FMO DATABASE

FMODB ID: KG3R3

Calculation Name: 5B58-T-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5B58

Chain ID: T

ChEMBL ID:

UniProt ID: B4EKB4

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	265
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3074991.108094
FMO2-HF: Nuclear repulsion	2980287.781723
FMO2-HF: Total energy	-94703.326371
FMO2-MP2: Total energy	-94985.417861

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(T:41:ARG)

Summations of interaction energy for fragment #1(T:41: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.
-88.65	-81.331	55.984	-27.354	-35.951	-0.191

Interaction energy analysis for fragmet #1(T:41:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.802 / q_NPA : 0.915

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	T	43	ILE	0	-0.003	0.006	3.809	-1.157	0.763	-0.026	-0.861	-1.033	0.005
4	T	44	VAL	0	-0.013	-0.010	6.427	2.973	2.973	0.000	0.000	0.000	0.000
5	T	45	ILE	0	-0.036	-0.016	10.080	0.088	0.088	0.000	0.000	0.000	0.000
6	T	46	GLY	0	0.095	0.035	13.191	1.161	1.161	0.000	0.000	0.000	0.000
7	T	47	GLY	0	0.017	-0.014	15.425	-0.553	-0.553	0.000	0.000	0.000	0.000
8	T	48	ALA	0	0.037	0.017	16.776	-0.305	-0.305	0.000	0.000	0.000	0.000
9	T	49	LEU	0	0.028	0.023	13.733	0.201	0.201	0.000	0.000	0.000	0.000
10	T	50	ALA	0	0.037	0.016	12.203	-0.765	-0.765	0.000	0.000	0.000	0.000
11	T	51	GLU	-1	-0.824	-0.886	13.243	-14.732	-14.732	0.000	0.000	0.000	0.000
12	T	52	THR	0	-0.052	-0.033	15.104	0.631	0.631	0.000	0.000	0.000	0.000
13	T	53	ALA	0	0.022	0.009	9.929	0.219	0.219	0.000	0.000	0.000	0.000
14	T	54	PHE	0	-0.025	-0.009	10.555	-0.127	-0.127	0.000	0.000	0.000	0.000
15	T	55	ALA	0	-0.043	-0.012	13.047	0.700	0.700	0.000	0.000	0.000	0.000
16	T	56	LEU	0	-0.051	-0.007	12.883	0.940	0.940	0.000	0.000	0.000	0.000
17	T	57	GLY	0	0.002	-0.004	13.779	0.687	0.687	0.000	0.000	0.000	0.000
18	T	58	GLY	0	-0.029	-0.006	12.680	-0.468	-0.468	0.000	0.000	0.000	0.000
19	T	59	ALA	0	-0.016	-0.027	9.494	-0.784	-0.784	0.000	0.000	0.000	0.000
20	T	60	GLU	-1	-0.935	-0.980	7.286	-33.280	-33.280	0.000	0.000	0.000	0.000
21	T	61	THR	0	-0.002	0.022	8.278	2.021	2.021	0.000	0.000	0.000	0.000
22	T	62	PRO	0	0.002	-0.021	9.075	-1.099	-1.099	0.000	0.000	0.000	0.000
23	T	63	ARG	1	0.826	0.910	7.991	17.920	17.920	0.000	0.000	0.000	0.000
24	T	64	TYR	0	0.011	0.017	4.287	-1.739	-1.607	-0.001	-0.016	-0.115	0.000
25	T	65	ARG	1	0.939	0.954	1.778	28.001	23.813	14.532	-4.450	-5.895	0.040
26	T	66	LEU	0	0.006	0.012	2.628	-7.868	-6.226	0.916	-1.199	-1.359	-0.014
27	T	67	VAL	0	-0.055	-0.036	2.200	-2.857	-2.555	7.601	-1.979	-5.924	-0.009
28	T	68	GLY	0	0.005	-0.007	4.502	-2.350	-2.152	-0.001	-0.022	-0.174	0.000
29	T	69	ALA	0	0.005	0.001	6.618	1.481	1.481	0.000	0.000	0.000	0.000
30	T	70	ASP	-1	-0.700	-0.823	10.227	-20.035	-20.035	0.000	0.000	0.000	0.000
31	T	71	THR	0	-0.026	-0.028	13.341	0.065	0.065	0.000	0.000	0.000	0.000
32	T	72	THR	0	-0.084	-0.067	16.016	0.818	0.818	0.000	0.000	0.000	0.000
33	T	73	CYS	0	-0.032	0.019	14.466	0.578	0.578	0.000	0.000	0.000	0.000
34	T	74	THR	0	0.007	0.000	15.927	-0.806	-0.806	0.000	0.000	0.000	0.000
35	T	75	TYR	0	-0.011	0.018	18.530	0.447	0.447	0.000	0.000	0.000	0.000
36	T	76	PRO	0	0.042	0.010	15.818	-0.447	-0.447	0.000	0.000	0.000	0.000
37	T	77	ASP	-1	-0.807	-0.939	17.082	-16.194	-16.194	0.000	0.000	0.000	0.000
38	T	78	ALA	0	-0.068	-0.032	13.012	-0.736	-0.736	0.000	0.000	0.000	0.000
39	T	79	ALA	0	0.075	0.034	12.208	-1.964	-1.964	0.000	0.000	0.000	0.000
40	T	80	LYS	1	0.868	0.939	12.421	14.817	14.817	0.000	0.000	0.000	0.000
41	T	81	ARG	1	0.960	0.971	11.394	20.477	20.477	0.000	0.000	0.000	0.000
42	T	82	LEU	0	-0.035	0.020	7.303	-1.144	-1.144	0.000	0.000	0.000	0.000
43	T	83	PRO	0	0.048	0.030	5.314	3.253	3.253	0.000	0.000	0.000	0.000
44	T	84	LYS	1	0.795	0.888	8.374	23.136	23.136	0.000	0.000	0.000	0.000
45	T	85	VAL	0	0.006	0.009	8.326	0.164	0.164	0.000	0.000	0.000	0.000
46	T	86	GLY	0	0.036	0.023	11.094	1.195	1.195	0.000	0.000	0.000	0.000
47	T	87	TYR	0	0.027	-0.008	14.675	-0.724	-0.724	0.000	0.000	0.000	0.000
48	T	88	GLN	0	0.035	0.012	16.035	-0.460	-0.460	0.000	0.000	0.000	0.000
49	T	89	ARG	1	0.906	0.947	17.101	13.320	13.320	0.000	0.000	0.000	0.000
50	T	90	ALA	0	-0.020	-0.009	17.974	0.815	0.815	0.000	0.000	0.000	0.000
51	T	91	LEU	0	-0.005	0.010	12.863	-0.887	-0.887	0.000	0.000	0.000	0.000
52	T	92	SER	0	0.002	-0.003	13.951	0.668	0.668	0.000	0.000	0.000	0.000
53	T	93	ALA	0	0.041	0.021	12.313	-1.790	-1.790	0.000	0.000	0.000	0.000
54	T	94	GLU	-1	-0.791	-0.886	10.819	-23.061	-23.061	0.000	0.000	0.000	0.000
55	T	95	GLY	0	0.043	0.025	9.846	-2.472	-2.472	0.000	0.000	0.000	0.000
56	T	96	LEU	0	-0.014	0.000	8.021	-3.850	-3.850	0.000	0.000	0.000	0.000
57	T	97	LEU	0	0.020	-0.011	6.504	-6.325	-6.325	0.000	0.000	0.000	0.000
58	T	98	SER	0	-0.063	-0.025	6.095	-5.849	-5.849	0.000	0.000	0.000	0.000
59	T	99	LEU	0	-0.021	-0.009	3.109	-5.220	-4.074	0.032	-0.482	-0.696	-0.003
60	T	100	ARG	1	0.879	0.945	1.733	5.609	6.312	17.644	-8.703	-9.645	-0.094
61	T	101	PRO	0	-0.026	-0.007	2.260	-25.546	-22.018	5.860	-4.210	-5.178	-0.054
62	T	102	ASP	-1	-0.861	-0.943	2.097	-58.363	-56.758	9.427	-5.382	-5.651	-0.062
63	T	103	LEU	0	-0.005	-0.004	3.958	7.759	8.090	0.000	-0.050	-0.281	0.000
64	T	104	VAL	0	-0.040	-0.029	6.003	-3.874	-3.874	0.000	0.000	0.000	0.000
65	T	105	LEU	0	-0.010	0.003	8.575	3.077	3.077	0.000	0.000	0.000	0.000
66	T	106	ALA	0	0.010	-0.010	10.950	-0.489	-0.489	0.000	0.000	0.000	0.000
67	T	107	SER	0	0.015	-0.021	14.114	0.652	0.652	0.000	0.000	0.000	0.000
68	T	108	ALA	0	0.049	0.031	17.425	-0.163	-0.163	0.000	0.000	0.000	0.000
69	T	109	GLU	-1	-0.946	-0.958	20.326	-14.113	-14.113	0.000	0.000	0.000	0.000
70	T	110	ALA	0	-0.046	-0.008	15.826	-0.032	-0.032	0.000	0.000	0.000	0.000
71	T	111	GLY	0	-0.004	0.013	17.879	0.570	0.570	0.000	0.000	0.000	0.000
72	T	112	PRO	0	0.015	0.000	18.073	-0.615	-0.615	0.000	0.000	0.000	0.000
73	T	113	PRO	0	0.077	0.010	19.390	-0.816	-0.816	0.000	0.000	0.000	0.000
74	T	114	THR	0	0.025	0.012	20.177	-0.530	-0.530	0.000	0.000	0.000	0.000
75	T	115	ALA	0	0.034	0.030	16.181	-0.385	-0.385	0.000	0.000	0.000	0.000
76	T	116	ILE	0	0.016	-0.001	14.811	-1.166	-1.166	0.000	0.000	0.000	0.000
77	T	117	ALA	0	-0.012	0.000	15.505	-0.794	-0.794	0.000	0.000	0.000	0.000
78	T	118	GLN	0	0.022	0.011	15.859	-0.772	-0.772	0.000	0.000	0.000	0.000
79	T	119	VAL	0	0.011	0.006	10.349	-0.761	-0.761	0.000	0.000	0.000	0.000
80	T	120	LYS	1	0.950	0.968	12.169	16.855	16.855	0.000	0.000	0.000	0.000
81	T	121	GLY	0	-0.026	-0.005	14.044	0.091	0.091	0.000	0.000	0.000	0.000
82	T	122	ALA	0	-0.050	-0.023	11.513	0.509	0.509	0.000	0.000	0.000	0.000
83	T	123	GLY	0	-0.011	-0.001	11.459	-1.135	-1.135	0.000	0.000	0.000	0.000
84	T	124	VAL	0	-0.046	-0.003	6.597	-1.029	-1.029	0.000	0.000	0.000	0.000
85	T	125	THR	0	0.043	0.026	8.442	3.222	3.222	0.000	0.000	0.000	0.000
86	T	126	VAL	0	-0.014	-0.018	9.172	-2.102	-2.102	0.000	0.000	0.000	0.000
87	T	127	THR	0	-0.010	0.003	11.557	2.040	2.040	0.000	0.000	0.000	0.000
88	T	128	THR	0	-0.035	-0.021	13.477	-0.877	-0.877	0.000	0.000	0.000	0.000
89	T	129	PHE	0	-0.037	-0.008	13.118	0.647	0.647	0.000	0.000	0.000	0.000
90	T	130	ASP	-1	-0.786	-0.885	18.361	-12.179	-12.179	0.000	0.000	0.000	0.000
91	T	131	GLU	-1	-0.796	-0.879	21.922	-12.790	-12.790	0.000	0.000	0.000	0.000
92	T	132	ARG	1	0.824	0.887	24.388	11.414	11.414	0.000	0.000	0.000	0.000
93	T	133	HIS	0	-0.065	-0.036	26.983	0.613	0.613	0.000	0.000	0.000	0.000
94	T	134	ASP	-1	-0.779	-0.908	28.090	-9.990	-9.990	0.000	0.000	0.000	0.000
95	T	135	VAL	0	0.031	0.015	27.176	-0.417	-0.417	0.000	0.000	0.000	0.000
96	T	136	GLU	-1	-0.799	-0.854	25.955	-11.169	-11.169	0.000	0.000	0.000	0.000
97	T	137	SER	0	-0.040	-0.021	24.376	-0.595	-0.595	0.000	0.000	0.000	0.000
98	T	138	VAL	0	-0.019	-0.013	22.252	-0.627	-0.627	0.000	0.000	0.000	0.000
99	T	139	ARG	1	0.835	0.879	21.310	10.201	10.201	0.000	0.000	0.000	0.000
100	T	140	ALA	0	0.033	0.032	20.896	-0.408	-0.408	0.000	0.000	0.000	0.000
101	T	141	LYS	1	0.819	0.901	17.547	13.116	13.116	0.000	0.000	0.000	0.000
102	T	142	ILE	0	-0.001	-0.006	16.414	-0.926	-0.926	0.000	0.000	0.000	0.000
103	T	143	THR	0	-0.032	-0.035	16.547	-0.562	-0.562	0.000	0.000	0.000	0.000
104	T	144	GLY	0	0.042	0.024	16.194	-0.319	-0.319	0.000	0.000	0.000	0.000
105	T	145	VAL	0	-0.028	-0.017	11.139	-0.991	-0.991	0.000	0.000	0.000	0.000
106	T	146	ALA	0	-0.003	0.004	11.580	-1.115	-1.115	0.000	0.000	0.000	0.000
107	T	147	GLN	0	-0.038	-0.009	12.765	0.419	0.419	0.000	0.000	0.000	0.000
108	T	148	ALA	0	-0.023	-0.008	10.144	-0.384	-0.384	0.000	0.000	0.000	0.000
109	T	149	LEU	0	-0.049	-0.030	6.655	-1.791	-1.791	0.000	0.000	0.000	0.000
110	T	150	ASP	-1	-0.837	-0.897	8.811	-17.512	-17.512	0.000	0.000	0.000	0.000
111	T	151	VAL	0	-0.038	-0.031	10.828	0.628	0.628	0.000	0.000	0.000	0.000
112	T	152	ARG	1	0.930	0.941	13.269	13.270	13.270	0.000	0.000	0.000	0.000
113	T	153	ASP	-1	-0.843	-0.912	16.639	-12.485	-12.485	0.000	0.000	0.000	0.000
114	T	154	ALA	0	0.033	0.020	15.304	0.457	0.457	0.000	0.000	0.000	0.000
115	T	155	GLY	0	0.042	0.001	16.779	0.215	0.215	0.000	0.000	0.000	0.000
116	T	156	ALA	0	-0.038	-0.011	17.920	0.460	0.460	0.000	0.000	0.000	0.000
117	T	157	ALA	0	0.023	0.011	20.566	0.463	0.463	0.000	0.000	0.000	0.000
118	T	158	LEU	0	-0.053	-0.033	17.766	0.394	0.394	0.000	0.000	0.000	0.000
119	T	159	LEU	0	0.029	0.006	21.120	0.305	0.305	0.000	0.000	0.000	0.000
120	T	160	GLN	0	0.009	0.009	23.054	0.307	0.307	0.000	0.000	0.000	0.000
121	T	161	ARG	1	0.934	0.977	20.121	13.053	13.053	0.000	0.000	0.000	0.000
122	T	162	PHE	0	-0.018	0.000	23.771	0.249	0.249	0.000	0.000	0.000	0.000
123	T	163	ASP	-1	-0.844	-0.943	25.851	-9.600	-9.600	0.000	0.000	0.000	0.000
124	T	164	ARG	1	0.904	0.967	28.490	8.923	8.923	0.000	0.000	0.000	0.000
125	T	165	ASP	-1	-0.863	-0.943	28.201	-9.856	-9.856	0.000	0.000	0.000	0.000
126	T	166	TRP	0	-0.050	-0.029	29.064	0.201	0.201	0.000	0.000	0.000	0.000
127	T	167	GLN	0	-0.086	-0.055	30.927	0.126	0.126	0.000	0.000	0.000	0.000
128	T	168	ALA	0	-0.006	-0.003	33.737	0.250	0.250	0.000	0.000	0.000	0.000
129	T	169	ALA	0	-0.021	0.000	32.335	0.184	0.184	0.000	0.000	0.000	0.000
130	T	170	ARG	1	0.907	0.951	34.197	8.791	8.791	0.000	0.000	0.000	0.000
131	T	171	ASP	-1	-0.818	-0.903	36.620	-7.685	-7.685	0.000	0.000	0.000	0.000
132	T	172	ALA	0	-0.042	-0.031	37.337	0.209	0.209	0.000	0.000	0.000	0.000
133	T	173	VAL	0	-0.045	-0.023	36.935	0.170	0.170	0.000	0.000	0.000	0.000
134	T	174	ALA	0	-0.029	-0.018	39.849	0.181	0.181	0.000	0.000	0.000	0.000
135	T	175	ALA	0	-0.033	0.006	42.275	0.200	0.200	0.000	0.000	0.000	0.000
136	T	176	ARG	1	0.914	0.950	43.780	6.721	6.721	0.000	0.000	0.000	0.000
137	T	177	VAL	0	0.039	0.038	43.916	-0.177	-0.177	0.000	0.000	0.000	0.000
138	T	178	PRO	0	-0.005	-0.002	41.658	0.154	0.154	0.000	0.000	0.000	0.000
139	T	179	GLY	0	0.049	0.014	44.701	0.029	0.029	0.000	0.000	0.000	0.000
140	T	180	GLY	0	-0.082	-0.027	48.083	0.146	0.146	0.000	0.000	0.000	0.000
141	T	181	ALA	0	0.007	0.010	49.453	0.153	0.153	0.000	0.000	0.000	0.000
142	T	182	GLN	0	-0.017	-0.021	48.946	-0.065	-0.065	0.000	0.000	0.000	0.000
143	T	183	PRO	0	-0.002	-0.003	44.150	-0.015	-0.015	0.000	0.000	0.000	0.000
144	T	184	PRO	0	0.027	0.033	43.891	0.047	0.047	0.000	0.000	0.000	0.000
145	T	185	ARG	1	0.863	0.926	44.242	6.553	6.553	0.000	0.000	0.000	0.000
146	T	186	VAL	0	0.003	0.000	39.286	0.028	0.028	0.000	0.000	0.000	0.000
147	T	187	LEU	0	0.033	0.029	40.639	-0.046	-0.046	0.000	0.000	0.000	0.000
148	T	188	PHE	0	0.021	0.003	31.854	-0.078	-0.078	0.000	0.000	0.000	0.000
149	T	189	VAL	0	-0.002	-0.009	36.141	0.026	0.026	0.000	0.000	0.000	0.000
150	T	190	LEU	0	-0.035	-0.011	29.250	-0.214	-0.214	0.000	0.000	0.000	0.000
151	T	191	ASN	0	-0.018	-0.026	31.026	-0.006	-0.006	0.000	0.000	0.000	0.000
152	T	192	HIS	0	0.069	0.017	34.047	0.055	0.055	0.000	0.000	0.000	0.000
153	T	193	THR	0	-0.043	-0.009	35.755	-0.248	-0.248	0.000	0.000	0.000	0.000
154	T	194	GLY	0	0.038	0.018	37.883	0.247	0.247	0.000	0.000	0.000	0.000
155	T	195	THR	0	0.004	-0.009	40.096	-0.105	-0.105	0.000	0.000	0.000	0.000
156	T	196	GLN	0	-0.005	-0.002	41.125	0.079	0.079	0.000	0.000	0.000	0.000
157	T	197	ALA	0	0.023	0.029	38.888	-0.229	-0.229	0.000	0.000	0.000	0.000
158	T	198	LEU	0	0.002	0.004	33.233	0.126	0.126	0.000	0.000	0.000	0.000
159	T	199	VAL	0	0.005	-0.011	36.499	-0.143	-0.143	0.000	0.000	0.000	0.000
160	T	200	ALA	0	-0.019	-0.014	34.678	-0.094	-0.094	0.000	0.000	0.000	0.000
161	T	201	GLY	0	0.036	0.030	36.277	0.238	0.238	0.000	0.000	0.000	0.000
162	T	202	GLN	0	0.001	-0.025	36.633	-0.100	-0.100	0.000	0.000	0.000	0.000
163	T	203	ARG	1	0.872	0.929	33.106	8.596	8.596	0.000	0.000	0.000	0.000
164	T	204	THR	0	-0.020	-0.002	31.547	-0.330	-0.330	0.000	0.000	0.000	0.000
165	T	205	ALA	0	0.086	0.041	28.035	0.119	0.119	0.000	0.000	0.000	0.000
166	T	206	ALA	0	0.032	0.006	30.078	0.133	0.133	0.000	0.000	0.000	0.000
167	T	207	ASP	-1	-0.794	-0.867	33.052	-8.249	-8.249	0.000	0.000	0.000	0.000
168	T	208	ALA	0	-0.009	-0.005	31.468	0.212	0.212	0.000	0.000	0.000	0.000
169	T	209	MET	0	-0.010	-0.003	30.116	0.143	0.143	0.000	0.000	0.000	0.000
170	T	210	ILE	0	-0.037	-0.015	33.023	0.172	0.172	0.000	0.000	0.000	0.000
171	T	211	ARG	1	0.843	0.913	34.668	8.849	8.849	0.000	0.000	0.000	0.000
172	T	212	TYR	0	-0.072	-0.039	31.186	0.260	0.260	0.000	0.000	0.000	0.000
173	T	213	ALA	0	-0.004	0.006	35.776	0.066	0.066	0.000	0.000	0.000	0.000
174	T	214	GLY	0	0.039	0.017	37.406	0.172	0.172	0.000	0.000	0.000	0.000
175	T	215	ALA	0	-0.023	-0.010	40.105	0.233	0.233	0.000	0.000	0.000	0.000
176	T	216	ARG	1	0.936	0.959	41.391	6.714	6.714	0.000	0.000	0.000	0.000
177	T	217	ASN	0	-0.024	-0.011	38.548	0.139	0.139	0.000	0.000	0.000	0.000
178	T	218	ALA	0	-0.005	-0.010	41.389	0.160	0.160	0.000	0.000	0.000	0.000
179	T	219	MET	0	-0.029	-0.001	40.870	0.218	0.218	0.000	0.000	0.000	0.000
180	T	220	GLN	0	-0.050	-0.034	42.035	-0.066	-0.066	0.000	0.000	0.000	0.000
181	T	221	GLY	0	0.036	0.023	43.517	0.105	0.105	0.000	0.000	0.000	0.000
182	T	222	PHE	0	-0.035	-0.019	38.911	0.052	0.052	0.000	0.000	0.000	0.000
183	T	223	ASP	-1	-0.789	-0.880	36.223	-8.506	-8.506	0.000	0.000	0.000	0.000
184	T	224	HIS	0	-0.062	-0.050	32.221	0.060	0.060	0.000	0.000	0.000	0.000
185	T	225	TYR	0	0.031	0.001	30.587	0.061	0.061	0.000	0.000	0.000	0.000
186	T	226	LYS	1	0.936	0.980	35.134	8.027	8.027	0.000	0.000	0.000	0.000
187	T	227	PRO	0	0.012	-0.001	38.139	-0.005	-0.005	0.000	0.000	0.000	0.000
188	T	228	LEU	0	-0.016	0.011	39.909	0.123	0.123	0.000	0.000	0.000	0.000
189	T	229	THR	0	-0.007	-0.010	42.484	0.015	0.015	0.000	0.000	0.000	0.000
190	T	230	THR	0	0.019	-0.004	46.132	0.015	0.015	0.000	0.000	0.000	0.000
191	T	231	GLU	-1	-0.799	-0.890	48.631	-6.522	-6.522	0.000	0.000	0.000	0.000
192	T	232	ALA	0	-0.014	-0.008	45.600	0.035	0.035	0.000	0.000	0.000	0.000
193	T	233	LEU	0	-0.015	0.001	45.151	-0.008	-0.008	0.000	0.000	0.000	0.000
194	T	234	ALA	0	-0.002	-0.014	47.366	0.031	0.031	0.000	0.000	0.000	0.000
195	T	235	ALA	0	-0.021	-0.009	50.170	0.078	0.078	0.000	0.000	0.000	0.000
196	T	236	ALA	0	-0.036	-0.011	46.010	0.023	0.023	0.000	0.000	0.000	0.000
197	T	237	ALA	0	0.001	0.009	48.135	-0.016	-0.016	0.000	0.000	0.000	0.000
198	T	238	PRO	0	-0.028	-0.009	44.829	0.008	0.008	0.000	0.000	0.000	0.000
199	T	239	ASP	-1	-0.813	-0.914	46.409	-6.518	-6.518	0.000	0.000	0.000	0.000
200	T	240	VAL	0	-0.036	-0.026	41.607	0.051	0.051	0.000	0.000	0.000	0.000
201	T	241	VAL	0	0.003	0.005	40.015	-0.056	-0.056	0.000	0.000	0.000	0.000
202	T	242	LEU	0	-0.018	-0.008	34.803	-0.048	-0.048	0.000	0.000	0.000	0.000
203	T	243	ILE	0	-0.016	-0.006	34.737	-0.011	-0.011	0.000	0.000	0.000	0.000
204	T	244	SER	0	0.041	0.023	29.854	0.069	0.069	0.000	0.000	0.000	0.000
205	T	245	ASP	-1	-0.841	-0.923	29.535	-9.843	-9.843	0.000	0.000	0.000	0.000
206	T	246	GLU	-1	-0.809	-0.921	25.747	-11.689	-11.689	0.000	0.000	0.000	0.000
207	T	247	GLY	0	0.005	0.004	29.616	0.156	0.156	0.000	0.000	0.000	0.000
208	T	248	LEU	0	-0.032	-0.019	32.558	0.305	0.305	0.000	0.000	0.000	0.000
209	T	249	ALA	0	-0.006	-0.013	31.355	0.265	0.265	0.000	0.000	0.000	0.000
210	T	250	ALA	0	-0.056	-0.021	31.552	0.157	0.157	0.000	0.000	0.000	0.000
211	T	251	VAL	0	-0.050	-0.022	33.445	0.190	0.190	0.000	0.000	0.000	0.000
212	T	252	GLY	0	0.030	0.019	36.422	0.266	0.266	0.000	0.000	0.000	0.000
213	T	253	GLY	0	-0.019	-0.004	37.571	0.166	0.166	0.000	0.000	0.000	0.000
214	T	254	HIS	0	0.040	-0.002	38.387	0.167	0.167	0.000	0.000	0.000	0.000
215	T	255	ALA	0	-0.017	-0.020	41.236	0.105	0.105	0.000	0.000	0.000	0.000
216	T	256	ALA	0	0.036	0.026	40.711	0.153	0.153	0.000	0.000	0.000	0.000
217	T	257	LEU	0	0.026	0.018	39.037	0.050	0.050	0.000	0.000	0.000	0.000
218	T	258	LEU	0	-0.057	-0.031	41.921	0.120	0.120	0.000	0.000	0.000	0.000
219	T	259	ALA	0	-0.037	-0.010	45.514	0.168	0.168	0.000	0.000	0.000	0.000
220	T	260	THR	0	-0.012	0.027	42.879	0.015	0.015	0.000	0.000	0.000	0.000
221	T	261	PRO	0	0.032	0.007	45.339	0.123	0.123	0.000	0.000	0.000	0.000
222	T	262	GLY	0	0.029	0.009	47.276	-0.091	-0.091	0.000	0.000	0.000	0.000
223	T	263	PHE	0	-0.017	-0.017	41.894	0.018	0.018	0.000	0.000	0.000	0.000
224	T	264	GLY	0	0.048	0.034	47.731	0.038	0.038	0.000	0.000	0.000	0.000
225	T	265	ALA	0	-0.035	-0.018	50.746	0.091	0.091	0.000	0.000	0.000	0.000
226	T	266	THR	0	0.026	-0.001	48.693	0.013	0.013	0.000	0.000	0.000	0.000
227	T	267	PRO	0	0.019	0.012	50.281	0.038	0.038	0.000	0.000	0.000	0.000
228	T	268	ALA	0	0.057	0.037	45.960	0.017	0.017	0.000	0.000	0.000	0.000
229	T	269	GLY	0	0.010	0.010	48.086	-0.059	-0.059	0.000	0.000	0.000	0.000
230	T	270	ARG	1	0.834	0.916	49.050	5.984	5.984	0.000	0.000	0.000	0.000
231	T	271	ALA	0	-0.027	-0.008	49.834	0.078	0.078	0.000	0.000	0.000	0.000
232	T	272	ARG	1	0.913	0.961	47.550	6.575	6.575	0.000	0.000	0.000	0.000
233	T	273	ARG	1	0.872	0.944	44.588	6.608	6.608	0.000	0.000	0.000	0.000
234	T	274	VAL	0	-0.008	-0.014	39.621	-0.081	-0.081	0.000	0.000	0.000	0.000
235	T	275	VAL	0	0.001	0.004	36.545	-0.001	-0.001	0.000	0.000	0.000	0.000
236	T	276	SER	0	-0.038	-0.028	34.249	0.040	0.040	0.000	0.000	0.000	0.000
237	T	277	LEU	0	-0.004	-0.009	30.984	0.070	0.070	0.000	0.000	0.000	0.000
238	T	278	ASP	-1	-0.787	-0.868	25.494	-12.707	-12.707	0.000	0.000	0.000	0.000
239	T	279	ALA	0	0.022	0.001	26.148	0.080	0.080	0.000	0.000	0.000	0.000
240	T	280	LEU	0	-0.058	-0.013	19.710	-0.029	-0.029	0.000	0.000	0.000	0.000
241	T	281	PHE	0	-0.092	-0.059	24.087	-0.051	-0.051	0.000	0.000	0.000	0.000
242	T	282	LEU	0	-0.042	-0.014	25.776	0.177	0.177	0.000	0.000	0.000	0.000
243	T	283	LEU	0	0.005	-0.021	26.865	0.212	0.212	0.000	0.000	0.000	0.000
244	T	284	GLY	0	0.005	0.018	22.832	-0.108	-0.108	0.000	0.000	0.000	0.000
245	T	285	PHE	0	-0.014	-0.006	22.593	-0.265	-0.265	0.000	0.000	0.000	0.000
246	T	286	GLY	0	0.088	0.036	20.887	-0.500	-0.500	0.000	0.000	0.000	0.000
247	T	287	PRO	0	0.018	0.007	18.525	0.712	0.712	0.000	0.000	0.000	0.000
248	T	288	ARG	1	0.845	0.896	21.657	13.991	13.991	0.000	0.000	0.000	0.000
249	T	289	LEU	0	0.007	0.027	24.257	0.404	0.404	0.000	0.000	0.000	0.000
250	T	290	PRO	0	0.054	0.030	26.540	0.362	0.362	0.000	0.000	0.000	0.000
251	T	291	LEU	0	0.016	0.023	27.024	0.363	0.363	0.000	0.000	0.000	0.000
252	T	292	ALA	0	0.007	0.008	27.302	0.307	0.307	0.000	0.000	0.000	0.000
253	T	293	VAL	0	0.007	-0.003	29.321	0.288	0.288	0.000	0.000	0.000	0.000
254	T	294	THR	0	0.008	-0.006	32.214	0.383	0.383	0.000	0.000	0.000	0.000
255	T	295	THR	0	-0.078	-0.052	31.449	0.312	0.312	0.000	0.000	0.000	0.000
256	T	296	LEU	0	-0.022	-0.005	33.373	0.214	0.214	0.000	0.000	0.000	0.000
257	T	297	HIS	0	0.001	0.004	35.026	0.082	0.082	0.000	0.000	0.000	0.000
258	T	298	ARG	1	0.951	0.992	34.494	8.802	8.802	0.000	0.000	0.000	0.000
259	T	299	ARG	1	0.939	0.963	33.801	9.368	9.368	0.000	0.000	0.000	0.000
260	T	300	LEU	0	-0.013	-0.008	38.635	0.172	0.172	0.000	0.000	0.000	0.000
261	T	301	SER	0	-0.020	-0.026	40.961	0.261	0.261	0.000	0.000	0.000	0.000
262	T	302	ASP	-1	-0.931	-0.968	40.979	-7.472	-7.472	0.000	0.000	0.000	0.000
263	T	303	ALA	0	-0.039	-0.017	42.612	0.168	0.168	0.000	0.000	0.000	0.000
264	T	304	LEU	0	-0.094	-0.040	44.549	0.161	0.161	0.000	0.000	0.000	0.000
265	T	305	ALA	0	0.014	0.022	47.155	0.170	0.170	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(T:41:ARG)