FMO DATABASE

FMODB ID: 9Y5Z2

Calculation Name: 1T33-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T33

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZQN9

Base Structure: X-ray

Registration Date: 2021-09-06

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:

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	221
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2508032.743981
FMO2-HF: Nuclear repulsion	2421547.699134
FMO2-HF: Total energy	-86485.044847
FMO2-MP2: Total energy	-86737.255192

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(A:1:MET )

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

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.
-3.905	-5.736	24.794	-7.159	-15.802	-0.008

Interaction energy analysis for fragmet #1(A:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.075 / q_NPA : 0.031

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	3	ILE	0	0.025	0.018	3.706	-2.625	-0.738	-0.005	-1.018	-0.863	0.000
4	A	4	PRO	0	-0.018	-0.014	5.599	-0.525	-0.525	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.008	0.007	6.616	0.175	0.175	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.018	0.010	8.409	0.039	0.039	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.007	-0.001	11.859	0.053	0.053	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.095	0.031	11.690	-0.050	-0.050	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.952	0.966	12.180	0.167	0.167	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.034	0.022	10.795	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.908	-0.967	7.348	-0.388	-0.388	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.049	0.034	7.584	0.035	0.035	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.019	-0.011	9.295	0.029	0.029	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.880	0.957	2.936	2.224	3.130	0.147	-0.253	-0.800	0.002
15	A	15	SER	0	0.037	0.012	5.322	0.034	0.034	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.013	-0.009	6.272	0.065	0.065	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.020	-0.018	7.342	0.037	0.037	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.028	0.020	2.090	4.819	-3.748	12.285	-0.846	-2.871	-0.002
19	A	19	ALA	0	0.001	0.017	5.902	0.081	0.081	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.005	-0.002	9.129	0.016	0.016	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.009	-0.002	7.338	0.024	0.024	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.021	0.009	7.379	0.026	0.026	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.049	-0.008	9.846	0.018	0.018	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.006	-0.020	12.845	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.014	-0.009	8.440	0.012	0.012	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.009	0.006	12.888	0.015	0.015	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.898	-0.943	14.388	0.017	0.017	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.018	-0.017	16.580	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.002	0.005	15.237	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.028	-0.008	12.144	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	31	HIS	0	-0.017	-0.006	15.728	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.003	0.029	14.481	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.007	-0.010	15.909	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.081	0.019	12.685	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.945	0.971	14.656	0.030	0.030	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.867	-0.936	16.968	-0.047	-0.047	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.004	0.002	10.281	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.018	-0.012	13.193	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.028	-0.019	14.237	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.042	-0.010	14.158	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.013	0.000	11.489	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.012	0.009	13.484	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.046	-0.021	11.370	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.028	0.007	14.755	0.016	0.016	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.043	0.006	14.563	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.017	-0.011	14.698	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.012	-0.005	11.727	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.013	0.006	9.618	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.004	0.000	9.871	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.047	-0.016	11.117	0.037	0.037	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.017	-0.013	6.457	0.025	0.025	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.020	-0.026	2.692	-0.998	-0.377	0.261	-0.138	-0.745	0.001
53	A	53	GLY	0	0.045	0.049	7.318	0.195	0.195	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.037	-0.036	9.293	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.897	0.953	9.445	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.869	-0.950	9.864	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.854	-0.909	5.719	0.406	0.406	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.069	-0.031	4.879	-0.430	-0.330	0.000	-0.004	-0.096	0.000
59	A	59	TYR	0	-0.043	-0.051	5.637	-0.111	-0.111	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.044	0.016	4.420	-0.080	0.047	0.000	-0.010	-0.116	0.000
61	A	61	ALA	0	-0.032	-0.009	2.067	-1.201	-1.050	3.591	-1.222	-2.520	0.008
62	A	62	CYS	0	-0.055	-0.015	3.073	-0.357	1.306	0.426	-0.611	-1.478	-0.010
63	A	63	ALA	0	0.027	0.021	5.040	0.221	0.297	0.000	-0.006	-0.069	0.000
64	A	64	GLN	0	-0.059	-0.045	1.851	-0.860	-2.046	7.596	-2.348	-4.062	-0.003
65	A	65	TRP	0	0.028	0.003	3.387	-2.048	-0.195	0.453	-0.639	-1.668	-0.003
66	A	66	ILE	0	-0.030	-0.015	4.235	-0.637	-0.664	0.035	0.114	-0.122	0.000
67	A	67	ALA	0	-0.012	0.004	7.087	-0.122	-0.122	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.852	-0.935	4.045	-1.912	-1.407	0.005	-0.175	-0.335	-0.001
69	A	69	PHE	0	-0.033	-0.017	7.555	-0.105	-0.105	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.000	-0.023	9.428	-0.084	-0.084	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.042	0.020	11.030	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.958	-0.989	10.988	-0.104	-0.104	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.908	0.960	12.845	-0.050	-0.050	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.021	-0.009	15.484	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.947	1.012	14.512	0.078	0.078	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.017	-0.027	16.840	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.023	-0.015	20.230	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.079	0.047	18.864	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.915	-0.963	19.195	-0.054	-0.054	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.821	0.913	22.076	0.016	0.016	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.058	0.023	24.065	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.862	-0.932	22.390	0.007	0.007	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.882	0.935	24.395	0.024	0.024	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.063	-0.013	27.776	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.032	-0.001	26.603	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.099	-0.030	29.652	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	GLN	0	0.023	-0.006	31.495	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.026	-0.017	35.016	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.003	-0.008	37.712	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.028	-0.004	33.602	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.864	-0.931	35.561	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.916	0.948	35.533	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.883	-0.947	36.472	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.045	0.025	32.879	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.049	-0.021	31.616	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.858	0.923	31.311	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.937	-0.976	31.514	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.041	-0.012	25.852	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.016	0.005	27.018	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.024	0.014	27.576	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.016	-0.006	24.714	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.005	0.020	23.171	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	CYS	0	0.015	0.003	23.266	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.993	0.998	25.062	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.079	-0.062	20.574	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	MET	0	0.008	0.011	20.402	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.022	0.017	21.425	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	MET	0	-0.031	-0.007	21.659	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.002	0.002	15.597	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.053	-0.040	18.991	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.048	-0.017	21.116	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.009	0.009	17.803	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.877	-0.978	19.421	0.019	0.019	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.934	-0.954	15.454	0.042	0.042	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.035	0.015	14.391	0.018	0.018	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.022	-0.008	15.549	0.007	0.007	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.033	-0.009	12.806	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.030	0.038	11.363	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.016	0.002	12.798	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.836	0.942	15.398	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	121	PHE	0	0.012	-0.003	9.492	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.010	0.004	12.485	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.001	-0.012	15.081	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.894	0.959	15.563	-0.046	-0.046	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.743	-0.855	13.096	0.108	0.108	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.026	-0.001	16.504	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.044	-0.023	19.093	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.077	-0.029	19.081	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.003	0.015	16.342	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.026	-0.035	12.520	0.009	0.009	0.000	0.000	0.000	0.000
131	A	131	SER	0	0.020	-0.001	9.301	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.036	-0.021	8.788	0.017	0.017	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.009	-0.011	9.857	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.046	-0.011	11.988	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.015	0.020	4.534	-0.044	0.016	0.000	-0.003	-0.057	0.000
136	A	136	VAL	0	-0.003	-0.013	9.184	-0.034	-0.034	0.000	0.000	0.000	0.000
137	A	137	HIS	0	0.001	-0.007	10.576	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.862	-0.944	11.732	0.211	0.211	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.019	0.011	6.956	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.026	-0.014	11.178	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.034	0.017	13.908	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.889	-0.946	16.061	0.064	0.064	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.011	0.020	15.379	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.036	0.016	17.968	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.035	0.026	19.805	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.017	-0.025	21.206	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	HIS	0	0.001	-0.003	21.426	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.011	0.008	23.015	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.034	-0.019	25.761	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.869	0.932	26.547	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.021	-0.004	26.740	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.017	-0.001	29.912	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.049	-0.014	31.551	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.016	0.005	32.646	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.052	-0.021	34.139	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.059	-0.025	35.956	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.020	0.026	37.266	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.050	-0.032	36.093	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.855	-0.941	34.050	0.026	0.026	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.012	-0.013	29.733	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.028	-0.018	29.202	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.804	-0.872	31.044	0.030	0.030	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.072	0.019	31.105	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.862	0.908	31.731	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.027	0.038	31.973	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.018	0.010	26.555	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.040	-0.030	28.656	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	HIS	0	-0.014	-0.008	30.878	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.017	0.007	26.809	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	HIS	0	-0.024	-0.016	23.503	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.015	-0.004	27.541	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.001	-0.002	28.651	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.008	0.001	23.493	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.004	0.002	26.014	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.869	-0.916	27.687	0.017	0.017	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.023	-0.009	24.063	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.002	-0.023	21.672	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.022	0.031	24.632	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.008	0.000	26.739	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.841	0.936	18.158	-0.045	-0.045	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.013	-0.024	20.960	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.002	0.008	24.192	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.908	0.964	22.720	-0.020	-0.020	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.867	-0.939	26.861	0.008	0.008	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.041	-0.017	29.004	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.032	0.011	29.404	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.007	0.015	27.602	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.007	0.007	31.844	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.864	0.932	34.562	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.048	-0.037	33.976	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.012	0.008	35.906	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	TRP	0	-0.040	-0.025	31.602	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.010	0.005	32.099	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	GLN	0	0.010	-0.005	27.197	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	PHE	0	-0.006	-0.013	25.179	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.788	-0.881	27.506	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.904	-0.966	27.225	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.864	-0.929	29.104	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.773	0.879	30.547	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.004	0.000	27.338	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.946	-0.972	29.165	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.013	-0.007	32.031	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.014	0.004	28.382	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	TYR	0	0.015	0.003	28.996	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.015	0.005	30.998	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.043	-0.027	33.618	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.036	0.009	29.297	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.036	-0.020	32.415	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	CYS	0	-0.054	-0.016	33.821	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	HIS	0	-0.044	-0.057	34.617	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.024	0.007	29.990	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.797	-0.881	34.499	0.008	0.008	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.057	-0.030	37.466	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.008	-0.004	35.158	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.002	0.000	33.588	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	HIS	0	-0.003	-0.004	37.485	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	GLY	0	-0.029	-0.008	40.908	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.037	-0.021	36.325	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.046	-0.025	40.152	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	GLN	0	-0.043	-0.009	41.588	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	NME	0	-0.027	-0.005	44.517	0.001	0.001	0.000	0.000	0.000	0.000

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