FMO DATABASE

FMODB ID: 7JRVK

Calculation Name: 2DFU-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DFU

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SK43

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	253
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3300057.776776
FMO2-HF: Nuclear repulsion	3203343.880266
FMO2-HF: Total energy	-96713.896511
FMO2-MP2: Total energy	-97000.42866

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:MET )

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

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.
-303.075	-291.509	13.917	-11.496	-13.985	-0.134

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.795 / q_NPA : 0.894

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	ILE	0	0.036	0.028	2.424	4.412	7.008	0.493	-0.943	-2.146	-0.002
4	A	4	LEU	0	-0.017	-0.021	4.504	2.811	2.876	0.000	-0.015	-0.050	0.000
5	A	5	ARG	1	0.917	0.962	8.228	19.601	19.601	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.023	-0.027	11.032	0.469	0.469	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.046	0.019	14.267	0.345	0.345	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.849	-0.904	17.821	-14.087	-14.087	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.062	-0.037	16.138	0.097	0.097	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.789	0.870	13.926	15.110	15.110	0.000	0.000	0.000	0.000
11	A	11	TRP	0	0.061	0.026	8.439	-1.144	-1.144	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.036	0.016	8.237	1.695	1.695	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.005	0.013	2.952	-4.385	-3.195	0.472	-0.306	-1.355	-0.002
14	A	14	LEU	0	-0.063	-0.029	4.727	4.308	4.419	0.000	-0.008	-0.102	0.000
15	A	15	GLU	-1	-0.894	-0.946	4.614	-45.356	-45.034	0.000	-0.017	-0.305	0.000
16	A	16	GLY	0	-0.024	-0.012	7.233	3.485	3.485	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.989	-1.001	10.224	-17.642	-17.642	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.000	0.004	10.908	1.310	1.310	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.003	0.012	9.285	-2.615	-2.615	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.005	-0.016	7.542	2.787	2.787	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.741	-0.823	8.794	-18.661	-18.661	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.051	-0.036	6.330	-0.300	-0.300	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.990	-0.985	9.748	-16.555	-16.555	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.041	0.020	11.302	-0.143	-0.143	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.011	-0.031	7.990	-1.271	-1.271	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.021	0.008	4.479	-0.960	-0.766	0.012	-0.061	-0.144	0.000
27	A	27	GLY	0	-0.017	0.019	5.343	-0.050	-0.003	0.000	-0.002	-0.045	0.000
28	A	28	ASN	0	0.013	-0.009	7.432	-2.120	-2.120	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.033	0.018	8.175	0.535	0.535	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.036	-0.037	10.344	1.209	1.209	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.010	0.000	13.068	1.055	1.055	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.812	0.907	14.521	15.782	15.782	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.967	0.980	13.407	14.591	14.591	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.027	-0.018	13.526	1.372	1.372	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.838	-0.896	13.778	-17.106	-17.106	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.007	-0.023	11.903	0.329	0.329	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.024	-0.027	14.343	0.350	0.350	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.007	0.003	17.625	0.814	0.814	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.058	-0.002	13.925	0.462	0.462	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.004	-0.006	17.378	0.274	0.274	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.010	-0.007	11.714	-0.407	-0.407	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.048	-0.019	14.170	1.321	1.321	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.044	0.027	13.737	-1.316	-1.316	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.004	0.008	9.643	0.488	0.488	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.005	-0.012	10.984	-1.446	-1.446	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.064	-0.031	13.527	0.751	0.751	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.018	0.012	16.693	0.345	0.345	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.069	-0.057	18.607	0.962	0.962	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.798	0.867	21.128	14.450	14.450	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.019	0.014	19.859	-0.836	-0.836	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.009	-0.003	21.297	0.837	0.837	0.000	0.000	0.000	0.000
52	A	52	CYS	0	-0.012	0.002	21.481	-0.939	-0.939	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.044	0.025	22.097	0.696	0.696	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.022	-0.001	24.456	0.089	0.089	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.873	0.912	25.903	9.719	9.719	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.046	0.003	21.475	0.610	0.610	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.052	0.045	18.999	-0.422	-0.422	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.874	0.948	25.378	12.465	12.465	0.000	0.000	0.000	0.000
59	A	59	NME	0	0.042	0.034	26.801	0.348	0.348	0.000	0.000	0.000	0.000
60	A	71	ACE	0	0.047	0.014	36.687	0.072	0.072	0.000	0.000	0.000	0.000
61	A	72	LEU	0	-0.022	-0.027	30.527	-0.216	-0.216	0.000	0.000	0.000	0.000
62	A	73	PRO	0	-0.024	0.020	29.965	0.315	0.315	0.000	0.000	0.000	0.000
63	A	74	LYS	1	0.988	0.992	31.523	9.233	9.233	0.000	0.000	0.000	0.000
64	A	75	GLU	-1	-0.934	-0.971	29.864	-10.075	-10.075	0.000	0.000	0.000	0.000
65	A	76	PRO	0	0.028	0.015	25.507	0.180	0.180	0.000	0.000	0.000	0.000
66	A	77	GLY	0	-0.001	0.016	27.668	0.255	0.255	0.000	0.000	0.000	0.000
67	A	78	LEU	0	-0.002	-0.017	24.861	-0.485	-0.485	0.000	0.000	0.000	0.000
68	A	79	PHE	0	-0.021	-0.018	25.857	0.643	0.643	0.000	0.000	0.000	0.000
69	A	80	LEU	0	0.002	-0.001	26.008	-0.502	-0.502	0.000	0.000	0.000	0.000
70	A	81	LYS	1	0.789	0.896	23.558	13.145	13.145	0.000	0.000	0.000	0.000
71	A	82	GLY	0	0.038	0.017	24.933	-0.281	-0.281	0.000	0.000	0.000	0.000
72	A	83	PRO	0	0.037	-0.009	22.203	-0.206	-0.206	0.000	0.000	0.000	0.000
73	A	84	ASN	0	-0.066	-0.033	23.157	-0.481	-0.481	0.000	0.000	0.000	0.000
74	A	85	ALA	0	-0.007	-0.001	24.262	0.126	0.126	0.000	0.000	0.000	0.000
75	A	86	LEU	0	-0.029	-0.005	18.360	-0.341	-0.341	0.000	0.000	0.000	0.000
76	A	87	ALA	0	-0.016	0.000	20.705	0.585	0.585	0.000	0.000	0.000	0.000
77	A	88	ARG	1	0.931	0.947	18.491	12.654	12.654	0.000	0.000	0.000	0.000
78	A	89	PRO	0	-0.016	0.015	14.707	0.582	0.582	0.000	0.000	0.000	0.000
79	A	90	GLY	0	0.028	-0.001	17.794	0.176	0.176	0.000	0.000	0.000	0.000
80	A	91	ASN	0	-0.014	-0.012	16.316	-1.774	-1.774	0.000	0.000	0.000	0.000
81	A	92	PRO	0	0.009	-0.012	13.199	0.848	0.848	0.000	0.000	0.000	0.000
82	A	93	ARG	1	0.877	0.945	15.307	17.894	17.894	0.000	0.000	0.000	0.000
83	A	94	ASP	-1	-0.901	-0.958	18.340	-12.067	-12.067	0.000	0.000	0.000	0.000
84	A	95	PRO	0	0.011	0.041	19.268	0.240	0.240	0.000	0.000	0.000	0.000
85	A	96	TRP	0	-0.018	-0.040	21.041	0.222	0.222	0.000	0.000	0.000	0.000
86	A	97	GLY	0	0.005	0.030	24.356	0.428	0.428	0.000	0.000	0.000	0.000
87	A	98	THR	0	-0.029	-0.034	20.813	-0.149	-0.149	0.000	0.000	0.000	0.000
88	A	99	ALA	0	-0.010	0.000	21.166	-0.148	-0.148	0.000	0.000	0.000	0.000
89	A	100	GLU	-1	-0.891	-0.915	21.939	-12.258	-12.258	0.000	0.000	0.000	0.000
90	A	101	PRO	0	-0.020	-0.027	23.898	-0.122	-0.122	0.000	0.000	0.000	0.000
91	A	102	VAL	0	0.012	0.020	25.569	0.060	0.060	0.000	0.000	0.000	0.000
92	A	103	PRO	0	0.015	0.009	27.940	0.221	0.221	0.000	0.000	0.000	0.000
93	A	104	TYR	0	0.013	0.021	31.646	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	105	PRO	0	0.056	0.016	32.839	0.335	0.335	0.000	0.000	0.000	0.000
95	A	106	PHE	0	0.035	0.005	35.628	0.244	0.244	0.000	0.000	0.000	0.000
96	A	107	PHE	0	-0.065	-0.046	33.793	0.246	0.246	0.000	0.000	0.000	0.000
97	A	108	THR	0	-0.043	-0.048	35.231	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	109	GLU	-1	-0.973	-0.995	38.632	-7.466	-7.466	0.000	0.000	0.000	0.000
99	A	110	GLU	-1	-0.924	-0.945	36.481	-8.457	-8.457	0.000	0.000	0.000	0.000
100	A	111	LEU	0	-0.019	0.000	30.878	-0.196	-0.196	0.000	0.000	0.000	0.000
101	A	112	HIS	0	-0.047	-0.049	30.537	-0.100	-0.100	0.000	0.000	0.000	0.000
102	A	113	TYR	0	-0.001	0.000	25.707	-0.168	-0.168	0.000	0.000	0.000	0.000
103	A	114	GLU	-1	-0.898	-0.958	24.595	-11.503	-11.503	0.000	0.000	0.000	0.000
104	A	115	GLY	0	-0.006	0.012	20.832	-0.473	-0.473	0.000	0.000	0.000	0.000
105	A	116	GLU	-1	-0.872	-0.960	18.776	-14.392	-14.392	0.000	0.000	0.000	0.000
106	A	117	LEU	0	0.013	0.022	11.652	-0.969	-0.969	0.000	0.000	0.000	0.000
107	A	118	ALA	0	-0.017	-0.013	13.871	1.260	1.260	0.000	0.000	0.000	0.000
108	A	119	VAL	0	-0.001	-0.008	12.344	-2.297	-2.297	0.000	0.000	0.000	0.000
109	A	120	VAL	0	-0.005	0.006	10.709	2.092	2.092	0.000	0.000	0.000	0.000
110	A	121	VAL	0	0.015	-0.004	11.598	-1.881	-1.881	0.000	0.000	0.000	0.000
111	A	122	GLY	0	0.008	0.006	11.269	-0.248	-0.248	0.000	0.000	0.000	0.000
112	A	123	ASP	-1	-0.888	-0.938	12.122	-20.787	-20.787	0.000	0.000	0.000	0.000
113	A	124	ARG	1	0.764	0.841	14.775	14.629	14.629	0.000	0.000	0.000	0.000
114	A	125	MET	0	-0.023	0.009	17.776	-0.085	-0.085	0.000	0.000	0.000	0.000
115	A	126	ARG	1	0.946	0.963	20.276	11.635	11.635	0.000	0.000	0.000	0.000
116	A	127	HIS	0	-0.074	-0.044	23.993	-0.085	-0.085	0.000	0.000	0.000	0.000
117	A	128	VAL	0	0.023	0.026	19.426	0.137	0.137	0.000	0.000	0.000	0.000
118	A	129	PRO	0	-0.022	0.007	22.504	0.138	0.138	0.000	0.000	0.000	0.000
119	A	130	PRO	0	0.092	0.028	21.368	-0.831	-0.831	0.000	0.000	0.000	0.000
120	A	131	GLU	-1	-0.911	-0.974	19.720	-14.241	-14.241	0.000	0.000	0.000	0.000
121	A	132	LYS	1	0.915	0.954	18.317	13.565	13.565	0.000	0.000	0.000	0.000
122	A	133	ALA	0	-0.019	0.010	17.261	-0.716	-0.716	0.000	0.000	0.000	0.000
123	A	134	LEU	0	0.022	-0.019	12.736	-0.433	-0.433	0.000	0.000	0.000	0.000
124	A	135	ASP	-1	-0.942	-0.953	12.103	-24.174	-24.174	0.000	0.000	0.000	0.000
125	A	136	HIS	0	-0.008	0.016	12.201	0.323	0.323	0.000	0.000	0.000	0.000
126	A	137	VAL	0	-0.041	-0.012	9.446	0.746	0.746	0.000	0.000	0.000	0.000
127	A	138	LEU	0	0.005	0.018	6.949	-1.887	-1.887	0.000	0.000	0.000	0.000
128	A	139	GLY	0	0.012	-0.036	6.724	-7.249	-7.249	0.000	0.000	0.000	0.000
129	A	140	TYR	0	-0.010	0.004	7.291	6.252	6.252	0.000	0.000	0.000	0.000
130	A	141	THR	0	0.008	-0.019	8.400	-2.778	-2.778	0.000	0.000	0.000	0.000
131	A	142	VAL	0	-0.004	0.013	11.023	1.283	1.283	0.000	0.000	0.000	0.000
132	A	143	ALA	0	0.026	-0.009	14.236	0.216	0.216	0.000	0.000	0.000	0.000
133	A	144	VAL	0	-0.001	0.006	17.822	0.300	0.300	0.000	0.000	0.000	0.000
134	A	145	ASP	-1	-0.726	-0.844	21.399	-12.401	-12.401	0.000	0.000	0.000	0.000
135	A	146	ILE	0	-0.015	0.003	23.812	0.518	0.518	0.000	0.000	0.000	0.000
136	A	147	THR	0	0.027	0.030	26.913	0.166	0.166	0.000	0.000	0.000	0.000
137	A	148	ALA	0	-0.023	0.008	30.042	0.215	0.215	0.000	0.000	0.000	0.000
138	A	149	ARG	1	0.927	0.924	31.740	10.111	10.111	0.000	0.000	0.000	0.000
139	A	150	ASP	-1	-0.753	-0.838	35.376	-8.334	-8.334	0.000	0.000	0.000	0.000
140	A	151	VAL	0	-0.032	-0.049	36.246	0.188	0.188	0.000	0.000	0.000	0.000
141	A	152	GLN	0	0.007	0.028	31.676	0.128	0.128	0.000	0.000	0.000	0.000
142	A	153	LYS	1	0.876	0.944	36.413	8.507	8.507	0.000	0.000	0.000	0.000
143	A	154	LYS	1	0.901	0.968	39.506	7.799	7.799	0.000	0.000	0.000	0.000
144	A	155	ASP	-1	-0.772	-0.873	38.438	-8.147	-8.147	0.000	0.000	0.000	0.000
145	A	156	LEU	0	0.005	0.014	40.125	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	157	GLN	0	0.008	-0.012	35.132	-0.315	-0.315	0.000	0.000	0.000	0.000
147	A	158	TRP	0	0.023	0.007	30.077	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	159	VAL	0	0.047	0.023	32.195	-0.310	-0.310	0.000	0.000	0.000	0.000
149	A	160	ARG	1	0.859	0.920	32.064	8.006	8.006	0.000	0.000	0.000	0.000
150	A	161	ALA	0	-0.010	0.001	33.264	-0.080	-0.080	0.000	0.000	0.000	0.000
151	A	162	LYS	1	0.813	0.885	27.082	11.494	11.494	0.000	0.000	0.000	0.000
152	A	163	SER	0	0.027	0.015	27.750	-0.638	-0.638	0.000	0.000	0.000	0.000
153	A	164	ALA	0	-0.010	0.031	29.024	0.140	0.140	0.000	0.000	0.000	0.000
154	A	165	ASP	-1	-0.806	-0.919	28.068	-10.847	-10.847	0.000	0.000	0.000	0.000
155	A	166	LYS	1	0.811	0.897	24.958	12.101	12.101	0.000	0.000	0.000	0.000
156	A	167	PHE	0	-0.033	-0.018	25.630	-0.053	-0.053	0.000	0.000	0.000	0.000
157	A	168	LEU	0	0.011	-0.010	19.861	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	169	PRO	0	-0.001	0.022	20.599	-0.586	-0.586	0.000	0.000	0.000	0.000
159	A	170	LEU	0	0.008	-0.009	14.819	-0.366	-0.366	0.000	0.000	0.000	0.000
160	A	171	GLY	0	0.027	0.009	12.944	0.098	0.098	0.000	0.000	0.000	0.000
161	A	172	PRO	0	-0.040	-0.020	10.981	0.053	0.053	0.000	0.000	0.000	0.000
162	A	173	TRP	0	0.040	-0.018	7.410	1.107	1.107	0.000	0.000	0.000	0.000
163	A	174	LEU	0	-0.033	0.019	5.284	1.401	1.401	0.000	0.000	0.000	0.000
164	A	175	GLU	-1	-0.759	-0.863	2.058	-118.098	-112.717	3.373	-4.979	-3.776	-0.073
165	A	176	THR	0	0.037	-0.001	1.875	-17.456	-17.131	9.466	-4.698	-5.094	-0.053
166	A	177	ASP	-1	-1.019	-0.996	2.790	-43.675	-42.405	0.101	-0.461	-0.910	-0.004
167	A	178	LEU	0	0.010	0.000	4.310	2.902	2.967	0.000	-0.006	-0.058	0.000
168	A	179	ASN	0	0.034	0.021	7.380	2.656	2.656	0.000	0.000	0.000	0.000
169	A	180	PRO	0	0.039	0.021	11.025	1.219	1.219	0.000	0.000	0.000	0.000
170	A	181	GLN	0	-0.038	-0.019	12.768	1.073	1.073	0.000	0.000	0.000	0.000
171	A	182	ASP	-1	-0.953	-0.988	14.011	-18.036	-18.036	0.000	0.000	0.000	0.000
172	A	183	THR	0	0.024	0.015	11.793	-0.578	-0.578	0.000	0.000	0.000	0.000
173	A	184	TRP	0	0.010	0.012	14.433	2.024	2.024	0.000	0.000	0.000	0.000
174	A	185	VAL	0	-0.004	0.001	15.550	-1.236	-1.236	0.000	0.000	0.000	0.000
175	A	186	ARG	1	0.806	0.877	17.670	17.342	17.342	0.000	0.000	0.000	0.000
176	A	187	THR	0	0.003	0.001	19.563	-0.856	-0.856	0.000	0.000	0.000	0.000
177	A	188	TYR	0	0.014	0.000	20.154	0.590	0.590	0.000	0.000	0.000	0.000
178	A	189	VAL	0	0.017	0.004	24.328	-0.159	-0.159	0.000	0.000	0.000	0.000
179	A	190	ASN	0	-0.070	-0.063	27.291	0.191	0.191	0.000	0.000	0.000	0.000
180	A	191	GLY	0	0.021	0.014	26.536	0.323	0.323	0.000	0.000	0.000	0.000
181	A	192	THR	0	-0.044	-0.010	27.556	0.120	0.120	0.000	0.000	0.000	0.000
182	A	193	LEU	0	0.008	0.012	23.531	-0.133	-0.133	0.000	0.000	0.000	0.000
183	A	194	ARG	1	0.853	0.927	25.669	11.091	11.091	0.000	0.000	0.000	0.000
184	A	195	GLN	0	0.008	0.023	23.517	-0.080	-0.080	0.000	0.000	0.000	0.000
185	A	196	GLU	-1	-0.843	-0.921	21.936	-13.929	-13.929	0.000	0.000	0.000	0.000
186	A	197	GLY	0	-0.012	0.009	21.088	0.628	0.628	0.000	0.000	0.000	0.000
187	A	198	HIS	0	0.028	0.026	17.755	-0.960	-0.960	0.000	0.000	0.000	0.000
188	A	199	THR	0	0.027	-0.019	15.377	0.916	0.916	0.000	0.000	0.000	0.000
189	A	200	SER	0	0.020	0.020	18.396	0.594	0.594	0.000	0.000	0.000	0.000
190	A	201	GLN	0	-0.121	-0.071	20.150	1.333	1.333	0.000	0.000	0.000	0.000
191	A	202	MET	0	-0.027	0.010	17.138	0.473	0.473	0.000	0.000	0.000	0.000
192	A	203	ILE	0	-0.133	-0.057	22.517	0.354	0.354	0.000	0.000	0.000	0.000
193	A	204	PHE	0	-0.002	0.000	23.610	0.315	0.315	0.000	0.000	0.000	0.000
194	A	205	SER	0	0.007	0.000	19.072	-0.804	-0.804	0.000	0.000	0.000	0.000
195	A	206	VAL	0	0.068	0.006	14.462	0.370	0.370	0.000	0.000	0.000	0.000
196	A	207	ALA	0	-0.016	-0.007	17.445	0.162	0.162	0.000	0.000	0.000	0.000
197	A	208	GLU	-1	-0.864	-0.940	18.436	-12.861	-12.861	0.000	0.000	0.000	0.000
198	A	209	ILE	0	-0.017	0.000	20.009	0.670	0.670	0.000	0.000	0.000	0.000
199	A	210	LEU	0	0.016	0.001	15.323	0.580	0.580	0.000	0.000	0.000	0.000
200	A	211	SER	0	-0.029	-0.008	20.033	0.693	0.693	0.000	0.000	0.000	0.000
201	A	212	TYR	0	0.029	0.022	22.512	0.483	0.483	0.000	0.000	0.000	0.000
202	A	213	ILE	0	0.024	0.020	21.390	0.539	0.539	0.000	0.000	0.000	0.000
203	A	214	SER	0	-0.025	-0.018	22.380	0.451	0.451	0.000	0.000	0.000	0.000
204	A	215	THR	0	-0.053	-0.029	24.418	0.503	0.503	0.000	0.000	0.000	0.000
205	A	216	PHE	0	-0.051	-0.032	27.716	0.488	0.488	0.000	0.000	0.000	0.000
206	A	217	MET	0	-0.052	-0.012	24.892	0.140	0.140	0.000	0.000	0.000	0.000
207	A	218	THR	0	-0.013	-0.007	23.026	-0.371	-0.371	0.000	0.000	0.000	0.000
208	A	219	LEU	0	-0.019	0.008	19.047	0.193	0.193	0.000	0.000	0.000	0.000
209	A	220	GLU	-1	-0.787	-0.895	19.674	-13.951	-13.951	0.000	0.000	0.000	0.000
210	A	221	PRO	0	-0.006	-0.005	14.889	-0.637	-0.637	0.000	0.000	0.000	0.000
211	A	222	LEU	0	-0.011	-0.023	11.629	0.518	0.518	0.000	0.000	0.000	0.000
212	A	223	ASP	-1	-0.705	-0.800	14.668	-14.713	-14.713	0.000	0.000	0.000	0.000
213	A	224	VAL	0	-0.004	-0.007	15.137	-1.276	-1.276	0.000	0.000	0.000	0.000
214	A	225	VAL	0	-0.027	-0.017	16.527	1.375	1.375	0.000	0.000	0.000	0.000
215	A	226	LEU	0	-0.007	-0.004	17.089	-1.238	-1.238	0.000	0.000	0.000	0.000
216	A	227	THR	0	-0.011	-0.035	16.623	0.680	0.680	0.000	0.000	0.000	0.000
217	A	228	GLY	0	0.063	0.048	19.573	0.346	0.346	0.000	0.000	0.000	0.000
218	A	229	THR	0	-0.048	-0.023	21.024	-0.467	-0.467	0.000	0.000	0.000	0.000
219	A	230	PRO	0	-0.005	-0.011	21.509	0.578	0.578	0.000	0.000	0.000	0.000
220	A	231	GLU	-1	-0.899	-0.948	24.435	-10.110	-10.110	0.000	0.000	0.000	0.000
221	A	232	GLY	0	0.041	-0.008	26.707	-0.350	-0.350	0.000	0.000	0.000	0.000
222	A	233	VAL	0	-0.073	-0.023	27.302	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	234	GLY	0	-0.002	0.004	29.224	0.439	0.439	0.000	0.000	0.000	0.000
224	A	235	ALA	0	-0.024	-0.014	31.106	-0.174	-0.174	0.000	0.000	0.000	0.000
225	A	236	LEU	0	-0.016	-0.009	28.188	-0.161	-0.161	0.000	0.000	0.000	0.000
226	A	237	ARG	1	0.907	0.939	32.344	8.937	8.937	0.000	0.000	0.000	0.000
227	A	238	PRO	0	0.010	0.000	32.928	-0.281	-0.281	0.000	0.000	0.000	0.000
228	A	239	GLY	0	-0.038	-0.013	32.273	0.192	0.192	0.000	0.000	0.000	0.000
229	A	240	ASP	-1	-0.829	-0.888	29.495	-10.272	-10.272	0.000	0.000	0.000	0.000
230	A	241	ARG	1	0.924	0.964	26.147	10.901	10.901	0.000	0.000	0.000	0.000
231	A	242	LEU	0	-0.035	-0.025	23.485	0.124	0.124	0.000	0.000	0.000	0.000
232	A	243	GLU	-1	-0.909	-0.956	19.552	-15.568	-15.568	0.000	0.000	0.000	0.000
233	A	244	VAL	0	0.011	0.005	17.218	0.448	0.448	0.000	0.000	0.000	0.000
234	A	245	ALA	0	0.004	0.006	15.449	-1.217	-1.217	0.000	0.000	0.000	0.000
235	A	246	VAL	0	0.029	0.013	11.659	0.875	0.875	0.000	0.000	0.000	0.000
236	A	247	GLU	-1	-0.824	-0.902	11.703	-21.552	-21.552	0.000	0.000	0.000	0.000
237	A	248	GLY	0	0.028	0.013	8.423	-0.670	-0.670	0.000	0.000	0.000	0.000
238	A	249	VAL	0	-0.027	0.003	6.661	-6.255	-6.255	0.000	0.000	0.000	0.000
239	A	250	GLY	0	-0.016	-0.024	8.260	-2.972	-2.972	0.000	0.000	0.000	0.000
240	A	251	THR	0	0.017	0.004	10.958	0.902	0.902	0.000	0.000	0.000	0.000
241	A	252	LEU	0	-0.058	0.015	14.638	-0.132	-0.132	0.000	0.000	0.000	0.000
242	A	253	PHE	0	0.025	0.012	16.260	1.015	1.015	0.000	0.000	0.000	0.000
243	A	254	THR	0	0.047	0.008	19.676	0.112	0.112	0.000	0.000	0.000	0.000
244	A	255	LEU	0	-0.002	0.003	22.754	0.276	0.276	0.000	0.000	0.000	0.000
245	A	256	ILE	0	0.006	0.027	26.524	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	257	GLY	0	0.019	0.009	29.676	0.193	0.193	0.000	0.000	0.000	0.000
247	A	258	PRO	0	-0.004	-0.033	31.764	0.130	0.130	0.000	0.000	0.000	0.000
248	A	259	LYS	1	0.874	0.962	35.273	8.113	8.113	0.000	0.000	0.000	0.000
249	A	260	GLU	-1	-0.917	-0.950	34.562	-9.009	-9.009	0.000	0.000	0.000	0.000
250	A	261	GLU	-1	-0.965	-0.995	38.191	-7.234	-7.234	0.000	0.000	0.000	0.000
251	A	262	ARG	1	0.852	0.907	40.960	6.756	6.756	0.000	0.000	0.000	0.000
252	A	263	PRO	0	0.014	0.006	40.321	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	264	TRP	-1	-0.950	-0.947	41.246	-7.062	-7.062	0.000	0.000	0.000	0.000

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