FMO DATABASE

FMODB ID: 9YJ52

Calculation Name: 3V10-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V10

Chain ID: A

ChEMBL ID:

UniProt ID: Q83VG5

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	319
LigandCharge	DAL=1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4357970.027775
FMO2-HF: Nuclear repulsion	4233605.987235
FMO2-HF: Total energy	-124364.04054
FMO2-MP2: Total energy	-124726.20936

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:30:DAL )

Summations of interaction energy for fragment #1(A:30:DAL )

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.
-353.665	-347.709	15.17	-10.48	-10.644	-0.121

Interaction energy analysis for fragmet #1(A:30:DAL )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.787 / q_NPA : 0.888

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	32	ASP	-1	-0.782	-0.869	3.819	-43.485	-42.210	-0.002	-0.451	-0.822	0.000
4	A	33	TYR	0	-0.048	-0.069	5.803	8.044	8.044	0.000	0.000	0.000	0.000
5	A	34	THR	0	0.060	0.022	8.899	4.045	4.045	0.000	0.000	0.000	0.000
6	A	35	ASN	0	-0.044	-0.025	10.977	3.423	3.423	0.000	0.000	0.000	0.000
7	A	36	GLU	-1	-0.901	-0.921	10.298	-23.564	-23.564	0.000	0.000	0.000	0.000
8	A	37	ALA	0	0.001	-0.005	13.309	0.629	0.629	0.000	0.000	0.000	0.000
9	A	38	ILE	0	-0.025	-0.014	10.724	0.582	0.582	0.000	0.000	0.000	0.000
10	A	39	PHE	0	-0.007	-0.010	11.992	0.585	0.585	0.000	0.000	0.000	0.000
11	A	40	THR	0	-0.025	-0.014	17.180	0.776	0.776	0.000	0.000	0.000	0.000
12	A	41	GLN	0	-0.027	-0.017	20.305	0.810	0.810	0.000	0.000	0.000	0.000
13	A	42	PHE	0	0.027	0.004	20.734	-0.813	-0.813	0.000	0.000	0.000	0.000
14	A	43	ASP	-1	-0.881	-0.924	22.673	-10.613	-10.613	0.000	0.000	0.000	0.000
15	A	44	VAL	0	0.008	0.014	24.713	-0.446	-0.446	0.000	0.000	0.000	0.000
16	A	45	ASN	0	-0.074	-0.014	26.828	0.893	0.893	0.000	0.000	0.000	0.000
17	A	46	PRO	0	0.079	0.028	28.890	-0.266	-0.266	0.000	0.000	0.000	0.000
18	A	47	LYS	1	0.954	0.980	30.612	10.142	10.142	0.000	0.000	0.000	0.000
19	A	48	GLY	0	-0.026	-0.014	33.322	0.275	0.275	0.000	0.000	0.000	0.000
20	A	49	LEU	0	-0.034	-0.023	34.841	-0.207	-0.207	0.000	0.000	0.000	0.000
21	A	50	ILE	0	-0.010	-0.003	31.143	0.171	0.171	0.000	0.000	0.000	0.000
22	A	51	ASN	0	0.000	-0.017	35.485	0.055	0.055	0.000	0.000	0.000	0.000
23	A	52	ASN	0	0.074	0.074	36.765	-0.075	-0.075	0.000	0.000	0.000	0.000
24	A	53	PRO	0	0.000	-0.004	32.957	-0.114	-0.114	0.000	0.000	0.000	0.000
25	A	54	SER	0	-0.055	-0.051	33.071	-0.174	-0.174	0.000	0.000	0.000	0.000
26	A	55	GLN	0	0.096	0.051	33.283	-0.343	-0.343	0.000	0.000	0.000	0.000
27	A	56	PRO	0	-0.025	-0.011	27.836	-0.142	-0.142	0.000	0.000	0.000	0.000
28	A	57	ILE	0	-0.032	-0.001	26.712	0.254	0.254	0.000	0.000	0.000	0.000
29	A	58	GLU	-1	-0.952	-0.988	25.439	-11.591	-11.591	0.000	0.000	0.000	0.000
30	A	59	PHE	0	-0.004	-0.006	21.376	0.116	0.116	0.000	0.000	0.000	0.000
31	A	60	ASN	0	-0.042	-0.016	22.159	-0.318	-0.318	0.000	0.000	0.000	0.000
32	A	61	LEU	0	0.008	-0.002	15.353	0.008	0.008	0.000	0.000	0.000	0.000
33	A	62	ALA	0	0.024	0.024	18.792	-0.188	-0.188	0.000	0.000	0.000	0.000
34	A	63	PHE	0	-0.006	-0.006	12.456	-0.527	-0.527	0.000	0.000	0.000	0.000
35	A	64	SER	0	0.002	-0.011	15.250	1.002	1.002	0.000	0.000	0.000	0.000
36	A	65	ASP	-1	-0.815	-0.887	13.023	-19.942	-19.942	0.000	0.000	0.000	0.000
37	A	66	MET	0	-0.047	-0.016	14.009	0.230	0.230	0.000	0.000	0.000	0.000
38	A	67	ASN	0	0.009	-0.023	12.720	0.892	0.892	0.000	0.000	0.000	0.000
39	A	68	ASN	0	0.018	0.008	15.499	1.201	1.201	0.000	0.000	0.000	0.000
40	A	69	GLY	0	-0.032	-0.007	18.782	0.608	0.608	0.000	0.000	0.000	0.000
41	A	70	GLN	0	-0.033	-0.021	16.829	0.265	0.265	0.000	0.000	0.000	0.000
42	A	71	LYS	1	0.936	0.972	15.902	16.188	16.188	0.000	0.000	0.000	0.000
43	A	72	VAL	0	0.004	0.026	10.484	-0.296	-0.296	0.000	0.000	0.000	0.000
44	A	73	LYS	1	0.822	0.892	10.268	22.355	22.355	0.000	0.000	0.000	0.000
45	A	74	PHE	0	0.055	0.037	7.299	-1.906	-1.906	0.000	0.000	0.000	0.000
46	A	75	LYS	1	0.916	0.953	4.595	33.849	33.915	0.000	-0.008	-0.058	0.000
47	A	76	PRO	0	0.023	0.029	4.829	-6.276	-6.171	0.000	-0.011	-0.094	0.000
48	A	77	GLY	0	0.029	0.019	3.009	-5.240	-4.262	0.061	-0.442	-0.596	-0.003
49	A	78	ASP	-1	-0.852	-0.934	1.906	-111.712	-108.806	13.727	-9.366	-7.267	-0.103
50	A	79	PHE	0	-0.018	-0.006	2.106	4.521	5.117	1.384	-0.196	-1.784	-0.015
51	A	80	PHE	0	-0.019	0.001	5.152	1.542	1.529	0.000	-0.002	0.016	0.000
52	A	81	ASP	-1	-0.847	-0.910	8.336	-33.693	-33.693	0.000	0.000	0.000	0.000
53	A	82	LEU	0	-0.021	-0.006	10.841	1.631	1.631	0.000	0.000	0.000	0.000
54	A	83	THR	0	-0.038	-0.036	14.538	-0.263	-0.263	0.000	0.000	0.000	0.000
55	A	84	LEU	0	-0.033	-0.005	17.224	0.763	0.763	0.000	0.000	0.000	0.000
56	A	85	PRO	0	-0.029	-0.008	20.676	-0.098	-0.098	0.000	0.000	0.000	0.000
57	A	86	SER	0	0.000	-0.015	23.554	0.210	0.210	0.000	0.000	0.000	0.000
58	A	87	ASN	0	0.020	0.023	26.074	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	88	ASP	-1	-0.903	-0.960	28.868	-10.531	-10.531	0.000	0.000	0.000	0.000
60	A	89	GLU	-1	-0.874	-0.913	31.164	-8.580	-8.580	0.000	0.000	0.000	0.000
61	A	90	VAL	0	-0.008	-0.006	29.598	0.088	0.088	0.000	0.000	0.000	0.000
62	A	91	SER	0	0.014	0.001	25.579	-0.483	-0.483	0.000	0.000	0.000	0.000
63	A	92	LEU	0	-0.003	0.012	24.306	0.293	0.293	0.000	0.000	0.000	0.000
64	A	93	ARG	1	0.864	0.930	22.166	10.965	10.965	0.000	0.000	0.000	0.000
65	A	94	SER	0	0.046	0.020	19.850	0.476	0.476	0.000	0.000	0.000	0.000
66	A	95	LEU	0	0.010	0.008	21.964	0.285	0.285	0.000	0.000	0.000	0.000
67	A	96	ARG	1	0.885	0.957	20.693	14.695	14.695	0.000	0.000	0.000	0.000
68	A	97	ALA	0	0.058	0.040	22.502	-0.046	-0.046	0.000	0.000	0.000	0.000
69	A	98	MET	0	0.015	0.008	18.433	-0.770	-0.770	0.000	0.000	0.000	0.000
70	A	99	GLY	0	0.000	0.004	16.257	0.320	0.320	0.000	0.000	0.000	0.000
71	A	100	SER	0	-0.056	-0.043	17.154	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	101	LYS	1	0.934	0.972	13.422	20.324	20.324	0.000	0.000	0.000	0.000
73	A	102	MET	0	-0.070	-0.020	15.612	1.728	1.728	0.000	0.000	0.000	0.000
74	A	103	PRO	0	0.006	0.022	15.340	-1.280	-1.280	0.000	0.000	0.000	0.000
75	A	104	VAL	0	0.024	0.015	14.072	1.023	1.023	0.000	0.000	0.000	0.000
76	A	105	LEU	0	-0.032	-0.019	15.644	-0.829	-0.829	0.000	0.000	0.000	0.000
77	A	106	ALA	0	0.038	0.033	17.378	0.128	0.128	0.000	0.000	0.000	0.000
78	A	107	LYS	1	0.879	0.931	19.166	13.178	13.178	0.000	0.000	0.000	0.000
79	A	108	ASP	-1	-0.750	-0.854	21.879	-13.126	-13.126	0.000	0.000	0.000	0.000
80	A	109	LYS	1	0.821	0.877	24.197	13.174	13.174	0.000	0.000	0.000	0.000
81	A	110	ASN	0	-0.063	-0.048	27.200	-0.516	-0.516	0.000	0.000	0.000	0.000
82	A	111	GLY	0	0.033	0.026	27.779	0.157	0.157	0.000	0.000	0.000	0.000
83	A	112	LYS	1	0.785	0.884	24.614	12.048	12.048	0.000	0.000	0.000	0.000
84	A	113	GLU	-1	-0.911	-0.966	22.042	-13.542	-13.542	0.000	0.000	0.000	0.000
85	A	114	ILE	0	-0.027	0.012	16.080	0.245	0.245	0.000	0.000	0.000	0.000
86	A	115	THR	0	0.053	0.012	14.219	0.329	0.329	0.000	0.000	0.000	0.000
87	A	116	LEU	0	0.021	0.053	12.910	-0.928	-0.928	0.000	0.000	0.000	0.000
88	A	117	GLY	0	0.026	0.024	10.713	-2.830	-2.830	0.000	0.000	0.000	0.000
89	A	118	GLU	-1	-0.974	-0.977	10.418	-22.933	-22.933	0.000	0.000	0.000	0.000
90	A	119	LEU	0	0.010	0.004	10.683	-1.956	-1.956	0.000	0.000	0.000	0.000
91	A	120	THR	0	-0.005	-0.016	11.501	1.601	1.601	0.000	0.000	0.000	0.000
92	A	121	PHE	0	-0.014	-0.009	13.554	-0.468	-0.468	0.000	0.000	0.000	0.000
93	A	122	ASN	0	-0.005	-0.017	13.141	1.842	1.842	0.000	0.000	0.000	0.000
94	A	123	GLY	0	0.062	0.033	16.957	0.063	0.063	0.000	0.000	0.000	0.000
95	A	124	SER	0	0.022	-0.006	19.897	0.153	0.153	0.000	0.000	0.000	0.000
96	A	125	HIS	0	-0.023	0.005	14.362	-0.849	-0.849	0.000	0.000	0.000	0.000
97	A	126	ILE	0	-0.017	-0.010	14.097	0.361	0.361	0.000	0.000	0.000	0.000
98	A	127	HIS	0	-0.042	-0.031	5.921	-2.593	-2.593	0.000	0.000	0.000	0.000
99	A	128	PHE	0	0.029	0.010	8.576	2.691	2.691	0.000	0.000	0.000	0.000
100	A	129	GLU	-1	-0.872	-0.943	4.787	-54.744	-54.701	0.000	-0.004	-0.039	0.000
101	A	130	PHE	0	-0.018	-0.011	6.121	6.396	6.396	0.000	0.000	0.000	0.000
102	A	131	MET	0	-0.007	-0.009	7.198	-3.055	-3.055	0.000	0.000	0.000	0.000
103	A	132	GLU	-1	-0.872	-0.970	9.805	-26.821	-26.821	0.000	0.000	0.000	0.000
104	A	133	ASP	-1	-0.875	-0.957	10.867	-19.097	-19.097	0.000	0.000	0.000	0.000
105	A	134	VAL	0	-0.024	-0.052	8.262	1.634	1.634	0.000	0.000	0.000	0.000
106	A	135	LEU	0	-0.150	-0.071	9.290	0.353	0.353	0.000	0.000	0.000	0.000
107	A	136	GLN	0	-0.045	-0.010	12.471	1.469	1.469	0.000	0.000	0.000	0.000
108	A	137	LEU	0	-0.044	-0.022	15.209	1.136	1.136	0.000	0.000	0.000	0.000
109	A	138	GLU	-1	-1.004	-0.980	15.218	-14.923	-14.923	0.000	0.000	0.000	0.000
110	A	139	ASN	0	-0.131	-0.093	16.224	-0.690	-0.690	0.000	0.000	0.000	0.000
111	A	140	VAL	0	0.011	0.021	12.484	0.431	0.431	0.000	0.000	0.000	0.000
112	A	141	THR	0	-0.044	-0.028	15.391	0.115	0.115	0.000	0.000	0.000	0.000
113	A	142	GLY	0	0.061	0.021	16.288	-0.310	-0.310	0.000	0.000	0.000	0.000
114	A	143	THR	0	-0.065	-0.018	17.238	0.495	0.495	0.000	0.000	0.000	0.000
115	A	144	ILE	0	-0.009	-0.010	13.849	-0.410	-0.410	0.000	0.000	0.000	0.000
116	A	145	ASN	0	-0.032	-0.024	18.494	0.639	0.639	0.000	0.000	0.000	0.000
117	A	146	LEU	0	-0.018	-0.008	18.116	-0.052	-0.052	0.000	0.000	0.000	0.000
118	A	147	LYS	1	0.864	0.941	21.009	12.633	12.633	0.000	0.000	0.000	0.000
119	A	148	SER	0	-0.054	-0.038	22.983	-0.403	-0.403	0.000	0.000	0.000	0.000
120	A	149	VAL	0	0.045	0.023	24.749	0.548	0.548	0.000	0.000	0.000	0.000
121	A	150	TYR	0	0.005	-0.003	26.759	-0.334	-0.334	0.000	0.000	0.000	0.000
122	A	151	ASP	-1	-0.852	-0.903	28.932	-10.557	-10.557	0.000	0.000	0.000	0.000
123	A	152	ASN	0	0.082	-0.001	31.107	-0.166	-0.166	0.000	0.000	0.000	0.000
124	A	153	ALA	0	-0.016	-0.002	33.890	0.251	0.251	0.000	0.000	0.000	0.000
125	A	154	TYR	0	-0.063	-0.034	35.577	0.169	0.169	0.000	0.000	0.000	0.000
126	A	155	ARG	1	0.828	0.889	37.044	8.367	8.367	0.000	0.000	0.000	0.000
127	A	156	GLY	0	0.026	0.026	41.834	0.166	0.166	0.000	0.000	0.000	0.000
128	A	157	GLU	-1	-0.897	-0.946	44.030	-6.872	-6.872	0.000	0.000	0.000	0.000
129	A	158	ASP	-1	-0.945	-0.955	45.601	-6.732	-6.732	0.000	0.000	0.000	0.000
130	A	159	ASP	-1	-0.849	-0.902	43.646	-7.305	-7.305	0.000	0.000	0.000	0.000
131	A	160	LYS	1	0.817	0.895	37.597	8.484	8.484	0.000	0.000	0.000	0.000
132	A	161	ILE	0	-0.017	-0.011	36.674	-0.082	-0.082	0.000	0.000	0.000	0.000
133	A	162	ALA	0	-0.012	0.003	32.714	-0.067	-0.067	0.000	0.000	0.000	0.000
134	A	163	GLU	-1	-0.943	-0.982	32.642	-9.223	-9.223	0.000	0.000	0.000	0.000
135	A	164	LEU	0	-0.042	-0.033	27.308	-0.214	-0.214	0.000	0.000	0.000	0.000
136	A	165	PRO	0	-0.021	-0.022	27.357	-0.307	-0.307	0.000	0.000	0.000	0.000
137	A	166	THR	0	0.029	-0.007	22.146	-0.644	-0.644	0.000	0.000	0.000	0.000
138	A	167	ASN	0	0.056	0.027	20.273	0.226	0.226	0.000	0.000	0.000	0.000
139	A	168	LEU	0	-0.009	-0.005	17.546	-0.803	-0.803	0.000	0.000	0.000	0.000
140	A	169	GLY	0	0.024	0.021	16.672	-1.113	-1.113	0.000	0.000	0.000	0.000
141	A	170	LEU	0	-0.005	0.010	13.702	-1.005	-1.005	0.000	0.000	0.000	0.000
142	A	171	GLY	0	-0.007	-0.016	16.305	1.187	1.187	0.000	0.000	0.000	0.000
143	A	172	SER	0	-0.033	-0.014	17.341	0.460	0.460	0.000	0.000	0.000	0.000
144	A	173	LEU	0	-0.063	-0.020	18.635	0.834	0.834	0.000	0.000	0.000	0.000
145	A	174	ASP	-1	-0.893	-0.937	21.168	-12.321	-12.321	0.000	0.000	0.000	0.000
146	A	175	LYS	1	0.864	0.918	23.328	12.874	12.874	0.000	0.000	0.000	0.000
147	A	176	GLN	0	-0.003	-0.007	25.277	0.798	0.798	0.000	0.000	0.000	0.000
148	A	177	MET	0	-0.062	0.001	27.345	-0.194	-0.194	0.000	0.000	0.000	0.000
149	A	178	ILE	0	0.000	0.025	26.069	0.101	0.101	0.000	0.000	0.000	0.000
150	A	179	THR	0	0.024	0.004	30.316	0.113	0.113	0.000	0.000	0.000	0.000
151	A	180	ILE	0	0.038	0.018	29.857	0.040	0.040	0.000	0.000	0.000	0.000
152	A	181	SER	0	0.010	0.006	34.310	0.176	0.176	0.000	0.000	0.000	0.000
153	A	182	GLN	0	-0.108	-0.064	35.876	-0.130	-0.130	0.000	0.000	0.000	0.000
154	A	183	PRO	0	-0.031	-0.012	38.589	0.123	0.123	0.000	0.000	0.000	0.000
155	A	184	GLY	0	0.057	0.032	42.063	-0.111	-0.111	0.000	0.000	0.000	0.000
156	A	185	THR	0	-0.090	-0.048	44.183	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	186	PRO	0	-0.013	-0.005	46.512	0.104	0.104	0.000	0.000	0.000	0.000
158	A	187	THR	0	0.005	-0.018	50.301	0.004	0.004	0.000	0.000	0.000	0.000
159	A	188	GLY	0	-0.021	-0.006	51.418	0.113	0.113	0.000	0.000	0.000	0.000
160	A	189	VAL	0	-0.078	-0.032	52.507	0.113	0.113	0.000	0.000	0.000	0.000
161	A	190	GLU	-1	-0.807	-0.906	48.777	-6.446	-6.446	0.000	0.000	0.000	0.000
162	A	191	PRO	0	-0.056	-0.011	51.437	-0.059	-0.059	0.000	0.000	0.000	0.000
163	A	192	SER	0	0.016	0.001	51.560	0.070	0.070	0.000	0.000	0.000	0.000
164	A	193	PRO	0	0.015	-0.005	53.665	0.072	0.072	0.000	0.000	0.000	0.000
165	A	194	ILE	0	-0.037	-0.010	52.366	0.097	0.097	0.000	0.000	0.000	0.000
166	A	195	PHE	0	0.050	0.008	54.421	-0.077	-0.077	0.000	0.000	0.000	0.000
167	A	196	TYR	0	0.003	-0.041	50.337	-0.042	-0.042	0.000	0.000	0.000	0.000
168	A	197	TRP	0	-0.004	-0.001	46.370	0.065	0.065	0.000	0.000	0.000	0.000
169	A	198	LYS	1	0.814	0.943	44.416	7.080	7.080	0.000	0.000	0.000	0.000
170	A	199	THR	0	-0.033	-0.027	42.016	-0.040	-0.040	0.000	0.000	0.000	0.000
171	A	200	GLY	0	0.054	0.008	39.765	0.077	0.077	0.000	0.000	0.000	0.000
172	A	201	THR	0	-0.050	-0.024	34.573	-0.121	-0.121	0.000	0.000	0.000	0.000
173	A	202	PHE	0	0.050	0.010	29.493	0.032	0.032	0.000	0.000	0.000	0.000
174	A	203	SER	0	0.057	0.047	32.076	-0.058	-0.058	0.000	0.000	0.000	0.000
175	A	204	THR	0	-0.050	-0.039	28.445	-0.374	-0.374	0.000	0.000	0.000	0.000
176	A	205	GLU	-1	-0.965	-0.977	28.364	-9.665	-9.665	0.000	0.000	0.000	0.000
177	A	206	VAL	0	-0.029	-0.009	29.886	-0.211	-0.211	0.000	0.000	0.000	0.000
178	A	207	HIS	0	0.010	-0.016	24.343	0.180	0.180	0.000	0.000	0.000	0.000
179	A	208	GLY	0	-0.018	-0.015	27.935	0.055	0.055	0.000	0.000	0.000	0.000
180	A	209	ASP	-1	-0.750	-0.842	30.001	-9.095	-9.095	0.000	0.000	0.000	0.000
181	A	210	MET	0	-0.066	-0.032	32.651	-0.206	-0.206	0.000	0.000	0.000	0.000
182	A	211	ASN	0	-0.018	-0.002	35.379	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	212	TRP	0	-0.021	-0.035	38.059	0.037	0.037	0.000	0.000	0.000	0.000
184	A	213	TRP	0	0.019	0.010	38.204	0.051	0.051	0.000	0.000	0.000	0.000
185	A	214	LEU	0	-0.061	-0.026	44.579	0.046	0.046	0.000	0.000	0.000	0.000
186	A	215	ASN	0	-0.023	-0.018	46.339	0.053	0.053	0.000	0.000	0.000	0.000
187	A	216	ILE	0	0.016	-0.005	50.136	0.101	0.101	0.000	0.000	0.000	0.000
188	A	217	ASN	0	0.036	0.039	53.810	0.032	0.032	0.000	0.000	0.000	0.000
189	A	218	SER	0	0.034	0.037	52.314	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	219	PRO	0	-0.039	-0.007	54.820	0.029	0.029	0.000	0.000	0.000	0.000
191	A	220	LYS	1	0.734	0.882	55.666	5.889	5.889	0.000	0.000	0.000	0.000
192	A	221	GLU	-1	-0.806	-0.928	59.862	-5.130	-5.130	0.000	0.000	0.000	0.000
193	A	222	ALA	0	-0.042	-0.013	62.578	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	223	VAL	0	0.037	0.020	61.850	0.078	0.078	0.000	0.000	0.000	0.000
195	A	224	GLN	0	-0.058	-0.043	65.130	0.130	0.130	0.000	0.000	0.000	0.000
196	A	225	SER	0	-0.074	-0.061	65.038	0.084	0.084	0.000	0.000	0.000	0.000
197	A	226	ASP	-1	-0.849	-0.899	63.468	-4.987	-4.987	0.000	0.000	0.000	0.000
198	A	227	VAL	0	0.011	0.004	57.949	0.005	0.005	0.000	0.000	0.000	0.000
199	A	228	LYS	1	0.940	0.972	58.128	5.412	5.412	0.000	0.000	0.000	0.000
200	A	229	VAL	0	0.038	0.015	52.013	0.007	0.007	0.000	0.000	0.000	0.000
201	A	230	ILE	0	-0.032	-0.015	53.086	0.006	0.006	0.000	0.000	0.000	0.000
202	A	231	ASP	-1	-0.768	-0.878	47.074	-6.959	-6.959	0.000	0.000	0.000	0.000
203	A	232	THR	0	-0.007	-0.005	47.508	0.054	0.054	0.000	0.000	0.000	0.000
204	A	233	ILE	0	-0.013	-0.011	42.034	-0.110	-0.110	0.000	0.000	0.000	0.000
205	A	234	GLY	0	-0.009	-0.010	42.687	0.078	0.078	0.000	0.000	0.000	0.000
206	A	235	GLU	-1	-0.936	-0.979	40.954	-7.854	-7.854	0.000	0.000	0.000	0.000
207	A	236	GLY	0	0.035	0.003	37.434	-0.145	-0.145	0.000	0.000	0.000	0.000
208	A	237	HIS	0	-0.007	0.005	36.384	-0.422	-0.422	0.000	0.000	0.000	0.000
209	A	238	LYS	1	0.890	0.953	38.211	8.126	8.126	0.000	0.000	0.000	0.000
210	A	239	LEU	0	0.075	0.054	39.591	-0.195	-0.195	0.000	0.000	0.000	0.000
211	A	240	VAL	0	-0.055	-0.014	37.353	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	241	ASP	-1	-0.938	-0.984	40.496	-7.068	-7.068	0.000	0.000	0.000	0.000
213	A	242	GLY	0	0.021	0.010	42.435	-0.119	-0.119	0.000	0.000	0.000	0.000
214	A	243	SER	0	-0.029	-0.013	40.995	0.021	0.021	0.000	0.000	0.000	0.000
215	A	244	ILE	0	-0.023	-0.004	42.891	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	245	MET	0	-0.017	0.005	44.694	0.174	0.174	0.000	0.000	0.000	0.000
217	A	246	VAL	0	-0.047	-0.039	47.266	0.019	0.019	0.000	0.000	0.000	0.000
218	A	247	ASP	-1	-0.831	-0.875	47.214	-6.811	-6.811	0.000	0.000	0.000	0.000
219	A	248	VAL	0	-0.040	-0.032	50.457	0.084	0.084	0.000	0.000	0.000	0.000
220	A	249	GLU	-1	-0.826	-0.906	53.564	-6.043	-6.043	0.000	0.000	0.000	0.000
221	A	250	ALA	0	0.053	0.011	55.483	0.064	0.064	0.000	0.000	0.000	0.000
222	A	251	ASN	0	-0.075	-0.047	59.175	-0.030	-0.030	0.000	0.000	0.000	0.000
223	A	252	GLY	0	0.004	0.004	58.414	0.036	0.036	0.000	0.000	0.000	0.000
224	A	253	GLU	-1	-0.955	-0.948	56.290	-5.524	-5.524	0.000	0.000	0.000	0.000
225	A	254	LEU	0	0.029	0.011	49.750	0.020	0.020	0.000	0.000	0.000	0.000
226	A	255	LYS	1	0.867	0.939	52.696	5.664	5.664	0.000	0.000	0.000	0.000
227	A	256	HIS	0	-0.017	-0.025	45.445	-0.075	-0.075	0.000	0.000	0.000	0.000
228	A	257	ILE	0	-0.054	-0.033	49.845	0.040	0.040	0.000	0.000	0.000	0.000
229	A	258	SER	0	0.088	0.030	49.122	-0.067	-0.067	0.000	0.000	0.000	0.000
230	A	259	ALA	0	0.076	0.035	49.509	0.149	0.149	0.000	0.000	0.000	0.000
231	A	260	GLU	-1	-0.867	-0.944	50.245	-6.304	-6.304	0.000	0.000	0.000	0.000
232	A	261	ALA	0	-0.076	-0.050	53.275	0.175	0.175	0.000	0.000	0.000	0.000
233	A	262	PHE	0	0.078	0.041	53.665	0.139	0.139	0.000	0.000	0.000	0.000
234	A	263	ASN	0	0.023	-0.008	54.133	0.139	0.139	0.000	0.000	0.000	0.000
235	A	264	LYS	1	0.796	0.919	56.126	5.855	5.855	0.000	0.000	0.000	0.000
236	A	265	GLU	-1	-0.976	-0.978	58.457	-5.403	-5.403	0.000	0.000	0.000	0.000
237	A	266	TYR	0	-0.004	-0.015	57.630	0.080	0.080	0.000	0.000	0.000	0.000
238	A	267	GLY	0	0.025	0.005	59.040	0.063	0.063	0.000	0.000	0.000	0.000
239	A	268	THR	0	-0.068	-0.019	57.443	0.035	0.035	0.000	0.000	0.000	0.000
240	A	269	ILE	0	0.021	0.016	50.939	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	270	THR	0	-0.035	-0.017	53.760	0.021	0.021	0.000	0.000	0.000	0.000
242	A	271	VAL	0	0.031	0.001	47.488	-0.079	-0.079	0.000	0.000	0.000	0.000
243	A	272	GLU	-1	-0.931	-0.954	50.817	-5.997	-5.997	0.000	0.000	0.000	0.000
244	A	273	GLY	0	-0.038	-0.017	47.709	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	274	GLN	0	-0.085	-0.054	42.402	-0.095	-0.095	0.000	0.000	0.000	0.000
246	A	275	VAL	0	-0.020	0.002	46.866	-0.030	-0.030	0.000	0.000	0.000	0.000
247	A	276	LEU	0	0.041	0.040	47.036	0.061	0.061	0.000	0.000	0.000	0.000
248	A	277	THR	0	-0.049	-0.033	50.159	0.077	0.077	0.000	0.000	0.000	0.000
249	A	278	VAL	0	0.027	0.019	51.896	0.004	0.004	0.000	0.000	0.000	0.000
250	A	279	MET	0	-0.040	-0.024	54.781	0.112	0.112	0.000	0.000	0.000	0.000
251	A	280	ILE	0	0.013	0.008	55.961	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	281	PRO	0	0.015	0.012	60.127	0.061	0.061	0.000	0.000	0.000	0.000
253	A	282	LYS	1	0.972	0.994	63.578	4.599	4.599	0.000	0.000	0.000	0.000
254	A	283	GLU	-1	-0.979	-1.002	65.263	-4.715	-4.715	0.000	0.000	0.000	0.000
255	A	284	LYS	1	0.828	0.930	61.454	5.031	5.031	0.000	0.000	0.000	0.000
256	A	285	ALA	0	0.044	0.018	60.409	-0.080	-0.080	0.000	0.000	0.000	0.000
257	A	286	ALA	0	-0.027	-0.011	61.186	-0.042	-0.042	0.000	0.000	0.000	0.000
258	A	287	LYS	1	0.873	0.929	62.099	4.839	4.839	0.000	0.000	0.000	0.000
259	A	288	THR	0	-0.009	0.002	57.497	-0.025	-0.025	0.000	0.000	0.000	0.000
260	A	289	THR	0	-0.049	-0.029	52.806	0.017	0.017	0.000	0.000	0.000	0.000
261	A	290	PHE	0	-0.031	-0.020	53.503	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	291	THR	0	0.028	0.014	47.071	0.025	0.025	0.000	0.000	0.000	0.000
263	A	292	VAL	0	-0.020	0.002	47.868	-0.036	-0.036	0.000	0.000	0.000	0.000
264	A	293	THR	0	0.017	0.012	43.154	-0.117	-0.117	0.000	0.000	0.000	0.000
265	A	294	TYR	0	-0.035	-0.025	42.639	0.068	0.068	0.000	0.000	0.000	0.000
266	A	295	ASP	-1	-0.774	-0.878	37.641	-8.491	-8.491	0.000	0.000	0.000	0.000
267	A	296	THR	0	-0.063	-0.043	37.991	0.150	0.150	0.000	0.000	0.000	0.000
268	A	297	ARG	1	0.836	0.881	33.712	8.951	8.951	0.000	0.000	0.000	0.000
269	A	298	ALA	0	0.002	0.000	32.181	0.209	0.209	0.000	0.000	0.000	0.000
270	A	299	PHE	0	-0.053	-0.033	33.307	-0.102	-0.102	0.000	0.000	0.000	0.000
271	A	300	ASP	-1	-0.906	-0.939	33.696	-9.444	-9.444	0.000	0.000	0.000	0.000
272	A	301	LYS	1	0.821	0.905	26.958	10.757	10.757	0.000	0.000	0.000	0.000
273	A	302	LYS	1	0.982	0.986	26.047	11.501	11.501	0.000	0.000	0.000	0.000
274	A	303	LEU	0	0.024	0.053	30.988	0.038	0.038	0.000	0.000	0.000	0.000
275	A	304	GLU	-1	-0.891	-0.951	32.830	-9.812	-9.812	0.000	0.000	0.000	0.000
276	A	305	ASN	0	-0.028	-0.018	33.757	-0.127	-0.127	0.000	0.000	0.000	0.000
277	A	306	TYR	0	-0.008	-0.010	32.074	0.046	0.046	0.000	0.000	0.000	0.000
278	A	307	LYS	1	0.966	0.964	37.485	8.010	8.010	0.000	0.000	0.000	0.000
279	A	308	ASN	0	0.026	-0.005	41.113	0.011	0.011	0.000	0.000	0.000	0.000
280	A	309	SER	0	-0.012	0.012	43.979	0.026	0.026	0.000	0.000	0.000	0.000
281	A	310	SER	0	0.003	-0.004	47.564	0.044	0.044	0.000	0.000	0.000	0.000
282	A	311	THR	0	-0.032	-0.006	50.600	0.080	0.080	0.000	0.000	0.000	0.000
283	A	312	ILE	0	0.017	-0.001	54.322	-0.027	-0.027	0.000	0.000	0.000	0.000
284	A	313	GLU	-1	-0.948	-0.963	56.674	-5.104	-5.104	0.000	0.000	0.000	0.000
285	A	314	TYR	0	0.034	0.001	58.667	-0.038	-0.038	0.000	0.000	0.000	0.000
286	A	315	LYS	1	0.937	0.982	62.805	4.682	4.682	0.000	0.000	0.000	0.000
287	A	316	ASP	-1	-0.727	-0.872	63.751	-4.941	-4.941	0.000	0.000	0.000	0.000
288	A	317	GLU	-1	-0.945	-0.983	64.986	-4.883	-4.883	0.000	0.000	0.000	0.000
289	A	318	SER	0	-0.090	-0.040	67.046	0.103	0.103	0.000	0.000	0.000	0.000
290	A	319	GLY	0	-0.070	-0.035	68.598	0.086	0.086	0.000	0.000	0.000	0.000
291	A	320	ASN	0	-0.088	-0.045	67.486	0.108	0.108	0.000	0.000	0.000	0.000
292	A	321	LEU	0	-0.060	-0.027	65.140	-0.044	-0.044	0.000	0.000	0.000	0.000
293	A	322	VAL	0	0.027	0.023	60.027	0.010	0.010	0.000	0.000	0.000	0.000
294	A	323	THR	0	-0.016	-0.025	60.858	-0.045	-0.045	0.000	0.000	0.000	0.000
295	A	324	ASP	-1	-0.942	-0.967	59.362	-5.388	-5.388	0.000	0.000	0.000	0.000
296	A	325	THR	0	-0.008	-0.001	54.127	-0.058	-0.058	0.000	0.000	0.000	0.000
297	A	326	PRO	0	-0.005	0.000	53.089	-0.063	-0.063	0.000	0.000	0.000	0.000
298	A	327	LYS	1	1.031	1.000	49.989	6.093	6.093	0.000	0.000	0.000	0.000
299	A	328	HIS	0	-0.055	-0.007	47.874	-0.125	-0.125	0.000	0.000	0.000	0.000
300	A	329	TYR	0	0.024	0.006	47.550	-0.141	-0.141	0.000	0.000	0.000	0.000
301	A	330	THR	0	0.009	0.003	48.784	-0.062	-0.062	0.000	0.000	0.000	0.000
302	A	331	ASP	-1	-0.836	-0.901	46.470	-6.642	-6.642	0.000	0.000	0.000	0.000
303	A	332	THR	0	-0.018	-0.009	41.518	-0.116	-0.116	0.000	0.000	0.000	0.000
304	A	333	SER	0	-0.096	-0.058	39.081	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	334	VAL	0	0.021	0.040	33.528	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	335	VAL	0	0.017	0.004	31.323	0.037	0.037	0.000	0.000	0.000	0.000
307	A	336	ASN	0	-0.042	-0.031	28.586	-0.589	-0.589	0.000	0.000	0.000	0.000
308	A	337	MET	0	0.040	0.021	28.222	-0.147	-0.147	0.000	0.000	0.000	0.000
309	A	338	PHE	0	-0.065	-0.036	25.518	-0.350	-0.350	0.000	0.000	0.000	0.000
310	A	339	ASP	-1	-0.809	-0.895	20.236	-14.604	-14.604	0.000	0.000	0.000	0.000
311	A	340	ASP	-1	-0.943	-0.958	21.296	-13.422	-13.422	0.000	0.000	0.000	0.000
312	A	341	ALA	0	0.054	0.010	16.870	-0.501	-0.501	0.000	0.000	0.000	0.000
313	A	342	THR	0	-0.082	-0.026	18.611	0.260	0.260	0.000	0.000	0.000	0.000
314	A	343	ILE	0	0.063	0.016	13.060	-0.616	-0.616	0.000	0.000	0.000	0.000
315	A	344	GLY	0	-0.044	-0.018	17.346	0.903	0.903	0.000	0.000	0.000	0.000
316	A	345	GLY	0	0.069	-0.009	17.737	-0.819	-0.819	0.000	0.000	0.000	0.000
317	A	346	GLU	-1	-0.851	-0.891	19.030	-12.375	-12.375	0.000	0.000	0.000	0.000
318	A	347	MET	0	0.021	-0.003	19.126	-0.588	-0.588	0.000	0.000	0.000	0.000
319	A	1	NME	0	-0.017	0.018	20.154	-0.221	-0.221	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:DAL )