FMO DATABASE

FMODB ID: 7MGYK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4748657.871999
FMO2-HF: Nuclear repulsion	4624563.049919
FMO2-HF: Total energy	-124094.82208
FMO2-MP2: Total energy	-124456.466057

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.
-3.267	0.694	0.941	-1.709	-3.193	-0.004

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 : 0.008 / q_NPA : -0.015

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	0.039	0.033	3.788	-1.842	-0.456	-0.002	-0.763	-0.622	0.001
4	B	50	THR	0	0.018	-0.004	6.566	0.144	0.144	0.000	0.000	0.000	0.000
5	B	51	VAL	0	-0.039	-0.018	8.188	0.193	0.193	0.000	0.000	0.000	0.000
6	B	52	ASP	-1	-0.782	-0.875	10.666	-0.387	-0.387	0.000	0.000	0.000	0.000
7	B	53	LYS	1	0.910	0.928	13.913	0.274	0.274	0.000	0.000	0.000	0.000
8	B	54	LYS	1	0.900	0.927	16.807	0.456	0.456	0.000	0.000	0.000	0.000
9	B	55	MET	0	-0.019	0.005	10.096	0.078	0.078	0.000	0.000	0.000	0.000
10	B	56	VAL	0	0.055	0.036	14.816	0.028	0.028	0.000	0.000	0.000	0.000
11	B	57	GLU	-1	-0.775	-0.868	16.721	-0.199	-0.199	0.000	0.000	0.000	0.000
12	B	58	LYS	1	0.830	0.923	17.542	0.238	0.238	0.000	0.000	0.000	0.000
13	B	59	CYS	0	0.023	0.008	15.983	0.038	0.038	0.000	0.000	0.000	0.000
14	B	60	TRP	0	0.049	0.012	18.083	0.036	0.036	0.000	0.000	0.000	0.000
15	B	61	LYS	1	0.974	0.975	21.156	0.172	0.172	0.000	0.000	0.000	0.000
16	B	62	LEU	0	-0.098	-0.035	18.270	0.014	0.014	0.000	0.000	0.000	0.000
17	B	63	MET	0	0.048	0.021	19.565	0.023	0.023	0.000	0.000	0.000	0.000
18	B	64	ASP	-1	-0.812	-0.874	22.667	-0.076	-0.076	0.000	0.000	0.000	0.000
19	B	65	LYS	1	0.935	0.969	24.975	0.080	0.080	0.000	0.000	0.000	0.000
20	B	66	VAL	0	0.014	-0.005	22.708	0.011	0.011	0.000	0.000	0.000	0.000
21	B	67	VAL	0	0.048	0.030	25.960	0.010	0.010	0.000	0.000	0.000	0.000
22	B	68	ARG	1	0.873	0.918	28.325	0.086	0.086	0.000	0.000	0.000	0.000
23	B	69	LEU	0	-0.089	-0.039	27.324	0.004	0.004	0.000	0.000	0.000	0.000
24	B	70	CYS	0	-0.048	-0.036	28.122	0.008	0.008	0.000	0.000	0.000	0.000
25	B	71	GLN	0	0.024	0.011	31.033	0.002	0.002	0.000	0.000	0.000	0.000
26	B	72	ASN	0	-0.017	0.008	34.053	0.003	0.003	0.000	0.000	0.000	0.000
27	B	73	PRO	0	0.088	0.032	36.020	0.003	0.003	0.000	0.000	0.000	0.000
28	B	74	LYS	1	0.879	0.942	38.341	0.018	0.018	0.000	0.000	0.000	0.000
29	B	75	LEU	0	-0.060	-0.008	32.512	0.003	0.003	0.000	0.000	0.000	0.000
30	B	76	ALA	0	0.042	0.021	36.484	0.003	0.003	0.000	0.000	0.000	0.000
31	B	77	LEU	0	-0.019	-0.003	31.218	0.002	0.002	0.000	0.000	0.000	0.000
32	B	78	LYS	1	0.930	0.957	33.207	-0.013	-0.013	0.000	0.000	0.000	0.000
33	B	79	ASN	0	-0.037	-0.030	33.628	0.003	0.003	0.000	0.000	0.000	0.000
34	B	80	SER	0	-0.002	-0.020	33.369	0.001	0.001	0.000	0.000	0.000	0.000
35	B	81	PRO	0	-0.046	-0.006	29.579	0.000	0.000	0.000	0.000	0.000	0.000
36	B	82	PRO	0	-0.032	-0.012	25.921	0.005	0.005	0.000	0.000	0.000	0.000
37	B	83	TYR	0	0.037	-0.001	27.911	0.000	0.000	0.000	0.000	0.000	0.000
38	B	84	ILE	0	0.016	-0.008	23.841	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	85	LEU	0	-0.012	-0.011	26.630	-0.009	-0.009	0.000	0.000	0.000	0.000
40	B	86	ASP	-1	-0.805	-0.889	28.980	-0.039	-0.039	0.000	0.000	0.000	0.000
41	B	87	LEU	0	-0.029	-0.019	23.639	-0.007	-0.007	0.000	0.000	0.000	0.000
42	B	88	LEU	0	0.000	0.017	21.842	-0.012	-0.012	0.000	0.000	0.000	0.000
43	B	89	PRO	0	0.029	0.009	23.652	-0.015	-0.015	0.000	0.000	0.000	0.000
44	B	90	ASP	-1	-0.783	-0.867	25.126	-0.076	-0.076	0.000	0.000	0.000	0.000
45	B	91	THR	0	-0.015	-0.027	18.722	-0.008	-0.008	0.000	0.000	0.000	0.000
46	B	92	TYR	0	-0.034	-0.015	20.589	-0.019	-0.019	0.000	0.000	0.000	0.000
47	B	93	GLN	0	0.042	0.018	22.357	-0.022	-0.022	0.000	0.000	0.000	0.000
48	B	94	HIS	0	0.013	0.015	18.833	0.001	0.001	0.000	0.000	0.000	0.000
49	B	95	LEU	0	0.017	0.001	15.667	-0.016	-0.016	0.000	0.000	0.000	0.000
50	B	96	ARG	1	0.888	0.946	19.205	0.108	0.108	0.000	0.000	0.000	0.000
51	B	97	THR	0	-0.034	-0.019	22.139	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	98	ILE	0	-0.021	-0.003	15.668	0.000	0.000	0.000	0.000	0.000	0.000
53	B	99	LEU	0	-0.043	-0.036	16.933	-0.013	-0.013	0.000	0.000	0.000	0.000
54	B	100	SER	0	0.003	0.016	19.499	0.000	0.000	0.000	0.000	0.000	0.000
55	B	101	ARG	1	0.909	0.948	20.533	0.130	0.130	0.000	0.000	0.000	0.000
56	B	102	TYR	0	-0.054	-0.060	15.962	0.005	0.005	0.000	0.000	0.000	0.000
57	B	103	GLU	-1	-0.864	-0.918	19.243	-0.230	-0.230	0.000	0.000	0.000	0.000
58	B	104	GLY	0	0.002	0.019	21.969	0.006	0.006	0.000	0.000	0.000	0.000
59	B	105	LYS	1	0.869	0.951	18.530	0.190	0.190	0.000	0.000	0.000	0.000
60	B	106	MET	0	0.000	-0.018	15.255	-0.019	-0.019	0.000	0.000	0.000	0.000
61	B	107	GLU	-1	-0.936	-0.952	14.043	-0.488	-0.488	0.000	0.000	0.000	0.000
62	B	108	THR	0	0.063	0.022	12.271	-0.071	-0.071	0.000	0.000	0.000	0.000
63	B	109	LEU	0	-0.062	-0.024	11.691	-0.029	-0.029	0.000	0.000	0.000	0.000
64	B	110	GLY	0	0.006	0.000	10.548	-0.043	-0.043	0.000	0.000	0.000	0.000
65	B	111	GLU	-1	-0.843	-0.940	7.680	-1.005	-1.005	0.000	0.000	0.000	0.000
66	B	112	ASN	0	-0.018	0.009	6.580	-0.200	-0.200	0.000	0.000	0.000	0.000
67	B	113	GLU	-1	-0.820	-0.899	3.346	-0.675	-0.098	0.032	-0.130	-0.479	0.000
68	B	114	TYR	0	-0.030	-0.047	4.946	0.014	0.077	-0.001	-0.002	-0.060	0.000
69	B	115	PHE	0	0.058	0.010	7.393	0.044	0.044	0.000	0.000	0.000	0.000
70	B	116	ARG	1	0.847	0.924	2.503	2.094	3.159	0.895	-0.572	-1.388	-0.004
71	B	117	VAL	0	-0.022	0.000	3.778	-0.181	0.019	0.003	-0.043	-0.160	0.000
72	B	118	PHE	0	-0.016	-0.003	6.239	0.083	0.083	0.000	0.000	0.000	0.000
73	B	119	MET	0	0.028	0.006	9.895	0.088	0.088	0.000	0.000	0.000	0.000
74	B	120	GLU	-1	-0.901	-0.948	6.668	-0.911	-0.911	0.000	0.000	0.000	0.000
75	B	121	ASN	0	0.004	0.004	9.768	0.146	0.146	0.000	0.000	0.000	0.000
76	B	122	LEU	0	0.038	0.012	11.443	0.044	0.044	0.000	0.000	0.000	0.000
77	B	123	MET	0	-0.024	0.000	13.332	0.066	0.066	0.000	0.000	0.000	0.000
78	B	124	LYS	1	0.877	0.937	12.174	-0.051	-0.051	0.000	0.000	0.000	0.000
79	B	125	LYS	1	0.827	0.898	13.878	-0.063	-0.063	0.000	0.000	0.000	0.000
80	B	126	THR	0	0.021	0.007	17.186	0.011	0.011	0.000	0.000	0.000	0.000
81	B	127	LYS	1	0.947	0.981	14.824	0.227	0.227	0.000	0.000	0.000	0.000
82	B	128	GLN	0	0.018	0.023	16.719	0.028	0.028	0.000	0.000	0.000	0.000
83	B	129	THR	0	0.031	0.005	20.106	0.011	0.011	0.000	0.000	0.000	0.000
84	B	130	ILE	0	-0.031	-0.027	21.822	0.002	0.002	0.000	0.000	0.000	0.000
85	B	131	SER	0	-0.060	-0.045	21.849	0.001	0.001	0.000	0.000	0.000	0.000
86	B	132	LEU	0	0.003	0.005	24.205	0.005	0.005	0.000	0.000	0.000	0.000
87	B	133	PHE	0	0.053	0.023	26.037	0.003	0.003	0.000	0.000	0.000	0.000
88	B	134	LYS	1	0.815	0.904	25.346	0.015	0.015	0.000	0.000	0.000	0.000
89	B	135	GLU	-1	-0.817	-0.889	25.997	0.001	0.001	0.000	0.000	0.000	0.000
90	B	136	GLY	0	-0.016	-0.014	29.474	0.005	0.005	0.000	0.000	0.000	0.000
91	B	137	LYS	1	0.880	0.932	31.136	0.001	0.001	0.000	0.000	0.000	0.000
92	B	138	GLU	-1	-0.822	-0.925	33.916	0.005	0.005	0.000	0.000	0.000	0.000
93	B	139	ARG	1	0.948	0.980	31.971	-0.024	-0.024	0.000	0.000	0.000	0.000
94	B	140	MET	0	-0.069	-0.007	28.612	0.005	0.005	0.000	0.000	0.000	0.000
95	B	141	TYR	0	0.009	-0.011	33.710	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	142	GLU	-1	-0.902	-0.936	36.994	0.018	0.018	0.000	0.000	0.000	0.000
97	B	143	GLU	-1	-0.762	-0.866	35.777	0.018	0.018	0.000	0.000	0.000	0.000
98	B	144	ASN	0	-0.067	-0.044	35.807	0.003	0.003	0.000	0.000	0.000	0.000
99	B	145	SER	0	-0.004	0.010	33.964	0.006	0.006	0.000	0.000	0.000	0.000
100	B	146	GLN	0	0.081	0.019	30.164	0.003	0.003	0.000	0.000	0.000	0.000
101	B	147	PRO	0	-0.021	-0.006	29.055	0.003	0.003	0.000	0.000	0.000	0.000
102	B	148	ARG	1	0.831	0.907	28.991	-0.009	-0.009	0.000	0.000	0.000	0.000
103	B	149	ARG	1	0.820	0.885	27.045	-0.052	-0.052	0.000	0.000	0.000	0.000
104	B	150	ASN	0	-0.045	-0.036	25.063	0.012	0.012	0.000	0.000	0.000	0.000
105	B	151	LEU	0	0.031	0.016	25.104	0.001	0.001	0.000	0.000	0.000	0.000
106	B	152	THR	0	-0.014	0.011	26.360	-0.005	-0.005	0.000	0.000	0.000	0.000
107	B	153	LYS	1	0.874	0.949	20.289	-0.115	-0.115	0.000	0.000	0.000	0.000
108	B	154	LEU	0	-0.020	-0.023	19.746	0.005	0.005	0.000	0.000	0.000	0.000
109	B	155	SER	0	-0.023	-0.012	21.922	-0.010	-0.010	0.000	0.000	0.000	0.000
110	B	156	LEU	0	-0.004	0.007	23.064	-0.005	-0.005	0.000	0.000	0.000	0.000
111	B	157	ILE	0	-0.051	-0.015	17.102	0.000	0.000	0.000	0.000	0.000	0.000
112	B	158	PHE	0	0.007	-0.017	18.632	-0.008	-0.008	0.000	0.000	0.000	0.000
113	B	159	SER	0	0.020	0.018	20.367	-0.012	-0.012	0.000	0.000	0.000	0.000
114	B	160	HIS	0	-0.012	-0.011	18.336	-0.011	-0.011	0.000	0.000	0.000	0.000
115	B	161	MET	0	-0.016	-0.002	14.688	-0.006	-0.006	0.000	0.000	0.000	0.000
116	B	162	LEU	0	-0.033	0.006	16.776	-0.018	-0.018	0.000	0.000	0.000	0.000
117	B	163	ALA	0	-0.001	-0.005	19.394	-0.008	-0.008	0.000	0.000	0.000	0.000
118	B	164	GLU	-1	-0.773	-0.852	12.897	0.041	0.041	0.000	0.000	0.000	0.000
119	B	165	LEU	0	-0.002	-0.004	14.336	-0.013	-0.013	0.000	0.000	0.000	0.000
120	B	166	LYS	1	0.780	0.863	16.375	0.055	0.055	0.000	0.000	0.000	0.000
121	B	167	GLY	0	-0.001	0.013	18.649	0.001	0.001	0.000	0.000	0.000	0.000
122	B	168	ILE	0	-0.034	-0.017	12.465	0.004	0.004	0.000	0.000	0.000	0.000
123	B	169	PHE	0	-0.009	-0.007	12.527	-0.027	-0.027	0.000	0.000	0.000	0.000
124	B	170	PRO	0	0.073	0.053	17.582	0.003	0.003	0.000	0.000	0.000	0.000
125	B	171	SER	0	-0.017	-0.025	21.239	-0.007	-0.007	0.000	0.000	0.000	0.000
126	B	172	GLY	0	0.013	0.014	20.151	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	173	LEU	0	-0.006	-0.019	18.923	-0.025	-0.025	0.000	0.000	0.000	0.000
128	B	174	PHE	0	-0.021	0.000	11.202	0.004	0.004	0.000	0.000	0.000	0.000
129	B	175	GLN	0	0.005	-0.011	16.222	0.016	0.016	0.000	0.000	0.000	0.000
130	B	176	GLY	0	0.018	0.001	13.511	0.025	0.025	0.000	0.000	0.000	0.000
131	B	177	ASP	-1	-0.875	-0.911	13.967	-0.095	-0.095	0.000	0.000	0.000	0.000
132	B	178	THR	0	0.005	-0.016	14.795	0.026	0.026	0.000	0.000	0.000	0.000
133	B	179	PHE	0	-0.028	-0.010	16.726	0.011	0.011	0.000	0.000	0.000	0.000
134	B	180	ARG	1	0.930	0.960	18.606	0.020	0.020	0.000	0.000	0.000	0.000
135	B	181	ILE	0	-0.018	0.003	17.744	0.000	0.000	0.000	0.000	0.000	0.000
136	B	182	THR	0	-0.057	-0.063	21.507	-0.006	-0.006	0.000	0.000	0.000	0.000
137	B	183	LYS	1	0.824	0.926	24.320	-0.065	-0.065	0.000	0.000	0.000	0.000
138	B	184	ALA	0	0.077	0.029	24.524	0.007	0.007	0.000	0.000	0.000	0.000
139	B	185	ASP	-1	-0.825	-0.932	25.380	0.078	0.078	0.000	0.000	0.000	0.000
140	B	186	ALA	0	0.031	0.014	21.823	0.009	0.009	0.000	0.000	0.000	0.000
141	B	187	ALA	0	-0.032	-0.024	20.897	0.013	0.013	0.000	0.000	0.000	0.000
142	B	188	GLU	-1	-0.812	-0.886	20.827	0.070	0.070	0.000	0.000	0.000	0.000
143	B	189	PHE	0	-0.017	0.008	16.921	0.001	0.001	0.000	0.000	0.000	0.000
144	B	190	TRP	0	-0.008	-0.012	11.798	0.031	0.031	0.000	0.000	0.000	0.000
145	B	191	ARG	1	0.876	0.918	16.199	-0.047	-0.047	0.000	0.000	0.000	0.000
146	B	192	LYS	1	0.863	0.922	17.872	-0.097	-0.097	0.000	0.000	0.000	0.000
147	B	193	ALA	0	-0.021	0.011	15.301	0.006	0.006	0.000	0.000	0.000	0.000
148	B	194	PHE	0	-0.007	-0.028	11.359	0.058	0.058	0.000	0.000	0.000	0.000
149	B	195	GLY	0	0.007	0.021	12.409	-0.028	-0.028	0.000	0.000	0.000	0.000
150	B	196	GLU	-1	-0.936	-0.972	13.892	-0.039	-0.039	0.000	0.000	0.000	0.000
151	B	197	LYS	1	0.775	0.881	5.490	-0.269	-0.269	0.000	0.000	0.000	0.000
152	B	198	THR	0	0.007	0.006	9.874	0.023	0.023	0.000	0.000	0.000	0.000
153	B	199	ILE	0	-0.027	-0.019	5.778	0.010	0.010	0.000	0.000	0.000	0.000
154	B	200	VAL	0	0.029	0.034	6.729	0.024	0.024	0.000	0.000	0.000	0.000
155	B	201	PRO	0	0.031	0.001	4.772	-0.157	-0.085	-0.001	-0.003	-0.068	0.000
156	B	202	TRP	0	0.006	0.001	7.520	-0.154	-0.154	0.000	0.000	0.000	0.000
157	B	203	LYS	1	0.805	0.887	8.310	-1.357	-1.357	0.000	0.000	0.000	0.000
158	B	204	SER	0	0.051	0.036	8.928	-0.118	-0.118	0.000	0.000	0.000	0.000
159	B	205	PHE	0	0.039	0.015	10.790	-0.113	-0.113	0.000	0.000	0.000	0.000
160	B	206	ARG	1	0.965	0.982	12.795	-0.543	-0.543	0.000	0.000	0.000	0.000
161	B	207	GLN	0	-0.060	-0.038	12.964	0.034	0.034	0.000	0.000	0.000	0.000
162	B	208	ALA	0	0.060	0.029	14.311	-0.044	-0.044	0.000	0.000	0.000	0.000
163	B	209	LEU	0	-0.031	-0.018	16.137	-0.042	-0.042	0.000	0.000	0.000	0.000
164	B	210	HIS	0	-0.002	0.013	18.559	-0.021	-0.021	0.000	0.000	0.000	0.000
165	B	211	GLU	-1	-0.899	-0.955	19.420	0.218	0.218	0.000	0.000	0.000	0.000
166	B	212	VAL	0	-0.092	-0.043	21.395	-0.022	-0.022	0.000	0.000	0.000	0.000
167	B	213	HIS	0	-0.052	-0.034	22.601	-0.016	-0.016	0.000	0.000	0.000	0.000
168	B	214	PRO	0	0.008	0.015	22.926	0.017	0.017	0.000	0.000	0.000	0.000
169	B	215	ILE	0	-0.039	-0.017	19.824	-0.005	-0.005	0.000	0.000	0.000	0.000
170	B	216	SER	0	-0.013	-0.034	24.006	0.005	0.005	0.000	0.000	0.000	0.000
171	B	217	SER	0	-0.009	-0.005	25.387	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	218	GLY	0	0.049	0.015	22.032	0.015	0.015	0.000	0.000	0.000	0.000
173	B	219	LEU	0	0.008	-0.002	22.003	0.017	0.017	0.000	0.000	0.000	0.000
174	B	220	GLU	-1	-0.810	-0.874	23.806	0.179	0.179	0.000	0.000	0.000	0.000
175	B	221	ALA	0	0.047	0.021	19.355	0.005	0.005	0.000	0.000	0.000	0.000
176	B	222	MET	0	-0.024	-0.016	17.164	0.035	0.035	0.000	0.000	0.000	0.000
177	B	223	ALA	0	0.013	0.014	20.178	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	224	LEU	0	0.021	0.026	19.597	-0.007	-0.007	0.000	0.000	0.000	0.000
179	B	225	LYS	1	0.818	0.890	13.812	-0.424	-0.424	0.000	0.000	0.000	0.000
180	B	226	SER	0	-0.112	-0.072	17.718	-0.018	-0.018	0.000	0.000	0.000	0.000
181	B	227	THR	0	-0.046	-0.023	19.944	-0.030	-0.030	0.000	0.000	0.000	0.000
182	B	228	ILE	0	0.012	0.004	15.927	-0.016	-0.016	0.000	0.000	0.000	0.000
183	B	229	ASP	-1	-0.716	-0.831	13.555	0.350	0.350	0.000	0.000	0.000	0.000
184	B	230	LEU	0	-0.023	-0.008	15.476	-0.023	-0.023	0.000	0.000	0.000	0.000
185	B	231	THR	0	-0.046	-0.060	12.786	-0.021	-0.021	0.000	0.000	0.000	0.000
186	B	232	CYS	0	-0.089	-0.054	14.277	-0.034	-0.034	0.000	0.000	0.000	0.000
187	B	233	ASN	0	-0.005	-0.003	9.684	0.053	0.053	0.000	0.000	0.000	0.000
188	B	234	ASP	-1	-0.750	-0.847	9.214	0.818	0.818	0.000	0.000	0.000	0.000
189	B	235	TYR	0	-0.042	-0.022	3.693	0.173	0.771	0.015	-0.196	-0.416	-0.001
190	B	236	ILE	0	0.009	0.015	8.812	-0.101	-0.101	0.000	0.000	0.000	0.000
191	B	237	SER	0	0.007	-0.028	10.409	0.028	0.028	0.000	0.000	0.000	0.000
192	B	238	VAL	0	0.047	0.016	11.680	0.006	0.006	0.000	0.000	0.000	0.000
193	B	239	PHE	0	0.018	0.019	14.427	-0.011	-0.011	0.000	0.000	0.000	0.000
194	B	240	GLU	-1	-0.784	-0.872	12.862	0.215	0.215	0.000	0.000	0.000	0.000
195	B	241	PHE	0	0.039	0.017	15.735	0.001	0.001	0.000	0.000	0.000	0.000
196	B	242	ASP	-1	-0.736	-0.809	17.414	0.047	0.047	0.000	0.000	0.000	0.000
197	B	243	ILE	0	-0.010	0.000	18.930	-0.006	-0.006	0.000	0.000	0.000	0.000
198	B	244	PHE	0	0.009	0.001	20.012	-0.005	-0.005	0.000	0.000	0.000	0.000
199	B	245	THR	0	-0.024	-0.036	20.982	-0.011	-0.011	0.000	0.000	0.000	0.000
200	B	246	ARG	1	0.784	0.878	23.184	-0.053	-0.053	0.000	0.000	0.000	0.000
201	B	247	LEU	0	-0.048	-0.002	23.631	-0.007	-0.007	0.000	0.000	0.000	0.000
202	B	248	PHE	0	0.010	0.011	24.456	-0.005	-0.005	0.000	0.000	0.000	0.000
203	B	249	GLN	0	0.006	0.035	27.400	0.001	0.001	0.000	0.000	0.000	0.000
204	B	250	PRO	0	-0.004	-0.007	28.683	-0.003	-0.003	0.000	0.000	0.000	0.000
205	B	251	TRP	0	0.080	0.019	20.641	0.004	0.004	0.000	0.000	0.000	0.000
206	B	252	SER	0	0.007	-0.007	27.320	0.007	0.007	0.000	0.000	0.000	0.000
207	B	253	SER	0	-0.035	-0.038	29.629	0.000	0.000	0.000	0.000	0.000	0.000
208	B	254	LEU	0	-0.011	0.018	22.385	0.002	0.002	0.000	0.000	0.000	0.000
209	B	255	LEU	0	0.054	0.025	22.437	-0.003	-0.003	0.000	0.000	0.000	0.000
210	B	256	ARG	1	0.998	1.003	26.484	-0.089	-0.089	0.000	0.000	0.000	0.000
211	B	257	ASN	0	-0.013	0.021	29.037	-0.008	-0.008	0.000	0.000	0.000	0.000
212	B	258	TRP	0	0.019	-0.008	24.209	-0.003	-0.003	0.000	0.000	0.000	0.000
213	B	259	ASN	0	0.039	0.001	27.815	0.002	0.002	0.000	0.000	0.000	0.000
214	B	260	SER	0	-0.028	-0.018	29.771	-0.005	-0.005	0.000	0.000	0.000	0.000
215	B	261	LEU	0	-0.043	-0.020	30.411	-0.007	-0.007	0.000	0.000	0.000	0.000
216	B	262	ALA	0	-0.034	-0.034	27.330	-0.004	-0.004	0.000	0.000	0.000	0.000
217	B	263	VAL	0	-0.053	0.000	27.010	0.000	0.000	0.000	0.000	0.000	0.000
218	B	264	THR	0	-0.035	-0.031	29.523	-0.005	-0.005	0.000	0.000	0.000	0.000
219	B	265	HIS	0	0.051	0.039	32.692	-0.005	-0.005	0.000	0.000	0.000	0.000
220	B	266	PRO	0	-0.023	-0.018	33.585	0.001	0.001	0.000	0.000	0.000	0.000
221	B	267	GLY	0	0.014	0.005	35.689	-0.004	-0.004	0.000	0.000	0.000	0.000
222	B	268	TYR	0	0.004	0.020	24.898	-0.005	-0.005	0.000	0.000	0.000	0.000
223	B	269	MET	0	-0.061	-0.036	30.576	0.002	0.002	0.000	0.000	0.000	0.000
224	B	270	ALA	0	0.003	0.003	24.964	-0.005	-0.005	0.000	0.000	0.000	0.000
225	B	271	PHE	0	0.032	-0.007	19.948	-0.005	-0.005	0.000	0.000	0.000	0.000
226	B	272	LEU	0	-0.016	0.006	25.918	-0.006	-0.006	0.000	0.000	0.000	0.000
227	B	273	THR	0	0.006	-0.031	28.794	-0.002	-0.002	0.000	0.000	0.000	0.000
228	B	274	TYR	0	0.047	0.021	30.622	0.002	0.002	0.000	0.000	0.000	0.000
229	B	275	ASP	-1	-0.772	-0.861	33.742	0.013	0.013	0.000	0.000	0.000	0.000
230	B	276	GLU	-1	-0.725	-0.825	30.801	0.043	0.043	0.000	0.000	0.000	0.000
231	B	277	VAL	0	-0.016	0.000	33.349	0.002	0.002	0.000	0.000	0.000	0.000
232	B	278	LYS	1	0.903	0.955	35.942	-0.017	-0.017	0.000	0.000	0.000	0.000
233	B	279	ALA	0	0.039	0.011	37.845	0.000	0.000	0.000	0.000	0.000	0.000
234	B	280	ARG	1	0.830	0.899	33.798	-0.056	-0.056	0.000	0.000	0.000	0.000
235	B	281	LEU	0	0.020	0.013	38.819	0.002	0.002	0.000	0.000	0.000	0.000
236	B	282	GLN	0	0.047	0.033	41.420	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	283	LYS	1	0.740	0.866	40.018	-0.043	-0.043	0.000	0.000	0.000	0.000
238	B	284	PHE	0	-0.032	-0.012	41.453	0.001	0.001	0.000	0.000	0.000	0.000
239	B	285	ILE	0	0.008	0.010	46.320	0.000	0.000	0.000	0.000	0.000	0.000
240	B	286	HIS	0	0.030	0.019	48.047	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	287	LYS	1	0.813	0.912	46.947	-0.036	-0.036	0.000	0.000	0.000	0.000
242	B	288	PRO	0	0.057	0.033	47.563	0.002	0.002	0.000	0.000	0.000	0.000
243	B	289	GLY	0	0.074	0.046	45.923	0.001	0.001	0.000	0.000	0.000	0.000
244	B	290	SER	0	-0.072	-0.046	43.685	0.003	0.003	0.000	0.000	0.000	0.000
245	B	291	TYR	0	-0.046	-0.040	37.752	-0.001	-0.001	0.000	0.000	0.000	0.000
246	B	292	ILE	0	-0.046	-0.009	35.256	0.003	0.003	0.000	0.000	0.000	0.000
247	B	293	PHE	0	-0.001	-0.001	31.382	-0.005	-0.005	0.000	0.000	0.000	0.000
248	B	294	ARG	1	0.888	0.965	29.200	-0.031	-0.031	0.000	0.000	0.000	0.000
249	B	295	LEU	0	0.078	0.034	23.112	-0.004	-0.004	0.000	0.000	0.000	0.000
250	B	296	SER	0	-0.024	-0.011	27.287	-0.007	-0.007	0.000	0.000	0.000	0.000
251	B	297	CYS	0	-0.005	-0.014	25.325	0.000	0.000	0.000	0.000	0.000	0.000
252	B	298	THR	0	0.002	0.003	25.634	-0.004	-0.004	0.000	0.000	0.000	0.000
253	B	299	ARG	1	0.894	0.944	27.319	-0.020	-0.020	0.000	0.000	0.000	0.000
254	B	300	LEU	0	0.058	0.036	20.989	0.006	0.006	0.000	0.000	0.000	0.000
255	B	301	GLY	0	0.060	0.028	24.608	-0.003	-0.003	0.000	0.000	0.000	0.000
256	B	302	GLN	0	-0.009	0.019	25.065	-0.004	-0.004	0.000	0.000	0.000	0.000
257	B	303	TRP	0	0.005	-0.020	27.957	0.000	0.000	0.000	0.000	0.000	0.000
258	B	304	ALA	0	-0.024	-0.030	30.440	-0.006	-0.006	0.000	0.000	0.000	0.000
259	B	305	ILE	0	0.015	0.016	32.711	0.004	0.004	0.000	0.000	0.000	0.000
260	B	306	GLY	0	-0.007	-0.018	35.739	-0.004	-0.004	0.000	0.000	0.000	0.000
261	B	307	TYR	0	-0.008	-0.013	38.248	0.003	0.003	0.000	0.000	0.000	0.000
262	B	308	VAL	0	0.002	0.019	41.808	-0.002	-0.002	0.000	0.000	0.000	0.000
263	B	309	THR	0	-0.030	-0.051	45.262	0.001	0.001	0.000	0.000	0.000	0.000
264	B	310	ALA	0	0.015	-0.011	48.107	0.000	0.000	0.000	0.000	0.000	0.000
265	B	311	ASP	-1	-0.830	-0.872	50.685	0.016	0.016	0.000	0.000	0.000	0.000
266	B	312	GLY	0	0.015	0.024	50.309	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	313	ASN	0	-0.044	-0.029	46.858	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	314	ILE	0	-0.033	-0.012	41.121	0.002	0.002	0.000	0.000	0.000	0.000
269	B	315	LEU	0	0.010	0.019	42.139	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	316	GLN	0	0.003	-0.030	35.293	0.004	0.004	0.000	0.000	0.000	0.000
271	B	317	THR	0	0.007	0.014	37.472	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	318	ILE	0	-0.024	-0.013	32.268	0.003	0.003	0.000	0.000	0.000	0.000
273	B	319	PRO	0	-0.033	-0.008	33.489	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	320	HIS	0	0.012	0.006	34.656	0.002	0.002	0.000	0.000	0.000	0.000
275	B	321	ASN	0	0.000	-0.010	35.804	0.001	0.001	0.000	0.000	0.000	0.000
276	B	322	LYS	1	0.879	0.937	35.962	-0.034	-0.034	0.000	0.000	0.000	0.000
277	B	323	PRO	0	0.016	0.016	33.013	0.001	0.001	0.000	0.000	0.000	0.000
278	B	324	LEU	0	0.038	0.009	31.497	-0.003	-0.003	0.000	0.000	0.000	0.000
279	B	325	PHE	0	0.055	0.025	32.418	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	326	GLN	0	0.009	-0.006	36.323	0.000	0.000	0.000	0.000	0.000	0.000
281	B	327	ALA	0	-0.056	-0.031	36.607	-0.003	-0.003	0.000	0.000	0.000	0.000
282	B	328	LEU	0	0.007	-0.003	35.469	-0.002	-0.002	0.000	0.000	0.000	0.000
283	B	329	ILE	0	0.009	0.005	39.316	-0.002	-0.002	0.000	0.000	0.000	0.000
284	B	330	ASP	-1	-0.788	-0.860	41.889	0.033	0.033	0.000	0.000	0.000	0.000
285	B	331	GLY	0	0.100	0.044	42.292	-0.002	-0.002	0.000	0.000	0.000	0.000
286	B	332	PHE	0	-0.069	-0.033	43.292	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	333	ARG	1	0.887	0.934	44.910	-0.038	-0.038	0.000	0.000	0.000	0.000
288	B	334	GLU	-1	-0.923	-0.966	44.908	0.026	0.026	0.000	0.000	0.000	0.000
289	B	335	GLY	0	0.000	0.014	47.537	-0.002	-0.002	0.000	0.000	0.000	0.000
290	B	336	PHE	0	-0.033	-0.022	43.943	0.000	0.000	0.000	0.000	0.000	0.000
291	B	337	TYR	0	-0.072	-0.057	40.067	0.001	0.001	0.000	0.000	0.000	0.000
292	B	338	LEU	0	0.024	0.028	42.907	0.002	0.002	0.000	0.000	0.000	0.000
293	B	339	PHE	0	0.000	-0.009	43.897	0.002	0.002	0.000	0.000	0.000	0.000
294	B	340	PRO	0	0.004	0.027	38.488	-0.001	-0.001	0.000	0.000	0.000	0.000
295	B	341	ASP	-1	-0.776	-0.905	37.609	0.052	0.052	0.000	0.000	0.000	0.000
296	B	342	GLY	0	0.041	0.018	39.652	0.000	0.000	0.000	0.000	0.000	0.000
297	B	343	ARG	1	0.893	0.958	37.376	-0.064	-0.064	0.000	0.000	0.000	0.000
298	B	344	ASN	0	0.025	-0.003	43.783	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	345	GLN	0	0.027	0.012	44.299	0.000	0.000	0.000	0.000	0.000	0.000
300	B	346	ASN	0	0.057	0.044	41.226	0.004	0.004	0.000	0.000	0.000	0.000
301	B	347	PRO	0	-0.016	-0.006	37.565	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	348	ASP	-1	-0.788	-0.865	40.296	0.050	0.050	0.000	0.000	0.000	0.000
303	B	349	LEU	0	-0.056	-0.038	35.999	0.003	0.003	0.000	0.000	0.000	0.000
304	B	350	THR	0	-0.063	-0.044	39.410	0.000	0.000	0.000	0.000	0.000	0.000
305	B	351	GLY	0	-0.060	-0.016	39.150	0.003	0.003	0.000	0.000	0.000	0.000

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