FMO DATABASE

FMODB ID: V5QJ1

Calculation Name: 1VDH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VDH

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHL6

Base Structure: X-ray

Registration Date: 2023-06-22

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	247
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3288742.102375
FMO2-HF: Nuclear repulsion	3189185.3374
FMO2-HF: Total energy	-99556.764975
FMO2-MP2: Total energy	-99850.749522

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:3:ARG)

Summations of interaction energy for fragment #1(A:3: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.
-60.822	-57.967	0.566	-0.977	-2.445	0.001

Interaction energy analysis for fragmet #1(A:3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.958 / q_NPA : 0.964

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	5	VAL	0	-0.040	-0.018	3.044	-12.275	-9.614	0.567	-0.963	-2.265	0.001
4	A	6	PRO	0	-0.014	0.006	4.717	5.213	5.407	-0.001	-0.014	-0.180	0.000
5	A	7	GLU	-1	-0.848	-0.928	7.753	-29.245	-29.245	0.000	0.000	0.000	0.000
6	A	8	PRO	0	-0.004	-0.007	10.176	1.946	1.946	0.000	0.000	0.000	0.000
7	A	9	THR	0	-0.011	-0.018	13.059	0.040	0.040	0.000	0.000	0.000	0.000
8	A	10	HIS	0	-0.019	0.004	14.903	0.326	0.326	0.000	0.000	0.000	0.000
9	A	11	THR	0	-0.029	-0.032	18.262	0.190	0.190	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.030	-0.005	21.502	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.817	-0.909	23.548	-13.048	-13.048	0.000	0.000	0.000	0.000
12	A	14	GLY	0	-0.036	-0.018	26.931	0.208	0.208	0.000	0.000	0.000	0.000
13	A	15	TRP	0	-0.050	-0.028	30.699	0.016	0.016	0.000	0.000	0.000	0.000
14	A	16	HIS	0	0.032	0.044	30.502	-0.120	-0.120	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.020	-0.032	33.168	0.364	0.364	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.034	0.026	34.567	-0.173	-0.173	0.000	0.000	0.000	0.000
17	A	19	HIS	1	0.753	0.866	35.750	8.890	8.890	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.777	-0.878	38.771	-7.398	-7.398	0.000	0.000	0.000	0.000
19	A	21	PHE	0	0.025	0.010	38.794	0.173	0.173	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.839	0.874	43.406	6.923	6.923	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.009	0.008	46.700	0.012	0.012	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.009	-0.014	49.557	0.024	0.024	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.876	-0.936	53.150	-5.572	-5.572	0.000	0.000	0.000	0.000
24	A	26	PHE	0	-0.001	-0.025	54.266	0.129	0.129	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.016	0.014	58.351	0.092	0.092	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.916	0.958	57.165	5.566	5.566	0.000	0.000	0.000	0.000
27	A	29	TRP	0	-0.025	-0.021	58.346	0.054	0.054	0.000	0.000	0.000	0.000
28	A	30	PHE	0	-0.034	-0.029	58.980	0.071	0.071	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.062	-0.024	63.244	0.116	0.116	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.056	-0.011	62.948	0.070	0.070	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.012	-0.016	65.011	0.034	0.034	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.052	0.013	66.252	-0.058	-0.058	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.920	-0.951	66.659	-4.649	-4.649	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.019	0.018	63.634	-0.055	-0.055	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.847	0.933	61.987	4.961	4.961	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.881	-0.953	61.813	-5.032	-5.032	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.866	-0.930	62.747	-4.992	-4.992	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.076	-0.044	58.198	-0.099	-0.099	0.000	0.000	0.000	0.000
39	A	41	TRP	0	0.006	-0.005	56.229	-0.170	-0.170	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.882	-0.956	58.470	-5.234	-5.234	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.889	-0.937	55.734	-5.761	-5.761	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.039	-0.018	51.902	-0.127	-0.127	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.900	0.955	53.949	5.146	5.146	0.000	0.000	0.000	0.000
44	A	46	GLY	0	-0.020	-0.007	55.133	-0.052	-0.052	0.000	0.000	0.000	0.000
45	A	47	LEU	0	0.006	0.010	48.719	-0.072	-0.072	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.012	-0.017	50.337	-0.126	-0.126	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.932	0.974	50.954	5.539	5.539	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.775	-0.868	49.705	-6.304	-6.304	0.000	0.000	0.000	0.000
49	A	51	TRP	0	-0.032	-0.026	46.655	-0.151	-0.151	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.944	0.978	47.219	5.919	5.919	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.893	-0.946	49.203	-6.042	-6.042	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.017	0.006	42.726	-0.079	-0.079	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.841	-0.899	44.628	-7.126	-7.126	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.981	-0.988	45.784	-6.201	-6.201	0.000	0.000	0.000	0.000
55	A	57	ALA	0	-0.041	-0.009	46.515	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	58	GLY	0	-0.071	-0.039	43.337	-0.113	-0.113	0.000	0.000	0.000	0.000
57	A	59	GLN	0	-0.043	-0.027	41.239	-0.376	-0.376	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.038	-0.007	40.026	-0.112	-0.112	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.069	-0.038	40.936	0.103	0.103	0.000	0.000	0.000	0.000
60	A	62	TYR	0	0.028	0.001	42.048	-0.093	-0.093	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.018	0.015	44.067	0.083	0.083	0.000	0.000	0.000	0.000
62	A	64	ILE	0	0.008	0.011	45.307	-0.106	-0.106	0.000	0.000	0.000	0.000
63	A	65	TYR	0	0.010	-0.003	43.749	0.021	0.021	0.000	0.000	0.000	0.000
64	A	66	GLN	0	0.066	0.046	48.055	0.010	0.010	0.000	0.000	0.000	0.000
65	A	67	VAL	0	-0.095	-0.064	44.970	-0.075	-0.075	0.000	0.000	0.000	0.000
66	A	68	VAL	0	-0.006	0.013	47.003	0.121	0.121	0.000	0.000	0.000	0.000
67	A	69	GLY	0	-0.026	-0.031	47.128	-0.154	-0.154	0.000	0.000	0.000	0.000
68	A	70	HIS	0	0.058	0.016	44.564	0.071	0.071	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.861	0.947	40.727	7.444	7.444	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.011	0.001	44.422	-0.138	-0.138	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.787	-0.864	46.495	-6.219	-6.219	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.034	-0.018	48.276	0.067	0.067	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.051	-0.001	41.184	-0.137	-0.137	0.000	0.000	0.000	0.000
74	A	76	PHE	0	0.001	-0.011	44.218	0.127	0.127	0.000	0.000	0.000	0.000
75	A	77	LEU	0	0.005	0.001	38.334	-0.164	-0.164	0.000	0.000	0.000	0.000
76	A	78	ASN	0	0.014	0.001	40.243	0.233	0.233	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.013	0.019	36.004	-0.226	-0.226	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.864	0.936	36.916	7.810	7.810	0.000	0.000	0.000	0.000
79	A	81	PRO	0	0.005	-0.002	35.321	-0.307	-0.307	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.031	0.019	33.653	-0.248	-0.248	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.048	0.025	32.540	0.195	0.195	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.872	-0.935	35.071	-8.321	-8.321	0.000	0.000	0.000	0.000
83	A	85	PRO	0	0.004	-0.010	37.726	0.191	0.191	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.032	-0.013	35.471	0.203	0.203	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.037	0.022	36.669	0.183	0.183	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.975	-0.974	40.119	-6.854	-6.854	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.018	-0.016	42.687	0.205	0.205	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.819	-0.915	39.967	-7.788	-7.788	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.036	-0.025	43.456	0.165	0.165	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.785	0.871	45.489	6.501	6.501	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.031	0.031	46.091	0.163	0.163	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.026	-0.012	45.521	0.149	0.149	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.897	0.965	47.806	6.567	6.567	0.000	0.000	0.000	0.000
94	A	96	SER	0	-0.014	0.000	51.316	0.158	0.158	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.007	-0.025	53.550	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	98	PHE	0	0.054	0.016	52.343	0.012	0.012	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.030	0.019	50.687	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.911	0.970	52.350	5.598	5.598	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.069	-0.032	54.939	0.067	0.067	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.013	0.004	49.804	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.019	0.026	49.095	0.009	0.009	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.824	0.909	40.566	7.555	7.555	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.028	-0.026	43.989	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.003	-0.013	34.408	-0.145	-0.145	0.000	0.000	0.000	0.000
105	A	107	SER	0	0.001	-0.012	36.738	0.229	0.229	0.000	0.000	0.000	0.000
106	A	108	PHE	0	-0.034	-0.008	29.541	-0.097	-0.097	0.000	0.000	0.000	0.000
107	A	109	TYR	0	-0.012	-0.012	30.539	0.193	0.193	0.000	0.000	0.000	0.000
108	A	110	SER	0	0.005	-0.020	29.784	-0.206	-0.206	0.000	0.000	0.000	0.000
109	A	111	VAL	0	0.022	0.015	27.821	0.376	0.376	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.071	-0.024	28.616	-0.324	-0.324	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.770	-0.882	23.605	-13.537	-13.537	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.064	-0.017	26.065	0.231	0.231	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.061	0.024	22.521	-0.422	-0.422	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.094	-0.081	20.950	0.425	0.425	0.000	0.000	0.000	0.000
115	A	117	GLN	0	0.024	0.023	18.091	-1.549	-1.549	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.896	-0.950	16.433	-18.713	-18.713	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.923	0.954	17.332	14.976	14.976	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.037	0.044	18.135	0.592	0.592	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.007	0.010	20.666	0.429	0.429	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.868	-0.934	24.324	-10.964	-10.964	0.000	0.000	0.000	0.000
121	A	123	PRO	0	0.003	-0.010	25.559	0.333	0.333	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.826	-0.913	28.321	-9.407	-9.407	0.000	0.000	0.000	0.000
123	A	125	SER	0	-0.013	0.010	30.531	0.495	0.495	0.000	0.000	0.000	0.000
124	A	126	PRO	0	0.021	0.002	32.221	0.004	0.004	0.000	0.000	0.000	0.000
125	A	127	TYR	0	-0.041	-0.032	33.218	0.248	0.248	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.042	-0.012	28.170	-0.140	-0.140	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.945	0.961	31.287	9.205	9.205	0.000	0.000	0.000	0.000
128	A	130	PRO	0	-0.013	-0.010	32.795	0.047	0.047	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.927	0.961	32.061	9.500	9.500	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.040	0.036	28.555	-0.071	-0.071	0.000	0.000	0.000	0.000
131	A	133	THR	0	-0.042	-0.009	32.366	0.005	0.005	0.000	0.000	0.000	0.000
132	A	134	PRO	0	-0.014	0.005	34.554	0.311	0.311	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.956	0.957	37.558	7.833	7.833	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.020	-0.006	40.883	-0.081	-0.081	0.000	0.000	0.000	0.000
135	A	137	PRO	0	-0.020	-0.012	42.325	0.173	0.173	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.813	0.890	45.228	6.891	6.891	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.022	-0.014	48.206	0.172	0.172	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.010	0.035	47.946	-0.139	-0.139	0.000	0.000	0.000	0.000
139	A	141	TYR	0	-0.051	-0.045	46.393	0.134	0.134	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.027	0.020	40.912	-0.114	-0.114	0.000	0.000	0.000	0.000
141	A	143	CYS	0	-0.063	-0.023	39.266	0.065	0.065	0.000	0.000	0.000	0.000
142	A	144	PHE	0	0.038	0.019	34.114	-0.119	-0.119	0.000	0.000	0.000	0.000
143	A	145	TYR	0	-0.005	-0.020	31.848	0.241	0.241	0.000	0.000	0.000	0.000
144	A	146	PRO	0	0.027	0.046	31.119	-0.183	-0.183	0.000	0.000	0.000	0.000
145	A	147	MET	0	-0.056	-0.046	26.500	0.219	0.219	0.000	0.000	0.000	0.000
146	A	148	ASN	0	0.068	0.047	23.510	-0.247	-0.247	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.851	0.944	20.440	13.412	13.412	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.916	0.956	20.546	11.496	11.496	0.000	0.000	0.000	0.000
149	A	151	ARG	1	0.940	0.966	16.282	14.915	14.915	0.000	0.000	0.000	0.000
150	A	152	GLN	0	-0.008	-0.005	18.028	0.090	0.090	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.020	0.012	17.139	0.165	0.165	0.000	0.000	0.000	0.000
152	A	154	GLN	0	0.000	-0.014	15.919	-1.153	-1.153	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.838	-0.893	17.275	-13.350	-13.350	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.004	-0.021	14.091	-0.150	-0.150	0.000	0.000	0.000	0.000
155	A	157	TRP	0	0.102	0.025	14.989	-0.827	-0.827	0.000	0.000	0.000	0.000
156	A	158	TYR	0	-0.032	-0.036	14.184	-1.018	-1.018	0.000	0.000	0.000	0.000
157	A	159	MET	0	-0.071	-0.018	7.161	-1.920	-1.920	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.045	0.001	10.689	-1.646	-1.646	0.000	0.000	0.000	0.000
159	A	161	PRO	0	0.024	0.009	10.580	-0.940	-0.940	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.035	0.010	12.323	1.906	1.906	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.964	0.980	14.424	18.572	18.572	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.898	-0.949	15.663	-14.513	-14.513	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.884	0.941	13.152	22.521	22.521	0.000	0.000	0.000	0.000
164	A	166	ALA	0	-0.003	-0.010	18.608	1.031	1.031	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.091	-0.045	20.309	0.901	0.901	0.000	0.000	0.000	0.000
166	A	168	LEU	0	0.015	0.008	19.575	0.785	0.785	0.000	0.000	0.000	0.000
167	A	169	MET	0	-0.004	-0.010	22.500	0.571	0.571	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.904	0.970	24.639	12.264	12.264	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.042	0.020	26.429	0.481	0.481	0.000	0.000	0.000	0.000
170	A	172	HIS	0	0.007	0.016	27.537	0.234	0.234	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.014	-0.005	28.875	0.400	0.400	0.000	0.000	0.000	0.000
172	A	174	GLU	-1	-1.025	-1.023	30.247	-10.040	-10.040	0.000	0.000	0.000	0.000
173	A	175	THR	0	-0.035	-0.030	32.077	0.430	0.430	0.000	0.000	0.000	0.000
174	A	176	GLY	0	0.045	0.006	33.572	0.345	0.345	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.917	0.968	32.936	9.571	9.571	0.000	0.000	0.000	0.000
176	A	178	LYS	1	0.793	0.894	36.924	8.641	8.641	0.000	0.000	0.000	0.000
177	A	179	TYR	0	-0.023	-0.047	38.095	0.279	0.279	0.000	0.000	0.000	0.000
178	A	180	GLN	0	-0.025	-0.008	36.617	0.186	0.186	0.000	0.000	0.000	0.000
179	A	181	GLY	0	-0.037	-0.010	39.995	0.053	0.053	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.911	-0.948	43.072	-6.683	-6.683	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.067	-0.026	38.977	0.052	0.052	0.000	0.000	0.000	0.000
182	A	184	MET	0	-0.033	0.002	39.005	-0.125	-0.125	0.000	0.000	0.000	0.000
183	A	185	GLN	0	-0.011	-0.024	32.247	-0.146	-0.146	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.022	-0.007	33.776	-0.096	-0.096	0.000	0.000	0.000	0.000
185	A	187	ILE	0	0.012	0.016	27.638	0.085	0.085	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.029	0.004	29.329	0.027	0.027	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.061	0.037	25.633	-0.026	-0.026	0.000	0.000	0.000	0.000
188	A	190	ALA	0	0.026	-0.014	26.168	0.294	0.294	0.000	0.000	0.000	0.000
189	A	191	GLN	0	-0.035	-0.010	20.864	0.400	0.400	0.000	0.000	0.000	0.000
190	A	192	GLY	0	-0.017	-0.003	23.315	-0.093	-0.093	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.130	-0.072	23.943	0.265	0.265	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.790	-0.879	27.458	-9.228	-9.228	0.000	0.000	0.000	0.000
193	A	195	ASP	-1	-0.937	-0.978	27.507	-10.356	-10.356	0.000	0.000	0.000	0.000
194	A	196	TRP	0	-0.116	-0.049	27.280	-0.090	-0.090	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.769	-0.900	21.554	-14.306	-14.306	0.000	0.000	0.000	0.000
196	A	198	TRP	0	-0.082	-0.048	21.138	-0.234	-0.234	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.010	0.006	27.518	0.292	0.292	0.000	0.000	0.000	0.000
198	A	200	VAL	0	-0.064	-0.033	30.852	-0.174	-0.174	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.789	-0.873	33.131	-8.428	-8.428	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.038	-0.023	35.556	-0.106	-0.106	0.000	0.000	0.000	0.000
201	A	203	PHE	0	0.024	-0.008	38.512	0.172	0.172	0.000	0.000	0.000	0.000
202	A	204	SER	0	0.022	0.001	42.008	-0.028	-0.028	0.000	0.000	0.000	0.000
203	A	205	GLU	-1	-0.794	-0.897	44.888	-6.489	-6.489	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.853	-0.936	47.382	-6.374	-6.374	0.000	0.000	0.000	0.000
205	A	207	PRO	0	0.008	0.012	45.776	-0.180	-0.180	0.000	0.000	0.000	0.000
206	A	208	VAL	0	-0.027	-0.021	44.818	-0.192	-0.192	0.000	0.000	0.000	0.000
207	A	209	GLN	0	0.024	-0.003	43.624	-0.280	-0.280	0.000	0.000	0.000	0.000
208	A	210	PHE	0	0.019	0.019	40.776	-0.207	-0.207	0.000	0.000	0.000	0.000
209	A	211	LYS	1	0.942	0.972	39.881	6.976	6.976	0.000	0.000	0.000	0.000
210	A	212	LYS	1	0.887	0.939	40.373	6.939	6.939	0.000	0.000	0.000	0.000
211	A	213	ILE	0	0.082	0.051	36.400	-0.125	-0.125	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.003	0.007	34.932	-0.270	-0.270	0.000	0.000	0.000	0.000
213	A	215	TYR	0	-0.087	-0.044	35.120	-0.198	-0.198	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.783	-0.869	35.889	-8.437	-8.437	0.000	0.000	0.000	0.000
215	A	217	MET	0	0.037	0.018	32.097	-0.192	-0.192	0.000	0.000	0.000	0.000
216	A	218	ARG	1	0.876	0.956	31.173	8.885	8.885	0.000	0.000	0.000	0.000
217	A	219	PHE	0	-0.027	-0.020	30.889	-0.133	-0.133	0.000	0.000	0.000	0.000
218	A	220	ASP	-1	-0.804	-0.865	28.459	-10.198	-10.198	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.864	-0.944	21.895	-12.975	-12.975	0.000	0.000	0.000	0.000
220	A	222	VAL	0	-0.008	-0.010	23.224	-0.254	-0.254	0.000	0.000	0.000	0.000
221	A	223	SER	0	-0.045	-0.024	24.648	-0.283	-0.283	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.020	-0.004	27.127	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	225	ARG	1	0.804	0.901	18.434	13.833	13.833	0.000	0.000	0.000	0.000
224	A	226	TYR	0	0.000	-0.018	18.064	-0.560	-0.560	0.000	0.000	0.000	0.000
225	A	227	GLY	0	0.002	0.028	22.864	-0.263	-0.263	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.954	-0.958	24.154	-11.795	-11.795	0.000	0.000	0.000	0.000
227	A	229	PHE	0	-0.016	-0.035	26.996	-0.043	-0.043	0.000	0.000	0.000	0.000
228	A	230	GLY	0	0.075	0.058	30.563	0.084	0.084	0.000	0.000	0.000	0.000
229	A	231	PRO	0	-0.074	-0.037	32.820	0.208	0.208	0.000	0.000	0.000	0.000
230	A	232	PHE	0	0.028	0.005	34.171	-0.108	-0.108	0.000	0.000	0.000	0.000
231	A	233	PHE	0	-0.040	-0.022	38.351	0.272	0.272	0.000	0.000	0.000	0.000
232	A	234	VAL	0	0.021	-0.001	41.631	-0.100	-0.100	0.000	0.000	0.000	0.000
233	A	235	GLY	0	0.035	0.015	44.307	0.132	0.132	0.000	0.000	0.000	0.000
234	A	236	LYS	1	0.926	0.973	46.552	5.989	5.989	0.000	0.000	0.000	0.000
235	A	237	TYR	0	0.019	0.000	47.169	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.048	-0.026	49.266	0.137	0.137	0.000	0.000	0.000	0.000
237	A	239	ASP	-1	-0.858	-0.920	51.836	-5.814	-5.814	0.000	0.000	0.000	0.000
238	A	240	GLU	-1	-0.928	-0.986	54.010	-5.524	-5.524	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.833	-0.914	56.355	-5.152	-5.152	0.000	0.000	0.000	0.000
240	A	242	ALA	0	-0.020	0.001	55.230	0.056	0.056	0.000	0.000	0.000	0.000
241	A	243	LEU	0	-0.014	-0.004	52.790	0.013	0.013	0.000	0.000	0.000	0.000
242	A	244	ARG	1	0.892	0.940	55.868	5.134	5.134	0.000	0.000	0.000	0.000
243	A	245	ALA	0	-0.014	-0.010	59.420	0.066	0.066	0.000	0.000	0.000	0.000
244	A	246	PHE	0	-0.033	-0.009	53.955	0.043	0.043	0.000	0.000	0.000	0.000
245	A	247	LEU	0	-0.018	-0.002	55.562	0.014	0.014	0.000	0.000	0.000	0.000
246	A	248	GLY	0	-0.003	0.000	59.236	0.075	0.075	0.000	0.000	0.000	0.000
247	A	249	LEU	0	-0.045	-0.017	60.993	0.099	0.099	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ARG)