FMO DATABASE

FMODB ID: K38V3

Calculation Name: 2BTV-P-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BTV

Chain ID: P

ChEMBL ID:

UniProt ID: P56582

Base Structure: X-ray

Registration Date: 2023-03-13

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	349
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4807233.057569
FMO2-HF: Nuclear repulsion	4669052.67777
FMO2-HF: Total energy	-138180.379799
FMO2-MP2: Total energy	-138572.251697

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(P:1:MET)

Summations of interaction energy for fragment #1(P: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.
-6.109	-1.679	7.92	-4.456	-7.894	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.010

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	P	3	THR	0	-0.009	-0.012	2.684	-5.842	-2.282	0.493	-1.771	-2.282	-0.006
4	P	4	ILE	0	0.010	0.010	2.184	-1.022	-1.696	7.003	-2.203	-4.127	0.006
5	P	5	ALA	0	0.036	0.017	4.413	0.279	0.546	-0.001	-0.066	-0.200	0.000
6	P	6	ALA	0	0.042	0.014	6.311	0.143	0.143	0.000	0.000	0.000	0.000
7	P	7	ARG	1	0.886	0.973	5.268	-0.086	-0.086	0.000	0.000	0.000	0.000
8	P	8	ALA	0	0.025	0.012	8.696	-0.007	-0.007	0.000	0.000	0.000	0.000
9	P	9	LEU	0	0.002	0.009	10.465	-0.018	-0.018	0.000	0.000	0.000	0.000
10	P	10	THR	0	-0.008	-0.023	11.896	-0.004	-0.004	0.000	0.000	0.000	0.000
11	P	11	VAL	0	0.019	0.009	12.691	-0.015	-0.015	0.000	0.000	0.000	0.000
12	P	12	MET	0	0.001	0.020	12.721	-0.019	-0.019	0.000	0.000	0.000	0.000
13	P	13	ARG	1	0.994	0.987	15.960	-0.130	-0.130	0.000	0.000	0.000	0.000
14	P	14	ALA	0	0.001	0.013	17.868	-0.007	-0.007	0.000	0.000	0.000	0.000
15	P	15	CYS	0	-0.061	-0.050	18.626	-0.010	-0.010	0.000	0.000	0.000	0.000
16	P	16	ALA	0	-0.002	-0.003	20.855	-0.008	-0.008	0.000	0.000	0.000	0.000
17	P	17	THR	0	-0.011	-0.001	22.615	-0.005	-0.005	0.000	0.000	0.000	0.000
18	P	18	LEU	0	-0.083	-0.033	23.714	-0.005	-0.005	0.000	0.000	0.000	0.000
19	P	19	GLN	0	-0.005	0.005	26.847	-0.004	-0.004	0.000	0.000	0.000	0.000
20	P	20	GLU	-1	-0.948	-0.972	29.788	0.033	0.033	0.000	0.000	0.000	0.000
21	P	21	ALA	0	0.008	0.006	31.112	0.002	0.002	0.000	0.000	0.000	0.000
22	P	22	ARG	1	0.959	0.952	32.724	-0.032	-0.032	0.000	0.000	0.000	0.000
23	P	23	ILE	0	-0.023	0.010	29.635	0.001	0.001	0.000	0.000	0.000	0.000
24	P	24	VAL	0	0.017	0.006	31.590	0.001	0.001	0.000	0.000	0.000	0.000
25	P	25	LEU	0	-0.026	-0.016	26.111	0.001	0.001	0.000	0.000	0.000	0.000
26	P	26	GLU	-1	-0.875	-0.928	23.951	0.096	0.096	0.000	0.000	0.000	0.000
27	P	27	ALA	0	0.010	-0.022	24.929	0.003	0.003	0.000	0.000	0.000	0.000
28	P	28	ASN	0	0.020	0.018	19.283	0.001	0.001	0.000	0.000	0.000	0.000
29	P	29	VAL	0	0.074	0.029	20.776	0.006	0.006	0.000	0.000	0.000	0.000
30	P	30	MET	0	-0.072	-0.051	21.182	-0.001	-0.001	0.000	0.000	0.000	0.000
31	P	31	GLU	-1	-0.935	-0.941	18.959	0.133	0.133	0.000	0.000	0.000	0.000
32	P	32	ILE	0	0.008	0.001	15.698	-0.001	-0.001	0.000	0.000	0.000	0.000
33	P	33	LEU	0	-0.016	-0.028	17.654	-0.001	-0.001	0.000	0.000	0.000	0.000
34	P	34	GLY	0	0.018	0.019	19.742	-0.006	-0.006	0.000	0.000	0.000	0.000
35	P	35	ILE	0	-0.029	-0.008	15.589	-0.008	-0.008	0.000	0.000	0.000	0.000
36	P	36	ALA	0	-0.009	-0.011	15.500	-0.007	-0.007	0.000	0.000	0.000	0.000
37	P	37	ILE	0	0.022	0.005	16.449	-0.004	-0.004	0.000	0.000	0.000	0.000
38	P	38	ASN	0	-0.024	0.009	19.528	-0.012	-0.012	0.000	0.000	0.000	0.000
39	P	39	ARG	1	0.919	0.941	13.295	-0.049	-0.049	0.000	0.000	0.000	0.000
40	P	40	TYR	0	0.033	0.033	15.318	-0.011	-0.011	0.000	0.000	0.000	0.000
41	P	41	ASN	0	0.024	-0.015	17.443	-0.008	-0.008	0.000	0.000	0.000	0.000
42	P	42	GLY	0	-0.018	0.009	19.958	-0.008	-0.008	0.000	0.000	0.000	0.000
43	P	43	LEU	0	-0.046	-0.024	13.909	-0.011	-0.011	0.000	0.000	0.000	0.000
44	P	44	THR	0	-0.037	-0.022	16.955	-0.007	-0.007	0.000	0.000	0.000	0.000
45	P	45	LEU	0	-0.024	-0.005	18.922	-0.005	-0.005	0.000	0.000	0.000	0.000
46	P	46	ARG	1	0.899	0.967	18.901	-0.043	-0.043	0.000	0.000	0.000	0.000
47	P	47	GLY	0	0.022	0.013	23.362	0.003	0.003	0.000	0.000	0.000	0.000
48	P	48	VAL	0	-0.023	0.000	21.011	-0.001	-0.001	0.000	0.000	0.000	0.000
49	P	49	THR	0	-0.024	-0.020	24.182	-0.001	-0.001	0.000	0.000	0.000	0.000
50	P	50	MET	0	0.060	0.010	23.432	0.002	0.002	0.000	0.000	0.000	0.000
51	P	51	ARG	1	0.886	0.961	25.441	-0.048	-0.048	0.000	0.000	0.000	0.000
52	P	52	PRO	0	-0.040	-0.021	26.252	-0.005	-0.005	0.000	0.000	0.000	0.000
53	P	53	THR	0	-0.017	-0.015	29.334	-0.001	-0.001	0.000	0.000	0.000	0.000
54	P	54	SER	0	-0.005	-0.010	32.100	-0.001	-0.001	0.000	0.000	0.000	0.000
55	P	55	LEU	0	0.053	0.018	30.926	0.000	0.000	0.000	0.000	0.000	0.000
56	P	56	ALA	0	0.048	0.034	29.333	0.002	0.002	0.000	0.000	0.000	0.000
57	P	57	GLN	0	0.062	0.034	27.709	0.003	0.003	0.000	0.000	0.000	0.000
58	P	58	ARG	1	0.898	0.945	26.253	-0.027	-0.027	0.000	0.000	0.000	0.000
59	P	59	ASN	0	0.024	0.008	25.065	0.006	0.006	0.000	0.000	0.000	0.000
60	P	60	GLU	-1	-0.861	-0.933	23.377	0.033	0.033	0.000	0.000	0.000	0.000
61	P	61	MET	0	-0.029	-0.008	21.415	0.007	0.007	0.000	0.000	0.000	0.000
62	P	62	PHE	0	0.029	0.009	20.208	0.011	0.011	0.000	0.000	0.000	0.000
63	P	63	PHE	0	0.020	-0.006	19.280	0.009	0.009	0.000	0.000	0.000	0.000
64	P	64	MET	0	-0.004	0.022	16.681	0.008	0.008	0.000	0.000	0.000	0.000
65	P	65	CYS	0	-0.020	-0.008	15.544	0.025	0.025	0.000	0.000	0.000	0.000
66	P	66	LEU	0	0.008	0.011	14.819	0.024	0.024	0.000	0.000	0.000	0.000
67	P	67	ASP	-1	-0.759	-0.905	14.133	0.097	0.097	0.000	0.000	0.000	0.000
68	P	68	MET	0	-0.094	-0.040	11.067	0.053	0.053	0.000	0.000	0.000	0.000
69	P	69	MET	0	-0.039	0.014	9.994	0.110	0.110	0.000	0.000	0.000	0.000
70	P	70	LEU	0	0.022	-0.013	10.533	0.045	0.045	0.000	0.000	0.000	0.000
71	P	71	SER	0	-0.027	-0.030	8.192	0.021	0.021	0.000	0.000	0.000	0.000
72	P	72	ALA	0	-0.052	-0.028	5.849	0.348	0.456	-0.001	-0.003	-0.104	0.000
73	P	73	ALA	0	-0.039	-0.011	5.783	0.220	0.220	0.000	0.000	0.000	0.000
74	P	74	GLY	0	-0.017	0.014	7.178	-0.048	-0.048	0.000	0.000	0.000	0.000
75	P	75	ILE	0	-0.029	-0.016	7.654	-0.250	-0.250	0.000	0.000	0.000	0.000
76	P	76	ASN	0	0.028	0.003	11.424	0.042	0.042	0.000	0.000	0.000	0.000
77	P	77	VAL	0	-0.011	-0.019	13.797	-0.025	-0.025	0.000	0.000	0.000	0.000
78	P	78	GLY	0	0.009	0.030	17.171	-0.011	-0.011	0.000	0.000	0.000	0.000
79	P	79	PRO	0	-0.003	-0.013	19.022	0.011	0.011	0.000	0.000	0.000	0.000
80	P	80	ILE	0	0.032	0.008	20.182	-0.002	-0.002	0.000	0.000	0.000	0.000
81	P	81	SER	0	-0.031	-0.043	23.570	0.004	0.004	0.000	0.000	0.000	0.000
82	P	82	PRO	0	-0.070	-0.012	25.107	-0.002	-0.002	0.000	0.000	0.000	0.000
83	P	83	ASP	-1	-0.817	-0.912	26.961	0.004	0.004	0.000	0.000	0.000	0.000
84	P	84	TYR	0	-0.052	-0.022	16.625	0.002	0.002	0.000	0.000	0.000	0.000
85	P	85	THR	0	-0.012	-0.011	20.061	-0.008	-0.008	0.000	0.000	0.000	0.000
86	P	86	GLN	0	-0.021	-0.022	12.897	-0.023	-0.023	0.000	0.000	0.000	0.000
87	P	87	HIS	0	0.019	0.027	16.043	-0.024	-0.024	0.000	0.000	0.000	0.000
88	P	88	MET	0	0.044	0.004	10.253	0.034	0.034	0.000	0.000	0.000	0.000
89	P	89	ALA	0	-0.017	-0.001	10.585	0.013	0.013	0.000	0.000	0.000	0.000
90	P	90	THR	0	0.014	0.009	11.323	0.000	0.000	0.000	0.000	0.000	0.000
91	P	91	ILE	0	0.013	0.008	4.189	-0.154	0.056	0.003	-0.032	-0.180	0.000
92	P	92	GLY	0	-0.006	-0.002	8.083	0.024	0.024	0.000	0.000	0.000	0.000
93	P	93	VAL	0	-0.027	-0.012	9.906	-0.011	-0.011	0.000	0.000	0.000	0.000
94	P	94	LEU	0	0.001	-0.010	7.014	-0.018	-0.018	0.000	0.000	0.000	0.000
95	P	95	ALA	0	-0.006	0.003	6.190	-0.022	-0.022	0.000	0.000	0.000	0.000
96	P	96	THR	0	-0.040	-0.015	7.197	-0.065	-0.065	0.000	0.000	0.000	0.000
97	P	97	PRO	0	-0.014	-0.021	9.108	0.026	0.026	0.000	0.000	0.000	0.000
98	P	98	GLU	-1	-0.905	-0.957	9.930	0.128	0.128	0.000	0.000	0.000	0.000
99	P	99	ILE	0	-0.057	-0.013	10.820	-0.005	-0.005	0.000	0.000	0.000	0.000
100	P	100	PRO	0	0.011	0.017	10.716	0.030	0.030	0.000	0.000	0.000	0.000
101	P	101	PHE	0	-0.021	-0.026	8.687	0.004	0.004	0.000	0.000	0.000	0.000
102	P	102	THR	0	0.015	0.009	12.061	0.012	0.012	0.000	0.000	0.000	0.000
103	P	103	THR	0	0.048	0.010	13.483	0.036	0.036	0.000	0.000	0.000	0.000
104	P	104	GLU	-1	-0.915	-0.960	14.984	0.184	0.184	0.000	0.000	0.000	0.000
105	P	105	ALA	0	0.039	0.023	11.868	-0.001	-0.001	0.000	0.000	0.000	0.000
106	P	106	ALA	0	-0.017	-0.006	10.413	0.007	0.007	0.000	0.000	0.000	0.000
107	P	107	ASN	0	-0.029	-0.035	11.471	0.052	0.052	0.000	0.000	0.000	0.000
108	P	108	GLU	-1	-0.913	-0.951	12.602	0.107	0.107	0.000	0.000	0.000	0.000
109	P	109	ILE	0	-0.018	-0.011	6.498	-0.048	-0.048	0.000	0.000	0.000	0.000
110	P	110	ALA	0	0.002	0.002	9.241	-0.019	-0.019	0.000	0.000	0.000	0.000
111	P	111	ARG	1	0.905	0.966	10.659	-0.153	-0.153	0.000	0.000	0.000	0.000
112	P	112	VAL	0	0.004	0.005	9.328	-0.017	-0.017	0.000	0.000	0.000	0.000
113	P	113	THR	0	0.015	-0.011	6.298	-0.206	-0.206	0.000	0.000	0.000	0.000
114	P	114	GLY	0	0.008	0.011	9.139	0.009	0.009	0.000	0.000	0.000	0.000
115	P	115	GLU	-1	-0.951	-1.002	12.153	-0.041	-0.041	0.000	0.000	0.000	0.000
116	P	116	THR	0	0.006	0.010	9.465	-0.047	-0.047	0.000	0.000	0.000	0.000
117	P	117	SER	0	-0.078	-0.029	10.606	-0.021	-0.021	0.000	0.000	0.000	0.000
118	P	118	THR	0	-0.015	0.010	12.638	-0.003	-0.003	0.000	0.000	0.000	0.000
119	P	119	TRP	0	0.014	0.010	16.271	-0.008	-0.008	0.000	0.000	0.000	0.000
120	P	120	GLY	0	0.020	-0.005	19.739	0.016	0.016	0.000	0.000	0.000	0.000
121	P	121	PRO	0	-0.042	-0.009	22.504	-0.007	-0.007	0.000	0.000	0.000	0.000
122	P	122	ALA	0	0.017	0.013	24.317	0.006	0.006	0.000	0.000	0.000	0.000
123	P	123	ARG	1	0.921	0.928	26.374	-0.021	-0.021	0.000	0.000	0.000	0.000
124	P	124	GLN	0	-0.010	0.021	25.865	-0.002	-0.002	0.000	0.000	0.000	0.000
125	P	125	PRO	0	-0.020	0.003	27.503	0.002	0.002	0.000	0.000	0.000	0.000
126	P	126	TYR	0	0.008	0.011	28.170	0.003	0.003	0.000	0.000	0.000	0.000
127	P	127	GLY	0	0.021	0.016	33.007	0.001	0.001	0.000	0.000	0.000	0.000
128	P	128	PHE	0	0.016	0.000	35.071	-0.002	-0.002	0.000	0.000	0.000	0.000
129	P	129	PHE	0	-0.066	-0.038	36.333	-0.002	-0.002	0.000	0.000	0.000	0.000
130	P	130	LEU	0	0.012	0.004	33.385	0.001	0.001	0.000	0.000	0.000	0.000
131	P	131	GLU	-1	-0.927	-0.964	32.195	-0.033	-0.033	0.000	0.000	0.000	0.000
132	P	132	THR	0	-0.088	-0.039	36.647	-0.001	-0.001	0.000	0.000	0.000	0.000
133	P	133	GLU	-1	-0.912	-0.948	40.336	-0.025	-0.025	0.000	0.000	0.000	0.000
134	P	134	GLU	-1	-0.971	-0.975	42.584	-0.016	-0.016	0.000	0.000	0.000	0.000
135	P	135	THR	0	-0.024	-0.029	44.998	0.001	0.001	0.000	0.000	0.000	0.000
136	P	136	PHE	0	0.002	0.001	47.116	0.000	0.000	0.000	0.000	0.000	0.000
137	P	137	GLN	0	0.051	0.023	50.020	0.000	0.000	0.000	0.000	0.000	0.000
138	P	138	PRO	0	0.016	0.007	49.942	0.000	0.000	0.000	0.000	0.000	0.000
139	P	139	GLY	0	0.017	-0.002	51.891	0.000	0.000	0.000	0.000	0.000	0.000
140	P	140	ARG	1	0.867	0.934	54.811	0.005	0.005	0.000	0.000	0.000	0.000
141	P	141	TRP	0	0.020	-0.006	55.755	0.000	0.000	0.000	0.000	0.000	0.000
142	P	142	PHE	0	-0.045	-0.030	54.079	-0.001	-0.001	0.000	0.000	0.000	0.000
143	P	143	MET	0	-0.051	-0.005	56.624	0.000	0.000	0.000	0.000	0.000	0.000
144	P	144	ARG	1	0.983	1.005	50.227	0.011	0.011	0.000	0.000	0.000	0.000
145	P	145	ALA	0	0.043	-0.002	56.858	0.000	0.000	0.000	0.000	0.000	0.000
146	P	146	ALA	0	-0.004	-0.002	58.634	0.000	0.000	0.000	0.000	0.000	0.000
147	P	147	GLN	0	-0.027	0.009	53.397	0.000	0.000	0.000	0.000	0.000	0.000
148	P	148	ALA	0	0.009	-0.020	58.506	0.000	0.000	0.000	0.000	0.000	0.000
149	P	149	ALA	0	0.034	-0.004	55.073	0.001	0.001	0.000	0.000	0.000	0.000
150	P	150	THR	0	-0.023	-0.018	52.993	-0.001	-0.001	0.000	0.000	0.000	0.000
151	P	151	ALA	0	-0.005	0.014	48.539	0.001	0.001	0.000	0.000	0.000	0.000
152	P	152	VAL	0	-0.027	-0.011	48.804	-0.001	-0.001	0.000	0.000	0.000	0.000
153	P	153	VAL	0	0.083	0.052	44.142	0.001	0.001	0.000	0.000	0.000	0.000
154	P	154	CYS	0	-0.092	-0.052	46.191	0.000	0.000	0.000	0.000	0.000	0.000
155	P	155	GLY	0	0.039	0.020	44.518	0.001	0.001	0.000	0.000	0.000	0.000
156	P	156	PRO	0	0.042	0.023	39.250	-0.001	-0.001	0.000	0.000	0.000	0.000
157	P	157	ASP	-1	-0.907	-0.958	39.250	-0.003	-0.003	0.000	0.000	0.000	0.000
158	P	158	MET	0	-0.061	-0.021	40.981	0.002	0.002	0.000	0.000	0.000	0.000
159	P	159	ILE	0	0.055	0.035	44.161	-0.001	-0.001	0.000	0.000	0.000	0.000
160	P	160	GLN	0	0.003	-0.014	46.812	0.002	0.002	0.000	0.000	0.000	0.000
161	P	161	VAL	0	-0.007	0.002	50.425	-0.001	-0.001	0.000	0.000	0.000	0.000
162	P	162	SER	0	0.034	0.020	52.682	0.001	0.001	0.000	0.000	0.000	0.000
163	P	163	LEU	0	-0.029	-0.017	54.955	-0.001	-0.001	0.000	0.000	0.000	0.000
164	P	164	ASN	0	0.082	0.050	58.490	0.000	0.000	0.000	0.000	0.000	0.000
165	P	165	ALA	0	-0.006	0.001	62.060	0.000	0.000	0.000	0.000	0.000	0.000
166	P	166	GLY	0	0.043	0.029	63.695	0.000	0.000	0.000	0.000	0.000	0.000
167	P	167	ALA	0	-0.065	-0.013	59.653	0.000	0.000	0.000	0.000	0.000	0.000
168	P	168	ARG	1	0.933	0.937	57.234	0.002	0.002	0.000	0.000	0.000	0.000
169	P	169	GLY	0	-0.007	-0.003	54.435	-0.001	-0.001	0.000	0.000	0.000	0.000
170	P	170	ASP	-1	-0.850	-0.911	48.977	-0.004	-0.004	0.000	0.000	0.000	0.000
171	P	171	VAL	0	-0.024	-0.019	46.943	-0.001	-0.001	0.000	0.000	0.000	0.000
172	P	172	GLN	0	0.074	0.020	43.388	0.000	0.000	0.000	0.000	0.000	0.000
173	P	173	GLN	0	0.047	0.019	42.969	-0.001	-0.001	0.000	0.000	0.000	0.000
174	P	174	ILE	0	-0.066	-0.010	43.121	-0.001	-0.001	0.000	0.000	0.000	0.000
175	P	175	PHE	0	-0.023	-0.034	39.725	0.000	0.000	0.000	0.000	0.000	0.000
176	P	176	GLN	0	0.009	-0.003	38.329	-0.002	-0.002	0.000	0.000	0.000	0.000
177	P	177	GLY	0	0.005	0.015	36.677	0.000	0.000	0.000	0.000	0.000	0.000
178	P	178	ARG	1	0.882	0.944	35.272	0.018	0.018	0.000	0.000	0.000	0.000
179	P	179	ASN	0	-0.047	-0.020	31.025	0.000	0.000	0.000	0.000	0.000	0.000
180	P	180	ASP	-1	-0.870	-0.934	28.095	-0.027	-0.027	0.000	0.000	0.000	0.000
181	P	181	PRO	0	-0.087	-0.031	29.942	0.002	0.002	0.000	0.000	0.000	0.000
182	P	182	MET	0	0.009	0.011	27.400	0.001	0.001	0.000	0.000	0.000	0.000
183	P	183	MET	0	-0.026	-0.012	32.226	0.002	0.002	0.000	0.000	0.000	0.000
184	P	184	ILE	0	0.000	-0.001	34.461	0.000	0.000	0.000	0.000	0.000	0.000
185	P	185	TYR	0	-0.009	-0.005	34.176	0.002	0.002	0.000	0.000	0.000	0.000
186	P	186	LEU	0	-0.014	-0.013	38.993	-0.001	-0.001	0.000	0.000	0.000	0.000
187	P	187	VAL	0	0.002	0.000	42.506	0.002	0.002	0.000	0.000	0.000	0.000
188	P	188	TRP	0	-0.013	0.018	45.634	-0.001	-0.001	0.000	0.000	0.000	0.000
189	P	189	ARG	1	0.867	0.927	46.007	-0.003	-0.003	0.000	0.000	0.000	0.000
190	P	190	ARG	1	0.978	0.982	51.924	-0.004	-0.004	0.000	0.000	0.000	0.000
191	P	191	ILE	0	-0.022	-0.001	52.859	0.000	0.000	0.000	0.000	0.000	0.000
192	P	192	GLU	-1	-0.925	-0.969	56.197	0.002	0.002	0.000	0.000	0.000	0.000
193	P	193	ASN	0	0.026	0.012	58.991	0.000	0.000	0.000	0.000	0.000	0.000
194	P	194	PHE	0	-0.024	-0.010	58.122	0.000	0.000	0.000	0.000	0.000	0.000
195	P	195	ALA	0	0.007	0.008	59.284	0.000	0.000	0.000	0.000	0.000	0.000
196	P	196	MET	0	0.026	0.006	60.398	0.000	0.000	0.000	0.000	0.000	0.000
197	P	197	ALA	0	0.002	-0.019	61.988	0.000	0.000	0.000	0.000	0.000	0.000
198	P	198	GLN	0	0.000	-0.001	63.001	-0.001	-0.001	0.000	0.000	0.000	0.000
199	P	199	GLY	0	-0.017	0.000	63.829	0.000	0.000	0.000	0.000	0.000	0.000
200	P	200	ASN	0	-0.011	0.003	64.893	0.000	0.000	0.000	0.000	0.000	0.000
201	P	201	SER	0	0.005	-0.007	64.175	0.000	0.000	0.000	0.000	0.000	0.000
202	P	202	GLN	0	-0.055	-0.014	63.258	0.000	0.000	0.000	0.000	0.000	0.000
203	P	203	GLN	0	0.101	0.047	63.033	0.000	0.000	0.000	0.000	0.000	0.000
204	P	204	THR	0	-0.041	-0.020	58.494	0.000	0.000	0.000	0.000	0.000	0.000
205	P	205	GLN	0	0.032	0.017	61.691	0.000	0.000	0.000	0.000	0.000	0.000
206	P	206	ALA	0	-0.041	-0.028	61.075	0.000	0.000	0.000	0.000	0.000	0.000
207	P	207	GLY	0	0.033	0.006	60.459	0.000	0.000	0.000	0.000	0.000	0.000
208	P	208	VAL	0	-0.065	-0.022	56.179	0.000	0.000	0.000	0.000	0.000	0.000
209	P	209	THR	0	-0.017	0.003	55.642	0.000	0.000	0.000	0.000	0.000	0.000
210	P	210	VAL	0	0.010	0.006	49.393	-0.001	-0.001	0.000	0.000	0.000	0.000
211	P	211	SER	0	-0.040	-0.016	50.825	0.001	0.001	0.000	0.000	0.000	0.000
212	P	212	VAL	0	0.024	0.004	44.149	-0.001	-0.001	0.000	0.000	0.000	0.000
213	P	213	GLY	0	-0.010	-0.014	46.456	0.001	0.001	0.000	0.000	0.000	0.000
214	P	214	GLY	0	-0.021	0.000	47.300	0.000	0.000	0.000	0.000	0.000	0.000
215	P	215	VAL	0	-0.019	0.000	47.888	0.000	0.000	0.000	0.000	0.000	0.000
216	P	216	ASP	-1	-0.904	-0.972	50.358	0.004	0.004	0.000	0.000	0.000	0.000
217	P	217	MET	0	0.000	0.015	46.442	0.001	0.001	0.000	0.000	0.000	0.000
218	P	218	ARG	1	0.983	0.975	50.730	-0.009	-0.009	0.000	0.000	0.000	0.000
219	P	219	ALA	0	-0.006	0.010	50.397	0.000	0.000	0.000	0.000	0.000	0.000
220	P	220	GLY	0	-0.050	-0.031	49.396	0.001	0.001	0.000	0.000	0.000	0.000
221	P	221	ARG	1	0.879	0.925	47.297	-0.009	-0.009	0.000	0.000	0.000	0.000
222	P	222	ILE	0	0.035	0.013	40.558	-0.001	-0.001	0.000	0.000	0.000	0.000
223	P	223	ILE	0	-0.045	-0.016	42.996	0.001	0.001	0.000	0.000	0.000	0.000
224	P	224	ALA	0	0.005	0.009	38.628	-0.001	-0.001	0.000	0.000	0.000	0.000
225	P	225	TRP	0	-0.013	-0.002	39.568	0.000	0.000	0.000	0.000	0.000	0.000
226	P	226	ASP	-1	-0.773	-0.915	36.995	0.001	0.001	0.000	0.000	0.000	0.000
227	P	227	GLY	0	0.009	0.015	36.827	-0.002	-0.002	0.000	0.000	0.000	0.000
228	P	228	GLN	0	-0.039	-0.016	37.438	-0.003	-0.003	0.000	0.000	0.000	0.000
229	P	229	ALA	0	-0.023	-0.006	40.487	0.000	0.000	0.000	0.000	0.000	0.000
230	P	230	ALA	0	0.016	-0.004	43.476	-0.001	-0.001	0.000	0.000	0.000	0.000
231	P	231	LEU	0	0.014	0.031	44.694	0.001	0.001	0.000	0.000	0.000	0.000
232	P	232	HIS	0	-0.001	-0.009	47.438	0.000	0.000	0.000	0.000	0.000	0.000
233	P	233	VAL	0	0.024	0.015	51.213	0.001	0.001	0.000	0.000	0.000	0.000
234	P	234	ARG	1	0.901	0.935	53.510	-0.001	-0.001	0.000	0.000	0.000	0.000
235	P	235	ASN	0	0.014	-0.014	57.274	0.001	0.001	0.000	0.000	0.000	0.000
236	P	236	PRO	0	-0.031	-0.002	60.187	0.000	0.000	0.000	0.000	0.000	0.000
237	P	237	THR	0	0.034	0.032	63.019	0.000	0.000	0.000	0.000	0.000	0.000
238	P	238	GLN	0	0.013	-0.003	64.901	0.000	0.000	0.000	0.000	0.000	0.000
239	P	239	GLN	0	-0.026	-0.032	65.638	0.000	0.000	0.000	0.000	0.000	0.000
240	P	240	ASN	0	-0.031	-0.004	62.383	0.000	0.000	0.000	0.000	0.000	0.000
241	P	241	ALA	0	0.024	0.014	59.238	0.000	0.000	0.000	0.000	0.000	0.000
242	P	242	MET	0	-0.001	0.029	55.084	-0.001	-0.001	0.000	0.000	0.000	0.000
243	P	243	VAL	0	-0.008	0.001	52.459	0.001	0.001	0.000	0.000	0.000	0.000
244	P	244	GLN	0	0.055	0.027	49.523	0.000	0.000	0.000	0.000	0.000	0.000
245	P	245	ILE	0	0.011	-0.009	44.885	0.001	0.001	0.000	0.000	0.000	0.000
246	P	246	GLN	0	0.051	0.018	41.975	0.000	0.000	0.000	0.000	0.000	0.000
247	P	247	VAL	0	-0.004	0.014	37.645	0.001	0.001	0.000	0.000	0.000	0.000
248	P	248	VAL	0	-0.047	-0.019	38.712	0.000	0.000	0.000	0.000	0.000	0.000
249	P	249	PHE	0	0.009	-0.007	33.471	0.001	0.001	0.000	0.000	0.000	0.000
250	P	250	TYR	0	0.028	0.008	31.698	0.001	0.001	0.000	0.000	0.000	0.000
251	P	251	ILE	0	-0.029	-0.008	29.564	0.001	0.001	0.000	0.000	0.000	0.000
252	P	252	SER	0	0.047	0.015	27.515	0.001	0.001	0.000	0.000	0.000	0.000
253	P	253	MET	0	0.008	-0.011	23.357	0.007	0.007	0.000	0.000	0.000	0.000
254	P	254	ASP	-1	-0.860	-0.901	22.570	-0.045	-0.045	0.000	0.000	0.000	0.000
255	P	255	LYS	1	0.898	0.943	16.816	0.054	0.054	0.000	0.000	0.000	0.000
256	P	256	THR	0	0.044	0.009	21.142	0.001	0.001	0.000	0.000	0.000	0.000
257	P	257	LEU	0	0.000	-0.019	21.160	-0.002	-0.002	0.000	0.000	0.000	0.000
258	P	258	ASN	0	-0.074	-0.031	22.155	0.008	0.008	0.000	0.000	0.000	0.000
259	P	259	GLN	0	-0.033	0.005	16.189	0.001	0.001	0.000	0.000	0.000	0.000
260	P	260	TYR	0	0.055	0.018	14.099	0.015	0.015	0.000	0.000	0.000	0.000
261	P	261	PRO	0	-0.035	-0.033	17.664	-0.006	-0.006	0.000	0.000	0.000	0.000
262	P	262	ALA	0	0.034	0.018	20.022	0.000	0.000	0.000	0.000	0.000	0.000
263	P	263	LEU	0	0.066	0.041	17.439	-0.001	-0.001	0.000	0.000	0.000	0.000
264	P	264	THR	0	0.006	-0.011	20.078	-0.001	-0.001	0.000	0.000	0.000	0.000
265	P	265	ALA	0	0.007	-0.004	23.244	-0.002	-0.002	0.000	0.000	0.000	0.000
266	P	266	GLU	-1	-0.862	-0.918	18.365	0.052	0.052	0.000	0.000	0.000	0.000
267	P	267	ILE	0	0.007	-0.003	19.649	-0.001	-0.001	0.000	0.000	0.000	0.000
268	P	268	PHE	0	-0.038	-0.020	21.140	-0.001	-0.001	0.000	0.000	0.000	0.000
269	P	269	ASN	0	0.066	0.043	20.919	-0.006	-0.006	0.000	0.000	0.000	0.000
270	P	270	VAL	0	-0.001	0.015	18.341	0.001	0.001	0.000	0.000	0.000	0.000
271	P	271	TYR	0	-0.078	-0.040	21.342	-0.001	-0.001	0.000	0.000	0.000	0.000
272	P	272	SER	0	0.007	0.020	24.250	-0.003	-0.003	0.000	0.000	0.000	0.000
273	P	273	PHE	0	0.007	-0.002	26.200	0.001	0.001	0.000	0.000	0.000	0.000
274	P	274	ARG	1	0.820	0.924	24.308	-0.033	-0.033	0.000	0.000	0.000	0.000
275	P	275	ASP	-1	-0.795	-0.908	29.046	0.017	0.017	0.000	0.000	0.000	0.000
276	P	276	HIS	0	0.040	0.003	29.088	0.001	0.001	0.000	0.000	0.000	0.000
277	P	277	THR	0	0.037	0.040	26.759	-0.003	-0.003	0.000	0.000	0.000	0.000
278	P	278	TRP	0	-0.003	0.005	19.887	0.002	0.002	0.000	0.000	0.000	0.000
279	P	279	HIS	0	0.018	0.020	24.499	0.002	0.002	0.000	0.000	0.000	0.000
280	P	280	GLY	0	0.022	0.012	25.076	-0.002	-0.002	0.000	0.000	0.000	0.000
281	P	281	LEU	0	0.031	0.017	20.262	-0.003	-0.003	0.000	0.000	0.000	0.000
282	P	282	ARG	1	0.871	0.914	20.444	-0.005	-0.005	0.000	0.000	0.000	0.000
283	P	283	THR	0	-0.079	-0.053	20.514	-0.004	-0.004	0.000	0.000	0.000	0.000
284	P	284	ALA	0	-0.026	-0.029	21.528	-0.006	-0.006	0.000	0.000	0.000	0.000
285	P	285	ILE	0	-0.004	0.003	15.649	-0.006	-0.006	0.000	0.000	0.000	0.000
286	P	286	ARG	1	0.880	0.954	17.042	-0.001	-0.001	0.000	0.000	0.000	0.000
287	P	287	ASN	0	0.009	0.030	18.581	-0.011	-0.011	0.000	0.000	0.000	0.000
288	P	288	ARG	1	0.860	0.943	15.081	0.058	0.058	0.000	0.000	0.000	0.000
289	P	289	THR	0	-0.032	-0.006	13.700	-0.012	-0.012	0.000	0.000	0.000	0.000
290	P	290	THR	0	0.012	0.004	15.652	0.006	0.006	0.000	0.000	0.000	0.000
291	P	291	LEU	0	0.014	0.004	15.327	0.006	0.006	0.000	0.000	0.000	0.000
292	P	292	PRO	0	-0.003	0.014	18.806	0.003	0.003	0.000	0.000	0.000	0.000
293	P	293	ASN	0	0.061	0.000	21.765	0.008	0.008	0.000	0.000	0.000	0.000
294	P	294	MET	0	-0.039	-0.023	22.778	0.007	0.007	0.000	0.000	0.000	0.000
295	P	295	LEU	0	-0.001	-0.006	25.066	0.003	0.003	0.000	0.000	0.000	0.000
296	P	296	PRO	0	0.010	0.002	23.851	-0.004	-0.004	0.000	0.000	0.000	0.000
297	P	297	PRO	0	-0.007	0.014	20.647	-0.001	-0.001	0.000	0.000	0.000	0.000
298	P	298	ILE	0	0.022	0.006	23.532	0.004	0.004	0.000	0.000	0.000	0.000
299	P	299	PHE	0	0.007	0.001	23.636	0.004	0.004	0.000	0.000	0.000	0.000
300	P	300	PRO	0	-0.051	-0.017	20.572	-0.003	-0.003	0.000	0.000	0.000	0.000
301	P	301	PRO	0	0.027	0.003	16.183	-0.005	-0.005	0.000	0.000	0.000	0.000
302	P	302	ASN	0	-0.027	-0.025	16.135	-0.003	-0.003	0.000	0.000	0.000	0.000
303	P	303	ASP	-1	-0.773	-0.843	11.587	-0.206	-0.206	0.000	0.000	0.000	0.000
304	P	304	ARG	1	0.955	0.963	2.542	0.547	1.506	0.423	-0.381	-1.001	-0.004
305	P	305	ASP	-1	-0.873	-0.936	6.896	-0.486	-0.486	0.000	0.000	0.000	0.000
306	P	306	SER	0	-0.045	-0.003	8.854	0.105	0.105	0.000	0.000	0.000	0.000
307	P	307	ILE	0	-0.007	-0.009	11.592	0.042	0.042	0.000	0.000	0.000	0.000
308	P	308	LEU	0	0.000	-0.007	4.966	0.024	0.024	0.000	0.000	0.000	0.000
309	P	309	THR	0	-0.005	-0.037	9.682	0.073	0.073	0.000	0.000	0.000	0.000
310	P	310	LEU	0	-0.047	-0.023	11.560	0.021	0.021	0.000	0.000	0.000	0.000
311	P	311	LEU	0	0.055	0.034	11.950	0.013	0.013	0.000	0.000	0.000	0.000
312	P	312	LEU	0	-0.024	-0.014	8.428	0.010	0.010	0.000	0.000	0.000	0.000
313	P	313	LEU	0	0.014	-0.007	12.949	0.006	0.006	0.000	0.000	0.000	0.000
314	P	314	SER	0	-0.023	-0.003	16.151	-0.004	-0.004	0.000	0.000	0.000	0.000
315	P	315	THR	0	0.032	0.009	15.656	0.002	0.002	0.000	0.000	0.000	0.000
316	P	316	LEU	0	-0.008	-0.011	16.242	-0.002	-0.002	0.000	0.000	0.000	0.000
317	P	317	ALA	0	-0.008	0.000	18.050	-0.006	-0.006	0.000	0.000	0.000	0.000
318	P	318	ASP	-1	-0.891	-0.946	20.916	0.051	0.051	0.000	0.000	0.000	0.000
319	P	319	VAL	0	-0.027	-0.026	18.500	-0.002	-0.002	0.000	0.000	0.000	0.000
320	P	320	TYR	0	-0.050	-0.044	21.857	-0.003	-0.003	0.000	0.000	0.000	0.000
321	P	321	THR	0	-0.050	-0.035	23.936	-0.006	-0.006	0.000	0.000	0.000	0.000
322	P	322	VAL	0	-0.023	-0.006	24.455	-0.004	-0.004	0.000	0.000	0.000	0.000
323	P	323	LEU	0	0.012	0.025	22.700	-0.003	-0.003	0.000	0.000	0.000	0.000
324	P	324	ARG	1	0.859	0.948	26.965	-0.033	-0.033	0.000	0.000	0.000	0.000
325	P	325	PRO	0	0.001	0.005	24.874	-0.002	-0.002	0.000	0.000	0.000	0.000
326	P	326	GLU	-1	-0.944	-0.971	27.759	0.014	0.014	0.000	0.000	0.000	0.000
327	P	327	PHE	0	-0.059	-0.037	23.815	0.001	0.001	0.000	0.000	0.000	0.000
328	P	328	ALA	0	0.025	0.031	28.991	-0.001	-0.001	0.000	0.000	0.000	0.000
329	P	329	MET	0	-0.023	0.002	24.977	0.001	0.001	0.000	0.000	0.000	0.000
330	P	330	HIS	0	0.015	-0.001	26.116	0.000	0.000	0.000	0.000	0.000	0.000
331	P	331	GLY	0	-0.012	-0.003	28.525	-0.001	-0.001	0.000	0.000	0.000	0.000
332	P	332	VAL	0	-0.039	-0.013	28.309	0.000	0.000	0.000	0.000	0.000	0.000
333	P	333	ASN	0	0.005	-0.008	31.537	0.000	0.000	0.000	0.000	0.000	0.000
334	P	334	PRO	0	-0.008	-0.001	32.706	0.000	0.000	0.000	0.000	0.000	0.000
335	P	335	MET	0	-0.028	0.001	35.108	-0.001	-0.001	0.000	0.000	0.000	0.000
336	P	336	PRO	0	0.036	0.004	37.785	0.001	0.001	0.000	0.000	0.000	0.000
337	P	337	GLY	0	0.018	0.011	39.154	0.001	0.001	0.000	0.000	0.000	0.000
338	P	338	PRO	0	-0.001	-0.015	40.087	0.000	0.000	0.000	0.000	0.000	0.000
339	P	339	LEU	0	-0.004	0.013	34.056	0.001	0.001	0.000	0.000	0.000	0.000
340	P	340	THR	0	0.043	0.014	38.258	0.000	0.000	0.000	0.000	0.000	0.000
341	P	341	ALA	0	0.023	-0.008	37.256	-0.001	-0.001	0.000	0.000	0.000	0.000
342	P	342	ALA	0	-0.012	0.002	37.885	-0.001	-0.001	0.000	0.000	0.000	0.000
343	P	343	ILE	0	0.007	0.006	36.625	-0.001	-0.001	0.000	0.000	0.000	0.000
344	P	344	ALA	0	0.039	0.024	33.354	-0.001	-0.001	0.000	0.000	0.000	0.000
345	P	345	ARG	1	0.917	0.962	33.934	0.005	0.005	0.000	0.000	0.000	0.000
346	P	346	ALA	0	-0.018	-0.021	35.575	-0.002	-0.002	0.000	0.000	0.000	0.000
347	P	347	ALA	0	0.012	0.018	32.071	-0.002	-0.002	0.000	0.000	0.000	0.000
348	P	348	TYR	0	-0.109	-0.054	27.819	0.000	0.000	0.000	0.000	0.000	0.000
349	P	349	VAL	0	0.007	0.008	30.313	-0.002	-0.002	0.000	0.000	0.000	0.000

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