FMO DATABASE

FMODB ID: 53Y5Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4818484.583375
FMO2-HF: Nuclear repulsion	4680301.469229
FMO2-HF: Total energy	-138183.114146
FMO2-MP2: Total energy	-138574.730553

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.
-8.993	-2.17	5.314	-4.022	-8.115	-0.014

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 : 0.016 / q_NPA : -0.002

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	0.006	-0.001	2.430	-5.636	-2.468	1.284	-1.932	-2.521	-0.009
4	P	4	ILE	0	0.001	0.010	2.355	-1.889	0.382	1.439	-1.065	-2.644	0.001
5	P	5	ALA	0	0.042	0.019	4.459	0.240	0.537	-0.001	-0.068	-0.229	0.000
6	P	6	ALA	0	0.036	0.017	6.489	0.000	0.000	0.000	0.000	0.000	0.000
7	P	7	ARG	1	0.824	0.921	6.167	0.230	0.230	0.000	0.000	0.000	0.000
8	P	8	ALA	0	0.021	0.013	8.605	0.002	0.002	0.000	0.000	0.000	0.000
9	P	9	LEU	0	0.004	0.012	10.408	-0.026	-0.026	0.000	0.000	0.000	0.000
10	P	10	THR	0	0.011	0.007	11.835	-0.016	-0.016	0.000	0.000	0.000	0.000
11	P	11	VAL	0	0.028	0.009	12.791	-0.014	-0.014	0.000	0.000	0.000	0.000
12	P	12	MET	0	-0.022	0.009	12.849	-0.019	-0.019	0.000	0.000	0.000	0.000
13	P	13	ARG	1	0.838	0.875	16.011	-0.196	-0.196	0.000	0.000	0.000	0.000
14	P	14	ALA	0	0.009	0.018	17.507	-0.009	-0.009	0.000	0.000	0.000	0.000
15	P	15	CYS	0	-0.031	-0.019	18.316	-0.013	-0.013	0.000	0.000	0.000	0.000
16	P	16	ALA	0	0.011	0.002	20.487	-0.007	-0.007	0.000	0.000	0.000	0.000
17	P	17	THR	0	0.001	-0.005	22.245	0.000	0.000	0.000	0.000	0.000	0.000
18	P	18	LEU	0	-0.074	-0.027	23.570	-0.005	-0.005	0.000	0.000	0.000	0.000
19	P	19	GLN	0	-0.036	-0.036	26.320	0.000	0.000	0.000	0.000	0.000	0.000
20	P	20	GLU	-1	-0.868	-0.923	29.620	0.025	0.025	0.000	0.000	0.000	0.000
21	P	21	ALA	0	0.053	0.024	31.012	0.000	0.000	0.000	0.000	0.000	0.000
22	P	22	ARG	1	0.905	0.950	32.599	-0.024	-0.024	0.000	0.000	0.000	0.000
23	P	23	ILE	0	-0.030	0.003	29.369	0.000	0.000	0.000	0.000	0.000	0.000
24	P	24	VAL	0	0.015	0.005	31.149	-0.002	-0.002	0.000	0.000	0.000	0.000
25	P	25	LEU	0	0.002	-0.002	25.475	0.002	0.002	0.000	0.000	0.000	0.000
26	P	26	GLU	-1	-0.890	-0.945	23.198	0.084	0.084	0.000	0.000	0.000	0.000
27	P	27	ALA	0	0.025	-0.004	24.493	-0.001	-0.001	0.000	0.000	0.000	0.000
28	P	28	ASN	0	0.015	0.003	18.089	0.002	0.002	0.000	0.000	0.000	0.000
29	P	29	VAL	0	0.051	0.027	19.892	-0.001	-0.001	0.000	0.000	0.000	0.000
30	P	30	MET	0	-0.056	-0.037	20.767	-0.007	-0.007	0.000	0.000	0.000	0.000
31	P	31	GLU	-1	-0.892	-0.927	18.369	0.076	0.076	0.000	0.000	0.000	0.000
32	P	32	ILE	0	-0.010	-0.008	15.206	-0.010	-0.010	0.000	0.000	0.000	0.000
33	P	33	LEU	0	-0.019	-0.019	16.886	-0.014	-0.014	0.000	0.000	0.000	0.000
34	P	34	GLY	0	-0.001	0.006	19.207	-0.011	-0.011	0.000	0.000	0.000	0.000
35	P	35	ILE	0	-0.030	-0.014	15.260	-0.013	-0.013	0.000	0.000	0.000	0.000
36	P	36	ALA	0	0.008	0.000	14.718	-0.019	-0.019	0.000	0.000	0.000	0.000
37	P	37	ILE	0	-0.001	-0.003	15.771	-0.016	-0.016	0.000	0.000	0.000	0.000
38	P	38	ASN	0	-0.022	0.005	18.986	-0.014	-0.014	0.000	0.000	0.000	0.000
39	P	39	ARG	1	0.906	0.930	12.480	0.152	0.152	0.000	0.000	0.000	0.000
40	P	40	TYR	0	0.010	-0.013	15.013	-0.019	-0.019	0.000	0.000	0.000	0.000
41	P	41	ASN	0	0.002	-0.021	16.962	-0.012	-0.012	0.000	0.000	0.000	0.000
42	P	42	GLY	0	-0.007	0.000	19.911	-0.003	-0.003	0.000	0.000	0.000	0.000
43	P	43	LEU	0	-0.058	-0.027	14.383	-0.014	-0.014	0.000	0.000	0.000	0.000
44	P	44	THR	0	-0.031	-0.019	16.647	-0.027	-0.027	0.000	0.000	0.000	0.000
45	P	45	LEU	0	-0.036	-0.002	18.548	0.006	0.006	0.000	0.000	0.000	0.000
46	P	46	ARG	1	0.806	0.893	18.058	0.051	0.051	0.000	0.000	0.000	0.000
47	P	47	GLY	0	0.009	0.009	23.045	0.001	0.001	0.000	0.000	0.000	0.000
48	P	48	VAL	0	-0.019	-0.013	20.172	0.007	0.007	0.000	0.000	0.000	0.000
49	P	49	THR	0	-0.019	0.003	23.536	-0.002	-0.002	0.000	0.000	0.000	0.000
50	P	50	MET	0	0.022	0.003	23.421	0.003	0.003	0.000	0.000	0.000	0.000
51	P	51	ARG	1	0.856	0.913	24.738	-0.022	-0.022	0.000	0.000	0.000	0.000
52	P	52	PRO	0	-0.020	-0.013	25.910	-0.004	-0.004	0.000	0.000	0.000	0.000
53	P	53	THR	0	-0.043	-0.023	28.779	0.002	0.002	0.000	0.000	0.000	0.000
54	P	54	SER	0	-0.008	-0.012	32.155	0.000	0.000	0.000	0.000	0.000	0.000
55	P	55	LEU	0	0.016	0.015	30.061	0.002	0.002	0.000	0.000	0.000	0.000
56	P	56	ALA	0	0.036	0.025	29.172	0.001	0.001	0.000	0.000	0.000	0.000
57	P	57	GLN	0	0.075	0.037	27.186	0.001	0.001	0.000	0.000	0.000	0.000
58	P	58	ARG	1	0.810	0.899	25.784	-0.016	-0.016	0.000	0.000	0.000	0.000
59	P	59	ASN	0	0.045	0.004	24.998	0.009	0.009	0.000	0.000	0.000	0.000
60	P	60	GLU	-1	-0.771	-0.867	22.390	-0.025	-0.025	0.000	0.000	0.000	0.000
61	P	61	MET	0	-0.013	0.004	21.202	0.001	0.001	0.000	0.000	0.000	0.000
62	P	62	PHE	0	0.034	0.014	20.108	0.008	0.008	0.000	0.000	0.000	0.000
63	P	63	PHE	0	0.008	-0.010	19.253	0.009	0.009	0.000	0.000	0.000	0.000
64	P	64	MET	0	-0.011	0.016	16.429	-0.006	-0.006	0.000	0.000	0.000	0.000
65	P	65	CYS	0	-0.048	-0.026	15.536	0.010	0.010	0.000	0.000	0.000	0.000
66	P	66	LEU	0	0.016	0.015	14.658	0.036	0.036	0.000	0.000	0.000	0.000
67	P	67	ASP	-1	-0.693	-0.819	13.686	-0.027	-0.027	0.000	0.000	0.000	0.000
68	P	68	MET	0	-0.073	-0.020	11.124	0.001	0.001	0.000	0.000	0.000	0.000
69	P	69	MET	0	-0.020	0.006	9.869	0.087	0.087	0.000	0.000	0.000	0.000
70	P	70	LEU	0	0.024	-0.007	9.772	0.135	0.135	0.000	0.000	0.000	0.000
71	P	71	SER	0	-0.044	-0.036	7.519	-0.020	-0.020	0.000	0.000	0.000	0.000
72	P	72	ALA	0	-0.033	-0.022	5.357	-0.104	0.007	-0.001	-0.005	-0.105	0.000
73	P	73	ALA	0	-0.044	-0.009	5.110	0.816	1.030	0.000	-0.025	-0.189	0.000
74	P	74	GLY	0	-0.010	0.009	5.907	-0.052	-0.052	0.000	0.000	0.000	0.000
75	P	75	ILE	0	-0.028	-0.007	6.411	-0.206	-0.206	0.000	0.000	0.000	0.000
76	P	76	ASN	0	0.020	0.004	10.242	-0.014	-0.014	0.000	0.000	0.000	0.000
77	P	77	VAL	0	0.017	-0.001	12.779	0.007	0.007	0.000	0.000	0.000	0.000
78	P	78	GLY	0	0.018	0.028	16.241	-0.001	-0.001	0.000	0.000	0.000	0.000
79	P	79	PRO	0	-0.004	-0.010	18.292	0.010	0.010	0.000	0.000	0.000	0.000
80	P	80	ILE	0	0.033	0.006	19.470	0.005	0.005	0.000	0.000	0.000	0.000
81	P	81	SER	0	-0.040	-0.039	22.583	0.007	0.007	0.000	0.000	0.000	0.000
82	P	82	PRO	0	-0.057	-0.014	24.653	-0.007	-0.007	0.000	0.000	0.000	0.000
83	P	83	ASP	-1	-0.793	-0.892	26.114	-0.017	-0.017	0.000	0.000	0.000	0.000
84	P	84	TYR	0	-0.052	-0.057	15.956	0.004	0.004	0.000	0.000	0.000	0.000
85	P	85	THR	0	-0.033	-0.030	19.335	-0.005	-0.005	0.000	0.000	0.000	0.000
86	P	86	GLN	0	0.013	0.008	11.413	0.002	0.002	0.000	0.000	0.000	0.000
87	P	87	HIS	0	0.000	0.010	15.312	-0.028	-0.028	0.000	0.000	0.000	0.000
88	P	88	MET	0	0.010	-0.004	9.852	0.014	0.014	0.000	0.000	0.000	0.000
89	P	89	ALA	0	0.013	0.010	10.106	-0.067	-0.067	0.000	0.000	0.000	0.000
90	P	90	THR	0	0.007	-0.011	11.381	-0.018	-0.018	0.000	0.000	0.000	0.000
91	P	91	ILE	0	0.008	0.006	3.692	-0.102	0.072	0.002	-0.023	-0.153	0.000
92	P	92	GLY	0	-0.006	-0.003	7.733	-0.085	-0.085	0.000	0.000	0.000	0.000
93	P	93	VAL	0	-0.017	0.005	10.126	0.025	0.025	0.000	0.000	0.000	0.000
94	P	94	LEU	0	0.020	0.020	6.872	0.019	0.019	0.000	0.000	0.000	0.000
95	P	95	ALA	0	-0.011	0.004	5.722	-0.127	-0.127	0.000	0.000	0.000	0.000
96	P	96	THR	0	-0.052	-0.033	6.806	0.038	0.038	0.000	0.000	0.000	0.000
97	P	97	PRO	0	-0.031	-0.008	8.753	0.025	0.025	0.000	0.000	0.000	0.000
98	P	98	GLU	-1	-0.864	-0.948	9.703	-0.016	-0.016	0.000	0.000	0.000	0.000
99	P	99	ILE	0	-0.031	-0.001	10.401	0.021	0.021	0.000	0.000	0.000	0.000
100	P	100	PRO	0	0.032	0.028	10.412	0.010	0.010	0.000	0.000	0.000	0.000
101	P	101	PHE	0	-0.036	-0.040	7.748	-0.011	-0.011	0.000	0.000	0.000	0.000
102	P	102	THR	0	0.012	0.000	11.760	0.022	0.022	0.000	0.000	0.000	0.000
103	P	103	THR	0	0.033	-0.003	13.015	0.039	0.039	0.000	0.000	0.000	0.000
104	P	104	GLU	-1	-0.895	-0.926	14.695	0.217	0.217	0.000	0.000	0.000	0.000
105	P	105	ALA	0	0.048	0.016	11.487	0.019	0.019	0.000	0.000	0.000	0.000
106	P	106	ALA	0	-0.010	-0.006	9.970	0.036	0.036	0.000	0.000	0.000	0.000
107	P	107	ASN	0	-0.011	-0.017	11.040	0.085	0.085	0.000	0.000	0.000	0.000
108	P	108	GLU	-1	-0.829	-0.871	13.041	0.204	0.204	0.000	0.000	0.000	0.000
109	P	109	ILE	0	0.017	0.001	6.161	-0.006	-0.006	0.000	0.000	0.000	0.000
110	P	110	ALA	0	0.008	0.008	8.688	-0.001	-0.001	0.000	0.000	0.000	0.000
111	P	111	ARG	1	0.892	0.960	10.109	-0.237	-0.237	0.000	0.000	0.000	0.000
112	P	112	VAL	0	0.011	0.005	8.968	-0.026	-0.026	0.000	0.000	0.000	0.000
113	P	113	THR	0	-0.007	-0.048	5.725	-0.096	-0.096	0.000	0.000	0.000	0.000
114	P	114	GLY	0	-0.006	0.014	8.568	-0.023	-0.023	0.000	0.000	0.000	0.000
115	P	115	GLU	-1	-0.894	-0.969	11.983	0.130	0.130	0.000	0.000	0.000	0.000
116	P	116	THR	0	-0.039	-0.019	9.233	-0.033	-0.033	0.000	0.000	0.000	0.000
117	P	117	SER	0	-0.066	-0.045	10.521	-0.028	-0.028	0.000	0.000	0.000	0.000
118	P	118	THR	0	-0.009	0.007	12.426	-0.018	-0.018	0.000	0.000	0.000	0.000
119	P	119	TRP	0	0.020	0.008	16.179	-0.003	-0.003	0.000	0.000	0.000	0.000
120	P	120	GLY	0	0.012	-0.002	19.566	0.009	0.009	0.000	0.000	0.000	0.000
121	P	121	PRO	0	-0.028	-0.009	22.520	-0.004	-0.004	0.000	0.000	0.000	0.000
122	P	122	ALA	0	0.004	0.007	23.549	0.005	0.005	0.000	0.000	0.000	0.000
123	P	123	ARG	1	0.855	0.906	25.681	-0.061	-0.061	0.000	0.000	0.000	0.000
124	P	124	GLN	0	0.021	0.015	25.143	-0.003	-0.003	0.000	0.000	0.000	0.000
125	P	125	PRO	0	-0.027	0.005	27.018	0.000	0.000	0.000	0.000	0.000	0.000
126	P	126	TYR	0	-0.027	-0.011	28.105	-0.001	-0.001	0.000	0.000	0.000	0.000
127	P	127	GLY	0	0.012	0.010	32.616	0.001	0.001	0.000	0.000	0.000	0.000
128	P	128	PHE	0	0.013	0.000	34.355	-0.001	-0.001	0.000	0.000	0.000	0.000
129	P	129	PHE	0	-0.042	-0.030	35.878	-0.001	-0.001	0.000	0.000	0.000	0.000
130	P	130	LEU	0	-0.023	-0.006	32.813	-0.001	-0.001	0.000	0.000	0.000	0.000
131	P	131	GLU	-1	-0.919	-0.944	32.201	0.015	0.015	0.000	0.000	0.000	0.000
132	P	132	THR	0	-0.055	-0.037	36.702	-0.001	-0.001	0.000	0.000	0.000	0.000
133	P	133	GLU	-1	-0.925	-0.953	40.352	0.003	0.003	0.000	0.000	0.000	0.000
134	P	134	GLU	-1	-0.969	-0.972	42.684	0.006	0.006	0.000	0.000	0.000	0.000
135	P	135	THR	0	-0.027	-0.027	44.464	0.001	0.001	0.000	0.000	0.000	0.000
136	P	136	PHE	0	0.009	0.006	46.811	-0.001	-0.001	0.000	0.000	0.000	0.000
137	P	137	GLN	0	0.032	0.017	49.860	0.000	0.000	0.000	0.000	0.000	0.000
138	P	138	PRO	0	0.035	0.024	49.598	0.000	0.000	0.000	0.000	0.000	0.000
139	P	139	GLY	0	0.004	0.000	51.589	0.000	0.000	0.000	0.000	0.000	0.000
140	P	140	ARG	1	0.839	0.916	54.578	-0.010	-0.010	0.000	0.000	0.000	0.000
141	P	141	TRP	0	0.017	-0.010	55.522	0.000	0.000	0.000	0.000	0.000	0.000
142	P	142	PHE	0	-0.019	-0.016	52.918	-0.001	-0.001	0.000	0.000	0.000	0.000
143	P	143	MET	0	-0.029	0.034	55.959	0.001	0.001	0.000	0.000	0.000	0.000
144	P	144	ARG	1	0.944	0.979	50.641	-0.007	-0.007	0.000	0.000	0.000	0.000
145	P	145	ALA	0	0.048	0.007	56.902	0.000	0.000	0.000	0.000	0.000	0.000
146	P	146	ALA	0	0.000	-0.008	58.407	0.000	0.000	0.000	0.000	0.000	0.000
147	P	147	GLN	0	-0.015	0.014	52.754	0.000	0.000	0.000	0.000	0.000	0.000
148	P	148	ALA	0	0.023	0.005	58.074	0.000	0.000	0.000	0.000	0.000	0.000
149	P	149	ALA	0	0.022	-0.008	55.053	0.000	0.000	0.000	0.000	0.000	0.000
150	P	150	THR	0	-0.014	-0.027	52.941	-0.001	-0.001	0.000	0.000	0.000	0.000
151	P	151	ALA	0	-0.001	0.017	48.363	0.000	0.000	0.000	0.000	0.000	0.000
152	P	152	VAL	0	-0.027	-0.014	48.318	-0.001	-0.001	0.000	0.000	0.000	0.000
153	P	153	VAL	0	0.073	0.037	43.064	0.001	0.001	0.000	0.000	0.000	0.000
154	P	154	CYS	0	-0.085	-0.041	45.795	-0.001	-0.001	0.000	0.000	0.000	0.000
155	P	155	GLY	0	0.032	0.017	44.001	0.000	0.000	0.000	0.000	0.000	0.000
156	P	156	PRO	0	0.062	0.029	38.537	0.000	0.000	0.000	0.000	0.000	0.000
157	P	157	ASP	-1	-0.850	-0.910	38.574	0.026	0.026	0.000	0.000	0.000	0.000
158	P	158	MET	0	-0.064	-0.010	40.299	0.001	0.001	0.000	0.000	0.000	0.000
159	P	159	ILE	0	0.056	0.030	43.562	-0.001	-0.001	0.000	0.000	0.000	0.000
160	P	160	GLN	0	0.001	-0.018	46.243	0.001	0.001	0.000	0.000	0.000	0.000
161	P	161	VAL	0	0.001	-0.008	49.888	-0.001	-0.001	0.000	0.000	0.000	0.000
162	P	162	SER	0	0.021	0.006	52.304	0.000	0.000	0.000	0.000	0.000	0.000
163	P	163	LEU	0	-0.035	-0.019	54.873	0.000	0.000	0.000	0.000	0.000	0.000
164	P	164	ASN	0	0.075	0.027	58.289	0.000	0.000	0.000	0.000	0.000	0.000
165	P	165	ALA	0	0.021	0.022	61.762	0.001	0.001	0.000	0.000	0.000	0.000
166	P	166	GLY	0	-0.002	0.009	63.764	0.000	0.000	0.000	0.000	0.000	0.000
167	P	167	ALA	0	-0.051	-0.006	59.228	0.000	0.000	0.000	0.000	0.000	0.000
168	P	168	ARG	1	0.945	0.948	56.625	-0.011	-0.011	0.000	0.000	0.000	0.000
169	P	169	GLY	0	-0.009	0.000	53.951	-0.001	-0.001	0.000	0.000	0.000	0.000
170	P	170	ASP	-1	-0.794	-0.857	48.758	0.015	0.015	0.000	0.000	0.000	0.000
171	P	171	VAL	0	-0.005	0.003	46.167	-0.001	-0.001	0.000	0.000	0.000	0.000
172	P	172	GLN	0	0.056	0.021	42.752	0.001	0.001	0.000	0.000	0.000	0.000
173	P	173	GLN	0	0.030	-0.005	42.337	0.001	0.001	0.000	0.000	0.000	0.000
174	P	174	ILE	0	-0.071	-0.020	43.075	-0.001	-0.001	0.000	0.000	0.000	0.000
175	P	175	PHE	0	-0.016	-0.030	39.116	0.000	0.000	0.000	0.000	0.000	0.000
176	P	176	GLN	0	0.008	-0.015	38.034	-0.001	-0.001	0.000	0.000	0.000	0.000
177	P	177	GLY	0	0.000	0.003	36.391	-0.001	-0.001	0.000	0.000	0.000	0.000
178	P	178	ARG	1	0.868	0.938	34.896	-0.015	-0.015	0.000	0.000	0.000	0.000
179	P	179	ASN	0	-0.038	-0.026	30.847	0.002	0.002	0.000	0.000	0.000	0.000
180	P	180	ASP	-1	-0.862	-0.927	27.505	0.026	0.026	0.000	0.000	0.000	0.000
181	P	181	PRO	0	-0.071	-0.033	29.494	0.005	0.005	0.000	0.000	0.000	0.000
182	P	182	MET	0	0.015	0.015	26.608	0.000	0.000	0.000	0.000	0.000	0.000
183	P	183	MET	0	-0.057	-0.018	31.424	-0.001	-0.001	0.000	0.000	0.000	0.000
184	P	184	ILE	0	-0.001	0.003	33.731	0.001	0.001	0.000	0.000	0.000	0.000
185	P	185	TYR	0	-0.011	-0.009	33.833	0.000	0.000	0.000	0.000	0.000	0.000
186	P	186	LEU	0	0.031	0.016	38.469	-0.001	-0.001	0.000	0.000	0.000	0.000
187	P	187	VAL	0	-0.014	-0.009	41.949	0.001	0.001	0.000	0.000	0.000	0.000
188	P	188	TRP	0	-0.022	0.002	45.022	-0.001	-0.001	0.000	0.000	0.000	0.000
189	P	189	ARG	1	0.847	0.900	45.716	-0.023	-0.023	0.000	0.000	0.000	0.000
190	P	190	ARG	1	0.822	0.874	51.694	-0.017	-0.017	0.000	0.000	0.000	0.000
191	P	191	ILE	0	-0.013	-0.006	52.882	0.001	0.001	0.000	0.000	0.000	0.000
192	P	192	GLU	-1	-0.797	-0.864	56.091	0.015	0.015	0.000	0.000	0.000	0.000
193	P	193	ASN	0	0.015	0.005	58.766	-0.001	-0.001	0.000	0.000	0.000	0.000
194	P	194	PHE	0	-0.033	-0.009	57.963	0.000	0.000	0.000	0.000	0.000	0.000
195	P	195	ALA	0	0.028	0.013	58.984	0.000	0.000	0.000	0.000	0.000	0.000
196	P	196	MET	0	0.026	0.007	60.080	0.000	0.000	0.000	0.000	0.000	0.000
197	P	197	ALA	0	0.016	0.001	61.763	0.000	0.000	0.000	0.000	0.000	0.000
198	P	198	GLN	0	0.003	0.002	62.763	0.000	0.000	0.000	0.000	0.000	0.000
199	P	199	GLY	0	-0.013	0.000	63.112	0.000	0.000	0.000	0.000	0.000	0.000
200	P	200	ASN	0	-0.033	-0.009	64.160	0.000	0.000	0.000	0.000	0.000	0.000
201	P	201	SER	0	0.042	0.014	63.717	0.000	0.000	0.000	0.000	0.000	0.000
202	P	202	GLN	0	-0.026	0.002	62.817	-0.001	-0.001	0.000	0.000	0.000	0.000
203	P	203	GLN	0	0.019	0.006	62.375	0.000	0.000	0.000	0.000	0.000	0.000
204	P	204	THR	0	-0.022	-0.003	57.567	0.000	0.000	0.000	0.000	0.000	0.000
205	P	205	GLN	0	0.039	0.024	60.699	0.001	0.001	0.000	0.000	0.000	0.000
206	P	206	ALA	0	-0.016	-0.014	60.690	0.000	0.000	0.000	0.000	0.000	0.000
207	P	207	GLY	0	0.021	0.003	60.218	0.000	0.000	0.000	0.000	0.000	0.000
208	P	208	VAL	0	-0.056	-0.018	55.767	0.000	0.000	0.000	0.000	0.000	0.000
209	P	209	THR	0	-0.095	-0.064	55.088	0.000	0.000	0.000	0.000	0.000	0.000
210	P	210	VAL	0	0.021	0.001	48.945	-0.001	-0.001	0.000	0.000	0.000	0.000
211	P	211	SER	0	-0.049	-0.017	50.330	0.001	0.001	0.000	0.000	0.000	0.000
212	P	212	VAL	0	0.038	0.004	43.806	0.000	0.000	0.000	0.000	0.000	0.000
213	P	213	GLY	0	-0.008	-0.004	46.106	0.001	0.001	0.000	0.000	0.000	0.000
214	P	214	GLY	0	-0.021	-0.005	46.849	0.000	0.000	0.000	0.000	0.000	0.000
215	P	215	VAL	0	-0.025	0.002	47.813	-0.001	-0.001	0.000	0.000	0.000	0.000
216	P	216	ASP	-1	-0.843	-0.918	50.059	0.019	0.019	0.000	0.000	0.000	0.000
217	P	217	MET	0	0.009	0.011	46.037	0.001	0.001	0.000	0.000	0.000	0.000
218	P	218	ARG	1	0.959	0.971	50.406	-0.024	-0.024	0.000	0.000	0.000	0.000
219	P	219	ALA	0	0.042	0.038	49.865	0.001	0.001	0.000	0.000	0.000	0.000
220	P	220	GLY	0	-0.035	-0.020	49.372	0.000	0.000	0.000	0.000	0.000	0.000
221	P	221	ARG	1	0.865	0.917	46.864	-0.027	-0.027	0.000	0.000	0.000	0.000
222	P	222	ILE	0	0.025	0.015	40.093	-0.001	-0.001	0.000	0.000	0.000	0.000
223	P	223	ILE	0	-0.031	-0.013	42.715	0.000	0.000	0.000	0.000	0.000	0.000
224	P	224	ALA	0	-0.016	0.001	38.103	0.000	0.000	0.000	0.000	0.000	0.000
225	P	225	TRP	0	-0.028	-0.013	38.888	-0.001	-0.001	0.000	0.000	0.000	0.000
226	P	226	ASP	-1	-0.753	-0.889	36.563	0.028	0.028	0.000	0.000	0.000	0.000
227	P	227	GLY	0	0.030	0.017	36.480	0.000	0.000	0.000	0.000	0.000	0.000
228	P	228	GLN	0	-0.039	-0.017	37.316	-0.003	-0.003	0.000	0.000	0.000	0.000
229	P	229	ALA	0	-0.045	-0.023	40.170	-0.002	-0.002	0.000	0.000	0.000	0.000
230	P	230	ALA	0	-0.006	-0.002	43.193	0.000	0.000	0.000	0.000	0.000	0.000
231	P	231	LEU	0	0.018	0.019	43.884	0.001	0.001	0.000	0.000	0.000	0.000
232	P	232	HIS	0	-0.014	-0.022	46.832	-0.001	-0.001	0.000	0.000	0.000	0.000
233	P	233	VAL	0	0.030	0.020	50.566	0.001	0.001	0.000	0.000	0.000	0.000
234	P	234	ARG	1	0.879	0.922	52.964	-0.016	-0.016	0.000	0.000	0.000	0.000
235	P	235	ASN	0	0.023	-0.017	56.756	0.001	0.001	0.000	0.000	0.000	0.000
236	P	236	PRO	0	-0.038	0.003	59.718	-0.001	-0.001	0.000	0.000	0.000	0.000
237	P	237	THR	0	0.025	0.013	62.706	0.000	0.000	0.000	0.000	0.000	0.000
238	P	238	GLN	0	0.011	-0.004	64.771	0.000	0.000	0.000	0.000	0.000	0.000
239	P	239	GLN	0	-0.023	-0.028	65.367	0.000	0.000	0.000	0.000	0.000	0.000
240	P	240	ASN	0	0.012	0.006	62.332	0.000	0.000	0.000	0.000	0.000	0.000
241	P	241	ALA	0	0.007	0.005	58.851	0.000	0.000	0.000	0.000	0.000	0.000
242	P	242	MET	0	0.007	0.019	54.305	0.000	0.000	0.000	0.000	0.000	0.000
243	P	243	VAL	0	-0.002	0.006	51.650	0.001	0.001	0.000	0.000	0.000	0.000
244	P	244	GLN	0	0.024	0.016	49.254	0.000	0.000	0.000	0.000	0.000	0.000
245	P	245	ILE	0	0.005	-0.019	44.473	0.001	0.001	0.000	0.000	0.000	0.000
246	P	246	GLN	0	0.030	0.016	42.149	-0.001	-0.001	0.000	0.000	0.000	0.000
247	P	247	VAL	0	-0.006	-0.004	36.979	0.001	0.001	0.000	0.000	0.000	0.000
248	P	248	VAL	0	-0.038	-0.015	38.613	0.001	0.001	0.000	0.000	0.000	0.000
249	P	249	PHE	0	0.016	-0.002	33.021	0.002	0.002	0.000	0.000	0.000	0.000
250	P	250	TYR	0	0.014	0.004	30.269	-0.002	-0.002	0.000	0.000	0.000	0.000
251	P	251	ILE	0	-0.033	-0.011	28.992	0.004	0.004	0.000	0.000	0.000	0.000
252	P	252	SER	0	0.006	-0.030	27.420	-0.002	-0.002	0.000	0.000	0.000	0.000
253	P	253	MET	0	0.048	0.011	22.955	0.008	0.008	0.000	0.000	0.000	0.000
254	P	254	ASP	-1	-0.858	-0.876	22.148	0.040	0.040	0.000	0.000	0.000	0.000
255	P	255	LYS	1	0.841	0.923	15.264	-0.100	-0.100	0.000	0.000	0.000	0.000
256	P	256	THR	0	0.020	-0.001	20.691	-0.004	-0.004	0.000	0.000	0.000	0.000
257	P	257	LEU	0	-0.015	-0.021	20.617	0.009	0.009	0.000	0.000	0.000	0.000
258	P	258	ASN	0	-0.050	-0.024	21.738	0.006	0.006	0.000	0.000	0.000	0.000
259	P	259	GLN	0	-0.041	-0.013	16.540	-0.001	-0.001	0.000	0.000	0.000	0.000
260	P	260	TYR	0	0.043	0.018	13.357	0.020	0.020	0.000	0.000	0.000	0.000
261	P	261	PRO	0	-0.027	-0.020	17.021	-0.015	-0.015	0.000	0.000	0.000	0.000
262	P	262	ALA	0	0.035	0.005	19.497	0.005	0.005	0.000	0.000	0.000	0.000
263	P	263	LEU	0	0.062	0.041	16.809	-0.005	-0.005	0.000	0.000	0.000	0.000
264	P	264	THR	0	0.012	-0.003	20.004	0.001	0.001	0.000	0.000	0.000	0.000
265	P	265	ALA	0	-0.003	0.008	23.189	-0.006	-0.006	0.000	0.000	0.000	0.000
266	P	266	GLU	-1	-0.829	-0.881	18.134	0.136	0.136	0.000	0.000	0.000	0.000
267	P	267	ILE	0	-0.004	-0.006	19.507	-0.002	-0.002	0.000	0.000	0.000	0.000
268	P	268	PHE	0	-0.023	-0.011	21.258	-0.007	-0.007	0.000	0.000	0.000	0.000
269	P	269	ASN	0	0.023	0.020	21.311	-0.018	-0.018	0.000	0.000	0.000	0.000
270	P	270	VAL	0	-0.011	0.006	18.201	-0.007	-0.007	0.000	0.000	0.000	0.000
271	P	271	TYR	0	-0.035	-0.033	21.515	-0.004	-0.004	0.000	0.000	0.000	0.000
272	P	272	SER	0	-0.009	0.008	24.323	-0.011	-0.011	0.000	0.000	0.000	0.000
273	P	273	PHE	0	-0.013	0.001	26.101	0.001	0.001	0.000	0.000	0.000	0.000
274	P	274	ARG	1	0.815	0.897	24.275	-0.073	-0.073	0.000	0.000	0.000	0.000
275	P	275	ASP	-1	-0.754	-0.846	28.641	0.025	0.025	0.000	0.000	0.000	0.000
276	P	276	HIS	0	0.029	0.000	28.680	0.003	0.003	0.000	0.000	0.000	0.000
277	P	277	THR	0	0.020	0.013	26.467	-0.003	-0.003	0.000	0.000	0.000	0.000
278	P	278	TRP	0	-0.032	0.008	19.248	0.001	0.001	0.000	0.000	0.000	0.000
279	P	279	HIS	0	0.014	0.008	23.932	0.009	0.009	0.000	0.000	0.000	0.000
280	P	280	GLY	0	0.017	0.023	25.116	0.001	0.001	0.000	0.000	0.000	0.000
281	P	281	LEU	0	0.022	0.009	19.274	-0.001	-0.001	0.000	0.000	0.000	0.000
282	P	282	ARG	1	0.829	0.891	19.767	-0.049	-0.049	0.000	0.000	0.000	0.000
283	P	283	THR	0	-0.047	-0.044	19.964	0.009	0.009	0.000	0.000	0.000	0.000
284	P	284	ALA	0	-0.030	-0.018	20.850	-0.002	-0.002	0.000	0.000	0.000	0.000
285	P	285	ILE	0	0.018	0.006	14.709	-0.008	-0.008	0.000	0.000	0.000	0.000
286	P	286	ARG	1	0.895	0.964	16.311	-0.089	-0.089	0.000	0.000	0.000	0.000
287	P	287	ASN	0	0.015	0.026	18.041	-0.001	-0.001	0.000	0.000	0.000	0.000
288	P	288	ARG	1	0.797	0.904	14.575	0.030	0.030	0.000	0.000	0.000	0.000
289	P	289	THR	0	-0.023	-0.012	13.488	0.008	0.008	0.000	0.000	0.000	0.000
290	P	290	THR	0	0.041	0.014	15.390	-0.014	-0.014	0.000	0.000	0.000	0.000
291	P	291	LEU	0	-0.002	0.007	15.831	-0.002	-0.002	0.000	0.000	0.000	0.000
292	P	292	PRO	0	-0.005	0.016	18.970	-0.007	-0.007	0.000	0.000	0.000	0.000
293	P	293	ASN	0	0.019	-0.010	21.335	0.012	0.012	0.000	0.000	0.000	0.000
294	P	294	MET	0	-0.017	0.003	22.397	0.008	0.008	0.000	0.000	0.000	0.000
295	P	295	LEU	0	0.000	-0.007	25.237	-0.001	-0.001	0.000	0.000	0.000	0.000
296	P	296	PRO	0	0.022	-0.005	24.146	0.002	0.002	0.000	0.000	0.000	0.000
297	P	297	PRO	0	-0.020	0.004	20.676	-0.007	-0.007	0.000	0.000	0.000	0.000
298	P	298	ILE	0	0.012	0.003	23.723	0.003	0.003	0.000	0.000	0.000	0.000
299	P	299	PHE	0	0.043	0.019	23.816	0.000	0.000	0.000	0.000	0.000	0.000
300	P	300	PRO	0	-0.039	-0.004	19.822	0.001	0.001	0.000	0.000	0.000	0.000
301	P	301	PRO	0	0.040	0.009	15.804	-0.006	-0.006	0.000	0.000	0.000	0.000
302	P	302	ASN	0	-0.002	-0.001	15.656	-0.002	-0.002	0.000	0.000	0.000	0.000
303	P	303	ASP	-1	-0.775	-0.828	11.550	0.126	0.126	0.000	0.000	0.000	0.000
304	P	304	ARG	1	0.890	0.907	2.543	-2.988	-2.400	2.591	-0.904	-2.274	-0.006
305	P	305	ASP	-1	-0.822	-0.902	6.309	0.802	0.802	0.000	0.000	0.000	0.000
306	P	306	SER	0	-0.033	-0.034	8.796	0.025	0.025	0.000	0.000	0.000	0.000
307	P	307	ILE	0	-0.033	-0.012	11.662	0.001	0.001	0.000	0.000	0.000	0.000
308	P	308	LEU	0	0.010	0.004	5.454	-0.005	-0.005	0.000	0.000	0.000	0.000
309	P	309	THR	0	0.005	-0.020	9.836	-0.006	-0.006	0.000	0.000	0.000	0.000
310	P	310	LEU	0	-0.054	-0.022	11.679	-0.050	-0.050	0.000	0.000	0.000	0.000
311	P	311	LEU	0	0.048	0.030	12.133	-0.025	-0.025	0.000	0.000	0.000	0.000
312	P	312	LEU	0	-0.014	-0.007	8.980	-0.032	-0.032	0.000	0.000	0.000	0.000
313	P	313	LEU	0	-0.009	-0.012	13.136	-0.042	-0.042	0.000	0.000	0.000	0.000
314	P	314	SER	0	-0.038	-0.042	16.095	-0.031	-0.031	0.000	0.000	0.000	0.000
315	P	315	THR	0	0.018	-0.005	15.695	-0.016	-0.016	0.000	0.000	0.000	0.000
316	P	316	LEU	0	0.013	-0.002	15.778	-0.019	-0.019	0.000	0.000	0.000	0.000
317	P	317	ALA	0	0.014	0.012	18.010	-0.020	-0.020	0.000	0.000	0.000	0.000
318	P	318	ASP	-1	-0.842	-0.893	20.969	0.085	0.085	0.000	0.000	0.000	0.000
319	P	319	VAL	0	-0.014	-0.022	18.728	-0.011	-0.011	0.000	0.000	0.000	0.000
320	P	320	TYR	0	-0.064	-0.063	21.818	-0.010	-0.010	0.000	0.000	0.000	0.000
321	P	321	THR	0	-0.041	-0.040	23.633	-0.009	-0.009	0.000	0.000	0.000	0.000
322	P	322	VAL	0	-0.012	0.003	24.572	-0.007	-0.007	0.000	0.000	0.000	0.000
323	P	323	LEU	0	0.002	0.006	22.408	-0.006	-0.006	0.000	0.000	0.000	0.000
324	P	324	ARG	1	0.811	0.913	26.617	-0.041	-0.041	0.000	0.000	0.000	0.000
325	P	325	PRO	0	0.010	0.026	24.306	-0.005	-0.005	0.000	0.000	0.000	0.000
326	P	326	GLU	-1	-0.862	-0.940	27.451	0.014	0.014	0.000	0.000	0.000	0.000
327	P	327	PHE	0	-0.038	-0.014	23.190	-0.002	-0.002	0.000	0.000	0.000	0.000
328	P	328	ALA	0	0.022	0.018	28.482	0.003	0.003	0.000	0.000	0.000	0.000
329	P	329	MET	0	-0.042	-0.020	22.856	0.001	0.001	0.000	0.000	0.000	0.000
330	P	330	HIS	0	0.007	0.005	25.453	0.004	0.004	0.000	0.000	0.000	0.000
331	P	331	GLY	0	-0.003	0.000	27.396	0.001	0.001	0.000	0.000	0.000	0.000
332	P	332	VAL	0	-0.053	-0.025	27.354	0.003	0.003	0.000	0.000	0.000	0.000
333	P	333	ASN	0	-0.011	-0.004	30.558	-0.003	-0.003	0.000	0.000	0.000	0.000
334	P	334	PRO	0	0.007	-0.001	31.782	0.001	0.001	0.000	0.000	0.000	0.000
335	P	335	MET	0	-0.035	0.018	34.348	-0.002	-0.002	0.000	0.000	0.000	0.000
336	P	336	PRO	0	0.037	0.009	37.492	0.002	0.002	0.000	0.000	0.000	0.000
337	P	337	GLY	0	0.019	-0.006	38.900	0.001	0.001	0.000	0.000	0.000	0.000
338	P	338	PRO	0	0.006	-0.013	39.510	0.001	0.001	0.000	0.000	0.000	0.000
339	P	339	LEU	0	-0.013	0.007	33.653	0.002	0.002	0.000	0.000	0.000	0.000
340	P	340	THR	0	0.041	0.011	37.901	0.000	0.000	0.000	0.000	0.000	0.000
341	P	341	ALA	0	0.052	0.018	36.969	0.000	0.000	0.000	0.000	0.000	0.000
342	P	342	ALA	0	0.005	0.009	37.414	0.000	0.000	0.000	0.000	0.000	0.000
343	P	343	ILE	0	-0.017	-0.006	36.099	-0.001	-0.001	0.000	0.000	0.000	0.000
344	P	344	ALA	0	0.023	0.019	33.284	0.000	0.000	0.000	0.000	0.000	0.000
345	P	345	ARG	1	0.889	0.933	33.669	-0.018	-0.018	0.000	0.000	0.000	0.000
346	P	346	ALA	0	-0.011	-0.008	35.170	0.000	0.000	0.000	0.000	0.000	0.000
347	P	347	ALA	0	0.022	0.026	31.452	-0.002	-0.002	0.000	0.000	0.000	0.000
348	P	348	TYR	0	-0.079	-0.048	27.664	-0.002	-0.002	0.000	0.000	0.000	0.000
349	P	349	VAL	0	0.008	0.005	30.370	-0.001	-0.001	0.000	0.000	0.000	0.000

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