FMO DATABASE

FMODB ID: M93RZ

Calculation Name: 3BUW-B-Xray372

Preferred Name:

Target Type:

Ligand Name: o-phosphotyrosine

ligand 3-letter code: PTR

PDB ID: 3BUW

Chain ID: B

ChEMBL ID:

UniProt ID: P22681

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptHSide
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	305
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4744230.723899
FMO2-HF: Nuclear repulsion	4620136.50195
FMO2-HF: Total energy	-124094.221949
FMO2-MP2: Total energy	-124456.034307

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(B:47:PRO)

Summations of interaction energy for fragment #1(B:47:PRO)

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.
-3.395	0.866	0.663	-1.798	-3.127	-0.007

Interaction energy analysis for fragmet #1(B:47:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.016

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	B	49	GLY	0	0.031	0.018	3.550	-1.729	-0.167	0.009	-0.802	-0.769	0.001
4	B	50	THR	0	0.015	-0.008	6.130	0.130	0.130	0.000	0.000	0.000	0.000
5	B	51	VAL	0	-0.061	-0.021	7.700	0.167	0.167	0.000	0.000	0.000	0.000
6	B	52	ASP	-1	-0.762	-0.891	10.224	-0.457	-0.457	0.000	0.000	0.000	0.000
7	B	53	LYS	1	0.883	0.906	13.772	0.273	0.273	0.000	0.000	0.000	0.000
8	B	54	LYS	1	0.951	0.984	16.496	0.425	0.425	0.000	0.000	0.000	0.000
9	B	55	MET	0	-0.019	0.008	9.896	0.088	0.088	0.000	0.000	0.000	0.000
10	B	56	VAL	0	0.051	0.026	14.579	0.041	0.041	0.000	0.000	0.000	0.000
11	B	57	GLU	-1	-0.772	-0.855	16.456	-0.189	-0.189	0.000	0.000	0.000	0.000
12	B	58	LYS	1	0.860	0.926	17.428	0.244	0.244	0.000	0.000	0.000	0.000
13	B	59	CYS	0	-0.008	-0.023	16.017	0.041	0.041	0.000	0.000	0.000	0.000
14	B	60	TRP	0	0.069	0.022	18.122	0.036	0.036	0.000	0.000	0.000	0.000
15	B	61	LYS	1	0.973	0.989	21.255	0.175	0.175	0.000	0.000	0.000	0.000
16	B	62	LEU	0	-0.095	-0.041	18.085	0.017	0.017	0.000	0.000	0.000	0.000
17	B	63	MET	0	0.045	0.016	19.312	0.024	0.024	0.000	0.000	0.000	0.000
18	B	64	ASP	-1	-0.823	-0.878	22.598	-0.077	-0.077	0.000	0.000	0.000	0.000
19	B	65	LYS	1	0.911	0.958	24.936	0.082	0.082	0.000	0.000	0.000	0.000
20	B	66	VAL	0	0.010	-0.003	22.412	0.011	0.011	0.000	0.000	0.000	0.000
21	B	67	VAL	0	0.053	0.034	25.725	0.011	0.011	0.000	0.000	0.000	0.000
22	B	68	ARG	1	0.875	0.917	28.276	0.087	0.087	0.000	0.000	0.000	0.000
23	B	69	LEU	0	-0.087	-0.038	27.054	0.004	0.004	0.000	0.000	0.000	0.000
24	B	70	CYS	0	-0.057	-0.041	27.849	0.009	0.009	0.000	0.000	0.000	0.000
25	B	71	GLN	0	0.024	0.017	30.771	0.001	0.001	0.000	0.000	0.000	0.000
26	B	72	ASN	0	-0.017	0.000	33.768	0.002	0.002	0.000	0.000	0.000	0.000
27	B	73	PRO	0	0.077	0.025	35.790	0.003	0.003	0.000	0.000	0.000	0.000
28	B	74	LYS	1	0.900	0.957	37.797	0.017	0.017	0.000	0.000	0.000	0.000
29	B	75	LEU	0	-0.060	-0.006	32.060	0.003	0.003	0.000	0.000	0.000	0.000
30	B	76	ALA	0	0.046	0.026	36.049	0.004	0.004	0.000	0.000	0.000	0.000
31	B	77	LEU	0	-0.035	-0.006	31.061	0.003	0.003	0.000	0.000	0.000	0.000
32	B	78	LYS	1	0.930	0.953	32.773	-0.020	-0.020	0.000	0.000	0.000	0.000
33	B	79	ASN	0	-0.005	-0.003	34.050	0.003	0.003	0.000	0.000	0.000	0.000
34	B	80	SER	0	-0.011	-0.018	33.641	0.001	0.001	0.000	0.000	0.000	0.000
35	B	81	PRO	0	-0.028	0.006	29.523	0.000	0.000	0.000	0.000	0.000	0.000
36	B	82	PRO	0	-0.051	-0.030	26.280	0.005	0.005	0.000	0.000	0.000	0.000
37	B	83	TYR	0	0.085	0.027	28.137	0.000	0.000	0.000	0.000	0.000	0.000
38	B	84	ILE	0	0.028	0.001	23.762	-0.005	-0.005	0.000	0.000	0.000	0.000
39	B	85	LEU	0	-0.015	-0.016	26.708	-0.008	-0.008	0.000	0.000	0.000	0.000
40	B	86	ASP	-1	-0.848	-0.913	28.628	-0.031	-0.031	0.000	0.000	0.000	0.000
41	B	87	LEU	0	-0.042	-0.027	23.461	-0.006	-0.006	0.000	0.000	0.000	0.000
42	B	88	LEU	0	0.005	0.017	21.632	-0.010	-0.010	0.000	0.000	0.000	0.000
43	B	89	PRO	0	0.031	0.017	23.382	-0.014	-0.014	0.000	0.000	0.000	0.000
44	B	90	ASP	-1	-0.801	-0.902	24.885	-0.059	-0.059	0.000	0.000	0.000	0.000
45	B	91	THR	0	-0.011	-0.025	18.551	-0.005	-0.005	0.000	0.000	0.000	0.000
46	B	92	TYR	0	-0.043	-0.016	20.352	-0.017	-0.017	0.000	0.000	0.000	0.000
47	B	93	GLN	0	0.023	0.010	22.142	-0.021	-0.021	0.000	0.000	0.000	0.000
48	B	94	HIS	0	0.011	0.008	18.622	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	95	LEU	0	0.011	-0.004	15.449	-0.014	-0.014	0.000	0.000	0.000	0.000
50	B	96	ARG	1	0.912	0.954	19.138	0.103	0.103	0.000	0.000	0.000	0.000
51	B	97	THR	0	-0.029	-0.010	21.990	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	98	ILE	0	-0.018	-0.006	15.762	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	99	LEU	0	-0.052	-0.035	16.516	-0.014	-0.014	0.000	0.000	0.000	0.000
54	B	100	SER	0	-0.019	0.011	19.261	0.001	0.001	0.000	0.000	0.000	0.000
55	B	101	ARG	1	0.923	0.952	20.682	0.112	0.112	0.000	0.000	0.000	0.000
56	B	102	TYR	0	-0.077	-0.055	16.057	0.010	0.010	0.000	0.000	0.000	0.000
57	B	103	GLU	-1	-0.882	-0.933	19.456	-0.211	-0.211	0.000	0.000	0.000	0.000
58	B	104	GLY	0	0.008	0.027	21.766	0.006	0.006	0.000	0.000	0.000	0.000
59	B	105	LYS	1	0.902	0.964	18.423	0.168	0.168	0.000	0.000	0.000	0.000
60	B	106	MET	0	0.020	-0.019	15.136	-0.013	-0.013	0.000	0.000	0.000	0.000
61	B	107	GLU	-1	-0.943	-0.955	13.781	-0.471	-0.471	0.000	0.000	0.000	0.000
62	B	108	THR	0	0.048	0.015	12.214	-0.054	-0.054	0.000	0.000	0.000	0.000
63	B	109	LEU	0	-0.050	-0.019	11.708	-0.031	-0.031	0.000	0.000	0.000	0.000
64	B	110	GLY	0	0.026	0.002	10.501	-0.031	-0.031	0.000	0.000	0.000	0.000
65	B	111	GLU	-1	-0.863	-0.939	7.654	-0.979	-0.979	0.000	0.000	0.000	0.000
66	B	112	ASN	0	-0.027	-0.004	6.831	-0.103	-0.103	0.000	0.000	0.000	0.000
67	B	113	GLU	-1	-0.830	-0.908	3.380	-0.288	0.149	0.020	-0.085	-0.372	0.000
68	B	114	TYR	0	-0.018	-0.047	4.977	-0.034	0.025	-0.001	-0.001	-0.056	0.000
69	B	115	PHE	0	0.049	0.012	7.368	0.024	0.024	0.000	0.000	0.000	0.000
70	B	116	ARG	1	0.861	0.934	2.696	1.835	2.773	0.536	-0.409	-1.066	-0.004
71	B	117	VAL	0	-0.021	-0.001	3.682	-0.281	-0.067	0.004	-0.052	-0.166	0.000
72	B	118	PHE	0	-0.020	-0.003	6.114	0.068	0.068	0.000	0.000	0.000	0.000
73	B	119	MET	0	0.031	0.003	9.714	0.075	0.075	0.000	0.000	0.000	0.000
74	B	120	GLU	-1	-0.908	-0.949	6.331	-0.831	-0.831	0.000	0.000	0.000	0.000
75	B	121	ASN	0	0.007	0.006	9.603	0.131	0.131	0.000	0.000	0.000	0.000
76	B	122	LEU	0	0.044	0.022	11.290	0.039	0.039	0.000	0.000	0.000	0.000
77	B	123	MET	0	-0.010	0.018	13.071	0.066	0.066	0.000	0.000	0.000	0.000
78	B	124	LYS	1	0.871	0.935	12.048	-0.046	-0.046	0.000	0.000	0.000	0.000
79	B	125	LYS	1	0.831	0.892	13.673	-0.096	-0.096	0.000	0.000	0.000	0.000
80	B	126	THR	0	0.014	0.000	16.734	0.009	0.009	0.000	0.000	0.000	0.000
81	B	127	LYS	1	0.947	0.976	14.901	0.239	0.239	0.000	0.000	0.000	0.000
82	B	128	GLN	0	0.014	0.021	16.368	0.029	0.029	0.000	0.000	0.000	0.000
83	B	129	THR	0	0.033	0.010	19.875	0.012	0.012	0.000	0.000	0.000	0.000
84	B	130	ILE	0	-0.038	-0.023	21.755	0.001	0.001	0.000	0.000	0.000	0.000
85	B	131	SER	0	-0.051	-0.051	21.659	0.000	0.000	0.000	0.000	0.000	0.000
86	B	132	LEU	0	-0.003	0.011	24.050	0.006	0.006	0.000	0.000	0.000	0.000
87	B	133	PHE	0	0.056	0.019	25.799	0.003	0.003	0.000	0.000	0.000	0.000
88	B	134	LYS	1	0.804	0.899	25.634	0.024	0.024	0.000	0.000	0.000	0.000
89	B	135	GLU	-1	-0.867	-0.920	25.691	0.002	0.002	0.000	0.000	0.000	0.000
90	B	136	GLY	0	-0.017	-0.003	29.420	0.004	0.004	0.000	0.000	0.000	0.000
91	B	137	LYS	1	0.873	0.935	31.056	0.005	0.005	0.000	0.000	0.000	0.000
92	B	138	GLU	-1	-0.833	-0.931	33.794	0.005	0.005	0.000	0.000	0.000	0.000
93	B	139	ARG	1	1.013	1.003	31.897	-0.026	-0.026	0.000	0.000	0.000	0.000
94	B	140	MET	0	-0.099	-0.021	28.560	0.005	0.005	0.000	0.000	0.000	0.000
95	B	141	TYR	0	-0.026	-0.038	33.401	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	142	GLU	-1	-0.904	-0.929	36.542	0.018	0.018	0.000	0.000	0.000	0.000
97	B	143	GLU	-1	-0.786	-0.892	35.542	0.024	0.024	0.000	0.000	0.000	0.000
98	B	144	ASN	0	-0.069	-0.047	35.875	0.003	0.003	0.000	0.000	0.000	0.000
99	B	145	SER	0	0.010	0.027	33.991	0.006	0.006	0.000	0.000	0.000	0.000
100	B	146	GLN	0	0.060	0.002	29.918	0.002	0.002	0.000	0.000	0.000	0.000
101	B	147	PRO	0	-0.020	-0.011	28.822	0.003	0.003	0.000	0.000	0.000	0.000
102	B	148	ARG	1	0.873	0.940	28.764	-0.013	-0.013	0.000	0.000	0.000	0.000
103	B	149	ARG	1	0.840	0.908	26.595	-0.064	-0.064	0.000	0.000	0.000	0.000
104	B	150	ASN	0	-0.024	-0.031	25.080	0.011	0.011	0.000	0.000	0.000	0.000
105	B	151	LEU	0	0.028	0.016	24.878	0.001	0.001	0.000	0.000	0.000	0.000
106	B	152	THR	0	0.016	0.022	25.994	-0.005	-0.005	0.000	0.000	0.000	0.000
107	B	153	LYS	1	0.874	0.954	20.103	-0.129	-0.129	0.000	0.000	0.000	0.000
108	B	154	LEU	0	-0.009	-0.014	19.449	0.008	0.008	0.000	0.000	0.000	0.000
109	B	155	SER	0	-0.026	-0.012	21.957	-0.010	-0.010	0.000	0.000	0.000	0.000
110	B	156	LEU	0	-0.004	0.002	23.435	-0.004	-0.004	0.000	0.000	0.000	0.000
111	B	157	ILE	0	-0.060	-0.013	17.332	0.003	0.003	0.000	0.000	0.000	0.000
112	B	158	PHE	0	0.008	-0.023	18.821	-0.004	-0.004	0.000	0.000	0.000	0.000
113	B	159	SER	0	0.010	0.011	20.175	-0.012	-0.012	0.000	0.000	0.000	0.000
114	B	160	HIS	0	-0.010	-0.017	18.709	-0.012	-0.012	0.000	0.000	0.000	0.000
115	B	161	MET	0	-0.032	-0.001	14.881	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	162	LEU	0	-0.031	0.008	16.632	-0.015	-0.015	0.000	0.000	0.000	0.000
117	B	163	ALA	0	-0.010	-0.011	19.203	-0.007	-0.007	0.000	0.000	0.000	0.000
118	B	164	GLU	-1	-0.765	-0.853	12.714	0.101	0.101	0.000	0.000	0.000	0.000
119	B	165	LEU	0	-0.001	0.001	14.174	-0.010	-0.010	0.000	0.000	0.000	0.000
120	B	166	LYS	1	0.792	0.883	16.090	0.036	0.036	0.000	0.000	0.000	0.000
121	B	167	GLY	0	-0.007	0.012	18.441	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	168	ILE	0	-0.023	-0.012	12.547	0.003	0.003	0.000	0.000	0.000	0.000
123	B	169	PHE	0	-0.009	-0.002	12.417	-0.022	-0.022	0.000	0.000	0.000	0.000
124	B	170	PRO	0	0.071	0.056	17.602	-0.004	-0.004	0.000	0.000	0.000	0.000
125	B	171	SER	0	-0.010	-0.028	21.272	-0.005	-0.005	0.000	0.000	0.000	0.000
126	B	172	GLY	0	-0.003	0.002	20.023	-0.006	-0.006	0.000	0.000	0.000	0.000
127	B	173	LEU	0	0.004	-0.010	18.871	-0.025	-0.025	0.000	0.000	0.000	0.000
128	B	174	PHE	0	-0.027	-0.009	11.331	0.006	0.006	0.000	0.000	0.000	0.000
129	B	175	GLN	0	-0.006	-0.017	16.111	0.012	0.012	0.000	0.000	0.000	0.000
130	B	176	GLY	0	0.018	0.008	13.382	0.023	0.023	0.000	0.000	0.000	0.000
131	B	177	ASP	-1	-0.892	-0.938	14.335	-0.048	-0.048	0.000	0.000	0.000	0.000
132	B	178	THR	0	0.005	-0.001	15.273	0.017	0.017	0.000	0.000	0.000	0.000
133	B	179	PHE	0	-0.046	-0.017	16.646	0.008	0.008	0.000	0.000	0.000	0.000
134	B	180	ARG	1	0.948	0.963	18.546	-0.005	-0.005	0.000	0.000	0.000	0.000
135	B	181	ILE	0	-0.040	-0.002	17.924	0.001	0.001	0.000	0.000	0.000	0.000
136	B	182	THR	0	-0.064	-0.066	21.692	-0.008	-0.008	0.000	0.000	0.000	0.000
137	B	183	LYS	1	0.860	0.928	24.787	-0.078	-0.078	0.000	0.000	0.000	0.000
138	B	184	ALA	0	0.087	0.034	24.980	0.007	0.007	0.000	0.000	0.000	0.000
139	B	185	ASP	-1	-0.888	-0.953	25.613	0.092	0.092	0.000	0.000	0.000	0.000
140	B	186	ALA	0	0.010	0.007	22.139	0.009	0.009	0.000	0.000	0.000	0.000
141	B	187	ALA	0	-0.005	-0.012	21.117	0.015	0.015	0.000	0.000	0.000	0.000
142	B	188	GLU	-1	-0.833	-0.899	20.909	0.094	0.094	0.000	0.000	0.000	0.000
143	B	189	PHE	0	-0.031	-0.002	17.297	0.003	0.003	0.000	0.000	0.000	0.000
144	B	190	TRP	0	0.008	0.001	12.050	0.035	0.035	0.000	0.000	0.000	0.000
145	B	191	ARG	1	0.890	0.940	16.337	-0.067	-0.067	0.000	0.000	0.000	0.000
146	B	192	LYS	1	0.852	0.919	17.771	-0.111	-0.111	0.000	0.000	0.000	0.000
147	B	193	ALA	0	-0.011	0.010	15.513	0.003	0.003	0.000	0.000	0.000	0.000
148	B	194	PHE	0	-0.016	-0.031	11.724	0.054	0.054	0.000	0.000	0.000	0.000
149	B	195	GLY	0	0.018	0.024	12.974	-0.019	-0.019	0.000	0.000	0.000	0.000
150	B	196	GLU	-1	-0.931	-0.977	14.306	0.007	0.007	0.000	0.000	0.000	0.000
151	B	197	LYS	1	0.803	0.905	5.770	-0.416	-0.416	0.000	0.000	0.000	0.000
152	B	198	THR	0	0.019	0.010	9.763	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	199	ILE	0	-0.031	-0.015	5.639	-0.006	-0.006	0.000	0.000	0.000	0.000
154	B	200	VAL	0	0.019	0.032	6.917	0.077	0.077	0.000	0.000	0.000	0.000
155	B	201	PRO	0	0.038	0.011	4.898	-0.084	-0.084	0.000	0.000	0.000	0.000
156	B	202	TRP	0	0.021	0.005	7.648	-0.184	-0.184	0.000	0.000	0.000	0.000
157	B	203	LYS	1	0.833	0.913	8.515	-1.422	-1.422	0.000	0.000	0.000	0.000
158	B	204	SER	0	0.055	0.034	9.116	-0.124	-0.124	0.000	0.000	0.000	0.000
159	B	205	PHE	0	0.050	0.022	11.058	-0.119	-0.119	0.000	0.000	0.000	0.000
160	B	206	ARG	1	0.959	0.976	13.177	-0.571	-0.571	0.000	0.000	0.000	0.000
161	B	207	GLN	0	-0.050	-0.033	13.279	0.025	0.025	0.000	0.000	0.000	0.000
162	B	208	ALA	0	0.067	0.040	14.653	-0.045	-0.045	0.000	0.000	0.000	0.000
163	B	209	LEU	0	-0.034	-0.025	16.505	-0.043	-0.043	0.000	0.000	0.000	0.000
164	B	210	HIS	0	-0.017	0.001	18.933	-0.023	-0.023	0.000	0.000	0.000	0.000
165	B	211	GLU	-1	-0.903	-0.948	19.615	0.227	0.227	0.000	0.000	0.000	0.000
166	B	212	VAL	0	-0.087	-0.036	21.929	-0.023	-0.023	0.000	0.000	0.000	0.000
167	B	213	HIS	0	-0.066	-0.040	22.948	-0.017	-0.017	0.000	0.000	0.000	0.000
168	B	214	PRO	0	-0.003	0.002	23.413	0.017	0.017	0.000	0.000	0.000	0.000
169	B	215	ILE	0	-0.025	-0.010	20.101	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	216	SER	0	0.001	-0.016	24.248	0.001	0.001	0.000	0.000	0.000	0.000
171	B	217	SER	0	-0.014	-0.009	25.594	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	218	GLY	0	0.044	0.015	22.411	0.017	0.017	0.000	0.000	0.000	0.000
173	B	219	LEU	0	0.023	-0.005	22.326	0.019	0.019	0.000	0.000	0.000	0.000
174	B	220	GLU	-1	-0.815	-0.885	24.071	0.191	0.191	0.000	0.000	0.000	0.000
175	B	221	ALA	0	0.055	0.022	19.507	0.006	0.006	0.000	0.000	0.000	0.000
176	B	222	MET	0	-0.037	-0.020	17.534	0.039	0.039	0.000	0.000	0.000	0.000
177	B	223	ALA	0	0.011	0.016	20.353	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	224	LEU	0	0.017	0.021	19.919	-0.006	-0.006	0.000	0.000	0.000	0.000
179	B	225	LYS	1	0.812	0.890	13.436	-0.472	-0.472	0.000	0.000	0.000	0.000
180	B	226	SER	0	-0.109	-0.065	17.541	-0.013	-0.013	0.000	0.000	0.000	0.000
181	B	227	THR	0	-0.051	-0.024	19.610	-0.027	-0.027	0.000	0.000	0.000	0.000
182	B	228	ILE	0	0.017	0.003	16.424	-0.016	-0.016	0.000	0.000	0.000	0.000
183	B	229	ASP	-1	-0.739	-0.848	13.633	0.401	0.401	0.000	0.000	0.000	0.000
184	B	230	LEU	0	-0.009	-0.004	15.921	-0.025	-0.025	0.000	0.000	0.000	0.000
185	B	231	THR	0	-0.034	-0.045	13.044	-0.028	-0.028	0.000	0.000	0.000	0.000
186	B	232	CYS	0	-0.083	-0.055	14.407	-0.038	-0.038	0.000	0.000	0.000	0.000
187	B	233	ASN	0	0.034	0.019	9.546	0.044	0.044	0.000	0.000	0.000	0.000
188	B	234	ASP	-1	-0.813	-0.886	8.831	0.886	0.886	0.000	0.000	0.000	0.000
189	B	235	TYR	0	-0.020	-0.018	3.182	-0.056	0.995	0.095	-0.449	-0.698	-0.004
190	B	236	ILE	0	-0.003	0.008	9.253	-0.123	-0.123	0.000	0.000	0.000	0.000
191	B	237	SER	0	0.027	-0.023	10.712	0.030	0.030	0.000	0.000	0.000	0.000
192	B	238	VAL	0	0.037	0.008	11.741	-0.006	-0.006	0.000	0.000	0.000	0.000
193	B	239	PHE	0	0.012	0.020	14.373	-0.016	-0.016	0.000	0.000	0.000	0.000
194	B	240	GLU	-1	-0.788	-0.887	12.951	0.262	0.262	0.000	0.000	0.000	0.000
195	B	241	PHE	0	0.016	0.007	15.857	-0.003	-0.003	0.000	0.000	0.000	0.000
196	B	242	ASP	-1	-0.735	-0.819	17.543	0.069	0.069	0.000	0.000	0.000	0.000
197	B	243	ILE	0	0.003	0.002	19.117	-0.012	-0.012	0.000	0.000	0.000	0.000
198	B	244	PHE	0	-0.004	0.001	20.200	-0.008	-0.008	0.000	0.000	0.000	0.000
199	B	245	THR	0	-0.026	-0.028	21.206	-0.014	-0.014	0.000	0.000	0.000	0.000
200	B	246	ARG	1	0.801	0.903	23.380	-0.077	-0.077	0.000	0.000	0.000	0.000
201	B	247	LEU	0	-0.042	-0.005	23.661	-0.008	-0.008	0.000	0.000	0.000	0.000
202	B	248	PHE	0	0.017	0.008	24.616	-0.006	-0.006	0.000	0.000	0.000	0.000
203	B	249	GLN	0	-0.012	0.045	27.495	0.000	0.000	0.000	0.000	0.000	0.000
204	B	250	PRO	0	-0.002	-0.016	28.983	-0.004	-0.004	0.000	0.000	0.000	0.000
205	B	251	TRP	0	0.108	0.019	21.001	0.004	0.004	0.000	0.000	0.000	0.000
206	B	252	SER	0	0.040	0.021	27.568	0.007	0.007	0.000	0.000	0.000	0.000
207	B	253	SER	0	-0.027	-0.032	30.074	0.001	0.001	0.000	0.000	0.000	0.000
208	B	254	LEU	0	-0.004	0.016	22.638	0.001	0.001	0.000	0.000	0.000	0.000
209	B	255	LEU	0	0.064	0.026	22.841	-0.004	-0.004	0.000	0.000	0.000	0.000
210	B	256	ARG	1	1.011	1.008	26.896	-0.101	-0.101	0.000	0.000	0.000	0.000
211	B	257	ASN	0	-0.027	0.001	29.425	-0.010	-0.010	0.000	0.000	0.000	0.000
212	B	258	TRP	0	0.004	-0.007	24.232	-0.003	-0.003	0.000	0.000	0.000	0.000
213	B	259	ASN	0	0.024	-0.001	28.277	0.004	0.004	0.000	0.000	0.000	0.000
214	B	260	SER	0	-0.025	-0.023	30.115	-0.006	-0.006	0.000	0.000	0.000	0.000
215	B	261	LEU	0	-0.038	-0.020	30.729	-0.006	-0.006	0.000	0.000	0.000	0.000
216	B	262	ALA	0	-0.027	-0.033	27.885	-0.005	-0.005	0.000	0.000	0.000	0.000
217	B	263	VAL	0	-0.051	0.002	27.054	-0.002	-0.002	0.000	0.000	0.000	0.000
218	B	264	THR	0	-0.040	-0.024	29.607	-0.004	-0.004	0.000	0.000	0.000	0.000
219	B	265	HIS	0	0.044	0.039	32.809	-0.006	-0.006	0.000	0.000	0.000	0.000
220	B	266	PRO	0	-0.019	-0.019	33.756	0.002	0.002	0.000	0.000	0.000	0.000
221	B	267	GLY	0	0.014	0.004	35.830	-0.003	-0.003	0.000	0.000	0.000	0.000
222	B	268	TYR	0	-0.007	0.015	25.247	-0.004	-0.004	0.000	0.000	0.000	0.000
223	B	269	MET	0	-0.068	-0.040	30.716	0.001	0.001	0.000	0.000	0.000	0.000
224	B	270	ALA	0	0.060	0.019	25.081	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	271	PHE	0	0.046	0.028	19.758	-0.013	-0.013	0.000	0.000	0.000	0.000
226	B	272	LEU	0	-0.018	-0.004	25.696	-0.007	-0.007	0.000	0.000	0.000	0.000
227	B	273	THR	0	-0.022	-0.041	28.604	-0.002	-0.002	0.000	0.000	0.000	0.000
228	B	274	TYR	0	0.032	0.004	30.579	0.002	0.002	0.000	0.000	0.000	0.000
229	B	275	ASP	-1	-0.765	-0.872	33.681	0.019	0.019	0.000	0.000	0.000	0.000
230	B	276	GLU	-1	-0.744	-0.845	30.442	0.052	0.052	0.000	0.000	0.000	0.000
231	B	277	VAL	0	-0.006	0.002	33.518	0.001	0.001	0.000	0.000	0.000	0.000
232	B	278	LYS	1	0.927	0.972	36.040	-0.023	-0.023	0.000	0.000	0.000	0.000
233	B	279	ALA	0	0.028	0.010	37.486	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	280	ARG	1	0.797	0.873	33.987	-0.062	-0.062	0.000	0.000	0.000	0.000
235	B	281	LEU	0	0.014	-0.008	38.729	0.001	0.001	0.000	0.000	0.000	0.000
236	B	282	GLN	0	0.061	0.050	41.418	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	283	LYS	1	0.797	0.913	39.810	-0.047	-0.047	0.000	0.000	0.000	0.000
238	B	284	PHE	0	-0.051	-0.020	41.075	0.001	0.001	0.000	0.000	0.000	0.000
239	B	285	ILE	0	0.018	0.013	46.069	0.000	0.000	0.000	0.000	0.000	0.000
240	B	286	HIS	0	0.028	0.019	47.963	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	287	LYS	1	0.791	0.898	46.795	-0.041	-0.041	0.000	0.000	0.000	0.000
242	B	288	PRO	0	0.056	0.035	47.711	0.002	0.002	0.000	0.000	0.000	0.000
243	B	289	GLY	0	0.077	0.051	46.395	0.001	0.001	0.000	0.000	0.000	0.000
244	B	290	SER	0	-0.061	-0.039	43.537	0.004	0.004	0.000	0.000	0.000	0.000
245	B	291	TYR	0	-0.042	-0.035	38.089	0.000	0.000	0.000	0.000	0.000	0.000
246	B	292	ILE	0	-0.046	-0.001	35.477	0.003	0.003	0.000	0.000	0.000	0.000
247	B	293	PHE	0	-0.013	0.001	31.885	-0.005	-0.005	0.000	0.000	0.000	0.000
248	B	294	ARG	1	0.902	0.966	29.497	-0.043	-0.043	0.000	0.000	0.000	0.000
249	B	295	LEU	0	0.070	0.035	23.509	-0.005	-0.005	0.000	0.000	0.000	0.000
250	B	296	SER	0	-0.037	-0.014	27.624	-0.007	-0.007	0.000	0.000	0.000	0.000
251	B	297	CYS	0	-0.007	-0.016	25.780	0.003	0.003	0.000	0.000	0.000	0.000
252	B	298	THR	0	0.005	0.000	25.750	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	299	ARG	1	0.914	0.965	27.738	-0.031	-0.031	0.000	0.000	0.000	0.000
254	B	300	LEU	0	0.051	0.027	20.935	0.006	0.006	0.000	0.000	0.000	0.000
255	B	301	GLY	0	0.048	0.026	24.631	-0.002	-0.002	0.000	0.000	0.000	0.000
256	B	302	GLN	0	-0.007	-0.004	25.236	-0.003	-0.003	0.000	0.000	0.000	0.000
257	B	303	TRP	0	0.001	-0.011	28.298	0.000	0.000	0.000	0.000	0.000	0.000
258	B	304	ALA	0	-0.022	-0.021	30.942	-0.006	-0.006	0.000	0.000	0.000	0.000
259	B	305	ILE	0	-0.002	-0.003	33.227	0.005	0.005	0.000	0.000	0.000	0.000
260	B	306	GLY	0	-0.007	-0.011	36.263	-0.005	-0.005	0.000	0.000	0.000	0.000
261	B	307	TYR	0	0.004	-0.013	38.499	0.003	0.003	0.000	0.000	0.000	0.000
262	B	308	VAL	0	-0.013	0.005	42.051	-0.002	-0.002	0.000	0.000	0.000	0.000
263	B	309	THR	0	-0.008	-0.028	45.412	0.001	0.001	0.000	0.000	0.000	0.000
264	B	310	ALA	0	0.032	-0.004	48.230	0.000	0.000	0.000	0.000	0.000	0.000
265	B	311	ASP	-1	-0.860	-0.900	50.961	0.020	0.020	0.000	0.000	0.000	0.000
266	B	312	GLY	0	0.021	0.029	49.987	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	313	ASN	0	-0.040	-0.025	46.825	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	314	ILE	0	-0.044	-0.015	40.986	0.002	0.002	0.000	0.000	0.000	0.000
269	B	315	LEU	0	0.008	0.012	42.063	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	316	GLN	0	0.011	-0.011	35.280	0.006	0.006	0.000	0.000	0.000	0.000
271	B	317	THR	0	0.012	0.014	37.985	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	318	ILE	0	-0.034	-0.018	32.276	0.003	0.003	0.000	0.000	0.000	0.000
273	B	319	PRO	0	-0.043	-0.013	34.152	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	320	HIS	0	0.024	0.010	35.252	0.002	0.002	0.000	0.000	0.000	0.000
275	B	321	ASN	0	-0.010	-0.004	35.828	0.001	0.001	0.000	0.000	0.000	0.000
276	B	322	LYS	1	0.881	0.925	35.546	-0.042	-0.042	0.000	0.000	0.000	0.000
277	B	323	PRO	0	0.007	0.018	33.173	0.001	0.001	0.000	0.000	0.000	0.000
278	B	324	LEU	0	0.047	0.013	31.887	-0.004	-0.004	0.000	0.000	0.000	0.000
279	B	325	PHE	0	0.062	0.025	33.042	-0.003	-0.003	0.000	0.000	0.000	0.000
280	B	326	GLN	0	-0.015	-0.018	36.606	0.000	0.000	0.000	0.000	0.000	0.000
281	B	327	ALA	0	-0.038	-0.016	36.963	-0.003	-0.003	0.000	0.000	0.000	0.000
282	B	328	LEU	0	0.013	-0.003	35.637	-0.003	-0.003	0.000	0.000	0.000	0.000
283	B	329	ILE	0	0.005	0.007	39.523	-0.002	-0.002	0.000	0.000	0.000	0.000
284	B	330	ASP	-1	-0.790	-0.882	42.194	0.040	0.040	0.000	0.000	0.000	0.000
285	B	331	GLY	0	0.091	0.046	42.531	-0.002	-0.002	0.000	0.000	0.000	0.000
286	B	332	PHE	0	-0.066	-0.034	43.563	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	333	ARG	1	0.890	0.942	45.112	-0.044	-0.044	0.000	0.000	0.000	0.000
288	B	334	GLU	-1	-0.931	-0.965	45.568	0.032	0.032	0.000	0.000	0.000	0.000
289	B	335	GLY	0	0.013	0.020	47.649	-0.002	-0.002	0.000	0.000	0.000	0.000
290	B	336	PHE	0	-0.057	-0.028	44.466	0.000	0.000	0.000	0.000	0.000	0.000
291	B	337	TYR	0	-0.075	-0.055	40.260	0.001	0.001	0.000	0.000	0.000	0.000
292	B	338	LEU	0	0.022	0.019	43.280	0.002	0.002	0.000	0.000	0.000	0.000
293	B	339	PHE	0	0.000	-0.011	44.121	0.002	0.002	0.000	0.000	0.000	0.000
294	B	340	PRO	0	0.018	0.029	38.725	-0.001	-0.001	0.000	0.000	0.000	0.000
295	B	341	ASP	-1	-0.779	-0.904	37.504	0.059	0.059	0.000	0.000	0.000	0.000
296	B	342	GLY	0	0.034	0.011	39.611	-0.001	-0.001	0.000	0.000	0.000	0.000
297	B	343	ARG	1	0.877	0.943	37.345	-0.070	-0.070	0.000	0.000	0.000	0.000
298	B	344	ASN	0	0.049	0.013	43.681	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	345	GLN	0	0.018	0.018	44.310	-0.001	-0.001	0.000	0.000	0.000	0.000
300	B	346	ASN	0	0.082	0.051	41.702	0.005	0.005	0.000	0.000	0.000	0.000
301	B	347	PRO	0	-0.031	-0.018	38.013	0.000	0.000	0.000	0.000	0.000	0.000
302	B	348	ASP	-1	-0.826	-0.908	40.749	0.056	0.056	0.000	0.000	0.000	0.000
303	B	349	LEU	0	-0.050	-0.031	36.490	0.003	0.003	0.000	0.000	0.000	0.000
304	B	350	THR	0	-0.076	-0.016	39.858	0.001	0.001	0.000	0.000	0.000	0.000
305	B	351	GLY	0	-0.029	-0.012	39.913	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:47:PRO)