FMO DATABASE

FMODB ID: ZV5NN

Calculation Name: 2BOE-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BOE

Chain ID: X

ChEMBL ID:

UniProt ID: P26222

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
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	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3808109.0365
FMO2-HF: Nuclear repulsion	3700580.257853
FMO2-HF: Total energy	-107528.778647
FMO2-MP2: Total energy	-107838.873244

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(X:2:ASP)

Summations of interaction energy for fragment #1(X: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.
-1.91	2.346	0.073	-2.467	-1.86	0.021

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.893 / q_NPA : -0.943

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	X	4	PRO	0	0.001	0.007	3.709	-5.876	-3.247	0.038	-1.688	-0.979	0.013
4	X	5	PHE	0	0.005	0.010	6.473	-4.969	-4.969	0.000	0.000	0.000	0.000
5	X	6	TYR	0	0.020	0.004	6.307	4.290	4.290	0.000	0.000	0.000	0.000
6	X	7	VAL	0	0.001	-0.001	5.727	-0.092	-0.092	0.000	0.000	0.000	0.000
7	X	8	ASN	0	0.042	0.015	8.755	-2.077	-2.077	0.000	0.000	0.000	0.000
8	X	9	PRO	0	0.041	0.018	12.518	-0.444	-0.444	0.000	0.000	0.000	0.000
9	X	10	ASN	0	-0.047	-0.033	13.914	-1.351	-1.351	0.000	0.000	0.000	0.000
10	X	11	MET	0	-0.020	0.030	10.276	-1.082	-1.082	0.000	0.000	0.000	0.000
11	X	12	SER	0	0.044	-0.014	16.256	0.047	0.047	0.000	0.000	0.000	0.000
12	X	13	SER	0	0.017	0.013	13.952	-0.438	-0.438	0.000	0.000	0.000	0.000
13	X	14	ALA	0	0.016	0.002	12.913	-0.023	-0.023	0.000	0.000	0.000	0.000
14	X	15	GLU	-1	-0.921	-0.952	14.741	13.616	13.616	0.000	0.000	0.000	0.000
15	X	16	TRP	0	0.045	0.015	18.387	-0.361	-0.361	0.000	0.000	0.000	0.000
16	X	17	VAL	0	0.010	-0.003	14.374	-0.518	-0.518	0.000	0.000	0.000	0.000
17	X	18	ARG	1	0.813	0.905	15.564	-17.995	-17.995	0.000	0.000	0.000	0.000
18	X	19	ASN	0	-0.052	-0.033	18.882	-0.534	-0.534	0.000	0.000	0.000	0.000
19	X	20	ASN	0	-0.066	-0.021	20.994	-1.263	-1.263	0.000	0.000	0.000	0.000
20	X	21	PRO	0	0.015	0.017	19.863	0.411	0.411	0.000	0.000	0.000	0.000
21	X	22	ASN	0	-0.014	-0.018	20.759	0.593	0.593	0.000	0.000	0.000	0.000
22	X	23	ASP	-1	-0.777	-0.843	22.139	13.204	13.204	0.000	0.000	0.000	0.000
23	X	24	PRO	0	0.014	-0.008	21.470	0.718	0.718	0.000	0.000	0.000	0.000
24	X	25	ARG	1	0.807	0.862	20.398	-12.725	-12.725	0.000	0.000	0.000	0.000
25	X	26	THR	0	-0.006	-0.020	17.350	1.243	1.243	0.000	0.000	0.000	0.000
26	X	27	PRO	0	-0.038	-0.017	15.557	1.315	1.315	0.000	0.000	0.000	0.000
27	X	28	VAL	0	0.037	0.028	14.055	1.571	1.571	0.000	0.000	0.000	0.000
28	X	29	ILE	0	0.014	0.004	13.618	1.735	1.735	0.000	0.000	0.000	0.000
29	X	30	ARG	1	0.860	0.920	11.436	-20.205	-20.205	0.000	0.000	0.000	0.000
30	X	31	ASP	-1	-0.831	-0.909	9.588	27.285	27.285	0.000	0.000	0.000	0.000
31	X	32	ARG	1	0.838	0.919	8.849	-23.080	-23.080	0.000	0.000	0.000	0.000
32	X	33	ILE	0	0.025	0.012	10.009	0.740	0.740	0.000	0.000	0.000	0.000
33	X	34	ALA	0	-0.026	-0.012	10.258	1.228	1.228	0.000	0.000	0.000	0.000
34	X	35	SER	0	-0.044	-0.025	6.159	-0.044	-0.044	0.000	0.000	0.000	0.000
35	X	36	VAL	0	-0.001	0.018	5.439	7.856	7.856	0.000	0.000	0.000	0.000
36	X	37	PRO	0	-0.006	-0.001	4.712	-6.118	-5.989	-0.001	-0.009	-0.119	0.000
37	X	38	GLN	0	0.012	0.000	7.635	-2.622	-2.622	0.000	0.000	0.000	0.000
38	X	39	GLY	0	0.004	0.009	11.181	-0.587	-0.587	0.000	0.000	0.000	0.000
39	X	40	THR	0	-0.049	-0.017	14.471	-0.554	-0.554	0.000	0.000	0.000	0.000
40	X	41	TRP	0	-0.006	-0.024	17.004	-1.053	-1.053	0.000	0.000	0.000	0.000
41	X	42	PHE	0	-0.025	-0.018	19.629	-0.349	-0.349	0.000	0.000	0.000	0.000
42	X	43	ALA	0	0.016	0.000	23.831	-0.192	-0.192	0.000	0.000	0.000	0.000
43	X	44	HIS	0	0.021	0.015	26.587	-0.622	-0.622	0.000	0.000	0.000	0.000
44	X	45	HIS	0	0.032	0.022	29.467	0.320	0.320	0.000	0.000	0.000	0.000
45	X	46	ASN	0	0.004	-0.002	27.737	-0.262	-0.262	0.000	0.000	0.000	0.000
46	X	47	PRO	0	0.024	0.014	31.337	0.228	0.228	0.000	0.000	0.000	0.000
47	X	48	GLY	0	-0.009	-0.015	33.315	-0.234	-0.234	0.000	0.000	0.000	0.000
48	X	49	GLN	0	-0.087	-0.053	29.650	0.062	0.062	0.000	0.000	0.000	0.000
49	X	50	ILE	0	-0.019	0.013	25.321	0.434	0.434	0.000	0.000	0.000	0.000
50	X	51	THR	0	0.013	-0.013	26.029	0.379	0.379	0.000	0.000	0.000	0.000
51	X	52	GLY	0	0.014	0.005	26.020	0.343	0.343	0.000	0.000	0.000	0.000
52	X	53	GLN	0	-0.003	-0.001	23.460	0.291	0.291	0.000	0.000	0.000	0.000
53	X	54	VAL	0	0.038	0.027	21.436	0.750	0.750	0.000	0.000	0.000	0.000
54	X	55	ASP	-1	-0.779	-0.874	21.069	13.064	13.064	0.000	0.000	0.000	0.000
55	X	56	ALA	0	-0.018	0.016	21.606	0.465	0.465	0.000	0.000	0.000	0.000
56	X	57	LEU	0	-0.010	-0.002	15.570	0.708	0.708	0.000	0.000	0.000	0.000
57	X	58	MET	0	-0.017	-0.005	16.695	1.406	1.406	0.000	0.000	0.000	0.000
58	X	59	SER	0	-0.047	-0.040	17.489	0.325	0.325	0.000	0.000	0.000	0.000
59	X	60	ALA	0	-0.018	-0.004	15.787	0.343	0.343	0.000	0.000	0.000	0.000
60	X	61	ALA	0	-0.012	-0.007	12.812	0.967	0.967	0.000	0.000	0.000	0.000
61	X	62	GLN	0	0.001	-0.007	12.531	0.631	0.631	0.000	0.000	0.000	0.000
62	X	63	ALA	0	-0.037	-0.020	14.072	0.148	0.148	0.000	0.000	0.000	0.000
63	X	64	ALA	0	-0.040	-0.017	10.020	0.146	0.146	0.000	0.000	0.000	0.000
64	X	65	GLY	0	-0.013	0.006	9.177	2.029	2.029	0.000	0.000	0.000	0.000
65	X	66	LYS	1	0.813	0.905	3.325	-53.284	-51.939	0.038	-0.765	-0.617	0.008
66	X	67	ILE	0	0.026	0.016	9.472	-2.427	-2.427	0.000	0.000	0.000	0.000
67	X	68	PRO	0	-0.004	-0.004	10.854	2.412	2.412	0.000	0.000	0.000	0.000
68	X	69	ILE	0	0.020	0.025	9.482	-1.092	-1.092	0.000	0.000	0.000	0.000
69	X	70	LEU	0	-0.045	-0.026	13.784	-0.493	-0.493	0.000	0.000	0.000	0.000
70	X	71	VAL	0	0.005	0.007	17.298	-0.038	-0.038	0.000	0.000	0.000	0.000
71	X	72	VAL	0	-0.014	0.005	19.859	-0.423	-0.423	0.000	0.000	0.000	0.000
72	X	73	SER	0	-0.013	-0.028	23.633	0.048	0.048	0.000	0.000	0.000	0.000
73	X	74	ASN	0	0.005	-0.016	25.768	-0.328	-0.328	0.000	0.000	0.000	0.000
74	X	75	ALA	0	-0.008	0.006	29.254	-0.424	-0.424	0.000	0.000	0.000	0.000
75	X	76	PRO	0	-0.007	0.013	31.544	0.138	0.138	0.000	0.000	0.000	0.000
76	X	77	GLY	0	0.019	-0.009	34.525	0.026	0.026	0.000	0.000	0.000	0.000
77	X	78	ARG	1	0.776	0.876	26.717	-11.403	-11.403	0.000	0.000	0.000	0.000
78	X	79	ASP	-1	-0.768	-0.868	33.493	8.906	8.906	0.000	0.000	0.000	0.000
79	X	80	CYS	0	-0.148	-0.049	36.879	-0.467	-0.467	0.000	0.000	0.000	0.000
80	X	81	GLY	0	0.000	-0.007	38.530	-0.227	-0.227	0.000	0.000	0.000	0.000
81	X	82	ASN	0	0.015	0.021	37.231	0.035	0.035	0.000	0.000	0.000	0.000
82	X	83	HIS	0	-0.022	-0.023	38.946	-0.187	-0.187	0.000	0.000	0.000	0.000
83	X	84	SER	0	-0.076	-0.039	41.050	-0.127	-0.127	0.000	0.000	0.000	0.000
84	X	85	SER	0	-0.025	-0.012	36.274	0.191	0.191	0.000	0.000	0.000	0.000
85	X	86	GLY	0	0.005	0.002	34.706	-0.153	-0.153	0.000	0.000	0.000	0.000
86	X	87	GLY	0	-0.015	-0.003	31.919	0.033	0.033	0.000	0.000	0.000	0.000
87	X	88	ALA	0	-0.002	-0.016	32.944	-0.220	-0.220	0.000	0.000	0.000	0.000
88	X	89	PRO	0	-0.012	-0.011	34.908	-0.125	-0.125	0.000	0.000	0.000	0.000
89	X	90	SER	0	0.039	0.027	37.855	-0.204	-0.204	0.000	0.000	0.000	0.000
90	X	91	HIS	0	0.098	0.070	34.693	0.361	0.361	0.000	0.000	0.000	0.000
91	X	92	SER	0	-0.033	-0.011	36.621	0.127	0.127	0.000	0.000	0.000	0.000
92	X	93	ALA	0	0.005	0.004	37.584	0.097	0.097	0.000	0.000	0.000	0.000
93	X	94	TYR	0	-0.036	-0.052	27.990	0.147	0.147	0.000	0.000	0.000	0.000
94	X	95	ARG	1	0.764	0.867	32.808	-8.360	-8.360	0.000	0.000	0.000	0.000
95	X	96	SER	0	0.068	0.037	33.698	0.084	0.084	0.000	0.000	0.000	0.000
96	X	97	TRP	0	-0.008	-0.006	26.738	0.178	0.178	0.000	0.000	0.000	0.000
97	X	98	ILE	0	-0.005	-0.007	26.305	0.392	0.392	0.000	0.000	0.000	0.000
98	X	99	ASP	-1	-0.790	-0.875	28.956	9.915	9.915	0.000	0.000	0.000	0.000
99	X	100	GLU	-1	-0.862	-0.923	30.327	9.865	9.865	0.000	0.000	0.000	0.000
100	X	101	PHE	0	0.005	0.009	21.535	0.310	0.310	0.000	0.000	0.000	0.000
101	X	102	ALA	0	0.003	0.002	25.601	0.482	0.482	0.000	0.000	0.000	0.000
102	X	103	ALA	0	0.000	0.002	26.370	0.274	0.274	0.000	0.000	0.000	0.000
103	X	104	GLY	0	0.004	0.005	24.885	-0.059	-0.059	0.000	0.000	0.000	0.000
104	X	105	LEU	0	-0.023	-0.014	20.908	0.569	0.569	0.000	0.000	0.000	0.000
105	X	106	LYS	1	0.853	0.922	22.202	-11.352	-11.352	0.000	0.000	0.000	0.000
106	X	107	ASN	0	0.007	0.001	23.368	0.256	0.256	0.000	0.000	0.000	0.000
107	X	108	ARG	1	0.833	0.930	18.205	-13.992	-13.992	0.000	0.000	0.000	0.000
108	X	109	PRO	0	0.018	0.029	14.995	-0.349	-0.349	0.000	0.000	0.000	0.000
109	X	110	ALA	0	0.032	-0.003	15.662	0.473	0.473	0.000	0.000	0.000	0.000
110	X	111	TYR	0	0.012	0.000	13.635	-0.441	-0.441	0.000	0.000	0.000	0.000
111	X	112	ILE	0	-0.020	-0.012	16.023	0.421	0.421	0.000	0.000	0.000	0.000
112	X	113	ILE	0	0.044	0.021	16.273	-0.620	-0.620	0.000	0.000	0.000	0.000
113	X	114	VAL	0	-0.013	-0.015	19.943	-0.358	-0.358	0.000	0.000	0.000	0.000
114	X	115	GLU	-1	-0.675	-0.815	23.774	11.386	11.386	0.000	0.000	0.000	0.000
115	X	116	PRO	0	0.032	0.013	21.802	-0.291	-0.291	0.000	0.000	0.000	0.000
116	X	117	ASP	-1	-0.855	-0.939	24.323	12.117	12.117	0.000	0.000	0.000	0.000
117	X	118	LEU	0	-0.035	-0.002	26.977	-0.464	-0.464	0.000	0.000	0.000	0.000
118	X	119	ILE	0	0.043	0.002	28.757	-0.420	-0.420	0.000	0.000	0.000	0.000
119	X	120	SER	0	-0.006	-0.005	28.327	-0.340	-0.340	0.000	0.000	0.000	0.000
120	X	121	LEU	0	0.015	0.032	30.139	-0.224	-0.224	0.000	0.000	0.000	0.000
121	X	122	MET	0	-0.003	0.017	33.099	-0.337	-0.337	0.000	0.000	0.000	0.000
122	X	123	SER	0	-0.007	-0.012	34.317	-0.231	-0.231	0.000	0.000	0.000	0.000
123	X	124	SER	0	-0.048	-0.021	36.447	-0.247	-0.247	0.000	0.000	0.000	0.000
124	X	126	MET	0	0.024	0.001	40.569	-0.104	-0.104	0.000	0.000	0.000	0.000
125	X	127	GLN	0	0.030	0.004	42.074	0.166	0.166	0.000	0.000	0.000	0.000
126	X	128	HIS	0	-0.042	-0.031	42.025	0.054	0.054	0.000	0.000	0.000	0.000
127	X	129	VAL	0	0.018	0.009	38.363	0.114	0.114	0.000	0.000	0.000	0.000
128	X	130	GLN	0	0.013	-0.014	37.574	0.373	0.373	0.000	0.000	0.000	0.000
129	X	131	GLN	0	0.027	0.017	37.384	0.129	0.129	0.000	0.000	0.000	0.000
130	X	132	GLU	-1	-0.823	-0.906	38.208	8.027	8.027	0.000	0.000	0.000	0.000
131	X	133	VAL	0	0.004	0.005	32.900	0.226	0.226	0.000	0.000	0.000	0.000
132	X	134	LEU	0	-0.004	-0.007	32.800	0.348	0.348	0.000	0.000	0.000	0.000
133	X	135	GLU	-1	-0.840	-0.907	34.061	8.255	8.255	0.000	0.000	0.000	0.000
134	X	136	THR	0	-0.026	-0.028	31.905	0.077	0.077	0.000	0.000	0.000	0.000
135	X	137	MET	0	-0.034	-0.003	26.638	0.269	0.269	0.000	0.000	0.000	0.000
136	X	138	ALA	0	0.023	0.009	30.162	0.295	0.295	0.000	0.000	0.000	0.000
137	X	139	TYR	0	-0.123	-0.087	32.374	-0.059	-0.059	0.000	0.000	0.000	0.000
138	X	140	ALA	0	0.025	0.001	28.222	0.150	0.150	0.000	0.000	0.000	0.000
139	X	141	GLY	0	0.012	0.006	26.856	0.372	0.372	0.000	0.000	0.000	0.000
140	X	142	LYS	1	0.826	0.892	27.710	-9.369	-9.369	0.000	0.000	0.000	0.000
141	X	143	ALA	0	0.029	0.029	29.835	0.077	0.077	0.000	0.000	0.000	0.000
142	X	144	LEU	0	-0.009	-0.019	23.767	0.233	0.233	0.000	0.000	0.000	0.000
143	X	145	LYS	1	0.798	0.886	25.476	-11.352	-11.352	0.000	0.000	0.000	0.000
144	X	146	ALA	0	-0.032	-0.003	26.763	0.010	0.010	0.000	0.000	0.000	0.000
145	X	147	GLY	0	-0.008	0.009	26.667	-0.112	-0.112	0.000	0.000	0.000	0.000
146	X	148	SER	0	-0.090	-0.083	21.153	0.173	0.173	0.000	0.000	0.000	0.000
147	X	149	SER	0	0.036	0.015	24.070	0.303	0.303	0.000	0.000	0.000	0.000
148	X	150	GLN	0	-0.068	-0.041	18.432	0.731	0.731	0.000	0.000	0.000	0.000
149	X	151	ALA	0	-0.043	-0.003	19.193	1.001	1.001	0.000	0.000	0.000	0.000
150	X	152	ARG	1	0.874	0.941	17.297	-16.601	-16.601	0.000	0.000	0.000	0.000
151	X	153	ILE	0	0.018	0.021	19.244	0.524	0.524	0.000	0.000	0.000	0.000
152	X	154	TYR	0	-0.049	-0.069	16.653	0.021	0.021	0.000	0.000	0.000	0.000
153	X	155	PHE	0	0.019	-0.007	21.393	0.034	0.034	0.000	0.000	0.000	0.000
154	X	156	ASP	-1	-0.818	-0.878	22.092	14.256	14.256	0.000	0.000	0.000	0.000
155	X	157	ALA	0	0.042	0.009	23.882	-0.653	-0.653	0.000	0.000	0.000	0.000
156	X	158	GLY	0	0.005	0.015	25.087	-0.389	-0.389	0.000	0.000	0.000	0.000
157	X	159	HIS	1	0.843	0.913	23.422	-11.442	-11.442	0.000	0.000	0.000	0.000
158	X	160	SER	0	-0.014	-0.029	24.243	-0.699	-0.699	0.000	0.000	0.000	0.000
159	X	161	ALA	0	-0.055	-0.032	26.354	-0.082	-0.082	0.000	0.000	0.000	0.000
160	X	162	TRP	0	-0.027	-0.009	27.244	-0.122	-0.122	0.000	0.000	0.000	0.000
161	X	163	HIS	0	0.047	0.021	30.470	-0.050	-0.050	0.000	0.000	0.000	0.000
162	X	164	SER	0	-0.001	0.004	32.046	0.239	0.239	0.000	0.000	0.000	0.000
163	X	165	PRO	0	0.059	0.007	29.575	-0.018	-0.018	0.000	0.000	0.000	0.000
164	X	166	ALA	0	0.030	0.017	31.109	0.083	0.083	0.000	0.000	0.000	0.000
165	X	167	GLN	0	-0.019	0.004	34.246	-0.265	-0.265	0.000	0.000	0.000	0.000
166	X	168	MET	0	0.002	0.016	28.347	-0.045	-0.045	0.000	0.000	0.000	0.000
167	X	169	ALA	0	0.025	0.005	31.048	0.066	0.066	0.000	0.000	0.000	0.000
168	X	170	SER	0	-0.020	-0.005	31.924	-0.079	-0.079	0.000	0.000	0.000	0.000
169	X	171	TRP	0	0.015	0.009	32.548	-0.033	-0.033	0.000	0.000	0.000	0.000
170	X	172	LEU	0	0.028	0.007	27.678	0.005	0.005	0.000	0.000	0.000	0.000
171	X	173	GLN	0	0.026	-0.001	31.344	0.193	0.193	0.000	0.000	0.000	0.000
172	X	174	GLN	0	-0.061	-0.026	33.898	-0.300	-0.300	0.000	0.000	0.000	0.000
173	X	175	ALA	0	-0.036	0.002	31.573	-0.133	-0.133	0.000	0.000	0.000	0.000
174	X	176	ASP	-1	-0.768	-0.873	32.171	9.668	9.668	0.000	0.000	0.000	0.000
175	X	177	ILE	0	0.007	0.013	25.937	0.175	0.175	0.000	0.000	0.000	0.000
176	X	178	SER	0	-0.021	-0.013	28.757	0.421	0.421	0.000	0.000	0.000	0.000
177	X	179	ASN	0	-0.063	-0.027	30.419	0.124	0.124	0.000	0.000	0.000	0.000
178	X	180	SER	0	-0.036	-0.014	29.836	0.073	0.073	0.000	0.000	0.000	0.000
179	X	181	ALA	0	-0.019	0.000	24.986	0.272	0.272	0.000	0.000	0.000	0.000
180	X	182	HIS	0	0.000	0.011	21.645	-0.094	-0.094	0.000	0.000	0.000	0.000
181	X	183	GLY	0	0.029	0.005	21.715	0.190	0.190	0.000	0.000	0.000	0.000
182	X	184	ILE	0	-0.031	0.000	21.943	-0.415	-0.415	0.000	0.000	0.000	0.000
183	X	185	ALA	0	0.024	0.005	19.251	0.919	0.919	0.000	0.000	0.000	0.000
184	X	186	THR	0	-0.034	-0.039	19.286	-0.683	-0.683	0.000	0.000	0.000	0.000
185	X	187	ASN	0	-0.017	-0.029	17.843	0.105	0.105	0.000	0.000	0.000	0.000
186	X	188	THR	0	0.008	-0.018	18.782	0.700	0.700	0.000	0.000	0.000	0.000
187	X	189	SER	0	0.001	-0.006	18.794	-0.467	-0.467	0.000	0.000	0.000	0.000
188	X	190	ASN	0	-0.040	0.007	20.322	-0.628	-0.628	0.000	0.000	0.000	0.000
189	X	191	TYR	0	-0.021	-0.024	19.762	0.841	0.841	0.000	0.000	0.000	0.000
190	X	192	ARG	1	0.894	0.956	21.191	-12.240	-12.240	0.000	0.000	0.000	0.000
191	X	193	TRP	0	0.069	0.043	19.978	1.183	1.183	0.000	0.000	0.000	0.000
192	X	194	THR	0	0.039	0.004	15.095	-0.633	-0.633	0.000	0.000	0.000	0.000
193	X	195	ALA	0	-0.001	0.011	18.238	-0.063	-0.063	0.000	0.000	0.000	0.000
194	X	196	ASP	-1	-0.825	-0.924	21.144	12.891	12.891	0.000	0.000	0.000	0.000
195	X	197	GLU	-1	-0.732	-0.831	19.613	13.645	13.645	0.000	0.000	0.000	0.000
196	X	198	VAL	0	0.020	0.010	18.041	-0.247	-0.247	0.000	0.000	0.000	0.000
197	X	199	ALA	0	-0.038	-0.016	20.803	-0.416	-0.416	0.000	0.000	0.000	0.000
198	X	200	TYR	0	-0.029	-0.034	23.989	-0.572	-0.572	0.000	0.000	0.000	0.000
199	X	201	ALA	0	0.053	0.021	21.563	-0.431	-0.431	0.000	0.000	0.000	0.000
200	X	202	LYS	1	0.857	0.914	22.046	-14.673	-14.673	0.000	0.000	0.000	0.000
201	X	203	ALA	0	-0.013	0.002	24.883	-0.471	-0.471	0.000	0.000	0.000	0.000
202	X	204	VAL	0	-0.005	-0.001	26.291	-0.457	-0.457	0.000	0.000	0.000	0.000
203	X	205	LEU	0	-0.013	-0.010	22.442	-0.395	-0.395	0.000	0.000	0.000	0.000
204	X	206	SER	0	-0.028	-0.019	27.107	-0.329	-0.329	0.000	0.000	0.000	0.000
205	X	207	ALA	0	-0.061	-0.025	29.894	-0.384	-0.384	0.000	0.000	0.000	0.000
206	X	208	ILE	0	-0.036	-0.016	27.877	-0.311	-0.311	0.000	0.000	0.000	0.000
207	X	209	GLY	0	-0.008	0.010	31.169	-0.261	-0.261	0.000	0.000	0.000	0.000
208	X	210	ASN	0	0.023	0.022	29.416	0.001	0.001	0.000	0.000	0.000	0.000
209	X	211	PRO	0	0.020	0.004	27.572	0.433	0.433	0.000	0.000	0.000	0.000
210	X	212	SER	0	-0.070	-0.041	25.874	0.515	0.515	0.000	0.000	0.000	0.000
211	X	213	LEU	0	0.000	0.016	24.141	0.549	0.549	0.000	0.000	0.000	0.000
212	X	214	ARG	1	0.831	0.921	19.235	-14.606	-14.606	0.000	0.000	0.000	0.000
213	X	215	ALA	0	0.005	0.003	19.399	-0.567	-0.567	0.000	0.000	0.000	0.000
214	X	216	VAL	0	-0.021	0.003	14.805	1.026	1.026	0.000	0.000	0.000	0.000
215	X	217	ILE	0	-0.012	-0.010	14.946	-1.163	-1.163	0.000	0.000	0.000	0.000
216	X	218	ASP	-1	-0.710	-0.842	14.228	21.836	21.836	0.000	0.000	0.000	0.000
217	X	219	THR	0	-0.032	-0.036	10.755	-1.339	-1.339	0.000	0.000	0.000	0.000
218	X	220	SER	0	-0.012	-0.028	12.677	0.697	0.697	0.000	0.000	0.000	0.000
219	X	221	ARG	1	0.829	0.881	13.685	-15.417	-15.417	0.000	0.000	0.000	0.000
220	X	222	ASN	0	-0.013	-0.023	15.704	0.070	0.070	0.000	0.000	0.000	0.000
221	X	223	GLY	0	0.014	0.017	16.574	-0.385	-0.385	0.000	0.000	0.000	0.000
222	X	224	ASN	0	-0.055	-0.031	17.111	-0.091	-0.091	0.000	0.000	0.000	0.000
223	X	225	GLY	0	0.023	0.016	20.317	-0.852	-0.852	0.000	0.000	0.000	0.000
224	X	226	PRO	0	-0.011	0.004	22.125	0.136	0.136	0.000	0.000	0.000	0.000
225	X	227	ALA	0	0.027	0.015	24.656	-0.302	-0.302	0.000	0.000	0.000	0.000
226	X	228	GLY	0	0.003	-0.004	27.492	-0.409	-0.409	0.000	0.000	0.000	0.000
227	X	229	ASN	0	-0.050	-0.040	28.833	0.507	0.507	0.000	0.000	0.000	0.000
228	X	230	GLU	-1	-0.926	-0.943	28.608	10.172	10.172	0.000	0.000	0.000	0.000
229	X	231	TRP	0	0.002	-0.017	25.745	0.607	0.607	0.000	0.000	0.000	0.000
230	X	232	CYS	0	-0.065	-0.021	25.461	-0.078	-0.078	0.000	0.000	0.000	0.000
231	X	233	ASP	-1	-0.733	-0.861	24.375	12.454	12.454	0.000	0.000	0.000	0.000
232	X	234	PRO	0	0.010	0.021	24.571	-0.315	-0.315	0.000	0.000	0.000	0.000
233	X	235	SER	0	0.032	0.010	24.628	0.586	0.586	0.000	0.000	0.000	0.000
234	X	236	GLY	0	0.003	-0.008	24.309	-0.030	-0.030	0.000	0.000	0.000	0.000
235	X	237	ARG	1	0.813	0.913	20.208	-13.394	-13.394	0.000	0.000	0.000	0.000
236	X	238	ALA	0	0.027	0.010	17.280	-0.126	-0.126	0.000	0.000	0.000	0.000
237	X	239	ILE	0	-0.044	-0.015	11.023	-0.023	-0.023	0.000	0.000	0.000	0.000
238	X	240	GLY	0	0.029	0.024	13.138	-0.383	-0.383	0.000	0.000	0.000	0.000
239	X	241	THR	0	-0.033	-0.033	8.444	1.275	1.275	0.000	0.000	0.000	0.000
240	X	242	PRO	0	0.024	0.026	5.082	-1.556	-1.512	-0.001	0.000	-0.042	0.000
241	X	243	SER	0	-0.001	-0.013	6.485	-1.244	-1.244	0.000	0.000	0.000	0.000
242	X	244	THR	0	0.007	0.026	5.144	7.442	7.551	-0.001	-0.005	-0.103	0.000
243	X	245	THR	0	0.070	0.033	6.852	-3.359	-3.359	0.000	0.000	0.000	0.000
244	X	246	ASN	0	-0.077	-0.023	6.950	-5.539	-5.539	0.000	0.000	0.000	0.000
245	X	247	THR	0	-0.008	-0.022	10.115	-0.172	-0.172	0.000	0.000	0.000	0.000
246	X	248	GLY	0	-0.010	0.001	13.016	-1.113	-1.113	0.000	0.000	0.000	0.000
247	X	249	ASP	-1	-0.797	-0.894	15.700	14.086	14.086	0.000	0.000	0.000	0.000
248	X	250	PRO	0	-0.003	0.003	17.482	0.591	0.591	0.000	0.000	0.000	0.000
249	X	251	MET	0	-0.035	-0.023	19.657	-0.405	-0.405	0.000	0.000	0.000	0.000
250	X	252	ILE	0	-0.051	-0.026	15.323	-0.341	-0.341	0.000	0.000	0.000	0.000
251	X	253	ASP	-1	-0.799	-0.861	14.908	19.210	19.210	0.000	0.000	0.000	0.000
252	X	254	ALA	0	-0.016	-0.035	10.682	1.925	1.925	0.000	0.000	0.000	0.000
253	X	255	PHE	0	-0.018	0.007	10.174	-2.468	-2.468	0.000	0.000	0.000	0.000
254	X	256	LEU	0	0.020	0.002	9.736	3.362	3.362	0.000	0.000	0.000	0.000
255	X	257	TRP	0	-0.009	0.010	10.032	-1.345	-1.345	0.000	0.000	0.000	0.000
256	X	258	ILE	0	0.003	0.008	11.774	0.084	0.084	0.000	0.000	0.000	0.000
257	X	259	LYS	1	0.821	0.912	14.966	-16.032	-16.032	0.000	0.000	0.000	0.000
258	X	260	LEU	0	0.019	0.012	14.307	1.650	1.650	0.000	0.000	0.000	0.000
259	X	261	PRO	0	-0.023	-0.020	12.889	-1.647	-1.647	0.000	0.000	0.000	0.000
260	X	262	GLY	0	0.024	-0.001	15.835	0.465	0.465	0.000	0.000	0.000	0.000
261	X	263	GLU	-1	-0.875	-0.907	18.314	15.696	15.696	0.000	0.000	0.000	0.000
262	X	264	ALA	0	-0.007	0.017	20.481	0.169	0.169	0.000	0.000	0.000	0.000
263	X	265	ASP	-1	-0.809	-0.903	22.657	14.495	14.495	0.000	0.000	0.000	0.000
264	X	266	GLY	0	-0.048	-0.029	25.000	-0.267	-0.267	0.000	0.000	0.000	0.000
265	X	268	ILE	0	-0.030	-0.005	24.244	-0.274	-0.274	0.000	0.000	0.000	0.000
266	X	269	ALA	0	-0.029	-0.020	26.766	-0.144	-0.144	0.000	0.000	0.000	0.000
267	X	270	GLY	0	0.023	0.014	28.375	-0.005	-0.005	0.000	0.000	0.000	0.000
268	X	271	ALA	0	0.017	0.000	25.752	0.388	0.388	0.000	0.000	0.000	0.000
269	X	272	GLY	0	0.018	0.020	22.247	-0.175	-0.175	0.000	0.000	0.000	0.000
270	X	273	GLN	0	-0.042	-0.025	22.340	0.489	0.489	0.000	0.000	0.000	0.000
271	X	274	PHE	0	-0.009	-0.001	16.874	0.233	0.233	0.000	0.000	0.000	0.000
272	X	275	VAL	0	0.006	0.009	21.729	-0.545	-0.545	0.000	0.000	0.000	0.000
273	X	276	PRO	0	0.002	0.002	20.440	0.455	0.455	0.000	0.000	0.000	0.000
274	X	277	GLN	0	-0.023	-0.023	20.889	0.592	0.592	0.000	0.000	0.000	0.000
275	X	278	ALA	0	0.082	0.035	22.050	0.292	0.292	0.000	0.000	0.000	0.000
276	X	279	ALA	0	0.008	0.003	17.102	0.588	0.588	0.000	0.000	0.000	0.000
277	X	280	TYR	0	-0.018	-0.009	17.231	0.865	0.865	0.000	0.000	0.000	0.000
278	X	281	GLU	-1	-0.869	-0.925	18.664	13.546	13.546	0.000	0.000	0.000	0.000
279	X	282	MET	0	-0.007	0.000	17.113	0.253	0.253	0.000	0.000	0.000	0.000
280	X	283	ALA	0	0.032	0.021	14.450	1.015	1.015	0.000	0.000	0.000	0.000
281	X	284	ILE	0	-0.067	-0.043	15.432	0.913	0.913	0.000	0.000	0.000	0.000
282	X	285	ALA	0	-0.044	-0.002	18.096	-0.250	-0.250	0.000	0.000	0.000	0.000
283	X	286	ALA	0	-0.029	0.008	14.095	0.092	0.092	0.000	0.000	0.000	0.000

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