FMO DATABASE

FMODB ID: 22KMR

Calculation Name: 4R3O-I-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R3O

Chain ID: I

ChEMBL ID:

UniProt ID: P25786

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	220
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2332955.665966
FMO2-HF: Nuclear repulsion	2248230.644857
FMO2-HF: Total energy	-84725.021109
FMO2-MP2: Total energy	-84966.546167

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(I:1:THR )

Summations of interaction energy for fragment #1(I:1:THR )

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.
-34.677	-32.872	35.928	-16.65	-21.085	-0.049

Interaction energy analysis for fragmet #1(I:1:THR )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.010

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	I	3	ILE	0	-0.035	-0.014	2.620	-0.112	2.557	0.704	-1.224	-2.150	0.003
4	I	4	ALA	0	0.009	-0.004	4.690	-0.386	-0.367	0.000	-0.005	-0.014	0.000
5	I	5	GLY	0	-0.014	-0.005	8.320	0.285	0.285	0.000	0.000	0.000	0.000
6	I	6	VAL	0	0.024	0.017	11.610	-0.080	-0.080	0.000	0.000	0.000	0.000
7	I	7	VAL	0	-0.009	-0.005	15.217	0.074	0.074	0.000	0.000	0.000	0.000
8	I	8	TYR	0	-0.032	-0.021	18.705	-0.021	-0.021	0.000	0.000	0.000	0.000
9	I	9	LYS	1	0.859	0.932	21.442	0.085	0.085	0.000	0.000	0.000	0.000
10	I	10	ASP	-1	-0.919	-0.963	24.166	-0.010	-0.010	0.000	0.000	0.000	0.000
11	I	11	GLY	0	-0.025	-0.037	21.633	0.029	0.029	0.000	0.000	0.000	0.000
12	I	12	ILE	0	-0.026	0.006	15.485	-0.029	-0.029	0.000	0.000	0.000	0.000
13	I	13	VAL	0	-0.012	0.009	13.684	0.048	0.048	0.000	0.000	0.000	0.000
14	I	14	LEU	0	-0.009	-0.007	10.479	-0.068	-0.068	0.000	0.000	0.000	0.000
15	I	15	GLY	0	0.051	0.008	9.085	0.050	0.050	0.000	0.000	0.000	0.000
16	I	16	ALA	0	0.000	-0.010	4.538	-0.113	-0.066	0.000	-0.004	-0.042	0.000
17	I	17	ASP	-1	-0.684	-0.828	2.424	-3.712	-0.738	3.304	-3.220	-3.059	-0.039
18	I	18	THR	0	0.001	-0.016	5.008	1.054	1.139	0.000	-0.004	-0.081	0.000
19	I	19	ARG	1	0.857	0.966	4.451	1.185	1.321	0.000	-0.011	-0.126	0.000
20	I	20	ALA	0	0.030	0.009	3.840	3.317	3.743	0.005	-0.089	-0.343	0.000
21	I	21	THR	0	-0.024	-0.015	4.790	-1.003	-0.939	0.000	-0.004	-0.060	0.000
22	I	22	GLU	-1	-0.893	-0.935	6.691	1.086	1.086	0.000	0.000	0.000	0.000
23	I	23	GLY	0	0.006	0.005	9.264	-0.228	-0.228	0.000	0.000	0.000	0.000
24	I	24	MET	0	-0.030	-0.026	8.847	-0.034	-0.034	0.000	0.000	0.000	0.000
25	I	25	VAL	0	0.016	0.012	10.675	-0.122	-0.122	0.000	0.000	0.000	0.000
26	I	26	VAL	0	-0.061	-0.033	8.055	0.176	0.176	0.000	0.000	0.000	0.000
27	I	27	ALA	0	0.014	0.015	9.045	-0.113	-0.113	0.000	0.000	0.000	0.000
28	I	28	ASP	-1	-0.811	-0.919	8.516	1.606	1.606	0.000	0.000	0.000	0.000
29	I	29	LYS	1	0.879	0.933	8.604	-0.250	-0.250	0.000	0.000	0.000	0.000
30	I	30	ASN	0	-0.041	-0.028	10.060	-0.107	-0.107	0.000	0.000	0.000	0.000
31	I	31	CYS	0	0.071	0.054	6.587	0.283	0.283	0.000	0.000	0.000	0.000
32	I	32	SER	0	-0.025	-0.074	7.850	-0.036	-0.036	0.000	0.000	0.000	0.000
33	I	33	LYS	1	0.848	0.904	1.811	-21.390	-29.118	18.758	-5.548	-5.481	0.042
34	I	34	ILE	0	0.001	0.004	6.348	-0.329	-0.329	0.000	0.000	0.000	0.000
35	I	35	HIS	1	0.883	0.942	7.197	-2.183	-2.183	0.000	0.000	0.000	0.000
36	I	36	PHE	0	0.056	0.026	11.461	-0.136	-0.136	0.000	0.000	0.000	0.000
37	I	37	ILE	0	-0.054	-0.013	13.705	0.038	0.038	0.000	0.000	0.000	0.000
38	I	38	SER	0	0.001	-0.030	16.668	-0.026	-0.026	0.000	0.000	0.000	0.000
39	I	39	PRO	0	0.027	0.011	19.242	0.010	0.010	0.000	0.000	0.000	0.000
40	I	40	ASN	0	-0.002	0.018	21.253	0.017	0.017	0.000	0.000	0.000	0.000
41	I	41	ILE	0	-0.036	-0.021	16.305	-0.033	-0.033	0.000	0.000	0.000	0.000
42	I	42	TYR	0	0.087	0.036	13.187	0.070	0.070	0.000	0.000	0.000	0.000
43	I	43	CYS	0	-0.024	-0.015	11.057	-0.112	-0.112	0.000	0.000	0.000	0.000
44	I	44	CYS	0	-0.012	0.024	6.167	0.266	0.266	0.000	0.000	0.000	0.000
45	I	45	GLY	0	0.007	0.001	5.353	-0.447	-0.407	0.000	-0.011	-0.028	0.000
46	I	46	ALA	0	-0.001	-0.003	2.434	0.282	1.165	1.558	-0.830	-1.612	-0.003
47	I	47	GLY	0	0.007	0.006	3.308	-0.887	-1.029	0.035	0.310	-0.203	0.000
48	I	48	THR	0	-0.004	-0.016	6.029	1.026	1.026	0.000	0.000	0.000	0.000
49	I	49	ALA	0	0.042	0.022	6.685	-0.160	-0.160	0.000	0.000	0.000	0.000
50	I	50	ALA	0	0.102	0.052	7.954	-0.279	-0.279	0.000	0.000	0.000	0.000
51	I	51	ASP	-1	-0.785	-0.893	10.884	0.815	0.815	0.000	0.000	0.000	0.000
52	I	52	THR	0	-0.114	-0.022	6.331	-0.033	-0.033	0.000	0.000	0.000	0.000
53	I	53	ASP	-1	-0.864	-0.933	9.503	1.794	1.794	0.000	0.000	0.000	0.000
54	I	54	MET	0	-0.015	-0.019	11.438	-0.204	-0.204	0.000	0.000	0.000	0.000
55	I	55	THR	0	-0.042	-0.061	12.529	-0.174	-0.174	0.000	0.000	0.000	0.000
56	I	56	THR	0	-0.010	-0.016	11.391	-0.137	-0.137	0.000	0.000	0.000	0.000
57	I	57	GLN	0	-0.016	-0.007	13.559	-0.003	-0.003	0.000	0.000	0.000	0.000
58	I	58	LEU	0	-0.021	0.004	16.274	-0.092	-0.092	0.000	0.000	0.000	0.000
59	I	59	ILE	0	-0.034	-0.034	16.541	-0.078	-0.078	0.000	0.000	0.000	0.000
60	I	60	SER	0	-0.028	-0.009	17.093	-0.054	-0.054	0.000	0.000	0.000	0.000
61	I	61	SER	0	0.028	0.019	18.864	-0.061	-0.061	0.000	0.000	0.000	0.000
62	I	62	ASN	0	0.020	-0.006	21.721	-0.047	-0.047	0.000	0.000	0.000	0.000
63	I	63	LEU	0	-0.038	-0.031	19.543	-0.045	-0.045	0.000	0.000	0.000	0.000
64	I	64	GLU	-1	-0.933	-0.946	23.060	0.303	0.303	0.000	0.000	0.000	0.000
65	I	65	LEU	0	0.049	0.012	24.770	-0.030	-0.030	0.000	0.000	0.000	0.000
66	I	66	HIS	0	-0.036	-0.012	25.923	-0.020	-0.020	0.000	0.000	0.000	0.000
67	I	67	SER	0	-0.071	-0.026	26.284	-0.021	-0.021	0.000	0.000	0.000	0.000
68	I	68	LEU	0	0.034	0.018	28.178	-0.019	-0.019	0.000	0.000	0.000	0.000
69	I	69	SER	0	-0.055	-0.012	30.422	-0.018	-0.018	0.000	0.000	0.000	0.000
70	I	70	THR	0	-0.101	-0.068	29.923	-0.014	-0.014	0.000	0.000	0.000	0.000
71	I	71	GLY	0	0.031	0.019	31.928	-0.013	-0.013	0.000	0.000	0.000	0.000
72	I	72	ARG	1	0.860	0.932	30.547	-0.116	-0.116	0.000	0.000	0.000	0.000
73	I	73	LEU	0	0.039	0.017	25.207	0.014	0.014	0.000	0.000	0.000	0.000
74	I	74	PRO	0	-0.013	-0.006	22.798	-0.016	-0.016	0.000	0.000	0.000	0.000
75	I	75	ARG	1	0.970	0.986	24.164	-0.103	-0.103	0.000	0.000	0.000	0.000
76	I	76	VAL	0	0.053	0.012	18.263	0.024	0.024	0.000	0.000	0.000	0.000
77	I	77	VAL	0	-0.039	-0.024	20.012	0.012	0.012	0.000	0.000	0.000	0.000
78	I	78	THR	0	0.000	0.001	22.083	-0.005	-0.005	0.000	0.000	0.000	0.000
79	I	79	ALA	0	0.081	0.048	17.418	0.012	0.012	0.000	0.000	0.000	0.000
80	I	80	ASN	0	0.017	0.007	17.336	0.031	0.031	0.000	0.000	0.000	0.000
81	I	81	ARG	1	0.906	0.950	18.559	-0.094	-0.094	0.000	0.000	0.000	0.000
82	I	82	MET	0	-0.006	-0.001	19.983	0.009	0.009	0.000	0.000	0.000	0.000
83	I	83	LEU	0	0.049	0.025	13.773	0.011	0.011	0.000	0.000	0.000	0.000
84	I	84	LYS	1	0.912	0.970	17.205	-0.059	-0.059	0.000	0.000	0.000	0.000
85	I	85	GLN	0	-0.047	-0.025	18.327	-0.038	-0.038	0.000	0.000	0.000	0.000
86	I	86	MET	0	-0.013	0.004	17.492	-0.009	-0.009	0.000	0.000	0.000	0.000
87	I	87	LEU	0	-0.005	-0.010	13.299	0.000	0.000	0.000	0.000	0.000	0.000
88	I	88	PHE	0	0.026	0.020	17.501	-0.015	-0.015	0.000	0.000	0.000	0.000
89	I	89	ARG	1	0.893	0.956	20.364	-0.270	-0.270	0.000	0.000	0.000	0.000
90	I	90	TYR	0	-0.032	-0.023	18.672	-0.008	-0.008	0.000	0.000	0.000	0.000
91	I	91	GLN	0	-0.015	-0.001	19.852	0.010	0.010	0.000	0.000	0.000	0.000
92	I	92	GLY	0	0.024	0.015	16.018	-0.028	-0.028	0.000	0.000	0.000	0.000
93	I	93	TYR	0	-0.071	-0.035	15.369	0.033	0.033	0.000	0.000	0.000	0.000
94	I	94	ILE	0	-0.001	0.019	13.240	0.061	0.061	0.000	0.000	0.000	0.000
95	I	95	GLY	0	0.033	0.030	11.120	-0.063	-0.063	0.000	0.000	0.000	0.000
96	I	96	ALA	0	-0.021	-0.025	8.853	0.348	0.348	0.000	0.000	0.000	0.000
97	I	97	ALA	0	-0.006	-0.001	6.492	-0.323	-0.323	0.000	0.000	0.000	0.000
98	I	98	LEU	0	-0.031	-0.027	6.664	0.350	0.350	0.000	0.000	0.000	0.000
99	I	99	VAL	0	0.024	0.019	7.297	-0.265	-0.265	0.000	0.000	0.000	0.000
100	I	100	LEU	0	-0.008	-0.005	9.562	0.150	0.150	0.000	0.000	0.000	0.000
101	I	101	GLY	0	0.036	0.011	13.007	-0.103	-0.103	0.000	0.000	0.000	0.000
102	I	102	GLY	0	0.018	0.005	15.254	0.068	0.068	0.000	0.000	0.000	0.000
103	I	103	VAL	0	-0.014	0.004	18.700	-0.045	-0.045	0.000	0.000	0.000	0.000
104	I	104	ASP	-1	-0.813	-0.889	22.322	0.149	0.149	0.000	0.000	0.000	0.000
105	I	105	VAL	0	-0.014	-0.028	25.246	-0.009	-0.009	0.000	0.000	0.000	0.000
106	I	106	THR	0	-0.053	-0.037	26.326	-0.007	-0.007	0.000	0.000	0.000	0.000
107	I	107	GLY	0	0.042	0.033	25.791	-0.016	-0.016	0.000	0.000	0.000	0.000
108	I	108	PRO	0	0.037	0.037	20.935	0.026	0.026	0.000	0.000	0.000	0.000
109	I	109	HIS	0	-0.033	-0.022	19.867	-0.031	-0.031	0.000	0.000	0.000	0.000
110	I	110	LEU	0	0.030	0.023	12.676	0.050	0.050	0.000	0.000	0.000	0.000
111	I	111	TYR	0	-0.026	-0.025	14.958	-0.045	-0.045	0.000	0.000	0.000	0.000
112	I	112	SER	0	0.011	0.025	11.144	0.017	0.017	0.000	0.000	0.000	0.000
113	I	113	ILE	0	-0.016	-0.031	11.231	-0.008	-0.008	0.000	0.000	0.000	0.000
114	I	114	TYR	0	0.069	0.031	10.966	0.051	0.051	0.000	0.000	0.000	0.000
115	I	115	PRO	0	0.032	0.020	10.663	0.019	0.019	0.000	0.000	0.000	0.000
116	I	116	HIS	0	0.027	0.007	13.175	0.029	0.029	0.000	0.000	0.000	0.000
117	I	117	GLY	0	0.009	0.006	15.844	-0.004	-0.004	0.000	0.000	0.000	0.000
118	I	118	SER	0	-0.038	-0.014	16.485	0.003	0.003	0.000	0.000	0.000	0.000
119	I	119	THR	0	-0.018	-0.032	15.604	0.033	0.033	0.000	0.000	0.000	0.000
120	I	120	ASP	-1	-0.877	-0.920	15.513	-0.222	-0.222	0.000	0.000	0.000	0.000
121	I	121	LYS	1	0.854	0.920	16.119	0.032	0.032	0.000	0.000	0.000	0.000
122	I	122	LEU	0	0.021	0.012	15.312	-0.012	-0.012	0.000	0.000	0.000	0.000
123	I	123	PRO	0	0.014	0.012	16.912	0.022	0.022	0.000	0.000	0.000	0.000
124	I	124	TYR	0	0.022	0.003	14.452	0.035	0.035	0.000	0.000	0.000	0.000
125	I	125	VAL	0	-0.018	0.002	10.602	-0.013	-0.013	0.000	0.000	0.000	0.000
126	I	126	THR	0	0.012	-0.008	7.962	0.040	0.040	0.000	0.000	0.000	0.000
127	I	127	MET	0	-0.010	0.001	5.221	0.222	0.222	0.000	0.000	0.000	0.000
128	I	128	GLY	0	0.027	0.003	3.049	-0.997	-0.613	0.054	-0.161	-0.277	0.000
129	I	129	SER	0	-0.053	-0.031	2.132	-4.125	-3.212	3.316	-1.845	-2.384	-0.020
130	I	130	GLY	0	0.048	0.034	3.371	1.822	2.119	0.001	-0.075	-0.223	0.000
131	I	131	SER	0	-0.073	-0.091	5.127	1.407	1.480	0.000	-0.003	-0.069	0.000
132	I	132	LEU	0	0.033	0.008	7.559	0.599	0.599	0.000	0.000	0.000	0.000
133	I	133	ALA	0	0.035	0.029	9.175	0.311	0.311	0.000	0.000	0.000	0.000
134	I	134	ALA	0	0.009	-0.002	8.855	0.347	0.347	0.000	0.000	0.000	0.000
135	I	135	MET	0	-0.010	-0.006	10.755	0.313	0.313	0.000	0.000	0.000	0.000
136	I	136	ALA	0	0.014	0.015	12.719	0.183	0.183	0.000	0.000	0.000	0.000
137	I	137	VAL	0	-0.008	-0.005	13.835	0.130	0.130	0.000	0.000	0.000	0.000
138	I	138	PHE	0	-0.067	-0.043	11.612	0.107	0.107	0.000	0.000	0.000	0.000
139	I	139	GLU	-1	-0.906	-0.981	15.994	-0.443	-0.443	0.000	0.000	0.000	0.000
140	I	140	ASP	-1	-0.984	-0.958	18.402	-0.455	-0.455	0.000	0.000	0.000	0.000
141	I	141	LYS	1	0.831	0.912	19.155	0.603	0.603	0.000	0.000	0.000	0.000
142	I	142	PHE	0	0.013	0.002	18.237	0.044	0.044	0.000	0.000	0.000	0.000
143	I	143	ARG	1	0.877	0.933	20.278	0.213	0.213	0.000	0.000	0.000	0.000
144	I	144	PRO	0	-0.002	-0.005	22.549	0.003	0.003	0.000	0.000	0.000	0.000
145	I	145	ASP	-1	-0.950	-0.973	24.212	-0.105	-0.105	0.000	0.000	0.000	0.000
146	I	146	MET	0	-0.045	0.001	18.868	-0.002	-0.002	0.000	0.000	0.000	0.000
147	I	147	GLU	-1	-0.756	-0.882	24.091	-0.055	-0.055	0.000	0.000	0.000	0.000
148	I	148	GLU	-1	-0.818	-0.897	21.007	-0.004	-0.004	0.000	0.000	0.000	0.000
149	I	149	GLU	-1	-0.830	-0.917	20.498	-0.078	-0.078	0.000	0.000	0.000	0.000
150	I	150	GLU	-1	-0.832	-0.905	20.705	-0.233	-0.233	0.000	0.000	0.000	0.000
151	I	151	ALA	0	0.035	0.005	18.346	-0.047	-0.047	0.000	0.000	0.000	0.000
152	I	152	LYS	1	0.816	0.888	16.212	-0.024	-0.024	0.000	0.000	0.000	0.000
153	I	153	ASN	0	-0.005	0.010	15.782	-0.018	-0.018	0.000	0.000	0.000	0.000
154	I	154	LEU	0	0.053	0.038	15.966	-0.075	-0.075	0.000	0.000	0.000	0.000
155	I	155	VAL	0	0.006	0.001	11.101	-0.131	-0.131	0.000	0.000	0.000	0.000
156	I	156	SER	0	-0.079	-0.041	11.671	-0.144	-0.144	0.000	0.000	0.000	0.000
157	I	157	GLU	-1	-0.830	-0.926	12.407	-0.670	-0.670	0.000	0.000	0.000	0.000
158	I	158	ALA	0	0.008	0.020	11.301	-0.177	-0.177	0.000	0.000	0.000	0.000
159	I	159	ILE	0	-0.050	-0.033	6.514	-0.426	-0.426	0.000	0.000	0.000	0.000
160	I	160	ALA	0	0.005	0.004	8.078	-0.441	-0.441	0.000	0.000	0.000	0.000
161	I	161	ALA	0	-0.002	0.008	10.379	-0.155	-0.155	0.000	0.000	0.000	0.000
162	I	162	GLY	0	0.041	0.023	7.098	-0.093	-0.093	0.000	0.000	0.000	0.000
163	I	163	ILE	0	-0.084	-0.045	6.199	-0.597	-0.597	0.000	0.000	0.000	0.000
164	I	164	PHE	0	-0.050	-0.038	7.213	0.097	0.097	0.000	0.000	0.000	0.000
165	I	165	ASN	0	-0.079	-0.042	9.130	0.405	0.405	0.000	0.000	0.000	0.000
166	I	166	ASP	-1	-0.740	-0.813	3.216	-11.459	-10.484	0.050	-0.550	-0.474	-0.004
167	I	167	LEU	0	-0.011	-0.007	5.886	-0.065	-0.065	0.000	0.000	0.000	0.000
168	I	168	GLY	0	-0.004	0.004	3.190	0.954	1.490	0.082	-0.255	-0.364	-0.001
169	I	169	SER	0	-0.052	0.012	2.095	-3.500	-4.258	7.991	-3.353	-3.881	-0.028
170	I	170	GLY	0	0.000	-0.020	3.039	2.148	2.060	0.070	0.232	-0.214	0.001
171	I	171	SER	0	-0.109	-0.049	6.548	0.373	0.373	0.000	0.000	0.000	0.000
172	I	172	ASN	0	0.015	0.005	9.362	-0.379	-0.379	0.000	0.000	0.000	0.000
173	I	173	ILE	0	0.059	0.034	8.314	-0.037	-0.037	0.000	0.000	0.000	0.000
174	I	174	ASP	-1	-0.805	-0.892	8.702	1.035	1.035	0.000	0.000	0.000	0.000
175	I	175	LEU	0	-0.020	-0.018	9.749	-0.125	-0.125	0.000	0.000	0.000	0.000
176	I	176	CYS	0	-0.057	-0.009	12.358	0.080	0.080	0.000	0.000	0.000	0.000
177	I	177	VAL	0	0.014	0.018	14.165	-0.060	-0.060	0.000	0.000	0.000	0.000
178	I	178	ILE	0	0.006	0.009	15.829	0.034	0.034	0.000	0.000	0.000	0.000
179	I	179	SER	0	0.023	0.012	19.427	-0.037	-0.037	0.000	0.000	0.000	0.000
180	I	180	LYS	1	0.860	0.898	22.976	0.016	0.016	0.000	0.000	0.000	0.000
181	I	181	ASN	0	-0.080	-0.034	26.039	0.006	0.006	0.000	0.000	0.000	0.000
182	I	182	LYS	1	0.891	0.937	22.710	-0.052	-0.052	0.000	0.000	0.000	0.000
183	I	183	LEU	0	-0.018	-0.005	17.920	0.002	0.002	0.000	0.000	0.000	0.000
184	I	184	ASP	-1	-0.852	-0.933	19.090	0.142	0.142	0.000	0.000	0.000	0.000
185	I	185	PHE	0	-0.016	-0.010	12.599	0.001	0.001	0.000	0.000	0.000	0.000
186	I	186	LEU	0	-0.012	-0.009	15.597	0.027	0.027	0.000	0.000	0.000	0.000
187	I	187	ARG	1	0.872	1.028	9.815	-1.241	-1.241	0.000	0.000	0.000	0.000
188	I	188	PRO	0	-0.083	-0.054	12.571	0.005	0.005	0.000	0.000	0.000	0.000
189	I	189	TYR	0	0.044	-0.004	13.019	-0.046	-0.046	0.000	0.000	0.000	0.000
190	I	190	THR	0	-0.010	-0.029	13.886	-0.036	-0.036	0.000	0.000	0.000	0.000
191	I	191	VAL	0	-0.044	-0.009	13.218	-0.060	-0.060	0.000	0.000	0.000	0.000
192	I	192	PRO	0	-0.039	0.001	12.171	0.033	0.033	0.000	0.000	0.000	0.000
193	I	193	ASN	0	-0.020	-0.005	11.170	-0.033	-0.033	0.000	0.000	0.000	0.000
194	I	194	LYS	1	1.004	0.988	14.364	0.139	0.139	0.000	0.000	0.000	0.000
195	I	195	LYS	1	0.915	0.977	16.909	-0.090	-0.090	0.000	0.000	0.000	0.000
196	I	196	GLY	0	0.049	0.027	18.122	0.008	0.008	0.000	0.000	0.000	0.000
197	I	197	THR	0	0.020	-0.001	21.360	0.027	0.027	0.000	0.000	0.000	0.000
198	I	198	ARG	1	0.925	0.946	23.858	-0.103	-0.103	0.000	0.000	0.000	0.000
199	I	199	LEU	0	0.066	0.042	26.069	0.004	0.004	0.000	0.000	0.000	0.000
200	I	200	GLY	0	0.028	0.030	28.600	0.000	0.000	0.000	0.000	0.000	0.000
201	I	201	ARG	1	0.913	0.940	29.571	-0.031	-0.031	0.000	0.000	0.000	0.000
202	I	202	TYR	0	0.018	0.007	27.411	-0.002	-0.002	0.000	0.000	0.000	0.000
203	I	203	ARG	1	0.935	0.969	31.155	-0.082	-0.082	0.000	0.000	0.000	0.000
204	I	204	CYS	0	0.017	0.019	32.581	-0.008	-0.008	0.000	0.000	0.000	0.000
205	I	205	GLU	-1	-0.890	-0.945	34.899	0.083	0.083	0.000	0.000	0.000	0.000
206	I	206	LYS	1	0.992	0.978	38.189	-0.098	-0.098	0.000	0.000	0.000	0.000
207	I	207	GLY	0	0.016	0.004	39.557	-0.006	-0.006	0.000	0.000	0.000	0.000
208	I	208	THR	0	-0.023	-0.003	36.543	-0.005	-0.005	0.000	0.000	0.000	0.000
209	I	209	THR	0	-0.047	-0.015	35.394	0.001	0.001	0.000	0.000	0.000	0.000
210	I	210	ALA	0	0.003	0.005	37.900	0.001	0.001	0.000	0.000	0.000	0.000
211	I	211	VAL	0	0.017	0.003	38.799	0.006	0.006	0.000	0.000	0.000	0.000
212	I	212	LEU	0	0.001	0.003	40.373	-0.005	-0.005	0.000	0.000	0.000	0.000
213	I	213	THR	0	-0.044	-0.034	41.262	-0.004	-0.004	0.000	0.000	0.000	0.000
214	I	214	GLU	-1	-0.873	-0.915	40.483	0.138	0.138	0.000	0.000	0.000	0.000
215	I	215	LYS	1	0.886	0.918	41.318	-0.127	-0.127	0.000	0.000	0.000	0.000
216	I	216	ILE	0	0.019	0.022	40.883	0.007	0.007	0.000	0.000	0.000	0.000
217	I	217	THR	0	-0.030	-0.028	40.141	-0.009	-0.009	0.000	0.000	0.000	0.000
218	I	218	PRO	0	-0.039	-0.015	40.885	0.007	0.007	0.000	0.000	0.000	0.000
219	I	219	LEU	0	-0.056	-0.028	37.022	0.004	0.004	0.000	0.000	0.000	0.000
220	I	220	GLU	-2	-1.872	-1.918	40.722	0.289	0.289	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:1:THR )