FMO DATABASE

FMODB ID: G6G21

Calculation Name: 1B04-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B04

Chain ID: A

ChEMBL ID:

UniProt ID: O87703

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	312
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4584003.871405
FMO2-HF: Nuclear repulsion	4461726.015553
FMO2-HF: Total energy	-122277.855852
FMO2-MP2: Total energy	-122638.974306

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:2:ASP)

Summations of interaction energy for fragment #1(A:2:ASP)

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.
27.775	18.059	40.875	-17.824	-13.335	0.128

Interaction energy analysis for fragmet #1(A:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.814 / q_NPA : -0.868

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	4	GLN	0	-0.014	-0.023	3.556	-9.248	-6.494	-0.004	-1.240	-1.511	0.004
4	A	5	GLN	0	-0.027	-0.016	2.352	-11.464	-10.062	0.848	-0.924	-1.326	0.003
5	A	6	ALA	0	-0.006	0.016	3.572	-6.806	-4.861	0.023	-1.048	-0.920	0.004
6	A	7	GLU	-1	-0.835	-0.918	4.902	23.171	23.305	-0.001	-0.017	-0.115	0.000
7	A	8	ARG	1	0.922	0.965	7.443	-27.836	-27.836	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.850	0.908	6.862	-31.228	-31.228	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.061	0.014	8.448	-2.852	-2.852	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.033	-0.005	10.035	-3.062	-3.062	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.864	-0.924	11.345	23.696	23.696	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.015	-0.004	9.769	-1.767	-1.767	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.951	0.984	12.494	-25.135	-25.135	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.910	-0.929	15.773	14.771	14.771	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.005	-0.003	15.383	-1.203	-1.203	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.003	-0.008	15.176	-1.048	-1.048	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.057	-0.043	18.935	-1.389	-1.389	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.857	0.925	21.094	-15.235	-15.235	0.000	0.000	0.000	0.000
19	A	20	TYR	0	0.016	0.007	19.504	-0.748	-0.748	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.022	0.018	23.165	-0.412	-0.412	0.000	0.000	0.000	0.000
21	A	22	TYR	0	0.005	0.002	24.635	-0.707	-0.707	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.864	-0.915	26.594	11.088	11.088	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.045	-0.014	23.526	-0.165	-0.165	0.000	0.000	0.000	0.000
24	A	25	TYR	0	0.048	0.017	24.613	-0.394	-0.394	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.010	0.008	29.427	-0.363	-0.363	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.074	-0.042	31.361	-0.373	-0.373	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.831	-0.882	32.130	9.153	9.153	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.808	0.882	29.773	-10.585	-10.585	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.029	-0.042	30.280	0.361	0.361	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.007	0.006	27.956	-0.098	-0.098	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.034	-0.007	28.661	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.005	-0.030	27.400	0.337	0.337	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.771	-0.853	23.799	12.280	12.280	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.021	-0.028	22.208	0.632	0.632	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.830	-0.891	18.716	17.666	17.666	0.000	0.000	0.000	0.000
36	A	37	TYR	0	0.016	0.014	18.184	1.055	1.055	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.844	-0.937	18.217	15.754	15.754	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.747	0.851	14.859	-16.676	-16.676	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.016	0.004	13.996	1.741	1.741	0.000	0.000	0.000	0.000
40	A	41	MET	0	-0.006	-0.004	13.694	1.719	1.719	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.043	-0.025	14.014	1.371	1.371	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.869	-0.917	9.554	29.564	29.564	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.031	-0.007	9.204	3.248	3.248	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.010	-0.002	10.091	2.083	2.083	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.032	0.020	8.800	0.549	0.549	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.056	-0.033	5.003	4.411	4.543	-0.001	-0.001	-0.130	0.000
47	A	48	GLU	-1	-0.797	-0.885	6.956	25.013	25.013	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.954	-0.979	9.653	25.093	25.093	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.094	-0.048	1.766	-16.668	-24.794	15.732	-4.219	-3.387	0.044
50	A	51	TYR	0	-0.069	-0.082	1.604	-25.260	-33.217	24.278	-10.375	-5.946	0.073
51	A	52	PRO	0	0.023	0.039	7.841	-2.379	-2.379	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.847	-0.918	9.176	31.501	31.501	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.033	-0.027	7.549	-0.718	-0.718	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.884	0.979	11.747	-20.225	-20.225	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.026	-0.021	14.020	-1.188	-1.188	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.024	0.002	16.716	0.127	0.127	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.800	-0.915	20.092	13.629	13.629	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.077	-0.063	14.495	0.030	0.030	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.044	0.024	16.176	-0.634	-0.634	0.000	0.000	0.000	0.000
60	A	61	THR	0	0.025	-0.023	14.268	-1.118	-1.118	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.069	-0.044	17.330	-0.681	-0.681	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.770	0.881	20.428	-13.796	-13.796	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.023	-0.011	17.797	-0.564	-0.564	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.056	0.031	21.675	-0.618	-0.618	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.001	0.008	21.176	0.480	0.480	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.027	-0.018	21.453	-0.250	-0.250	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.044	0.007	24.067	-0.121	-0.121	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.013	0.015	27.276	0.305	0.305	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.923	-0.972	29.851	9.936	9.936	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.009	-0.009	32.765	-0.410	-0.410	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.030	0.022	33.001	0.307	0.307	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.862	0.918	32.309	-9.753	-9.753	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.824	0.887	36.430	-7.838	-7.838	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.034	-0.019	36.490	0.097	0.097	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.023	0.013	39.101	-0.157	-0.157	0.000	0.000	0.000	0.000
76	A	77	HIS	0	-0.073	-0.061	36.033	-0.258	-0.258	0.000	0.000	0.000	0.000
77	A	78	ARG	1	1.061	1.067	35.672	-8.693	-8.693	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.026	0.020	41.050	0.014	0.014	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.038	0.040	44.033	0.093	0.093	0.000	0.000	0.000	0.000
80	A	81	MET	0	0.009	0.008	41.575	0.034	0.034	0.000	0.000	0.000	0.000
81	A	82	MET	0	-0.048	-0.013	46.176	-0.134	-0.134	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.031	0.020	48.713	0.121	0.121	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.006	-0.021	50.522	-0.091	-0.091	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.014	0.015	53.291	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	86	ASN	0	0.009	-0.004	55.049	0.149	0.149	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.011	0.011	57.506	-0.099	-0.099	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.011	-0.032	58.230	0.099	0.099	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.012	0.003	61.273	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.763	-0.853	63.548	4.940	4.940	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.027	-0.033	64.535	-0.063	-0.063	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.782	-0.882	62.666	5.112	5.112	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.010	-0.011	58.902	0.031	0.031	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.769	0.866	62.543	-4.897	-4.897	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.808	-0.877	65.704	4.744	4.744	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.071	-0.032	57.144	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.706	-0.835	62.523	5.140	5.140	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.773	0.886	63.435	-4.773	-4.773	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.808	0.892	61.987	-5.205	-5.205	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.039	0.028	60.099	0.014	0.014	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.839	0.894	63.036	-4.928	-4.928	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.067	-0.036	65.927	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.829	-0.909	63.857	5.103	5.103	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.066	-0.016	60.822	0.039	0.039	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.010	0.001	63.854	0.017	0.017	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.956	-0.998	63.641	4.989	4.989	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.042	-0.021	58.994	0.026	0.026	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.002	0.027	56.130	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	109	TYR	0	0.006	-0.033	55.065	0.071	0.071	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.043	-0.005	48.381	0.036	0.036	0.000	0.000	0.000	0.000
110	A	111	CYS	0	-0.040	-0.006	51.605	-0.066	-0.066	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.763	-0.880	45.475	7.201	7.201	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.029	0.011	46.073	-0.134	-0.134	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.016	-0.002	46.415	0.166	0.166	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.005	-0.011	41.640	-0.054	-0.054	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.879	-0.944	45.063	6.934	6.934	0.000	0.000	0.000	0.000
116	A	117	GLY	0	-0.009	-0.009	41.876	0.132	0.132	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.069	-0.006	38.137	-0.206	-0.206	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.034	0.030	39.982	0.171	0.171	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.039	-0.036	35.740	0.012	0.012	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.062	-0.048	37.651	-0.073	-0.073	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.001	0.011	32.465	0.212	0.212	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.816	0.891	32.857	-9.754	-9.754	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.012	-0.034	28.214	0.149	0.149	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.856	-0.928	29.270	9.702	9.702	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.839	-0.908	27.749	11.468	11.468	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.064	-0.050	27.280	0.446	0.446	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.047	-0.036	21.150	0.622	0.622	0.000	0.000	0.000	0.000
128	A	129	PHE	0	-0.006	0.010	25.858	-0.576	-0.576	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.029	-0.008	26.238	0.365	0.365	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.059	-0.043	28.332	-0.107	-0.107	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.040	0.003	30.910	-0.099	-0.099	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.023	-0.016	32.886	0.011	0.011	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.011	0.006	36.350	-0.115	-0.115	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.900	0.946	39.229	-7.039	-7.039	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.022	-0.008	42.686	-0.065	-0.065	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.831	-0.914	44.220	6.841	6.841	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.009	-0.018	46.076	-0.180	-0.180	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.115	-0.046	46.043	0.027	0.027	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.029	-0.025	42.646	0.162	0.162	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.063	0.039	41.063	-0.150	-0.150	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.915	-0.933	37.443	8.210	8.210	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.730	-0.852	32.540	10.113	10.113	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.017	-0.011	32.817	0.118	0.118	0.000	0.000	0.000	0.000
144	A	145	THR	0	0.003	0.002	27.607	0.120	0.120	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.769	-0.869	24.371	13.367	13.367	0.000	0.000	0.000	0.000
146	A	147	ASN	0	-0.006	-0.031	27.111	0.556	0.556	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.007	0.013	29.499	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.833	0.918	23.006	-13.630	-13.630	0.000	0.000	0.000	0.000
149	A	150	THR	0	-0.073	-0.041	25.249	0.361	0.361	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.033	0.009	26.589	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.945	0.972	24.981	-11.543	-11.543	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.011	-0.019	27.149	0.309	0.309	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.042	-0.007	29.127	-0.173	-0.173	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.048	0.035	26.612	0.550	0.550	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.002	0.024	21.418	-0.225	-0.225	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.954	0.990	21.714	-13.861	-13.861	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.050	-0.020	24.705	-0.063	-0.063	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.839	0.913	26.931	-9.892	-9.892	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.911	-0.946	28.726	10.461	10.461	0.000	0.000	0.000	0.000
160	A	161	PRO	0	-0.049	-0.019	27.447	0.051	0.051	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.022	0.015	29.367	-0.225	-0.225	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.038	0.026	31.501	0.418	0.418	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.049	-0.013	33.650	-0.372	-0.372	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.801	-0.905	34.670	8.957	8.957	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.019	0.020	36.045	-0.250	-0.250	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.791	0.865	37.737	-7.847	-7.847	0.000	0.000	0.000	0.000
167	A	168	GLY	0	0.057	0.033	37.924	-0.039	-0.039	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.870	-0.928	38.915	7.619	7.619	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.007	0.018	36.109	0.154	0.154	0.000	0.000	0.000	0.000
170	A	171	PHE	0	-0.006	-0.019	37.196	-0.303	-0.303	0.000	0.000	0.000	0.000
171	A	172	MET	0	0.012	0.019	36.398	0.215	0.215	0.000	0.000	0.000	0.000
172	A	173	PRO	0	0.036	0.017	36.355	-0.285	-0.285	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.930	0.957	39.396	-6.899	-6.899	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.011	0.008	40.529	-0.064	-0.064	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.047	-0.015	35.390	0.265	0.265	0.000	0.000	0.000	0.000
176	A	177	PHE	0	-0.012	0.013	37.974	0.064	0.064	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.036	-0.002	40.664	-0.052	-0.052	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.945	0.966	35.325	-8.992	-8.992	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.027	0.011	36.332	-0.031	-0.031	0.000	0.000	0.000	0.000
180	A	181	ASN	0	0.044	0.011	38.697	0.120	0.120	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.898	-0.945	41.530	7.636	7.636	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.878	-0.922	35.548	9.115	9.115	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.757	0.854	38.766	-8.157	-8.157	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.862	0.937	41.370	-7.027	-7.027	0.000	0.000	0.000	0.000
185	A	186	ALA	0	-0.026	-0.017	40.789	-0.128	-0.128	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.853	0.927	37.457	-8.416	-8.416	0.000	0.000	0.000	0.000
187	A	188	GLY	0	-0.013	-0.005	42.027	-0.044	-0.044	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.893	-0.967	45.646	6.470	6.470	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.885	-0.875	40.817	8.093	8.093	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.009	-0.040	44.130	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	192	PHE	0	-0.081	-0.038	39.171	-0.076	-0.076	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.020	0.022	44.660	-0.057	-0.057	0.000	0.000	0.000	0.000
193	A	194	ASN	0	0.067	0.015	45.823	-0.033	-0.033	0.000	0.000	0.000	0.000
194	A	195	PRO	0	0.063	0.039	42.031	0.155	0.155	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.856	0.950	42.006	-7.090	-7.090	0.000	0.000	0.000	0.000
196	A	197	ASN	0	-0.010	-0.037	42.370	0.204	0.204	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.032	0.043	39.855	0.157	0.157	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.019	0.021	37.670	0.271	0.271	0.000	0.000	0.000	0.000
199	A	200	ALA	0	-0.002	-0.005	37.683	0.197	0.197	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.004	0.004	39.020	0.083	0.083	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.069	-0.064	34.356	0.217	0.217	0.000	0.000	0.000	0.000
202	A	203	LEU	0	0.006	0.000	32.926	0.272	0.272	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.949	0.986	34.927	-7.869	-7.869	0.000	0.000	0.000	0.000
204	A	205	GLN	0	-0.058	-0.018	31.480	-0.077	-0.077	0.000	0.000	0.000	0.000
205	A	206	LEU	0	0.009	-0.006	32.224	0.161	0.161	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.852	-0.928	27.540	12.107	12.107	0.000	0.000	0.000	0.000
207	A	208	PRO	0	0.029	0.038	25.420	-0.112	-0.112	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.909	0.941	21.533	-14.544	-14.544	0.000	0.000	0.000	0.000
209	A	210	VAL	0	-0.042	-0.014	26.668	-0.150	-0.150	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.014	-0.001	29.603	-0.335	-0.335	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.039	0.022	25.760	-0.173	-0.173	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.103	-0.047	27.865	-0.066	-0.066	0.000	0.000	0.000	0.000
213	A	214	ARG	1	0.902	0.945	29.729	-9.643	-9.643	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.046	-0.016	30.951	-0.565	-0.565	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.003	-0.003	31.940	-0.329	-0.329	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.816	-0.892	32.493	9.770	9.770	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.037	-0.037	33.549	-0.169	-0.169	0.000	0.000	0.000	0.000
218	A	219	PHE	0	0.031	0.024	35.620	0.086	0.086	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.026	-0.031	35.026	-0.140	-0.140	0.000	0.000	0.000	0.000
220	A	221	TYR	0	-0.028	-0.019	38.183	-0.142	-0.142	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.002	-0.019	40.686	-0.264	-0.264	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.001	0.021	38.706	0.245	0.245	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.017	-0.011	40.635	-0.231	-0.231	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.922	-0.994	41.846	7.435	7.435	0.000	0.000	0.000	0.000
225	A	226	ALA	0	0.038	0.029	42.997	0.070	0.070	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.840	-0.900	44.025	6.433	6.433	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.017	0.006	43.443	-0.024	-0.024	0.000	0.000	0.000	0.000
228	A	229	LEU	0	-0.049	-0.029	38.493	0.069	0.069	0.000	0.000	0.000	0.000
229	A	230	GLY	0	-0.015	0.001	42.291	0.078	0.078	0.000	0.000	0.000	0.000
230	A	231	ILE	0	-0.069	-0.022	41.653	-0.063	-0.063	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.013	-0.008	45.554	-0.115	-0.115	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.072	-0.059	47.849	-0.154	-0.154	0.000	0.000	0.000	0.000
233	A	234	HIS	0	-0.006	-0.016	45.207	0.161	0.161	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.086	-0.092	45.997	0.176	0.176	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.855	-0.913	44.457	7.186	7.186	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.028	0.017	42.787	0.225	0.225	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.022	-0.006	41.108	0.252	0.252	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.818	-0.896	40.049	7.710	7.710	0.000	0.000	0.000	0.000
239	A	240	TYR	0	0.014	0.013	37.369	0.323	0.323	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.028	-0.025	36.835	0.301	0.301	0.000	0.000	0.000	0.000
241	A	242	GLN	0	0.009	0.009	35.515	0.213	0.213	0.000	0.000	0.000	0.000
242	A	243	ALA	0	-0.018	-0.021	34.877	0.330	0.330	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.023	0.008	32.480	0.310	0.310	0.000	0.000	0.000	0.000
244	A	245	GLY	0	-0.054	-0.034	30.426	0.443	0.443	0.000	0.000	0.000	0.000
245	A	246	PHE	0	-0.018	0.005	31.116	0.221	0.221	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.797	0.887	33.352	-9.639	-9.639	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.006	0.011	35.130	-0.126	-0.126	0.000	0.000	0.000	0.000
248	A	249	ASN	0	-0.022	-0.009	38.791	-0.131	-0.131	0.000	0.000	0.000	0.000
249	A	250	PRO	0	0.040	0.012	40.328	-0.122	-0.122	0.000	0.000	0.000	0.000
250	A	251	GLU	-1	-0.859	-0.933	42.887	6.873	6.873	0.000	0.000	0.000	0.000
251	A	252	ARG	1	0.772	0.889	41.422	-7.827	-7.827	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.882	0.927	46.807	-6.720	-6.720	0.000	0.000	0.000	0.000
253	A	254	ARG	1	0.937	0.969	49.801	-6.357	-6.357	0.000	0.000	0.000	0.000
254	A	255	CYS	0	-0.039	-0.020	52.577	-0.030	-0.030	0.000	0.000	0.000	0.000
255	A	256	ALA	0	0.007	0.010	56.171	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	257	ASN	0	0.038	0.012	59.142	-0.068	-0.068	0.000	0.000	0.000	0.000
257	A	258	ILE	0	0.046	-0.008	60.529	0.064	0.064	0.000	0.000	0.000	0.000
258	A	259	ASP	-1	-0.833	-0.891	61.798	4.985	4.985	0.000	0.000	0.000	0.000
259	A	260	GLU	-1	-0.830	-0.928	58.450	5.514	5.514	0.000	0.000	0.000	0.000
260	A	261	VAL	0	-0.023	0.011	57.026	0.103	0.103	0.000	0.000	0.000	0.000
261	A	262	ILE	0	0.010	-0.008	57.814	0.089	0.089	0.000	0.000	0.000	0.000
262	A	263	ALA	0	-0.002	0.010	59.545	0.022	0.022	0.000	0.000	0.000	0.000
263	A	264	PHE	0	0.004	-0.018	49.894	0.051	0.051	0.000	0.000	0.000	0.000
264	A	265	VAL	0	-0.039	-0.034	55.192	0.093	0.093	0.000	0.000	0.000	0.000
265	A	266	SER	0	-0.008	-0.004	56.808	-0.014	-0.014	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.870	-0.911	53.065	6.156	6.156	0.000	0.000	0.000	0.000
267	A	268	TRP	0	0.010	-0.024	48.321	0.135	0.135	0.000	0.000	0.000	0.000
268	A	269	HIS	0	-0.042	-0.008	53.497	0.042	0.042	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.919	-0.954	55.675	5.724	5.724	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.866	0.915	50.703	-6.207	-6.207	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.847	0.933	50.352	-6.012	-6.012	0.000	0.000	0.000	0.000
272	A	273	PRO	0	-0.045	-0.030	49.515	0.180	0.180	0.000	0.000	0.000	0.000
273	A	274	GLN	0	-0.026	-0.017	49.000	0.180	0.180	0.000	0.000	0.000	0.000
274	A	275	LEU	0	0.004	0.035	45.160	0.147	0.147	0.000	0.000	0.000	0.000
275	A	276	PRO	0	-0.013	-0.001	40.779	-0.020	-0.020	0.000	0.000	0.000	0.000
276	A	277	TYR	0	0.026	0.002	41.108	0.145	0.145	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.854	-0.949	43.074	6.872	6.872	0.000	0.000	0.000	0.000
278	A	279	ILE	0	-0.051	-0.004	45.736	0.087	0.087	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.725	-0.876	48.016	6.342	6.342	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.020	0.005	50.464	-0.138	-0.138	0.000	0.000	0.000	0.000
281	A	282	ILE	0	-0.085	-0.026	50.985	0.121	0.121	0.000	0.000	0.000	0.000
282	A	283	VAL	0	0.022	0.012	48.848	-0.132	-0.132	0.000	0.000	0.000	0.000
283	A	284	ILE	0	0.002	0.009	51.412	0.030	0.030	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.804	0.885	46.698	-6.961	-6.961	0.000	0.000	0.000	0.000
285	A	286	VAL	0	0.044	0.024	53.169	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	287	ASP	-1	-0.784	-0.850	50.716	6.577	6.577	0.000	0.000	0.000	0.000
287	A	288	SER	0	0.016	0.003	51.690	0.097	0.097	0.000	0.000	0.000	0.000
288	A	289	PHE	0	0.065	0.034	46.491	-0.078	-0.078	0.000	0.000	0.000	0.000
289	A	290	ALA	0	0.009	0.017	52.671	-0.057	-0.057	0.000	0.000	0.000	0.000
290	A	291	GLN	0	0.020	-0.011	56.097	0.012	0.012	0.000	0.000	0.000	0.000
291	A	292	GLN	0	0.010	-0.014	50.682	-0.036	-0.036	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.794	0.886	51.585	-6.256	-6.256	0.000	0.000	0.000	0.000
293	A	294	ALA	0	-0.026	-0.004	56.732	-0.063	-0.063	0.000	0.000	0.000	0.000
294	A	295	LEU	0	0.007	0.028	58.712	-0.057	-0.057	0.000	0.000	0.000	0.000
295	A	296	GLY	0	0.023	0.019	57.168	-0.050	-0.050	0.000	0.000	0.000	0.000
296	A	297	ALA	0	-0.016	-0.017	55.603	0.037	0.037	0.000	0.000	0.000	0.000
297	A	298	THR	0	-0.022	-0.014	57.719	-0.074	-0.074	0.000	0.000	0.000	0.000
298	A	299	ALA	0	-0.019	-0.024	55.420	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	300	LYS	1	0.928	0.963	55.253	-5.612	-5.612	0.000	0.000	0.000	0.000
300	A	301	SER	0	0.000	0.002	54.064	0.088	0.088	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.005	0.007	52.365	-0.127	-0.127	0.000	0.000	0.000	0.000
302	A	303	ARG	1	0.849	0.917	55.615	-5.390	-5.390	0.000	0.000	0.000	0.000
303	A	304	TRP	0	0.049	0.023	49.865	-0.059	-0.059	0.000	0.000	0.000	0.000
304	A	305	ALA	0	-0.010	-0.004	52.967	0.067	0.067	0.000	0.000	0.000	0.000
305	A	306	ILE	0	-0.022	0.010	54.983	-0.074	-0.074	0.000	0.000	0.000	0.000
306	A	307	ALA	0	-0.004	-0.008	52.777	0.122	0.122	0.000	0.000	0.000	0.000
307	A	308	TYR	0	-0.018	-0.006	54.206	-0.078	-0.078	0.000	0.000	0.000	0.000
308	A	309	LYS	1	0.807	0.909	50.927	-6.251	-6.251	0.000	0.000	0.000	0.000
309	A	310	PHE	0	0.010	0.002	52.084	-0.124	-0.124	0.000	0.000	0.000	0.000
310	A	311	PRO	0	-0.012	-0.023	56.382	0.012	0.012	0.000	0.000	0.000	0.000
311	A	312	ALA	0	-0.012	0.003	57.669	0.090	0.090	0.000	0.000	0.000	0.000
312	A	313	GLU	-1	-0.935	-0.942	55.325	5.864	5.864	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP)