FMO DATABASE

FMODB ID: 55GKZ

Calculation Name: 3BLH-B-Xray547

Preferred Name: Cyclin T1

Target Type: SINGLE PROTEIN

Ligand Name: phosphothreonine | 2-amino-2-hydroxymethyl-propane-1,3-diol

Ligand 3-letter code: TPO | TRS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3BLH

Chain ID: B

ChEMBL ID: CHEMBL2108

UniProt ID: O60563

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	255
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3516138.946589
FMO2-HF: Nuclear repulsion	3412491.216274
FMO2-HF: Total energy	-103647.730316
FMO2-MP2: Total energy	-103950.890286

3D Structure Molmil

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(A:5:ARG)

Summations of interaction energy for fragment #1(A:5:ARG)

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.
-84.66	-76.824	23.294	-14.039	-17.092	-0.136

Interaction energy analysis for fragmet #1(A:5:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.755 / q_NPA : 1.866

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	A	7	ASN	0	0.067	0.055	2.604	-3.794	0.393	1.506	-2.086	-3.607	-0.017
4	A	8	ASN	0	0.046	-0.014	4.312	3.670	3.753	0.000	-0.026	-0.058	0.000
64	A	68	ARG	1	0.904	0.940	4.055	81.507	81.643	-0.001	-0.008	-0.127	0.000
143	A	147	GLU	-1	-0.929	-0.953	2.283	-123.836	-120.420	1.675	-2.032	-3.059	-0.021
144	A	148	LEU	0	0.029	0.018	4.446	0.557	0.710	-0.001	-0.012	-0.140	0.000
145	A	149	THR	0	-0.005	0.012	2.322	-0.281	1.698	1.507	-1.304	-2.182	-0.002
146	A	150	ILE	0	0.028	0.023	1.761	-47.960	-48.932	11.844	-5.928	-4.944	-0.075
147	A	151	ASP	-1	-0.854	-0.926	1.781	-93.086	-94.459	6.730	-2.592	-2.765	-0.020
148	A	152	HIS	0	-0.003	-0.009	3.681	7.562	7.789	0.034	-0.051	-0.210	-0.001
5	A	9	ASN	0	0.009	-0.019	5.630	-8.956	-8.956	0.000	0.000	0.000	0.000
6	A	10	LYS	1	0.995	0.998	6.812	41.442	41.442	0.000	0.000	0.000	0.000
7	A	11	ARG	1	0.905	0.982	6.559	64.403	64.403	0.000	0.000	0.000	0.000
8	A	12	TRP	0	-0.037	-0.025	5.480	5.509	5.509	0.000	0.000	0.000	0.000
9	A	13	TYR	0	-0.060	-0.019	5.232	-0.194	-0.194	0.000	0.000	0.000	0.000
10	A	14	PHE	0	-0.009	-0.003	10.915	0.868	0.868	0.000	0.000	0.000	0.000
11	A	15	THR	0	0.028	-0.008	14.560	1.077	1.077	0.000	0.000	0.000	0.000
12	A	16	ARG	1	0.866	0.881	18.087	27.119	27.119	0.000	0.000	0.000	0.000
13	A	17	GLU	-1	-0.902	-0.932	20.519	-23.911	-23.911	0.000	0.000	0.000	0.000
14	A	18	GLN	0	0.015	0.013	15.855	0.147	0.147	0.000	0.000	0.000	0.000
15	A	19	LEU	0	-0.039	-0.021	15.753	-0.506	-0.506	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.766	-0.846	19.455	-22.688	-22.688	0.000	0.000	0.000	0.000
17	A	21	ASN	0	-0.029	-0.019	22.629	1.239	1.239	0.000	0.000	0.000	0.000
18	A	22	SER	0	-0.020	-0.036	20.154	-0.553	-0.553	0.000	0.000	0.000	0.000
19	A	23	PRO	0	-0.014	-0.019	18.566	1.372	1.372	0.000	0.000	0.000	0.000
20	A	24	SER	0	0.010	-0.009	21.669	1.072	1.072	0.000	0.000	0.000	0.000
21	A	25	ARG	1	0.821	0.892	23.377	25.090	25.090	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.937	0.976	23.918	24.298	24.298	0.000	0.000	0.000	0.000
23	A	27	PHE	0	-0.107	-0.058	24.677	0.656	0.656	0.000	0.000	0.000	0.000
24	A	28	GLY	0	0.048	0.031	28.899	0.454	0.454	0.000	0.000	0.000	0.000
25	A	29	VAL	0	-0.067	-0.029	25.933	0.342	0.342	0.000	0.000	0.000	0.000
26	A	30	ASP	-1	-0.842	-0.917	27.117	-19.945	-19.945	0.000	0.000	0.000	0.000
27	A	31	PRO	0	0.013	-0.002	25.479	-0.647	-0.647	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.839	-0.922	25.409	-21.834	-21.834	0.000	0.000	0.000	0.000
29	A	33	LYS	1	0.911	0.976	27.302	19.722	19.722	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.746	-0.829	20.469	-28.405	-28.405	0.000	0.000	0.000	0.000
31	A	35	LEU	0	-0.014	-0.009	21.233	-1.268	-1.268	0.000	0.000	0.000	0.000
32	A	36	SER	0	-0.005	-0.008	23.305	-0.350	-0.350	0.000	0.000	0.000	0.000
33	A	37	TYR	0	-0.052	-0.025	23.850	0.158	0.158	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.812	0.883	15.764	32.192	32.192	0.000	0.000	0.000	0.000
35	A	39	GLN	0	-0.015	-0.002	20.420	-0.060	-0.060	0.000	0.000	0.000	0.000
36	A	40	GLN	0	-0.055	-0.033	22.476	0.210	0.210	0.000	0.000	0.000	0.000
37	A	41	ALA	0	0.024	0.009	20.114	0.150	0.150	0.000	0.000	0.000	0.000
38	A	42	ALA	0	0.001	0.004	18.499	-0.578	-0.578	0.000	0.000	0.000	0.000
39	A	43	ASN	0	0.000	-0.016	19.565	-0.423	-0.423	0.000	0.000	0.000	0.000
40	A	44	LEU	0	0.008	0.009	22.712	0.377	0.377	0.000	0.000	0.000	0.000
41	A	45	LEU	0	-0.022	-0.005	16.221	0.113	0.113	0.000	0.000	0.000	0.000
42	A	46	GLN	0	0.017	0.009	19.020	-1.436	-1.436	0.000	0.000	0.000	0.000
43	A	47	ASP	-1	-0.844	-0.886	20.608	-21.692	-21.692	0.000	0.000	0.000	0.000
44	A	48	MET	0	0.019	-0.006	21.096	0.518	0.518	0.000	0.000	0.000	0.000
45	A	49	GLY	0	0.017	0.002	19.546	0.050	0.050	0.000	0.000	0.000	0.000
46	A	50	GLN	0	0.009	0.001	20.423	0.005	0.005	0.000	0.000	0.000	0.000
47	A	51	ARG	1	0.823	0.876	22.975	21.481	21.481	0.000	0.000	0.000	0.000
48	A	52	LEU	0	-0.014	-0.004	21.112	0.511	0.511	0.000	0.000	0.000	0.000
49	A	53	ASN	0	-0.052	-0.014	22.638	-0.688	-0.688	0.000	0.000	0.000	0.000
50	A	54	VAL	0	-0.028	-0.002	17.085	-0.407	-0.407	0.000	0.000	0.000	0.000
51	A	55	SER	0	-0.016	-0.020	14.372	0.224	0.224	0.000	0.000	0.000	0.000
52	A	56	GLN	0	0.018	-0.014	15.111	0.866	0.866	0.000	0.000	0.000	0.000
53	A	57	LEU	0	0.018	0.021	7.925	-0.466	-0.466	0.000	0.000	0.000	0.000
54	A	58	THR	0	0.017	0.012	11.127	-3.104	-3.104	0.000	0.000	0.000	0.000
55	A	59	ILE	0	0.003	0.016	13.083	-0.890	-0.890	0.000	0.000	0.000	0.000
56	A	60	ASN	0	0.028	0.015	11.144	1.667	1.667	0.000	0.000	0.000	0.000
57	A	61	THR	0	-0.022	-0.043	8.108	-2.543	-2.543	0.000	0.000	0.000	0.000
58	A	62	ALA	0	0.019	0.020	9.914	-1.397	-1.397	0.000	0.000	0.000	0.000
59	A	63	ILE	0	0.012	0.007	13.147	0.680	0.680	0.000	0.000	0.000	0.000
60	A	64	VAL	0	-0.012	-0.004	7.739	0.594	0.594	0.000	0.000	0.000	0.000
61	A	65	TYR	0	-0.038	-0.042	7.273	1.254	1.254	0.000	0.000	0.000	0.000
62	A	66	MET	0	-0.032	0.008	11.390	1.576	1.576	0.000	0.000	0.000	0.000
63	A	67	HIS	0	0.052	0.004	12.917	1.084	1.084	0.000	0.000	0.000	0.000
65	A	69	PHE	0	0.024	0.014	11.707	1.315	1.315	0.000	0.000	0.000	0.000
66	A	70	TYR	0	-0.021	-0.040	14.383	1.141	1.141	0.000	0.000	0.000	0.000
67	A	71	MET	0	-0.060	0.002	13.455	1.861	1.861	0.000	0.000	0.000	0.000
68	A	72	ILE	0	-0.082	-0.036	12.933	0.353	0.353	0.000	0.000	0.000	0.000
69	A	73	GLN	0	-0.035	-0.022	16.407	3.439	3.439	0.000	0.000	0.000	0.000
70	A	74	SER	0	0.025	0.003	19.219	-0.200	-0.200	0.000	0.000	0.000	0.000
71	A	75	PHE	0	0.039	-0.008	20.493	0.209	0.209	0.000	0.000	0.000	0.000
72	A	76	THR	0	-0.041	0.001	24.012	0.242	0.242	0.000	0.000	0.000	0.000
73	A	77	ARG	1	0.925	0.973	23.933	24.585	24.585	0.000	0.000	0.000	0.000
74	A	78	PHE	0	0.014	0.004	21.605	0.127	0.127	0.000	0.000	0.000	0.000
75	A	79	PRO	0	0.092	0.056	23.199	-0.806	-0.806	0.000	0.000	0.000	0.000
76	A	80	GLY	0	0.083	0.041	21.933	-0.711	-0.711	0.000	0.000	0.000	0.000
77	A	81	ASN	0	-0.011	-0.022	22.397	-1.324	-1.324	0.000	0.000	0.000	0.000
78	A	82	SER	0	-0.002	0.006	23.814	0.516	0.516	0.000	0.000	0.000	0.000
79	A	83	VAL	0	0.009	0.002	17.652	-0.577	-0.577	0.000	0.000	0.000	0.000
80	A	84	ALA	0	0.010	0.017	18.541	-1.600	-1.600	0.000	0.000	0.000	0.000
81	A	85	PRO	0	0.027	-0.004	18.936	-1.190	-1.190	0.000	0.000	0.000	0.000
82	A	86	ALA	0	0.022	0.018	18.644	-0.562	-0.562	0.000	0.000	0.000	0.000
83	A	87	ALA	0	0.015	0.003	14.689	-1.630	-1.630	0.000	0.000	0.000	0.000
84	A	88	LEU	0	0.013	0.001	14.653	-2.470	-2.470	0.000	0.000	0.000	0.000
85	A	89	PHE	0	-0.002	-0.004	16.782	-0.521	-0.521	0.000	0.000	0.000	0.000
86	A	90	LEU	0	0.009	0.012	11.348	-0.805	-0.805	0.000	0.000	0.000	0.000
87	A	91	ALA	0	0.005	-0.006	11.973	-1.805	-1.805	0.000	0.000	0.000	0.000
88	A	92	ALA	0	-0.009	-0.010	12.972	-1.153	-1.153	0.000	0.000	0.000	0.000
89	A	93	LYS	1	0.753	0.861	14.950	35.144	35.144	0.000	0.000	0.000	0.000
90	A	94	VAL	0	-0.035	-0.004	8.288	-0.670	-0.670	0.000	0.000	0.000	0.000
91	A	95	GLU	-1	-0.866	-0.912	8.101	-61.845	-61.845	0.000	0.000	0.000	0.000
92	A	96	GLY	0	-0.009	0.002	11.512	2.401	2.401	0.000	0.000	0.000	0.000
93	A	97	GLN	0	0.004	0.013	14.652	2.011	2.011	0.000	0.000	0.000	0.000
94	A	98	PRO	0	0.040	0.014	17.244	0.826	0.826	0.000	0.000	0.000	0.000
95	A	99	LYS	1	0.842	0.931	19.188	28.644	28.644	0.000	0.000	0.000	0.000
96	A	100	LYS	1	0.984	0.980	21.818	21.347	21.347	0.000	0.000	0.000	0.000
97	A	101	LEU	0	0.053	0.031	22.513	0.107	0.107	0.000	0.000	0.000	0.000
98	A	102	GLU	-1	-0.878	-0.939	24.508	-20.141	-20.141	0.000	0.000	0.000	0.000
99	A	103	HIS	0	-0.041	-0.013	25.175	0.749	0.749	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.014	0.002	21.307	0.215	0.215	0.000	0.000	0.000	0.000
101	A	105	ILE	0	0.014	0.021	24.481	0.157	0.157	0.000	0.000	0.000	0.000
102	A	106	LYS	1	0.962	0.985	27.107	18.988	18.988	0.000	0.000	0.000	0.000
103	A	107	VAL	0	-0.020	-0.007	25.009	0.611	0.611	0.000	0.000	0.000	0.000
104	A	108	ALA	0	0.060	0.018	24.934	0.300	0.300	0.000	0.000	0.000	0.000
105	A	109	HIS	0	-0.050	-0.012	26.739	0.068	0.068	0.000	0.000	0.000	0.000
106	A	110	THR	0	0.005	-0.001	30.194	0.320	0.320	0.000	0.000	0.000	0.000
107	A	111	CYS	0	-0.095	-0.047	27.131	0.139	0.139	0.000	0.000	0.000	0.000
108	A	112	LEU	0	-0.052	-0.023	26.618	0.237	0.237	0.000	0.000	0.000	0.000
109	A	113	HIS	1	0.817	0.908	30.428	18.937	18.937	0.000	0.000	0.000	0.000
110	A	114	PRO	0	-0.005	-0.002	33.340	0.220	0.220	0.000	0.000	0.000	0.000
111	A	115	GLN	0	0.019	0.018	35.484	0.486	0.486	0.000	0.000	0.000	0.000
112	A	116	GLU	-1	-0.864	-0.915	37.018	-16.183	-16.183	0.000	0.000	0.000	0.000
113	A	117	SER	0	0.006	-0.003	37.682	-0.376	-0.376	0.000	0.000	0.000	0.000
114	A	118	LEU	0	-0.059	-0.031	32.277	-0.242	-0.242	0.000	0.000	0.000	0.000
115	A	119	PRO	0	0.016	0.002	34.704	0.431	0.431	0.000	0.000	0.000	0.000
116	A	120	ASP	-1	-0.839	-0.930	36.688	-16.028	-16.028	0.000	0.000	0.000	0.000
117	A	121	THR	0	-0.013	-0.003	34.283	0.023	0.023	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.952	0.979	35.575	14.757	14.757	0.000	0.000	0.000	0.000
119	A	123	SER	0	-0.035	-0.017	37.600	0.150	0.150	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.830	-0.936	36.178	-17.255	-17.255	0.000	0.000	0.000	0.000
121	A	125	ALA	0	-0.037	-0.010	34.855	-0.476	-0.476	0.000	0.000	0.000	0.000
122	A	126	TYR	0	-0.008	0.001	30.728	-0.752	-0.752	0.000	0.000	0.000	0.000
123	A	127	LEU	0	0.024	0.000	31.520	-0.842	-0.842	0.000	0.000	0.000	0.000
124	A	128	GLN	0	-0.037	-0.019	29.443	-0.258	-0.258	0.000	0.000	0.000	0.000
125	A	129	GLN	0	0.007	0.001	28.986	-0.292	-0.292	0.000	0.000	0.000	0.000
126	A	130	VAL	0	-0.047	-0.030	26.947	-1.057	-1.057	0.000	0.000	0.000	0.000
127	A	131	GLN	0	0.023	0.006	25.508	-1.684	-1.684	0.000	0.000	0.000	0.000
128	A	132	ASP	-1	-0.848	-0.911	24.655	-22.452	-22.452	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.045	-0.015	20.549	-1.152	-1.152	0.000	0.000	0.000	0.000
130	A	134	VAL	0	0.031	0.016	20.586	-1.708	-1.708	0.000	0.000	0.000	0.000
131	A	135	ILE	0	0.008	0.006	19.915	-1.542	-1.542	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.019	-0.009	19.631	-1.179	-1.179	0.000	0.000	0.000	0.000
133	A	137	GLU	-1	-0.802	-0.891	15.420	-36.851	-36.851	0.000	0.000	0.000	0.000
134	A	138	SER	0	-0.015	-0.006	15.344	-3.047	-3.047	0.000	0.000	0.000	0.000
135	A	139	ILE	0	0.016	0.008	15.699	-1.513	-1.513	0.000	0.000	0.000	0.000
136	A	140	ILE	0	-0.004	0.011	12.777	-1.706	-1.706	0.000	0.000	0.000	0.000
137	A	141	LEU	0	-0.015	-0.010	10.813	-3.422	-3.422	0.000	0.000	0.000	0.000
138	A	142	GLN	0	-0.043	-0.017	10.657	-3.220	-3.220	0.000	0.000	0.000	0.000
139	A	143	THR	0	-0.039	-0.019	12.504	-0.547	-0.547	0.000	0.000	0.000	0.000
140	A	144	LEU	0	-0.024	-0.011	8.602	-1.212	-1.212	0.000	0.000	0.000	0.000
141	A	145	GLY	0	0.008	0.014	7.669	-7.138	-7.138	0.000	0.000	0.000	0.000
142	A	146	PHE	0	-0.013	-0.025	7.233	-4.625	-4.625	0.000	0.000	0.000	0.000
149	A	153	PRO	0	0.024	0.011	7.298	0.065	0.065	0.000	0.000	0.000	0.000
150	A	154	HIS	0	0.042	-0.008	9.936	-0.919	-0.919	0.000	0.000	0.000	0.000
151	A	155	THR	0	-0.024	-0.003	6.241	5.083	5.083	0.000	0.000	0.000	0.000
152	A	156	HIS	0	-0.051	-0.045	5.643	7.428	7.428	0.000	0.000	0.000	0.000
153	A	157	VAL	0	0.017	0.015	10.761	2.806	2.806	0.000	0.000	0.000	0.000
154	A	158	VAL	0	-0.015	0.013	13.058	2.334	2.334	0.000	0.000	0.000	0.000
155	A	159	LYS	1	0.968	0.985	9.885	46.779	46.779	0.000	0.000	0.000	0.000
156	A	160	CYS	0	0.018	0.023	14.622	2.267	2.267	0.000	0.000	0.000	0.000
157	A	161	THR	0	0.007	-0.029	16.600	1.810	1.810	0.000	0.000	0.000	0.000
158	A	162	GLN	0	-0.022	-0.009	17.878	0.865	0.865	0.000	0.000	0.000	0.000
159	A	163	LEU	0	-0.042	-0.023	16.586	1.231	1.231	0.000	0.000	0.000	0.000
160	A	164	VAL	0	-0.015	0.004	20.244	0.682	0.682	0.000	0.000	0.000	0.000
161	A	165	ARG	1	0.887	0.947	22.588	22.275	22.275	0.000	0.000	0.000	0.000
162	A	166	ALA	0	0.051	0.038	22.261	0.834	0.834	0.000	0.000	0.000	0.000
163	A	167	SER	0	0.047	0.032	24.217	-0.120	-0.120	0.000	0.000	0.000	0.000
164	A	168	LYS	1	0.982	0.967	24.062	20.934	20.934	0.000	0.000	0.000	0.000
165	A	169	ASP	-1	-0.930	-0.946	24.065	-20.909	-20.909	0.000	0.000	0.000	0.000
166	A	170	LEU	0	0.095	0.061	22.718	-0.658	-0.658	0.000	0.000	0.000	0.000
167	A	171	ALA	0	0.019	0.014	20.101	-1.103	-1.103	0.000	0.000	0.000	0.000
168	A	172	GLN	0	-0.044	-0.034	19.662	-1.170	-1.170	0.000	0.000	0.000	0.000
169	A	173	THR	0	0.020	0.012	21.095	-0.724	-0.724	0.000	0.000	0.000	0.000
170	A	174	SER	0	0.017	-0.014	18.017	-0.641	-0.641	0.000	0.000	0.000	0.000
171	A	175	TYR	0	-0.010	-0.010	14.817	-1.616	-1.616	0.000	0.000	0.000	0.000
172	A	176	PHE	0	0.003	-0.007	17.134	-1.241	-1.241	0.000	0.000	0.000	0.000
173	A	177	MET	0	-0.012	0.020	18.742	-0.483	-0.483	0.000	0.000	0.000	0.000
174	A	178	ALA	0	0.045	0.015	13.439	-0.783	-0.783	0.000	0.000	0.000	0.000
175	A	179	THR	0	0.000	0.004	14.756	-2.433	-2.433	0.000	0.000	0.000	0.000
176	A	180	ASN	0	-0.017	-0.005	16.268	0.310	0.310	0.000	0.000	0.000	0.000
177	A	181	SER	0	0.003	0.001	14.696	-0.437	-0.437	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.018	0.016	11.138	-0.424	-0.424	0.000	0.000	0.000	0.000
179	A	183	HIS	0	-0.063	-0.042	15.164	1.092	1.092	0.000	0.000	0.000	0.000
180	A	184	LEU	0	-0.022	-0.011	18.598	0.770	0.770	0.000	0.000	0.000	0.000
181	A	185	THR	0	-0.005	-0.004	17.125	0.681	0.681	0.000	0.000	0.000	0.000
182	A	186	THR	0	0.035	0.002	16.130	-0.553	-0.553	0.000	0.000	0.000	0.000
183	A	187	PHE	0	0.037	0.014	14.481	-2.220	-2.220	0.000	0.000	0.000	0.000
184	A	188	SER	0	-0.017	-0.008	10.602	-1.262	-1.262	0.000	0.000	0.000	0.000
185	A	189	LEU	0	-0.040	-0.009	9.929	-4.673	-4.673	0.000	0.000	0.000	0.000
186	A	190	GLN	0	0.013	0.015	12.058	1.578	1.578	0.000	0.000	0.000	0.000
187	A	191	TYR	0	0.021	0.008	11.931	0.397	0.397	0.000	0.000	0.000	0.000
188	A	192	THR	0	0.017	0.015	7.390	-2.684	-2.684	0.000	0.000	0.000	0.000
189	A	193	PRO	0	0.020	0.005	5.203	4.452	4.452	0.000	0.000	0.000	0.000
190	A	194	PRO	0	0.022	0.007	6.750	3.807	3.807	0.000	0.000	0.000	0.000
191	A	195	VAL	0	0.070	0.050	9.974	3.552	3.552	0.000	0.000	0.000	0.000
192	A	196	VAL	0	0.008	-0.001	11.548	2.808	2.808	0.000	0.000	0.000	0.000
193	A	197	ALA	0	-0.006	-0.003	11.473	2.399	2.399	0.000	0.000	0.000	0.000
194	A	198	CYS	0	-0.035	-0.004	13.377	2.623	2.623	0.000	0.000	0.000	0.000
195	A	199	VAL	0	0.031	0.018	15.961	1.966	1.966	0.000	0.000	0.000	0.000
196	A	200	CYS	0	-0.088	-0.038	15.502	1.443	1.443	0.000	0.000	0.000	0.000
197	A	201	ILE	0	0.018	0.002	16.445	1.199	1.199	0.000	0.000	0.000	0.000
198	A	202	HIS	0	-0.007	-0.006	19.302	1.182	1.182	0.000	0.000	0.000	0.000
199	A	203	LEU	0	0.008	-0.002	21.255	1.064	1.064	0.000	0.000	0.000	0.000
200	A	204	ALA	0	-0.017	-0.005	21.480	1.027	1.027	0.000	0.000	0.000	0.000
201	A	205	CYS	0	-0.041	-0.009	22.655	0.863	0.863	0.000	0.000	0.000	0.000
202	A	206	LYS	1	0.863	0.913	25.271	22.925	22.925	0.000	0.000	0.000	0.000
203	A	207	TRP	0	-0.051	-0.033	26.315	0.750	0.750	0.000	0.000	0.000	0.000
204	A	208	SER	0	-0.057	-0.059	26.077	0.609	0.609	0.000	0.000	0.000	0.000
205	A	209	ASN	0	-0.069	-0.021	28.785	0.767	0.767	0.000	0.000	0.000	0.000
206	A	210	TRP	0	0.016	0.010	26.308	0.488	0.488	0.000	0.000	0.000	0.000
207	A	211	GLU	-1	-0.914	-0.957	27.615	-18.695	-18.695	0.000	0.000	0.000	0.000
208	A	212	ILE	0	-0.053	-0.034	21.852	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	213	PRO	0	-0.005	-0.008	26.093	-0.061	-0.061	0.000	0.000	0.000	0.000
210	A	214	VAL	0	-0.035	-0.010	26.273	-0.808	-0.808	0.000	0.000	0.000	0.000
211	A	215	SER	0	-0.021	-0.006	24.786	0.304	0.304	0.000	0.000	0.000	0.000
212	A	216	THR	0	0.015	-0.024	26.902	0.403	0.403	0.000	0.000	0.000	0.000
213	A	217	ASP	-1	-0.914	-0.936	25.643	-21.276	-21.276	0.000	0.000	0.000	0.000
214	A	218	GLY	0	-0.013	0.002	27.968	0.116	0.116	0.000	0.000	0.000	0.000
215	A	219	LYS	1	0.891	0.971	19.839	26.328	26.328	0.000	0.000	0.000	0.000
216	A	220	HIS	1	0.912	0.953	22.576	22.523	22.523	0.000	0.000	0.000	0.000
217	A	221	TRP	0	0.076	0.025	17.669	-1.453	-1.453	0.000	0.000	0.000	0.000
218	A	222	TRP	0	0.067	0.017	17.420	-0.754	-0.754	0.000	0.000	0.000	0.000
219	A	223	GLU	-1	-0.844	-0.917	16.501	-26.323	-26.323	0.000	0.000	0.000	0.000
220	A	224	TYR	0	-0.065	-0.046	17.108	-0.489	-0.489	0.000	0.000	0.000	0.000
221	A	225	VAL	0	-0.081	-0.037	12.481	-1.398	-1.398	0.000	0.000	0.000	0.000
222	A	226	ASP	-1	-0.807	-0.916	10.782	-45.716	-45.716	0.000	0.000	0.000	0.000
223	A	227	ALA	0	-0.003	-0.001	13.187	1.995	1.995	0.000	0.000	0.000	0.000
224	A	228	THR	0	-0.095	-0.067	13.471	1.468	1.468	0.000	0.000	0.000	0.000
225	A	229	VAL	0	-0.022	-0.003	14.747	0.865	0.865	0.000	0.000	0.000	0.000
226	A	230	THR	0	0.000	-0.022	17.340	0.543	0.543	0.000	0.000	0.000	0.000
227	A	231	LEU	0	0.024	0.008	20.939	-0.633	-0.633	0.000	0.000	0.000	0.000
228	A	232	GLU	-1	-0.809	-0.896	23.478	-23.094	-23.094	0.000	0.000	0.000	0.000
229	A	233	LEU	0	0.020	0.023	16.663	-0.183	-0.183	0.000	0.000	0.000	0.000
230	A	234	LEU	0	0.012	0.004	17.597	-0.836	-0.836	0.000	0.000	0.000	0.000
231	A	235	ASP	-1	-0.799	-0.863	20.936	-21.844	-21.844	0.000	0.000	0.000	0.000
232	A	236	GLU	-1	-0.953	-0.967	22.197	-25.226	-25.226	0.000	0.000	0.000	0.000
233	A	237	LEU	0	-0.006	-0.013	17.019	-0.058	-0.058	0.000	0.000	0.000	0.000
234	A	238	THR	0	-0.069	-0.069	20.964	0.134	0.134	0.000	0.000	0.000	0.000
235	A	239	HIS	0	0.045	0.041	22.732	1.042	1.042	0.000	0.000	0.000	0.000
236	A	240	GLU	-1	-0.791	-0.877	21.932	-26.570	-26.570	0.000	0.000	0.000	0.000
237	A	241	LEU	0	-0.040	-0.021	18.837	0.049	0.049	0.000	0.000	0.000	0.000
238	A	242	LEU	0	0.010	0.005	22.378	0.109	0.109	0.000	0.000	0.000	0.000
239	A	243	GLN	0	0.050	0.019	25.751	0.354	0.354	0.000	0.000	0.000	0.000
240	A	244	ILE	0	-0.042	-0.013	22.571	0.500	0.500	0.000	0.000	0.000	0.000
241	A	245	LEU	0	-0.032	-0.012	22.370	0.171	0.171	0.000	0.000	0.000	0.000
242	A	246	GLU	-1	-0.909	-0.969	25.944	-18.958	-18.958	0.000	0.000	0.000	0.000
243	A	247	LYS	1	0.890	0.959	28.816	20.873	20.873	0.000	0.000	0.000	0.000
244	A	248	THR	0	-0.027	-0.015	25.612	-0.157	-0.157	0.000	0.000	0.000	0.000
245	A	249	PRO	0	0.028	-0.001	28.573	0.134	0.134	0.000	0.000	0.000	0.000
246	A	250	ASN	0	-0.069	-0.045	29.974	-0.100	-0.100	0.000	0.000	0.000	0.000
247	A	251	ARG	1	0.865	0.951	22.859	24.009	24.009	0.000	0.000	0.000	0.000
248	A	252	LEU	0	0.082	0.032	26.393	-0.314	-0.314	0.000	0.000	0.000	0.000
249	A	253	LYS	1	0.969	0.988	28.454	17.166	17.166	0.000	0.000	0.000	0.000
250	A	254	ARG	1	0.902	0.947	23.818	23.091	23.091	0.000	0.000	0.000	0.000
251	A	255	ILE	0	0.008	0.016	24.514	-0.348	-0.348	0.000	0.000	0.000	0.000
252	A	256	TRP	0	0.012	0.036	27.955	0.116	0.116	0.000	0.000	0.000	0.000
253	A	257	ASN	0	0.022	0.014	31.525	0.211	0.211	0.000	0.000	0.000	0.000
254	A	258	TRP	0	-0.034	-0.024	33.656	0.392	0.392	0.000	0.000	0.000	0.000
255	A	259	ARG	0	-0.007	0.014	32.661	2.448	2.448	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ARG)