FMO DATABASE

FMODB ID: 9MGL2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4744995.934859
FMO2-HF: Nuclear repulsion	4620903.733884
FMO2-HF: Total energy	-124092.200975
FMO2-MP2: Total energy	-124454.201321

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.
-4.639	0.194	0.458	-1.977	-3.314	-0.009

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 : -0.004 / q_NPA : -0.020

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	0.023	0.013	3.593	-1.425	-0.126	0.007	-0.648	-0.659	0.001
4	B	50	THR	0	0.010	-0.019	6.101	0.079	0.079	0.000	0.000	0.000	0.000
5	B	51	VAL	0	-0.070	-0.014	7.699	0.177	0.177	0.000	0.000	0.000	0.000
6	B	52	ASP	-1	-0.767	-0.892	10.330	-0.481	-0.481	0.000	0.000	0.000	0.000
7	B	53	LYS	1	0.935	0.953	13.840	0.282	0.282	0.000	0.000	0.000	0.000
8	B	54	LYS	1	0.965	0.992	16.166	0.381	0.381	0.000	0.000	0.000	0.000
9	B	55	MET	0	-0.017	0.013	9.679	0.100	0.100	0.000	0.000	0.000	0.000
10	B	56	VAL	0	0.044	0.026	14.843	0.039	0.039	0.000	0.000	0.000	0.000
11	B	57	GLU	-1	-0.839	-0.915	16.631	-0.179	-0.179	0.000	0.000	0.000	0.000
12	B	58	LYS	1	0.858	0.925	17.543	0.223	0.223	0.000	0.000	0.000	0.000
13	B	59	CYS	0	-0.002	-0.021	16.108	0.039	0.039	0.000	0.000	0.000	0.000
14	B	60	TRP	0	0.060	0.022	18.173	0.031	0.031	0.000	0.000	0.000	0.000
15	B	61	LYS	1	0.985	0.998	21.271	0.160	0.160	0.000	0.000	0.000	0.000
16	B	62	LEU	0	-0.124	-0.055	17.944	0.018	0.018	0.000	0.000	0.000	0.000
17	B	63	MET	0	0.051	0.023	19.035	0.024	0.024	0.000	0.000	0.000	0.000
18	B	64	ASP	-1	-0.879	-0.935	22.577	-0.084	-0.084	0.000	0.000	0.000	0.000
19	B	65	LYS	1	0.839	0.927	24.873	0.070	0.070	0.000	0.000	0.000	0.000
20	B	66	VAL	0	0.010	0.000	22.384	0.011	0.011	0.000	0.000	0.000	0.000
21	B	67	VAL	0	0.058	0.035	25.711	0.011	0.011	0.000	0.000	0.000	0.000
22	B	68	ARG	1	0.977	0.990	28.146	0.077	0.077	0.000	0.000	0.000	0.000
23	B	69	LEU	0	-0.089	-0.041	27.032	0.004	0.004	0.000	0.000	0.000	0.000
24	B	70	CYS	0	-0.054	-0.039	27.793	0.009	0.009	0.000	0.000	0.000	0.000
25	B	71	GLN	0	0.023	0.020	30.753	0.002	0.002	0.000	0.000	0.000	0.000
26	B	72	ASN	0	-0.028	0.002	33.753	0.002	0.002	0.000	0.000	0.000	0.000
27	B	73	PRO	0	0.078	0.022	35.776	0.003	0.003	0.000	0.000	0.000	0.000
28	B	74	LYS	1	0.926	0.969	37.720	0.011	0.011	0.000	0.000	0.000	0.000
29	B	75	LEU	0	-0.040	-0.005	31.867	0.003	0.003	0.000	0.000	0.000	0.000
30	B	76	ALA	0	0.011	0.024	36.035	0.003	0.003	0.000	0.000	0.000	0.000
31	B	77	LEU	0	-0.060	-0.024	31.105	0.003	0.003	0.000	0.000	0.000	0.000
32	B	78	LYS	1	0.964	0.991	32.830	-0.017	-0.017	0.000	0.000	0.000	0.000
33	B	79	ASN	0	0.002	0.002	34.290	0.002	0.002	0.000	0.000	0.000	0.000
34	B	80	SER	0	0.001	0.000	33.739	0.000	0.000	0.000	0.000	0.000	0.000
35	B	81	PRO	0	-0.023	0.008	29.638	0.001	0.001	0.000	0.000	0.000	0.000
36	B	82	PRO	0	-0.060	-0.039	26.360	0.005	0.005	0.000	0.000	0.000	0.000
37	B	83	TYR	0	0.105	0.038	28.250	0.002	0.002	0.000	0.000	0.000	0.000
38	B	84	ILE	0	0.025	0.000	23.779	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	85	LEU	0	-0.032	-0.027	26.751	-0.008	-0.008	0.000	0.000	0.000	0.000
40	B	86	ASP	-1	-0.834	-0.900	28.660	-0.036	-0.036	0.000	0.000	0.000	0.000
41	B	87	LEU	0	-0.038	-0.021	23.509	-0.006	-0.006	0.000	0.000	0.000	0.000
42	B	88	LEU	0	-0.013	0.003	21.608	-0.011	-0.011	0.000	0.000	0.000	0.000
43	B	89	PRO	0	0.030	0.017	23.368	-0.015	-0.015	0.000	0.000	0.000	0.000
44	B	90	ASP	-1	-0.866	-0.933	24.887	-0.064	-0.064	0.000	0.000	0.000	0.000
45	B	91	THR	0	-0.063	-0.053	18.564	-0.007	-0.007	0.000	0.000	0.000	0.000
46	B	92	TYR	0	-0.033	-0.018	20.309	-0.016	-0.016	0.000	0.000	0.000	0.000
47	B	93	GLN	0	0.020	0.005	22.085	-0.022	-0.022	0.000	0.000	0.000	0.000
48	B	94	HIS	0	0.015	0.008	18.589	0.002	0.002	0.000	0.000	0.000	0.000
49	B	95	LEU	0	0.011	-0.004	15.502	-0.015	-0.015	0.000	0.000	0.000	0.000
50	B	96	ARG	1	0.900	0.956	19.050	0.108	0.108	0.000	0.000	0.000	0.000
51	B	97	THR	0	-0.020	-0.003	22.007	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	98	ILE	0	-0.019	-0.006	15.710	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	99	LEU	0	-0.055	-0.042	16.644	-0.014	-0.014	0.000	0.000	0.000	0.000
54	B	100	SER	0	-0.004	0.016	19.458	-0.004	-0.004	0.000	0.000	0.000	0.000
55	B	101	ARG	1	0.884	0.953	20.668	0.137	0.137	0.000	0.000	0.000	0.000
56	B	102	TYR	0	-0.071	-0.048	16.080	0.007	0.007	0.000	0.000	0.000	0.000
57	B	103	GLU	-1	-0.891	-0.936	19.574	-0.209	-0.209	0.000	0.000	0.000	0.000
58	B	104	GLY	0	0.010	0.023	21.818	0.006	0.006	0.000	0.000	0.000	0.000
59	B	105	LYS	1	0.913	0.970	18.393	0.199	0.199	0.000	0.000	0.000	0.000
60	B	106	MET	0	-0.002	-0.029	15.968	-0.018	-0.018	0.000	0.000	0.000	0.000
61	B	107	GLU	-1	-0.933	-0.948	13.579	-0.498	-0.498	0.000	0.000	0.000	0.000
62	B	108	THR	0	0.047	0.017	12.234	-0.054	-0.054	0.000	0.000	0.000	0.000
63	B	109	LEU	0	-0.056	-0.023	11.801	-0.038	-0.038	0.000	0.000	0.000	0.000
64	B	110	GLY	0	0.023	-0.002	10.624	-0.039	-0.039	0.000	0.000	0.000	0.000
65	B	111	GLU	-1	-0.889	-0.955	7.668	-0.978	-0.978	0.000	0.000	0.000	0.000
66	B	112	ASN	0	-0.028	0.001	6.896	-0.119	-0.119	0.000	0.000	0.000	0.000
67	B	113	GLU	-1	-0.946	-0.978	3.121	-1.777	-0.577	0.090	-0.483	-0.807	-0.003
68	B	114	TYR	0	-0.009	-0.034	4.916	-0.043	0.013	-0.001	-0.002	-0.053	0.000
69	B	115	PHE	0	0.051	0.005	7.358	0.046	0.046	0.000	0.000	0.000	0.000
70	B	116	ARG	1	0.930	0.966	3.235	1.712	2.514	0.175	-0.249	-0.729	-0.002
71	B	117	VAL	0	-0.018	0.006	3.824	-0.206	-0.025	0.002	-0.039	-0.143	0.000
72	B	118	PHE	0	-0.030	-0.009	6.144	0.109	0.109	0.000	0.000	0.000	0.000
73	B	119	MET	0	0.022	-0.001	9.668	0.093	0.093	0.000	0.000	0.000	0.000
74	B	120	GLU	-1	-0.903	-0.944	6.238	-0.565	-0.565	0.000	0.000	0.000	0.000
75	B	121	ASN	0	0.023	0.008	9.584	0.157	0.157	0.000	0.000	0.000	0.000
76	B	122	LEU	0	0.045	0.023	11.266	0.045	0.045	0.000	0.000	0.000	0.000
77	B	123	MET	0	-0.011	0.008	12.600	0.072	0.072	0.000	0.000	0.000	0.000
78	B	124	LYS	1	0.888	0.960	12.102	-0.070	-0.070	0.000	0.000	0.000	0.000
79	B	125	LYS	1	0.842	0.901	13.771	-0.096	-0.096	0.000	0.000	0.000	0.000
80	B	126	THR	0	0.008	0.001	16.723	0.010	0.010	0.000	0.000	0.000	0.000
81	B	127	LYS	1	0.946	0.971	15.465	0.187	0.187	0.000	0.000	0.000	0.000
82	B	128	GLN	0	-0.010	-0.004	16.080	0.031	0.031	0.000	0.000	0.000	0.000
83	B	129	THR	0	0.040	0.017	19.884	0.010	0.010	0.000	0.000	0.000	0.000
84	B	130	ILE	0	-0.038	-0.026	21.870	0.001	0.001	0.000	0.000	0.000	0.000
85	B	131	SER	0	-0.062	-0.044	21.758	0.001	0.001	0.000	0.000	0.000	0.000
86	B	132	LEU	0	0.009	0.018	24.052	0.005	0.005	0.000	0.000	0.000	0.000
87	B	133	PHE	0	0.040	0.006	25.810	0.002	0.002	0.000	0.000	0.000	0.000
88	B	134	LYS	1	0.900	0.958	26.173	0.014	0.014	0.000	0.000	0.000	0.000
89	B	135	GLU	-1	-0.962	-0.990	25.478	0.028	0.028	0.000	0.000	0.000	0.000
90	B	136	GLY	0	-0.029	-0.004	29.428	0.004	0.004	0.000	0.000	0.000	0.000
91	B	137	LYS	1	0.902	0.959	31.071	-0.008	-0.008	0.000	0.000	0.000	0.000
92	B	138	GLU	-1	-0.830	-0.934	33.809	0.012	0.012	0.000	0.000	0.000	0.000
93	B	139	ARG	1	1.012	1.007	31.780	-0.036	-0.036	0.000	0.000	0.000	0.000
94	B	140	MET	0	-0.119	-0.038	28.715	0.004	0.004	0.000	0.000	0.000	0.000
95	B	141	TYR	0	-0.033	-0.046	33.402	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	142	GLU	-1	-0.883	-0.925	36.555	0.020	0.020	0.000	0.000	0.000	0.000
97	B	143	GLU	-1	-0.827	-0.920	35.783	0.025	0.025	0.000	0.000	0.000	0.000
98	B	144	ASN	0	-0.082	-0.045	35.945	0.003	0.003	0.000	0.000	0.000	0.000
99	B	145	SER	0	-0.009	0.020	34.114	0.006	0.006	0.000	0.000	0.000	0.000
100	B	146	GLN	0	0.055	-0.001	29.583	0.001	0.001	0.000	0.000	0.000	0.000
101	B	147	PRO	0	-0.015	-0.006	28.835	0.003	0.003	0.000	0.000	0.000	0.000
102	B	148	ARG	1	0.993	1.000	28.762	-0.014	-0.014	0.000	0.000	0.000	0.000
103	B	149	ARG	1	0.972	0.981	25.888	-0.069	-0.069	0.000	0.000	0.000	0.000
104	B	150	ASN	0	-0.034	-0.031	25.049	0.010	0.010	0.000	0.000	0.000	0.000
105	B	151	LEU	0	0.028	0.017	24.868	0.001	0.001	0.000	0.000	0.000	0.000
106	B	152	THR	0	0.014	0.018	25.974	-0.006	-0.006	0.000	0.000	0.000	0.000
107	B	153	LYS	1	0.890	0.964	20.624	-0.124	-0.124	0.000	0.000	0.000	0.000
108	B	154	LEU	0	-0.019	-0.017	19.738	0.006	0.006	0.000	0.000	0.000	0.000
109	B	155	SER	0	-0.021	-0.005	21.928	-0.011	-0.011	0.000	0.000	0.000	0.000
110	B	156	LEU	0	-0.020	-0.008	23.739	-0.006	-0.006	0.000	0.000	0.000	0.000
111	B	157	ILE	0	-0.019	0.012	17.384	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	158	PHE	0	0.031	-0.046	18.563	-0.006	-0.006	0.000	0.000	0.000	0.000
113	B	159	SER	0	0.000	0.003	20.260	-0.014	-0.014	0.000	0.000	0.000	0.000
114	B	160	HIS	0	-0.018	-0.019	18.854	-0.013	-0.013	0.000	0.000	0.000	0.000
115	B	161	MET	0	-0.038	0.029	15.232	-0.007	-0.007	0.000	0.000	0.000	0.000
116	B	162	LEU	0	-0.008	0.015	16.702	-0.019	-0.019	0.000	0.000	0.000	0.000
117	B	163	ALA	0	-0.012	-0.015	19.260	-0.010	-0.010	0.000	0.000	0.000	0.000
118	B	164	GLU	-1	-0.759	-0.859	12.823	0.048	0.048	0.000	0.000	0.000	0.000
119	B	165	LEU	0	0.003	0.006	14.261	-0.014	-0.014	0.000	0.000	0.000	0.000
120	B	166	LYS	1	0.898	0.939	16.117	0.046	0.046	0.000	0.000	0.000	0.000
121	B	167	GLY	0	-0.008	0.011	18.501	0.000	0.000	0.000	0.000	0.000	0.000
122	B	168	ILE	0	-0.016	-0.006	12.580	0.002	0.002	0.000	0.000	0.000	0.000
123	B	169	PHE	0	-0.009	-0.003	12.403	-0.023	-0.023	0.000	0.000	0.000	0.000
124	B	170	PRO	0	0.052	0.046	17.566	0.001	0.001	0.000	0.000	0.000	0.000
125	B	171	SER	0	0.006	-0.024	21.248	-0.005	-0.005	0.000	0.000	0.000	0.000
126	B	172	GLY	0	0.021	0.005	19.915	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	173	LEU	0	-0.012	-0.023	18.728	-0.024	-0.024	0.000	0.000	0.000	0.000
128	B	174	PHE	0	-0.044	-0.024	11.703	0.005	0.005	0.000	0.000	0.000	0.000
129	B	175	GLN	0	0.033	0.009	16.024	0.008	0.008	0.000	0.000	0.000	0.000
130	B	176	GLY	0	0.003	-0.004	13.393	0.024	0.024	0.000	0.000	0.000	0.000
131	B	177	ASP	-1	-0.919	-0.955	14.234	-0.105	-0.105	0.000	0.000	0.000	0.000
132	B	178	THR	0	0.011	0.016	15.308	0.023	0.023	0.000	0.000	0.000	0.000
133	B	179	PHE	0	-0.033	-0.014	16.687	0.014	0.014	0.000	0.000	0.000	0.000
134	B	180	ARG	1	0.946	0.959	18.602	0.021	0.021	0.000	0.000	0.000	0.000
135	B	181	ILE	0	-0.038	-0.002	18.055	0.003	0.003	0.000	0.000	0.000	0.000
136	B	182	THR	0	-0.051	-0.035	21.824	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	183	LYS	1	0.864	0.934	24.937	-0.055	-0.055	0.000	0.000	0.000	0.000
138	B	184	ALA	0	0.094	0.038	25.053	0.005	0.005	0.000	0.000	0.000	0.000
139	B	185	ASP	-1	-0.879	-0.941	25.601	0.069	0.069	0.000	0.000	0.000	0.000
140	B	186	ALA	0	0.005	0.003	22.048	0.008	0.008	0.000	0.000	0.000	0.000
141	B	187	ALA	0	-0.003	-0.012	21.086	0.011	0.011	0.000	0.000	0.000	0.000
142	B	188	GLU	-1	-0.928	-0.968	20.913	0.058	0.058	0.000	0.000	0.000	0.000
143	B	189	PHE	0	-0.028	-0.005	17.201	0.001	0.001	0.000	0.000	0.000	0.000
144	B	190	TRP	0	0.007	-0.001	12.123	0.034	0.034	0.000	0.000	0.000	0.000
145	B	191	ARG	1	0.930	0.984	16.359	-0.037	-0.037	0.000	0.000	0.000	0.000
146	B	192	LYS	1	0.905	0.948	17.780	-0.093	-0.093	0.000	0.000	0.000	0.000
147	B	193	ALA	0	-0.007	0.012	15.485	0.002	0.002	0.000	0.000	0.000	0.000
148	B	194	PHE	0	-0.028	-0.031	11.609	0.047	0.047	0.000	0.000	0.000	0.000
149	B	195	GLY	0	0.012	0.016	12.899	-0.029	-0.029	0.000	0.000	0.000	0.000
150	B	196	GLU	-1	-0.926	-0.975	14.302	-0.052	-0.052	0.000	0.000	0.000	0.000
151	B	197	LYS	1	0.929	0.978	7.308	-0.082	-0.082	0.000	0.000	0.000	0.000
152	B	198	THR	0	0.030	0.014	9.760	0.008	0.008	0.000	0.000	0.000	0.000
153	B	199	ILE	0	-0.028	-0.018	5.753	0.005	0.005	0.000	0.000	0.000	0.000
154	B	200	VAL	0	0.023	0.043	6.860	0.031	0.031	0.000	0.000	0.000	0.000
155	B	201	PRO	0	0.035	0.009	4.781	-0.091	-0.034	-0.001	-0.002	-0.053	0.000
156	B	202	TRP	0	0.035	0.009	7.499	-0.138	-0.138	0.000	0.000	0.000	0.000
157	B	203	LYS	1	0.867	0.928	8.180	-1.476	-1.476	0.000	0.000	0.000	0.000
158	B	204	SER	0	0.057	0.037	9.070	-0.122	-0.122	0.000	0.000	0.000	0.000
159	B	205	PHE	0	0.062	0.028	10.998	-0.105	-0.105	0.000	0.000	0.000	0.000
160	B	206	ARG	1	0.936	0.969	13.091	-0.557	-0.557	0.000	0.000	0.000	0.000
161	B	207	GLN	0	-0.048	-0.034	13.297	0.006	0.006	0.000	0.000	0.000	0.000
162	B	208	ALA	0	0.074	0.043	14.598	-0.042	-0.042	0.000	0.000	0.000	0.000
163	B	209	LEU	0	-0.032	-0.023	16.475	-0.038	-0.038	0.000	0.000	0.000	0.000
164	B	210	HIS	0	0.001	0.012	18.870	-0.024	-0.024	0.000	0.000	0.000	0.000
165	B	211	GLU	-1	-0.917	-0.951	19.671	0.200	0.200	0.000	0.000	0.000	0.000
166	B	212	VAL	0	-0.077	-0.029	21.988	-0.021	-0.021	0.000	0.000	0.000	0.000
167	B	213	HIS	0	-0.080	-0.044	22.893	-0.014	-0.014	0.000	0.000	0.000	0.000
168	B	214	PRO	0	-0.008	0.000	23.330	0.016	0.016	0.000	0.000	0.000	0.000
169	B	215	ILE	0	-0.027	-0.021	20.002	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	216	SER	0	0.020	0.004	24.141	0.001	0.001	0.000	0.000	0.000	0.000
171	B	217	SER	0	-0.019	-0.009	25.469	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	218	GLY	0	0.042	0.014	22.423	0.015	0.015	0.000	0.000	0.000	0.000
173	B	219	LEU	0	0.026	-0.005	22.335	0.018	0.018	0.000	0.000	0.000	0.000
174	B	220	GLU	-1	-0.811	-0.892	24.073	0.178	0.178	0.000	0.000	0.000	0.000
175	B	221	ALA	0	0.048	0.018	19.416	0.005	0.005	0.000	0.000	0.000	0.000
176	B	222	MET	0	-0.048	-0.025	17.437	0.039	0.039	0.000	0.000	0.000	0.000
177	B	223	ALA	0	0.029	0.025	20.348	0.000	0.000	0.000	0.000	0.000	0.000
178	B	224	LEU	0	0.017	0.028	19.458	-0.006	-0.006	0.000	0.000	0.000	0.000
179	B	225	LYS	1	0.933	0.965	13.914	-0.430	-0.430	0.000	0.000	0.000	0.000
180	B	226	SER	0	-0.122	-0.076	17.518	-0.012	-0.012	0.000	0.000	0.000	0.000
181	B	227	THR	0	-0.030	-0.013	19.593	-0.025	-0.025	0.000	0.000	0.000	0.000
182	B	228	ILE	0	0.004	-0.009	16.893	-0.017	-0.017	0.000	0.000	0.000	0.000
183	B	229	ASP	-1	-0.784	-0.882	13.480	0.358	0.358	0.000	0.000	0.000	0.000
184	B	230	LEU	0	-0.037	-0.017	15.885	-0.020	-0.020	0.000	0.000	0.000	0.000
185	B	231	THR	0	-0.025	-0.024	13.186	-0.025	-0.025	0.000	0.000	0.000	0.000
186	B	232	CYS	0	-0.124	-0.063	14.376	-0.033	-0.033	0.000	0.000	0.000	0.000
187	B	233	ASN	0	0.059	0.026	9.444	0.034	0.034	0.000	0.000	0.000	0.000
188	B	234	ASP	-1	-0.921	-0.942	8.816	0.749	0.749	0.000	0.000	0.000	0.000
189	B	235	TYR	0	-0.028	-0.040	3.008	-0.251	0.987	0.186	-0.554	-0.870	-0.005
190	B	236	ILE	0	-0.003	0.009	9.228	-0.100	-0.100	0.000	0.000	0.000	0.000
191	B	237	SER	0	0.014	-0.020	10.930	0.011	0.011	0.000	0.000	0.000	0.000
192	B	238	VAL	0	0.037	0.006	11.921	0.006	0.006	0.000	0.000	0.000	0.000
193	B	239	PHE	0	0.022	0.016	14.510	-0.007	-0.007	0.000	0.000	0.000	0.000
194	B	240	GLU	-1	-0.786	-0.901	13.145	0.232	0.232	0.000	0.000	0.000	0.000
195	B	241	PHE	0	0.009	0.004	16.050	0.003	0.003	0.000	0.000	0.000	0.000
196	B	242	ASP	-1	-0.771	-0.878	17.750	0.043	0.043	0.000	0.000	0.000	0.000
197	B	243	ILE	0	-0.001	0.002	19.341	-0.007	-0.007	0.000	0.000	0.000	0.000
198	B	244	PHE	0	-0.006	-0.003	20.434	-0.004	-0.004	0.000	0.000	0.000	0.000
199	B	245	THR	0	-0.033	-0.032	21.219	-0.011	-0.011	0.000	0.000	0.000	0.000
200	B	246	ARG	1	0.857	0.944	23.743	-0.049	-0.049	0.000	0.000	0.000	0.000
201	B	247	LEU	0	-0.037	-0.011	24.032	-0.006	-0.006	0.000	0.000	0.000	0.000
202	B	248	PHE	0	0.013	0.004	24.692	-0.004	-0.004	0.000	0.000	0.000	0.000
203	B	249	GLN	0	-0.027	0.025	27.678	0.000	0.000	0.000	0.000	0.000	0.000
204	B	250	PRO	0	-0.002	-0.015	29.082	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	251	TRP	0	0.106	0.016	20.984	0.005	0.005	0.000	0.000	0.000	0.000
206	B	252	SER	0	0.044	0.024	27.496	0.007	0.007	0.000	0.000	0.000	0.000
207	B	253	SER	0	-0.029	-0.031	30.011	0.002	0.002	0.000	0.000	0.000	0.000
208	B	254	LEU	0	0.011	0.020	22.569	0.002	0.002	0.000	0.000	0.000	0.000
209	B	255	LEU	0	0.058	0.021	22.840	-0.003	-0.003	0.000	0.000	0.000	0.000
210	B	256	ARG	1	0.982	0.996	26.778	-0.092	-0.092	0.000	0.000	0.000	0.000
211	B	257	ASN	0	-0.012	0.000	29.309	-0.007	-0.007	0.000	0.000	0.000	0.000
212	B	258	TRP	0	-0.007	-0.003	24.101	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	259	ASN	0	0.025	-0.008	28.217	0.006	0.006	0.000	0.000	0.000	0.000
214	B	260	SER	0	-0.009	-0.009	30.010	-0.005	-0.005	0.000	0.000	0.000	0.000
215	B	261	LEU	0	-0.037	-0.016	30.858	-0.005	-0.005	0.000	0.000	0.000	0.000
216	B	262	ALA	0	-0.036	-0.035	27.877	-0.004	-0.004	0.000	0.000	0.000	0.000
217	B	263	VAL	0	-0.051	0.004	27.092	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	264	THR	0	-0.045	-0.023	29.588	-0.003	-0.003	0.000	0.000	0.000	0.000
219	B	265	HIS	0	0.041	0.040	32.784	-0.005	-0.005	0.000	0.000	0.000	0.000
220	B	266	PRO	0	-0.017	-0.017	33.732	0.002	0.002	0.000	0.000	0.000	0.000
221	B	267	GLY	0	0.022	0.007	35.807	-0.002	-0.002	0.000	0.000	0.000	0.000
222	B	268	TYR	0	-0.009	0.014	25.705	0.000	0.000	0.000	0.000	0.000	0.000
223	B	269	MET	0	-0.058	-0.036	30.688	0.002	0.002	0.000	0.000	0.000	0.000
224	B	270	ALA	0	0.058	0.015	25.042	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	271	PHE	0	-0.002	0.006	19.713	-0.012	-0.012	0.000	0.000	0.000	0.000
226	B	272	LEU	0	0.001	-0.005	25.668	-0.005	-0.005	0.000	0.000	0.000	0.000
227	B	273	THR	0	-0.027	-0.026	28.649	-0.004	-0.004	0.000	0.000	0.000	0.000
228	B	274	TYR	0	0.029	-0.001	30.664	0.002	0.002	0.000	0.000	0.000	0.000
229	B	275	ASP	-1	-0.793	-0.915	33.845	0.016	0.016	0.000	0.000	0.000	0.000
230	B	276	GLU	-1	-0.855	-0.933	30.310	0.049	0.049	0.000	0.000	0.000	0.000
231	B	277	VAL	0	0.002	0.005	33.581	0.002	0.002	0.000	0.000	0.000	0.000
232	B	278	LYS	1	0.945	0.978	36.019	-0.018	-0.018	0.000	0.000	0.000	0.000
233	B	279	ALA	0	0.028	0.013	37.478	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	280	ARG	1	0.777	0.873	34.313	-0.059	-0.059	0.000	0.000	0.000	0.000
235	B	281	LEU	0	0.035	0.010	38.705	0.001	0.001	0.000	0.000	0.000	0.000
236	B	282	GLN	0	0.061	0.054	41.390	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	283	LYS	1	0.834	0.915	39.453	-0.044	-0.044	0.000	0.000	0.000	0.000
238	B	284	PHE	0	-0.049	-0.021	41.133	0.000	0.000	0.000	0.000	0.000	0.000
239	B	285	ILE	0	0.023	0.016	46.043	0.000	0.000	0.000	0.000	0.000	0.000
240	B	286	HIS	0	0.024	0.016	47.934	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	287	LYS	1	0.787	0.895	46.820	-0.038	-0.038	0.000	0.000	0.000	0.000
242	B	288	PRO	0	0.049	0.023	47.680	0.002	0.002	0.000	0.000	0.000	0.000
243	B	289	GLY	0	0.082	0.052	46.536	0.001	0.001	0.000	0.000	0.000	0.000
244	B	290	SER	0	-0.049	-0.028	43.467	0.004	0.004	0.000	0.000	0.000	0.000
245	B	291	TYR	0	-0.055	-0.044	38.173	-0.001	-0.001	0.000	0.000	0.000	0.000
246	B	292	ILE	0	-0.047	0.003	35.442	0.003	0.003	0.000	0.000	0.000	0.000
247	B	293	PHE	0	-0.012	0.003	32.030	-0.005	-0.005	0.000	0.000	0.000	0.000
248	B	294	ARG	1	0.879	0.957	29.599	-0.035	-0.035	0.000	0.000	0.000	0.000
249	B	295	LEU	0	0.059	0.030	23.479	-0.004	-0.004	0.000	0.000	0.000	0.000
250	B	296	SER	0	-0.044	-0.015	27.823	-0.006	-0.006	0.000	0.000	0.000	0.000
251	B	297	CYS	0	-0.015	-0.023	25.940	0.001	0.001	0.000	0.000	0.000	0.000
252	B	298	THR	0	0.024	0.011	25.880	-0.002	-0.002	0.000	0.000	0.000	0.000
253	B	299	ARG	1	0.917	0.972	27.966	-0.018	-0.018	0.000	0.000	0.000	0.000
254	B	300	LEU	0	0.060	0.028	20.851	0.006	0.006	0.000	0.000	0.000	0.000
255	B	301	GLY	0	0.034	0.027	24.818	-0.003	-0.003	0.000	0.000	0.000	0.000
256	B	302	GLN	0	-0.043	-0.024	25.412	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	303	TRP	0	0.014	-0.005	28.527	0.000	0.000	0.000	0.000	0.000	0.000
258	B	304	ALA	0	-0.024	-0.022	31.138	-0.006	-0.006	0.000	0.000	0.000	0.000
259	B	305	ILE	0	0.003	-0.002	33.417	0.005	0.005	0.000	0.000	0.000	0.000
260	B	306	GLY	0	-0.001	-0.006	36.466	-0.004	-0.004	0.000	0.000	0.000	0.000
261	B	307	TYR	0	0.011	-0.009	38.699	0.003	0.003	0.000	0.000	0.000	0.000
262	B	308	VAL	0	-0.010	0.009	42.241	-0.002	-0.002	0.000	0.000	0.000	0.000
263	B	309	THR	0	-0.005	-0.021	45.537	0.001	0.001	0.000	0.000	0.000	0.000
264	B	310	ALA	0	0.039	-0.001	48.428	0.000	0.000	0.000	0.000	0.000	0.000
265	B	311	ASP	-1	-0.872	-0.902	50.931	0.017	0.017	0.000	0.000	0.000	0.000
266	B	312	GLY	0	0.023	0.027	50.073	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	313	ASN	0	-0.062	-0.040	46.923	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	314	ILE	0	-0.028	-0.013	41.138	0.002	0.002	0.000	0.000	0.000	0.000
269	B	315	LEU	0	0.001	0.007	42.222	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	316	GLN	0	0.022	-0.011	35.677	0.006	0.006	0.000	0.000	0.000	0.000
271	B	317	THR	0	-0.008	0.011	38.149	-0.003	-0.003	0.000	0.000	0.000	0.000
272	B	318	ILE	0	-0.032	-0.026	32.303	0.003	0.003	0.000	0.000	0.000	0.000
273	B	319	PRO	0	-0.042	-0.011	34.251	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	320	HIS	0	0.034	0.013	35.423	0.001	0.001	0.000	0.000	0.000	0.000
275	B	321	ASN	0	0.000	0.004	36.026	0.001	0.001	0.000	0.000	0.000	0.000
276	B	322	LYS	1	0.856	0.902	35.735	-0.033	-0.033	0.000	0.000	0.000	0.000
277	B	323	PRO	0	0.004	0.017	33.365	0.001	0.001	0.000	0.000	0.000	0.000
278	B	324	LEU	0	0.053	0.015	32.128	-0.003	-0.003	0.000	0.000	0.000	0.000
279	B	325	PHE	0	0.057	0.023	32.976	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	326	GLN	0	-0.016	-0.017	36.839	0.000	0.000	0.000	0.000	0.000	0.000
281	B	327	ALA	0	-0.035	-0.012	37.199	-0.003	-0.003	0.000	0.000	0.000	0.000
282	B	328	LEU	0	0.013	-0.006	35.863	-0.002	-0.002	0.000	0.000	0.000	0.000
283	B	329	ILE	0	-0.002	0.006	39.753	-0.002	-0.002	0.000	0.000	0.000	0.000
284	B	330	ASP	-1	-0.794	-0.873	42.429	0.033	0.033	0.000	0.000	0.000	0.000
285	B	331	GLY	0	0.092	0.037	42.751	-0.002	-0.002	0.000	0.000	0.000	0.000
286	B	332	PHE	0	-0.081	-0.036	43.809	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	333	ARG	1	0.919	0.949	45.346	-0.038	-0.038	0.000	0.000	0.000	0.000
288	B	334	GLU	-1	-0.944	-0.966	45.771	0.026	0.026	0.000	0.000	0.000	0.000
289	B	335	GLY	0	0.018	0.023	47.879	-0.002	-0.002	0.000	0.000	0.000	0.000
290	B	336	PHE	0	-0.043	-0.024	44.676	0.000	0.000	0.000	0.000	0.000	0.000
291	B	337	TYR	0	-0.090	-0.055	40.625	0.001	0.001	0.000	0.000	0.000	0.000
292	B	338	LEU	0	0.020	0.015	43.483	0.002	0.002	0.000	0.000	0.000	0.000
293	B	339	PHE	0	-0.009	-0.016	44.091	0.002	0.002	0.000	0.000	0.000	0.000
294	B	340	PRO	0	-0.001	0.027	38.682	-0.001	-0.001	0.000	0.000	0.000	0.000
295	B	341	ASP	-1	-0.794	-0.924	37.592	0.058	0.058	0.000	0.000	0.000	0.000
296	B	342	GLY	0	0.024	0.012	39.586	0.000	0.000	0.000	0.000	0.000	0.000
297	B	343	ARG	1	0.863	0.934	37.489	-0.067	-0.067	0.000	0.000	0.000	0.000
298	B	344	ASN	0	0.067	0.024	43.660	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	345	GLN	0	0.009	0.014	44.306	0.000	0.000	0.000	0.000	0.000	0.000
300	B	346	ASN	0	0.110	0.066	41.645	0.004	0.004	0.000	0.000	0.000	0.000
301	B	347	PRO	0	-0.031	-0.018	38.025	0.000	0.000	0.000	0.000	0.000	0.000
302	B	348	ASP	-1	-0.883	-0.939	40.721	0.051	0.051	0.000	0.000	0.000	0.000
303	B	349	LEU	0	-0.036	-0.023	36.717	0.003	0.003	0.000	0.000	0.000	0.000
304	B	350	THR	0	-0.070	-0.013	39.844	0.000	0.000	0.000	0.000	0.000	0.000
305	B	351	GLY	0	0.009	0.009	38.995	-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)