0.216	0.216	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.036	-0.015	22.183	-0.168	-0.168	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.804	0.893	15.660	18.640	18.640	0.000	0.000	0.000	0.000
186	A	186	PHE	0	0.000	-0.002	18.549	-0.356	-0.356	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.033	0.016	14.916	0.218	0.218	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.011	-0.013	15.891	-0.167	-0.167	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.827	-0.876	17.304	-12.838	-12.838	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.011	-0.001	17.427	-0.363	-0.363	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.016	-0.001	21.414	0.633	0.633	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.033	-0.065	24.612	-0.409	-0.409	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.016	-0.013	26.615	0.342	0.342	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.038	-0.017	29.929	-0.092	-0.092	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.019	-0.020	32.365	0.237	0.237	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.742	-0.876	34.799	-8.144	-8.144	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.042	-0.021	31.083	0.119	0.119	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.011	-0.013	30.540	-0.463	-0.463	0.000	0.000	0.000	0.000
199	A	199	ASN	0	0.039	0.037	31.436	-0.191	-0.191	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.814	-0.886	30.958	-9.591	-9.591	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.002	0.011	30.907	-0.409	-0.409	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.023	0.031	28.612	-0.349	-0.349	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.047	0.025	26.437	-0.524	-0.524	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.903	0.962	26.291	9.490	9.490	0.000	0.000	0.000	0.000
205	A	205	TRP	0	-0.038	-0.027	21.794	-0.409	-0.409	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.012	-0.018	20.451	-0.464	-0.464	0.000	0.000	0.000	0.000
207	A	207	GLN	0	0.029	0.004	21.612	-0.503	-0.503	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.094	-0.036	21.748	-0.564	-0.564	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.004	0.012	20.077	-0.380	-0.380	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.060	-0.033	16.861	-0.917	-0.917	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.012	0.004	16.790	-0.794	-0.794	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.987	-0.992	18.112	-15.686	-15.686	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.002	-0.006	14.037	-0.094	-0.094	0.000	0.000	0.000	0.000
214	A	214	TYR	0	-0.009	-0.009	12.519	-0.430	-0.430	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.026	-0.003	18.650	0.856	0.856	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.000	-0.010	22.254	-0.137	-0.137	0.000	0.000	0.000	0.000
217	A	217	HIS	1	0.774	0.862	23.933	12.597	12.597	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.033	0.031	26.859	-0.073	-0.073	0.000	0.000	0.000	0.000
219	A	219	CYS	0	-0.044	-0.035	29.461	0.284	0.284	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.929	0.950	32.063	9.086	9.086	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.988	0.997	35.527	7.967	7.967	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.017	0.008	31.431	0.110	0.110	0.000	0.000	0.000	0.000
223	A	223	TYR	0	0.037	0.013	35.910	0.082	0.082	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.084	-0.028	33.692	0.102	0.102	0.000	0.000	0.000	0.000
225	A	225	SER	0	0.051	0.011	35.607	0.020	0.020	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.060	0.033	32.957	-0.055	-0.055	0.000	0.000	0.000	0.000
227	A	227	HIS	1	0.854	0.908	29.253	10.468	10.468	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.027	0.011	26.562	0.319	0.319	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.724	-0.849	26.484	-11.941	-11.941	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.061	-0.020	28.344	-0.073	-0.073	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.074	-0.046	30.716	0.541	0.541	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.023	0.006	27.088	0.252	0.252	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.004	0.006	26.393	-0.351	-0.351	0.000	0.000	0.000	0.000
234	A	234	PRO	0	0.028	0.016	22.678	0.219	0.219	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.021	-0.024	24.150	-0.177	-0.177	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.941	0.962	21.139	11.408	11.408	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.000	0.003	19.036	0.592	0.592	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.031	0.016	21.707	0.244	0.244	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.044	-0.011	25.141	0.522	0.522	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.024	-0.016	26.040	-0.477	-0.477	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.018	0.034	28.108	0.448	0.448	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.035	-0.019	30.420	-0.120	-0.120	0.000	0.000	0.000	0.000
243	A	243	ASN	0	0.067	0.017	33.021	0.399	0.399	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.040	0.033	35.744	0.045	0.045	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.073	-0.019	39.025	0.174	0.174	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.875	0.935	35.488	8.758	8.758	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.003	-0.012	33.390	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	ASN	0	0.035	0.007	36.667	0.087	0.087	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.859	-0.946	37.034	-8.273	-8.273	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-1.007	-1.002	38.244	-7.513	-7.513	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.142	-0.047	36.165	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	252	MET	0	-0.021	-0.008	31.469	-0.219	-0.219	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.055	0.020	29.082	0.100	0.100	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.896	-0.954	30.798	-9.442	-9.442	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.027	-0.014	23.528	0.123	0.123	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.001	-0.007	25.185	-0.317	-0.317	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.920	0.975	28.195	8.983	8.983	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.049	-0.005	28.155	0.077	0.077	0.000	0.000	0.000	0.000
259	A	259	TRP	0	-0.066	-0.029	21.558	-0.172	-0.172	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.894	-0.947	28.411	-9.481	-9.481	0.000	0.000	0.000	0.000
261	A	261	ASN	0	0.016	-0.005	30.042	-0.363	-0.363	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.004	0.002	31.613	0.356	0.356	0.000	0.000	0.000	0.000
263	A	263	THR	0	-0.007	-0.012	33.709	-0.087	-0.087	0.000	0.000	0.000	0.000
264	A	264	CYS	0	-0.069	-0.032	35.029	-0.019	-0.019	0.000	0.000	0.000	0.000
265	A	265	PRO	0	-0.011	-0.001	36.517	0.220	0.220	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.936	-0.963	39.223	-7.331	-7.331	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.035	-0.026	36.016	-0.034	-0.034	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.020	0.001	39.830	0.210	0.210	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.863	-0.940	40.368	-7.603	-7.603	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.067	-0.024	36.539	0.120	0.120	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.054	0.015	40.803	0.052	0.052	0.000	0.000	0.000	0.000
272	A	272	PHE	0	-0.002	-0.014	40.952	-0.236	-0.236	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.028	-0.008	42.145	0.232	0.232	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.004	-0.013	43.115	-0.169	-0.169	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.941	-0.944	45.517	-6.266	-6.266	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.930	0.949	45.431	6.591	6.591	0.000	0.000	0.000	0.000
277	A	277	PRO	0	-0.051	-0.011	41.824	-0.095	-0.095	0.000	0.000	0.000	0.000
278	A	278	HIS	1	0.892	0.950	35.598	8.645	8.645	0.000	0.000	0.000	0.000
279	A	279	CYS	0	0.040	0.032	35.259	-0.253	-0.253	0.000	0.000	0.000	0.000
280	A	280	SER	0	0.019	0.032	37.402	0.231	0.231	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.083	0.015	37.761	-0.215	-0.215	0.000	0.000	0.000	0.000
282	A	282	TRP	0	0.037	0.011	36.033	-0.183	-0.183	0.000	0.000	0.000	0.000
283	A	283	ILE	0	0.037	0.028	32.858	-0.271	-0.271	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.030	-0.007	32.643	-0.302	-0.302	0.000	0.000	0.000	0.000
285	A	285	MET	0	0.021	0.001	31.557	-0.069	-0.069	0.000	0.000	0.000	0.000
286	A	286	ASN	0	-0.045	0.015	28.195	-0.526	-0.526	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.024	-0.015	26.151	-0.200	-0.200	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.008	0.004	20.132	-0.265	-0.265	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.006	0.017	20.669	0.212	0.212	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.014	-0.014	18.650	-0.732	-0.732	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.914	0.955	17.783	13.758	13.758	0.000	0.000	0.000	0.000
292	A	292	PRO	0	0.012	0.011	17.758	0.869	0.869	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.821	-0.899	20.901	-13.684	-13.684	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.027	-0.005	21.584	0.556	0.556	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.040	0.028	22.831	-0.624	-0.624	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.019	-0.005	23.811	0.420	0.420	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.028	-0.002	26.484	0.033	0.033	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.729	-0.821	30.020	-8.950	-8.950	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.974	0.970	32.764	8.847	8.847	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.749	0.830	35.040	8.821	8.821	0.000	0.000	0.000	0.000
301	A	301	GLN	0	-0.005	0.019	35.127	0.321	0.321	0.000	0.000	0.000	0.000
302	A	302	THR	0	0.008	0.010	36.487	-0.176	-0.176	0.000	0.000	0.000	0.000
303	A	303	ALA	0	0.044	0.015	38.560	-0.054	-0.054	0.000	0.000	0.000	0.000
304	A	304	LEU	0	0.019	-0.006	32.535	-0.041	-0.041	0.000	0.000	0.000	0.000
305	A	305	ILE	0	0.013	0.004	32.923	-0.210	-0.210	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.994	0.993	34.437	7.814	7.814	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.038	-0.001	34.282	-0.081	-0.081	0.000	0.000	0.000	0.000
308	A	308	LEU	0	0.017	-0.003	29.271	-0.104	-0.104	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.884	-0.936	31.441	-9.776	-9.776	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.865	0.934	32.911	8.294	8.294	0.000	0.000	0.000	0.000
311	A	311	HIS	0	-0.048	-0.020	30.699	0.334	0.334	0.000	0.000	0.000	0.000
312	A	312	GLY	0	-0.030	-0.010	29.601	-0.369	-0.369	0.000	0.000	0.000	0.000
313	A	313	MET	0	-0.035	-0.001	23.774	-0.449	-0.449	0.000	0.000	0.000	0.000
314	A	314	ASN	0	-0.018	-0.019	26.531	0.850	0.850	0.000	0.000	0.000	0.000
315	A	315	VAL	0	0.019	0.010	27.063	-0.422	-0.422	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.009	0.004	24.685	0.186	0.186	0.000	0.000	0.000	0.000
317	A	317	PRO	0	-0.039	-0.019	28.420	-0.137	-0.137	0.000	0.000	0.000	0.000
318	A	318	LEU	0	0.038	0.026	26.626	0.235	0.235	0.000	0.000	0.000	0.000
319	A	319	GLN	0	-0.051	-0.047	30.860	0.218	0.218	0.000	0.000	0.000	0.000
320	A	320	LEU	0	0.050	0.048	28.446	-0.076	-0.076	0.000	0.000	0.000	0.000
321	A	321	THR	0	-0.073	-0.067	32.960	0.251	0.251	0.000	0.000	0.000	0.000
322	A	322	HIS	0	-0.041	-0.038	35.859	0.168	0.168	0.000	0.000	0.000	0.000
323	A	323	SER	0	0.017	0.019	33.439	-0.134	-0.134	0.000	0.000	0.000	0.000
324	A	324	ARG	1	0.804	0.884	34.702	7.695	7.695	0.000	0.000	0.000	0.000
325	A	325	THR	0	0.019	0.007	37.458	0.185	0.185	0.000	0.000	0.000	0.000
326	A	326	LEU	0	0.014	0.011	32.768	0.091	0.091	0.000	0.000	0.000	0.000
327	A	327	GLY	0	-0.037	-0.011	33.708	-0.110	-0.110	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.044	-0.008	30.068	-0.271	-0.271	0.000	0.000	0.000	0.000
329	A	329	GLY	0	-0.022	-0.013	29.213	0.304	0.304	0.000	0.000	0.000	0.000
330	A	330	PHE	0	0.038	0.005	25.424	-0.188	-0.188	0.000	0.000	0.000	0.000
331	A	331	HIS	1	0.760	0.880	21.697	13.051	13.051	0.000	0.000	0.000	0.000
332	A	332	CYS	0	-0.055	-0.048	23.737	-0.341	-0.341	0.000	0.000	0.000	0.000
333	A	333	ALA	0	0.006	0.013	24.978	-0.272	-0.272	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.023	-0.030	20.134	-0.420	-0.420	0.000	0.000	0.000	0.000
335	A	335	LEU	0	-0.021	0.003	15.973	0.116	0.116	0.000	0.000	0.000	0.000
336	A	336	ASP	-1	-0.778	-0.873	14.828	-19.036	-19.036	0.000	0.000	0.000	0.000
337	A	337	VAL	0	-0.001	-0.014	10.152	-0.188	-0.188	0.000	0.000	0.000	0.000
338	A	338	ARG	1	0.806	0.887	5.920	31.048	31.048	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.803	0.912	10.125	20.542	20.542	0.000	0.000	0.000	0.000
340	A	340	THR	0	-0.025	0.004	8.974	-2.072	-2.072	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.045	0.006	8.181	3.051	3.051	0.000	0.000	0.000	0.000
342	A	342	ALA	0	-0.063	-0.029	7.549	-4.244	-4.244	0.000	0.000	0.000	0.000
343	A	343	LEU	0	0.012	0.015	9.066	1.923	1.923	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.918	-0.961	11.261	-19.594	-19.594	0.000	0.000	0.000	0.000
345	A	345	THR	0	0.012	-0.006	14.729	0.067	0.067	0.000	0.000	0.000	0.000
346	A	346	TYR	0	0.006	0.010	15.119	0.496	0.496	0.000	0.000	0.000	0.000
347	A	347	GLN	0	-0.011	-0.014	20.981	0.982	0.982	0.000	0.000	0.000	0.000
348	A	348	PHE	0	-0.030	-0.004	22.768	-0.001	-0.001	0.000	0.000	0.000	0.000

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