FMO DATABASE

FMODB ID: 2J9VR

Calculation Name: 2A1A-B-Xray372

Preferred Name: Interferon-induced, double-stranded RNA-activated protein kinase

Target Type: SINGLE PROTEIN

Ligand Name: phosphothreonine

ligand 3-letter code: TPO

PDB ID: 2A1A

Chain ID: B

ChEMBL ID: CHEMBL5785

UniProt ID: P19525

Base Structure: X-ray

Registration Date: 2023-09-19

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	274
LigandCharge	TPO=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3952266.555764
FMO2-HF: Nuclear repulsion	3842037.012145
FMO2-HF: Total energy	-110229.543619
FMO2-MP2: Total energy	-110553.311661

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:255:GLY)

Summations of interaction energy for fragment #1(B:255:GLY)

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.
-10.203	-2.318	1.923	-4.05	-5.76	0.002

Interaction energy analysis for fragmet #1(B:255:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.068 / q_NPA : 0.025

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	257	HIS	0	0.027	0.011	2.885	-4.231	-1.033	0.738	-1.660	-2.277	0.017
4	B	258	THR	0	-0.073	-0.055	3.499	-0.531	-0.135	0.005	-0.107	-0.294	0.000
5	B	259	VAL	0	-0.021	-0.012	5.747	-0.616	-0.616	0.000	0.000	0.000	0.000
6	B	260	ASP	-1	-0.807	-0.903	8.508	-0.470	-0.470	0.000	0.000	0.000	0.000
7	B	261	LYS	1	0.959	0.956	9.624	0.334	0.334	0.000	0.000	0.000	0.000
8	B	262	ARG	1	1.019	1.015	11.578	0.352	0.352	0.000	0.000	0.000	0.000
9	B	263	PHE	0	0.041	0.020	6.000	-0.088	-0.088	0.000	0.000	0.000	0.000
10	B	264	GLY	0	0.037	0.018	7.616	-0.087	-0.087	0.000	0.000	0.000	0.000
11	B	265	MET	0	-0.053	-0.028	8.472	0.109	0.109	0.000	0.000	0.000	0.000
12	B	266	ASP	-1	-0.879	-0.927	11.457	-0.440	-0.440	0.000	0.000	0.000	0.000
13	B	267	PHE	0	-0.065	-0.027	8.471	0.092	0.092	0.000	0.000	0.000	0.000
14	B	268	LYS	1	0.928	0.964	7.706	0.291	0.291	0.000	0.000	0.000	0.000
15	B	269	GLU	-1	-0.928	-0.990	6.402	-0.503	-0.503	0.000	0.000	0.000	0.000
16	B	270	ILE	0	-0.036	0.004	2.819	-0.916	-0.140	0.235	-0.365	-0.646	0.000
17	B	271	GLU	-1	-0.915	-0.966	2.488	-3.785	-1.174	0.866	-1.664	-1.814	-0.015
18	B	272	LEU	0	-0.078	-0.035	3.010	-0.204	0.338	0.067	-0.175	-0.434	0.000
19	B	273	ILE	0	0.009	0.007	4.599	0.194	0.245	-0.001	-0.007	-0.043	0.000
20	B	274	GLY	0	0.023	0.015	8.201	0.021	0.021	0.000	0.000	0.000	0.000
21	B	275	SER	0	-0.009	-0.017	9.146	0.041	0.041	0.000	0.000	0.000	0.000
22	B	276	GLY	0	0.022	0.029	11.338	-0.017	-0.017	0.000	0.000	0.000	0.000
23	B	277	GLY	0	0.006	-0.005	14.641	0.048	0.048	0.000	0.000	0.000	0.000
24	B	278	PHE	0	-0.038	-0.034	16.331	-0.010	-0.010	0.000	0.000	0.000	0.000
25	B	279	GLY	0	0.041	0.023	13.240	-0.050	-0.050	0.000	0.000	0.000	0.000
26	B	280	GLN	0	-0.069	-0.004	8.058	0.004	0.004	0.000	0.000	0.000	0.000
27	B	281	VAL	0	0.019	0.000	9.242	-0.155	-0.155	0.000	0.000	0.000	0.000
28	B	282	PHE	0	-0.006	-0.020	3.250	-0.061	0.250	0.013	-0.072	-0.252	0.000
29	B	283	LYS	1	0.979	1.000	6.270	0.517	0.517	0.000	0.000	0.000	0.000
30	B	284	ALA	0	0.009	0.018	6.541	-0.418	-0.418	0.000	0.000	0.000	0.000
31	B	285	LYS	1	0.955	0.988	8.529	0.536	0.536	0.000	0.000	0.000	0.000
32	B	286	HIS	0	0.069	0.054	11.033	-0.064	-0.064	0.000	0.000	0.000	0.000
33	B	287	ARG	1	0.791	0.878	9.419	0.832	0.832	0.000	0.000	0.000	0.000
34	B	288	ILE	0	-0.034	-0.013	14.240	0.039	0.039	0.000	0.000	0.000	0.000
35	B	289	ASP	-1	-0.778	-0.899	17.278	-0.297	-0.297	0.000	0.000	0.000	0.000
36	B	290	GLY	0	0.002	0.017	15.993	0.027	0.027	0.000	0.000	0.000	0.000
37	B	291	LYS	1	0.912	0.967	16.643	0.222	0.222	0.000	0.000	0.000	0.000
38	B	292	THR	0	-0.052	-0.034	11.671	-0.060	-0.060	0.000	0.000	0.000	0.000
39	B	293	TYR	0	-0.091	-0.057	12.403	0.080	0.080	0.000	0.000	0.000	0.000
40	B	294	VAL	0	0.005	0.010	10.862	-0.086	-0.086	0.000	0.000	0.000	0.000
41	B	295	ILE	0	-0.025	-0.002	9.063	0.035	0.035	0.000	0.000	0.000	0.000
42	B	296	LYS	1	0.807	0.896	9.353	0.032	0.032	0.000	0.000	0.000	0.000
43	B	297	ARG	1	0.791	0.876	6.798	0.097	0.097	0.000	0.000	0.000	0.000
44	B	298	VAL	0	0.043	0.016	11.332	0.095	0.095	0.000	0.000	0.000	0.000
45	B	299	LYS	1	0.905	0.954	14.699	-0.031	-0.031	0.000	0.000	0.000	0.000
46	B	300	TYR	0	-0.070	-0.050	16.924	0.002	0.002	0.000	0.000	0.000	0.000
47	B	301	ASN	0	-0.025	-0.026	19.355	-0.007	-0.007	0.000	0.000	0.000	0.000
48	B	302	ASN	0	0.005	-0.008	22.128	0.004	0.004	0.000	0.000	0.000	0.000
49	B	303	GLU	-1	-0.854	-0.937	23.926	-0.066	-0.066	0.000	0.000	0.000	0.000
50	B	304	LYS	1	0.911	0.963	25.557	0.018	0.018	0.000	0.000	0.000	0.000
51	B	305	ALA	0	0.004	0.000	20.011	0.001	0.001	0.000	0.000	0.000	0.000
52	B	306	GLU	-1	-0.816	-0.901	21.390	-0.113	-0.113	0.000	0.000	0.000	0.000
53	B	307	ARG	1	0.796	0.894	23.520	0.029	0.029	0.000	0.000	0.000	0.000
54	B	308	GLU	-1	-0.779	-0.883	18.814	-0.098	-0.098	0.000	0.000	0.000	0.000
55	B	309	VAL	0	0.037	0.009	19.495	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	310	LYS	1	0.894	0.948	22.409	0.089	0.089	0.000	0.000	0.000	0.000
57	B	311	ALA	0	-0.046	-0.023	25.425	0.004	0.004	0.000	0.000	0.000	0.000
58	B	312	LEU	0	0.033	0.010	20.403	0.002	0.002	0.000	0.000	0.000	0.000
59	B	313	ALA	0	-0.018	-0.006	24.373	0.000	0.000	0.000	0.000	0.000	0.000
60	B	314	LYS	1	0.883	0.940	25.726	0.074	0.074	0.000	0.000	0.000	0.000
61	B	315	LEU	0	-0.121	-0.051	26.394	0.009	0.009	0.000	0.000	0.000	0.000
62	B	316	ASP	-1	-0.885	-0.943	27.425	-0.085	-0.085	0.000	0.000	0.000	0.000
63	B	317	HIS	0	0.011	-0.005	28.500	0.006	0.006	0.000	0.000	0.000	0.000
64	B	318	VAL	0	0.022	0.016	27.998	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	319	ASN	0	-0.013	-0.029	27.592	0.000	0.000	0.000	0.000	0.000	0.000
66	B	320	ILE	0	-0.042	-0.018	24.547	0.008	0.008	0.000	0.000	0.000	0.000
67	B	321	VAL	0	-0.020	0.026	19.224	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	322	HIS	0	0.031	0.008	20.926	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	323	TYR	0	0.027	0.004	19.430	-0.012	-0.012	0.000	0.000	0.000	0.000
70	B	324	ASN	0	-0.052	-0.054	17.527	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	325	GLY	0	0.069	0.054	19.091	-0.015	-0.015	0.000	0.000	0.000	0.000
72	B	326	CYS	0	-0.037	-0.031	16.667	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	327	TRP	0	-0.075	-0.029	10.877	0.037	0.037	0.000	0.000	0.000	0.000
74	B	328	ASP	-1	-0.872	-0.934	16.032	-0.247	-0.247	0.000	0.000	0.000	0.000
75	B	329	GLY	0	0.030	0.019	14.460	-0.031	-0.031	0.000	0.000	0.000	0.000
76	B	330	PHE	0	-0.080	-0.038	14.369	0.074	0.074	0.000	0.000	0.000	0.000
77	B	331	ASP	-1	-0.689	-0.804	8.565	-0.837	-0.837	0.000	0.000	0.000	0.000
78	B	332	TYR	0	-0.030	-0.048	7.896	0.085	0.085	0.000	0.000	0.000	0.000
79	B	333	ASP	-1	-0.859	-0.936	11.764	0.007	0.007	0.000	0.000	0.000	0.000
80	B	334	PRO	0	-0.002	0.008	12.172	0.066	0.066	0.000	0.000	0.000	0.000
81	B	335	GLU	-1	-0.871	-0.936	13.144	0.091	0.091	0.000	0.000	0.000	0.000
82	B	336	THR	0	-0.095	-0.022	15.430	0.015	0.015	0.000	0.000	0.000	0.000
83	B	337	SER	0	0.011	-0.042	13.869	0.039	0.039	0.000	0.000	0.000	0.000
84	B	338	SER	0	0.014	0.008	16.343	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	339	LYS	1	0.901	0.956	18.101	-0.129	-0.129	0.000	0.000	0.000	0.000
86	B	340	ASN	0	0.023	0.000	17.485	0.014	0.014	0.000	0.000	0.000	0.000
87	B	341	SER	0	0.019	-0.015	16.629	0.053	0.053	0.000	0.000	0.000	0.000
88	B	355	SER	0	0.075	0.082	16.932	-0.039	-0.039	0.000	0.000	0.000	0.000
89	B	356	ARG	1	0.866	0.945	12.248	-0.391	-0.391	0.000	0.000	0.000	0.000
90	B	357	SER	0	0.050	0.032	15.281	-0.039	-0.039	0.000	0.000	0.000	0.000
91	B	358	LYS	1	0.954	0.980	12.979	0.254	0.254	0.000	0.000	0.000	0.000
92	B	359	THR	0	-0.012	-0.007	15.539	0.013	0.013	0.000	0.000	0.000	0.000
93	B	360	LYS	1	0.959	0.994	15.841	0.106	0.106	0.000	0.000	0.000	0.000
94	B	361	CYS	0	-0.055	-0.016	13.451	0.040	0.040	0.000	0.000	0.000	0.000
95	B	362	LEU	0	0.018	0.003	15.469	-0.021	-0.021	0.000	0.000	0.000	0.000
96	B	363	PHE	0	-0.041	-0.015	8.768	0.005	0.005	0.000	0.000	0.000	0.000
97	B	364	ILE	0	0.046	0.010	13.583	0.014	0.014	0.000	0.000	0.000	0.000
98	B	365	GLN	0	-0.018	0.002	13.829	-0.045	-0.045	0.000	0.000	0.000	0.000
99	B	366	MET	0	-0.017	-0.018	14.560	0.050	0.050	0.000	0.000	0.000	0.000
100	B	367	GLU	-1	-0.762	-0.885	15.740	-0.150	-0.150	0.000	0.000	0.000	0.000
101	B	368	PHE	0	-0.021	-0.011	12.861	-0.006	-0.006	0.000	0.000	0.000	0.000
102	B	369	CYS	0	-0.018	-0.010	15.675	0.014	0.014	0.000	0.000	0.000	0.000
103	B	370	ASP	-1	-0.866	-0.935	16.240	-0.051	-0.051	0.000	0.000	0.000	0.000
104	B	371	LYS	1	0.860	0.949	17.284	0.044	0.044	0.000	0.000	0.000	0.000
105	B	372	GLY	0	0.014	0.032	16.913	0.018	0.018	0.000	0.000	0.000	0.000
106	B	373	THR	0	0.012	-0.016	17.110	-0.016	-0.016	0.000	0.000	0.000	0.000
107	B	374	LEU	0	0.029	0.006	19.887	0.007	0.007	0.000	0.000	0.000	0.000
108	B	375	GLU	-1	-0.950	-0.978	19.739	0.147	0.147	0.000	0.000	0.000	0.000
109	B	376	GLN	0	0.028	0.019	15.618	-0.020	-0.020	0.000	0.000	0.000	0.000
110	B	377	TRP	0	-0.002	-0.001	21.311	0.002	0.002	0.000	0.000	0.000	0.000
111	B	378	ILE	0	-0.018	-0.020	24.468	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	379	GLU	-1	-0.880	-0.921	22.048	0.136	0.136	0.000	0.000	0.000	0.000
113	B	380	LYS	1	0.893	0.935	23.097	-0.085	-0.085	0.000	0.000	0.000	0.000
114	B	381	ARG	1	0.953	0.994	25.576	-0.056	-0.056	0.000	0.000	0.000	0.000
115	B	382	ARG	1	0.712	0.850	26.027	-0.111	-0.111	0.000	0.000	0.000	0.000
116	B	383	GLY	0	0.015	0.022	30.346	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	384	GLU	-1	-0.977	-0.979	30.394	0.054	0.054	0.000	0.000	0.000	0.000
118	B	385	LYS	1	0.952	0.980	34.099	-0.036	-0.036	0.000	0.000	0.000	0.000
119	B	386	LEU	0	0.031	0.004	35.577	0.000	0.000	0.000	0.000	0.000	0.000
120	B	387	ASP	-1	-0.870	-0.927	34.680	0.018	0.018	0.000	0.000	0.000	0.000
121	B	388	LYS	1	0.905	0.921	35.665	-0.023	-0.023	0.000	0.000	0.000	0.000
122	B	389	VAL	0	0.001	-0.004	37.441	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	390	LEU	0	0.010	0.011	30.746	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	391	ALA	0	0.045	0.029	32.671	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	392	LEU	0	-0.023	-0.021	33.500	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	393	GLU	-1	-0.922	-0.940	33.348	-0.009	-0.009	0.000	0.000	0.000	0.000
127	B	394	LEU	0	-0.003	-0.008	28.263	-0.004	-0.004	0.000	0.000	0.000	0.000
128	B	395	PHE	0	0.012	0.000	31.178	-0.004	-0.004	0.000	0.000	0.000	0.000
129	B	396	GLU	-1	-0.914	-0.969	32.983	-0.009	-0.009	0.000	0.000	0.000	0.000
130	B	397	GLN	0	-0.013	-0.001	29.805	-0.007	-0.007	0.000	0.000	0.000	0.000
131	B	398	ILE	0	0.029	0.022	27.892	-0.005	-0.005	0.000	0.000	0.000	0.000
132	B	399	THR	0	-0.040	-0.032	30.333	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	400	LYS	1	0.950	0.973	33.224	0.014	0.014	0.000	0.000	0.000	0.000
134	B	401	GLY	0	0.067	0.049	29.815	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	402	VAL	0	-0.014	-0.010	30.053	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	403	ASP	-1	-0.931	-0.981	31.869	-0.020	-0.020	0.000	0.000	0.000	0.000
137	B	404	TYR	0	0.029	0.035	30.151	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	405	ILE	0	0.004	-0.007	27.850	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	406	HIS	1	0.749	0.842	31.776	0.012	0.012	0.000	0.000	0.000	0.000
140	B	407	SER	0	-0.059	-0.008	35.007	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	408	LYS	1	0.936	0.971	32.309	0.051	0.051	0.000	0.000	0.000	0.000
142	B	409	LYS	1	0.873	0.936	34.272	0.024	0.024	0.000	0.000	0.000	0.000
143	B	410	LEU	0	0.012	0.017	28.960	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	411	ILE	0	-0.028	-0.017	31.345	0.004	0.004	0.000	0.000	0.000	0.000
145	B	412	ASN	0	0.002	0.001	24.401	0.004	0.004	0.000	0.000	0.000	0.000
146	B	413	ARG	1	0.834	0.879	27.330	0.011	0.011	0.000	0.000	0.000	0.000
147	B	414	ASP	-1	-0.835	-0.934	22.092	0.044	0.044	0.000	0.000	0.000	0.000
148	B	415	LEU	0	-0.044	0.001	24.336	0.003	0.003	0.000	0.000	0.000	0.000
149	B	416	LYS	1	0.945	0.966	21.275	-0.072	-0.072	0.000	0.000	0.000	0.000
150	B	417	PRO	0	0.053	0.030	23.846	-0.006	-0.006	0.000	0.000	0.000	0.000
151	B	418	SER	0	0.029	0.018	18.983	-0.004	-0.004	0.000	0.000	0.000	0.000
152	B	419	ASN	0	-0.053	-0.016	18.815	0.008	0.008	0.000	0.000	0.000	0.000
153	B	420	ILE	0	-0.041	-0.014	20.721	-0.019	-0.019	0.000	0.000	0.000	0.000
154	B	421	PHE	0	-0.009	0.000	16.904	0.011	0.011	0.000	0.000	0.000	0.000
155	B	422	LEU	0	0.010	-0.002	20.845	-0.004	-0.004	0.000	0.000	0.000	0.000
156	B	423	VAL	0	-0.028	-0.018	21.185	-0.004	-0.004	0.000	0.000	0.000	0.000
157	B	424	ASP	-1	-0.845	-0.948	22.643	-0.030	-0.030	0.000	0.000	0.000	0.000
158	B	425	THR	0	-0.081	-0.032	24.990	0.009	0.009	0.000	0.000	0.000	0.000
159	B	426	LYS	1	0.958	0.961	26.933	-0.004	-0.004	0.000	0.000	0.000	0.000
160	B	427	GLN	0	0.001	0.011	26.978	-0.007	-0.007	0.000	0.000	0.000	0.000
161	B	428	VAL	0	0.020	0.011	25.160	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	429	LYS	1	0.815	0.924	22.824	0.080	0.080	0.000	0.000	0.000	0.000
163	B	430	ILE	0	-0.022	-0.005	23.201	0.007	0.007	0.000	0.000	0.000	0.000
164	B	431	GLY	0	0.013	-0.034	20.126	-0.013	-0.013	0.000	0.000	0.000	0.000
165	B	432	ASP	-1	-0.803	-0.890	18.228	-0.029	-0.029	0.000	0.000	0.000	0.000
166	B	433	PHE	0	0.016	-0.015	20.264	0.012	0.012	0.000	0.000	0.000	0.000
167	B	434	GLY	0	0.016	0.014	20.341	-0.006	-0.006	0.000	0.000	0.000	0.000
168	B	435	LEU	0	-0.015	0.005	21.135	0.004	0.004	0.000	0.000	0.000	0.000
169	B	436	VAL	0	-0.063	0.004	24.614	0.005	0.005	0.000	0.000	0.000	0.000
170	B	437	THR	0	-0.003	-0.007	26.663	-0.005	-0.005	0.000	0.000	0.000	0.000
171	B	438	SER	0	0.044	0.027	29.957	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	439	LEU	0	-0.045	-0.023	33.569	0.004	0.004	0.000	0.000	0.000	0.000
173	B	440	LYS	1	0.913	0.944	35.977	0.028	0.028	0.000	0.000	0.000	0.000
174	B	441	ASN	0	0.007	-0.004	37.382	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	442	ASP	-1	-0.935	-0.950	36.224	-0.019	-0.019	0.000	0.000	0.000	0.000
176	B	443	GLY	0	0.038	0.001	37.879	0.001	0.001	0.000	0.000	0.000	0.000
177	B	444	LYS	1	0.877	0.966	37.595	0.006	0.006	0.000	0.000	0.000	0.000
178	B	445	ARG	1	0.859	0.919	33.670	0.008	0.008	0.000	0.000	0.000	0.000
179	B	446	TPO	-2	-1.675	-1.827	28.431	-0.024	-0.024	0.000	0.000	0.000	0.000
180	B	447	ARG	1	0.894	0.948	31.375	-0.019	-0.019	0.000	0.000	0.000	0.000
181	B	448	SER	0	0.024	0.022	28.771	0.002	0.002	0.000	0.000	0.000	0.000
182	B	449	LYS	1	0.945	0.958	24.204	-0.035	-0.035	0.000	0.000	0.000	0.000
183	B	450	GLY	0	0.030	0.023	23.450	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	451	THR	0	-0.028	-0.018	23.031	0.002	0.002	0.000	0.000	0.000	0.000
185	B	452	LEU	0	0.084	0.020	25.426	-0.007	-0.007	0.000	0.000	0.000	0.000
186	B	453	ARG	1	0.950	1.002	25.437	-0.098	-0.098	0.000	0.000	0.000	0.000
187	B	454	TYR	0	-0.095	-0.151	26.081	0.003	0.003	0.000	0.000	0.000	0.000
188	B	455	MET	0	-0.011	0.027	27.452	-0.009	-0.009	0.000	0.000	0.000	0.000
189	B	456	SER	0	0.028	0.027	30.966	0.003	0.003	0.000	0.000	0.000	0.000
190	B	457	PRO	0	0.037	0.005	34.504	0.001	0.001	0.000	0.000	0.000	0.000
191	B	458	GLU	-1	-0.752	-0.868	37.011	0.018	0.018	0.000	0.000	0.000	0.000
192	B	459	GLN	0	-0.022	-0.008	28.530	0.000	0.000	0.000	0.000	0.000	0.000
193	B	460	ILE	0	-0.041	-0.020	31.692	0.001	0.001	0.000	0.000	0.000	0.000
194	B	461	SER	0	-0.071	-0.026	33.568	0.001	0.001	0.000	0.000	0.000	0.000
195	B	462	SER	0	-0.020	-0.003	36.675	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	463	GLN	0	-0.016	-0.017	35.752	0.002	0.002	0.000	0.000	0.000	0.000
197	B	464	ASP	-1	-0.807	-0.896	37.369	-0.002	-0.002	0.000	0.000	0.000	0.000
198	B	465	TYR	0	0.013	0.007	32.199	0.001	0.001	0.000	0.000	0.000	0.000
199	B	466	GLY	0	0.053	0.030	37.178	-0.004	-0.004	0.000	0.000	0.000	0.000
200	B	467	LYS	1	0.960	0.964	35.230	0.011	0.011	0.000	0.000	0.000	0.000
201	B	468	GLU	-1	-0.817	-0.925	35.667	0.002	0.002	0.000	0.000	0.000	0.000
202	B	469	VAL	0	0.020	0.014	31.881	0.003	0.003	0.000	0.000	0.000	0.000
203	B	470	ASP	-1	-0.689	-0.819	30.741	-0.003	-0.003	0.000	0.000	0.000	0.000
204	B	471	LEU	0	-0.092	-0.035	32.699	0.001	0.001	0.000	0.000	0.000	0.000
205	B	472	TYR	0	0.050	0.010	33.977	0.003	0.003	0.000	0.000	0.000	0.000
206	B	473	ALA	0	-0.001	0.011	29.917	0.003	0.003	0.000	0.000	0.000	0.000
207	B	474	LEU	0	-0.035	-0.030	31.516	0.003	0.003	0.000	0.000	0.000	0.000
208	B	475	GLY	0	0.044	0.031	33.336	0.001	0.001	0.000	0.000	0.000	0.000
209	B	476	LEU	0	-0.023	0.019	31.596	0.003	0.003	0.000	0.000	0.000	0.000
210	B	477	ILE	0	0.005	0.007	28.408	0.003	0.003	0.000	0.000	0.000	0.000
211	B	478	LEU	0	-0.027	-0.012	31.354	0.001	0.001	0.000	0.000	0.000	0.000
212	B	479	ALA	0	-0.005	-0.010	34.687	0.001	0.001	0.000	0.000	0.000	0.000
213	B	480	GLU	-1	-0.792	-0.862	28.411	0.070	0.070	0.000	0.000	0.000	0.000
214	B	481	LEU	0	-0.056	-0.032	29.531	0.002	0.002	0.000	0.000	0.000	0.000
215	B	482	LEU	0	-0.067	-0.038	32.924	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	483	HIS	0	-0.020	0.002	35.664	-0.004	-0.004	0.000	0.000	0.000	0.000
217	B	484	VAL	0	-0.023	-0.007	32.673	0.002	0.002	0.000	0.000	0.000	0.000
218	B	485	CYS	0	0.000	0.028	31.855	0.000	0.000	0.000	0.000	0.000	0.000
219	B	486	ASP	-1	-0.810	-0.901	31.390	0.074	0.074	0.000	0.000	0.000	0.000
220	B	487	THR	0	-0.018	-0.012	30.525	0.009	0.009	0.000	0.000	0.000	0.000
221	B	488	ALA	0	0.059	0.025	26.988	-0.005	-0.005	0.000	0.000	0.000	0.000
222	B	489	PHE	0	-0.045	-0.029	29.065	-0.006	-0.006	0.000	0.000	0.000	0.000
223	B	490	GLU	-1	-0.817	-0.934	32.034	0.062	0.062	0.000	0.000	0.000	0.000
224	B	491	THR	0	0.002	-0.005	29.183	-0.004	-0.004	0.000	0.000	0.000	0.000
225	B	492	SER	0	-0.031	-0.029	30.600	-0.004	-0.004	0.000	0.000	0.000	0.000
226	B	493	LYS	1	0.941	0.974	32.216	-0.079	-0.079	0.000	0.000	0.000	0.000
227	B	494	PHE	0	0.073	0.047	33.376	-0.004	-0.004	0.000	0.000	0.000	0.000
228	B	495	PHE	0	-0.001	-0.017	30.045	-0.004	-0.004	0.000	0.000	0.000	0.000
229	B	496	THR	0	-0.075	-0.037	34.352	-0.003	-0.003	0.000	0.000	0.000	0.000
230	B	497	ASP	-1	-0.863	-0.925	36.586	0.046	0.046	0.000	0.000	0.000	0.000
231	B	498	LEU	0	-0.060	-0.023	35.062	-0.004	-0.004	0.000	0.000	0.000	0.000
232	B	499	ARG	1	0.791	0.892	32.552	-0.052	-0.052	0.000	0.000	0.000	0.000
233	B	500	ASP	-1	-0.979	-0.995	37.573	0.040	0.040	0.000	0.000	0.000	0.000
234	B	501	GLY	0	-0.028	-0.014	40.825	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	502	ILE	0	0.011	0.020	42.326	-0.003	-0.003	0.000	0.000	0.000	0.000
236	B	503	ILE	0	-0.056	-0.028	41.354	0.001	0.001	0.000	0.000	0.000	0.000
237	B	504	SER	0	0.023	0.001	41.697	-0.002	-0.002	0.000	0.000	0.000	0.000
238	B	505	ASP	-1	-0.917	-0.958	43.663	0.027	0.027	0.000	0.000	0.000	0.000
239	B	506	ILE	0	-0.025	-0.008	40.160	-0.002	-0.002	0.000	0.000	0.000	0.000
240	B	507	PHE	0	-0.030	-0.009	38.417	0.000	0.000	0.000	0.000	0.000	0.000
241	B	508	ASP	-1	-0.810	-0.908	43.519	0.018	0.018	0.000	0.000	0.000	0.000
242	B	509	LYS	1	0.975	0.972	46.173	-0.014	-0.014	0.000	0.000	0.000	0.000
243	B	510	LYS	1	0.857	0.918	45.908	-0.014	-0.014	0.000	0.000	0.000	0.000
244	B	511	GLU	-1	-0.779	-0.881	42.141	0.021	0.021	0.000	0.000	0.000	0.000
245	B	512	LYS	1	1.031	1.034	42.823	-0.022	-0.022	0.000	0.000	0.000	0.000
246	B	513	THR	0	-0.054	-0.032	44.639	0.000	0.000	0.000	0.000	0.000	0.000
247	B	514	LEU	0	-0.026	-0.006	40.375	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	515	LEU	0	0.049	0.030	37.937	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	516	GLN	0	0.046	0.024	41.189	0.001	0.001	0.000	0.000	0.000	0.000
250	B	517	LYS	1	0.890	0.945	43.600	-0.011	-0.011	0.000	0.000	0.000	0.000
251	B	518	LEU	0	-0.004	-0.024	37.783	-0.001	-0.001	0.000	0.000	0.000	0.000
252	B	519	LEU	0	-0.003	0.000	36.272	0.000	0.000	0.000	0.000	0.000	0.000
253	B	520	SER	0	-0.071	-0.008	39.778	0.002	0.002	0.000	0.000	0.000	0.000
254	B	521	LYS	1	0.980	0.963	41.296	-0.022	-0.022	0.000	0.000	0.000	0.000
255	B	522	LYS	1	0.895	0.955	42.382	-0.016	-0.016	0.000	0.000	0.000	0.000
256	B	523	PRO	0	0.047	0.016	40.876	0.000	0.000	0.000	0.000	0.000	0.000
257	B	524	GLU	-1	-0.916	-0.974	42.285	0.007	0.007	0.000	0.000	0.000	0.000
258	B	525	ASP	-1	-0.871	-0.911	44.836	0.011	0.011	0.000	0.000	0.000	0.000
259	B	526	ARG	1	0.647	0.829	37.847	-0.015	-0.015	0.000	0.000	0.000	0.000
260	B	527	PRO	0	0.015	0.017	41.520	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	528	ASN	0	-0.002	-0.021	39.916	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	529	THR	0	0.055	0.008	35.425	0.002	0.002	0.000	0.000	0.000	0.000
263	B	530	SER	0	0.016	0.016	38.657	0.000	0.000	0.000	0.000	0.000	0.000
264	B	531	GLU	-1	-0.990	-0.993	41.704	0.002	0.002	0.000	0.000	0.000	0.000
265	B	532	ILE	0	0.030	0.019	37.677	0.001	0.001	0.000	0.000	0.000	0.000
266	B	533	LEU	0	0.011	-0.003	37.102	0.001	0.001	0.000	0.000	0.000	0.000
267	B	534	ARG	1	0.956	0.968	40.433	0.006	0.006	0.000	0.000	0.000	0.000
268	B	535	THR	0	-0.014	0.007	43.071	0.001	0.001	0.000	0.000	0.000	0.000
269	B	536	LEU	0	0.004	0.002	37.724	0.001	0.001	0.000	0.000	0.000	0.000
270	B	537	THR	0	-0.017	-0.011	42.024	0.000	0.000	0.000	0.000	0.000	0.000
271	B	538	VAL	0	-0.055	-0.023	44.339	0.000	0.000	0.000	0.000	0.000	0.000
272	B	539	TRP	0	0.009	-0.006	40.501	0.001	0.001	0.000	0.000	0.000	0.000
273	B	540	LYS	1	0.924	1.001	39.501	0.003	0.003	0.000	0.000	0.000	0.000
274	B	541	LYS	1	0.951	0.976	45.233	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:255:GLY)