FMO DATABASE

FMODB ID: 39G7L

Calculation Name: 1UAN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UAN

Chain ID: A

ChEMBL ID:

UniProt ID: Q84BR2

Base Structure: X-ray

Registration Date: 2023-06-26

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2600705.006932
FMO2-HF: Nuclear repulsion	2517195.891282
FMO2-HF: Total energy	-83509.11565
FMO2-MP2: Total energy	-83757.199577

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.
-23.661	-25.046	30.13	-9.683	-19.061	-0.075

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 : -0.103 / q_NPA : -0.040

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	ASP	-1	-0.820	-0.934	2.186	-10.166	-13.908	14.736	-3.474	-7.520	-0.037
4	A	4	LEU	0	-0.034	-0.021	2.861	2.295	1.212	0.129	1.295	-0.341	0.000
5	A	5	LEU	0	-0.003	0.008	6.560	-0.097	-0.097	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.014	0.002	8.937	0.226	0.226	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.001	-0.008	11.752	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.056	0.017	13.976	0.058	0.058	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.026	-0.005	17.461	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.013	0.003	20.527	0.035	0.035	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.001	-0.001	19.895	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.901	-0.944	20.670	-0.275	-0.275	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.789	-0.885	20.848	-0.368	-0.368	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.034	0.002	17.394	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.733	-0.860	17.985	-0.567	-0.567	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.039	-0.020	19.495	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.028	-0.019	20.129	0.024	0.024	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.043	-0.014	15.052	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.062	0.030	15.899	-0.063	-0.063	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.005	-0.001	16.784	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.044	-0.065	12.714	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.015	-0.005	10.895	-0.106	-0.106	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.001	0.010	12.374	-0.090	-0.090	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.771	0.894	13.651	0.578	0.578	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.008	-0.006	8.752	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.946	0.996	9.711	0.783	0.783	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.049	-0.022	11.119	0.039	0.039	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.947	-0.981	10.592	-0.649	-0.649	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.031	-0.012	9.059	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.081	-0.036	5.363	-0.219	-0.219	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.027	-0.006	3.992	-0.034	0.313	0.036	-0.068	-0.315	0.000
32	A	32	THR	0	0.001	-0.022	5.393	-0.484	-0.484	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.041	0.004	8.058	0.031	0.031	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.011	0.005	9.956	0.051	0.051	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.027	-0.020	10.852	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.789	-0.888	12.767	-0.507	-0.507	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.025	-0.034	15.693	0.020	0.020	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.019	0.033	18.077	0.042	0.042	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.990	0.971	18.626	0.242	0.242	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.016	0.007	22.496	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.835	-0.921	25.221	-0.188	-0.188	0.000	0.000	0.000	0.000
42	A	42	MET	0	-0.075	-0.018	27.970	0.020	0.020	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.020	-0.013	29.196	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.101	-0.027	27.623	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.936	0.966	29.677	0.186	0.186	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.011	0.009	30.894	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.056	-0.049	31.246	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.020	-0.010	27.019	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.860	-0.931	26.153	-0.179	-0.179	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.870	-0.917	26.743	-0.176	-0.176	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.976	0.998	24.456	0.262	0.262	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.958	-0.985	21.533	-0.275	-0.275	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.900	0.951	22.322	0.158	0.158	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.861	-0.891	23.869	-0.267	-0.267	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.023	0.018	18.357	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.011	0.013	19.128	-0.061	-0.061	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.777	-0.875	19.977	-0.359	-0.359	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.001	-0.004	20.514	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.013	-0.038	15.710	-0.072	-0.072	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.802	0.897	16.675	0.291	0.291	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.067	-0.022	18.427	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.031	-0.028	15.421	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.036	-0.011	14.568	-0.067	-0.067	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.062	-0.025	11.828	-0.098	-0.098	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.821	-0.882	7.813	-1.311	-1.311	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.061	-0.038	7.331	0.079	0.079	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.777	0.862	9.482	0.702	0.702	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.013	0.002	12.151	0.069	0.069	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.038	-0.042	12.984	0.038	0.038	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.059	-0.025	13.038	0.024	0.024	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.042	-0.002	16.744	0.046	0.046	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.024	-0.023	17.824	0.031	0.031	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.015	0.002	22.053	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.831	-0.920	25.569	-0.219	-0.219	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.018	-0.032	26.436	0.018	0.018	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.048	-0.022	26.924	0.016	0.016	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.044	-0.005	21.292	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.004	-0.026	23.748	0.011	0.011	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.813	-0.873	22.265	-0.101	-0.101	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.003	0.001	23.712	0.021	0.021	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.010	-0.013	22.769	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.897	-0.954	21.593	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.070	0.037	20.146	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.862	0.900	18.318	0.036	0.036	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.027	-0.017	16.908	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.941	0.986	16.060	0.069	0.069	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.030	0.026	12.640	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.007	-0.004	12.294	-0.050	-0.050	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.019	-0.026	11.279	0.027	0.027	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.028	-0.019	9.952	0.092	0.092	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.023	0.008	7.807	-0.193	-0.193	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.845	0.922	6.549	-0.536	-0.536	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.896	0.969	6.673	0.916	0.916	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.021	-0.023	3.813	0.826	1.200	0.000	-0.083	-0.291	0.000
95	A	95	ARG	1	0.907	0.975	2.182	-14.286	-11.179	5.317	-4.384	-4.040	-0.019
96	A	96	PRO	0	0.024	0.022	2.524	-3.230	-1.345	1.996	-1.645	-2.235	-0.022
97	A	97	ARG	1	0.944	0.970	2.042	1.210	-1.219	7.917	-1.317	-4.172	0.003
98	A	98	VAL	0	-0.011	-0.003	5.515	0.500	0.500	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.026	0.010	7.964	-0.277	-0.277	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.030	-0.012	10.658	0.133	0.133	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.022	0.005	13.748	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.026	0.018	16.456	0.021	0.021	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.010	0.000	20.179	0.020	0.020	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.788	-0.881	22.749	-0.148	-0.148	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.040	0.006	24.967	0.012	0.012	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.744	-0.894	26.802	-0.249	-0.249	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.893	0.954	28.983	0.172	0.172	0.000	0.000	0.000	0.000
108	A	108	HIS	0	-0.013	-0.009	27.557	0.014	0.014	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.078	0.026	27.593	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.730	-0.870	24.353	-0.202	-0.202	0.000	0.000	0.000	0.000
111	A	111	HIS	1	0.771	0.879	22.930	0.267	0.267	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.003	-0.009	22.723	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.009	0.005	23.723	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.012	-0.001	19.054	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.058	-0.012	18.715	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.862	0.894	19.420	0.133	0.133	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.019	0.000	18.089	0.016	0.016	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.000	0.009	14.995	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.010	0.006	15.335	0.017	0.017	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.008	-0.002	17.172	0.038	0.038	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.005	-0.005	13.982	0.050	0.050	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.035	0.016	11.754	0.058	0.058	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.039	-0.015	13.489	0.091	0.091	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.012	-0.028	16.015	0.061	0.061	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.019	0.021	10.628	0.071	0.071	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.051	0.035	12.411	0.158	0.158	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.072	-0.033	13.576	0.042	0.042	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.956	0.960	16.763	-0.311	-0.311	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.928	0.943	17.955	-0.205	-0.205	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.037	0.054	16.923	-0.033	-0.033	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.036	-0.003	18.598	0.041	0.041	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.032	-0.028	13.869	-0.041	-0.041	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.881	-0.933	14.320	0.350	0.350	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.025	-0.007	11.556	0.041	0.041	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.924	-0.973	9.952	0.877	0.877	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.046	-0.022	10.558	0.034	0.034	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.024	-0.009	4.757	0.292	0.448	-0.001	-0.007	-0.147	0.000
138	A	138	ARG	1	0.920	0.953	9.019	-0.578	-0.578	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.022	0.022	8.040	0.048	0.048	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.960	-0.962	8.350	-0.180	-0.180	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.907	0.953	10.026	0.549	0.549	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.018	0.020	11.008	-0.138	-0.138	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.030	-0.018	12.258	0.066	0.066	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.011	-0.020	15.725	-0.040	-0.040	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.014	0.005	17.033	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.001	0.005	19.725	0.018	0.018	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.035	0.027	23.287	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.098	-0.062	25.498	0.015	0.015	0.000	0.000	0.000	0.000
149	A	149	HIS	0	-0.004	0.012	28.688	0.015	0.015	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.002	-0.010	28.773	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.015	0.007	25.617	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.022	0.004	27.614	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.056	-0.008	23.773	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.018	0.005	20.837	0.013	0.013	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.037	-0.014	15.403	0.015	0.015	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.009	-0.004	20.597	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.018	0.018	15.320	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.956	0.984	18.342	0.313	0.313	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.037	0.007	17.645	-0.039	-0.039	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.017	-0.021	20.161	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.004	0.011	20.764	0.014	0.014	0.000	0.000	0.000	0.000
162	A	162	PHE	0	0.028	0.013	17.187	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.049	-0.009	20.624	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.824	-0.923	23.440	-0.276	-0.276	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.034	-0.026	17.359	0.016	0.016	0.000	0.000	0.000	0.000
166	A	166	TRP	0	-0.089	-0.025	20.299	0.010	0.010	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.874	-0.961	21.434	-0.251	-0.251	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.008	0.000	23.916	0.014	0.014	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.008	-0.007	20.530	0.008	0.008	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.004	-0.005	22.479	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.026	-0.023	24.537	0.019	0.019	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.012	0.012	24.393	0.021	0.021	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.017	-0.015	20.596	0.020	0.020	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.974	0.979	27.251	0.226	0.226	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.047	-0.044	29.429	0.014	0.014	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.030	-0.023	27.919	0.020	0.020	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.028	-0.027	26.350	0.014	0.014	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.065	-0.016	31.614	0.007	0.007	0.000	0.000	0.000	0.000
179	A	186	VAL	0	-0.018	-0.014	28.747	0.006	0.006	0.000	0.000	0.000	0.000
180	A	187	GLY	0	0.083	0.042	31.977	0.002	0.002	0.000	0.000	0.000	0.000
181	A	188	PRO	0	0.065	0.027	32.081	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	189	LYS	1	0.899	0.931	33.391	0.153	0.153	0.000	0.000	0.000	0.000
183	A	190	GLY	0	-0.003	0.000	31.598	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	191	VAL	0	0.068	0.030	27.766	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	192	GLU	-1	-0.859	-0.915	29.268	-0.179	-0.179	0.000	0.000	0.000	0.000
186	A	193	ALA	0	0.017	0.008	31.500	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	194	ARG	1	0.917	0.966	24.858	0.281	0.281	0.000	0.000	0.000	0.000
188	A	195	LYS	1	0.970	0.997	26.778	0.227	0.227	0.000	0.000	0.000	0.000
189	A	196	ALA	0	0.016	0.000	28.139	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	197	MET	0	-0.022	0.004	25.280	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	198	ARG	1	0.844	0.921	20.729	0.393	0.393	0.000	0.000	0.000	0.000
192	A	199	ARG	1	0.895	0.965	26.053	0.200	0.200	0.000	0.000	0.000	0.000
193	A	200	TYR	0	-0.031	-0.005	28.983	0.009	0.009	0.000	0.000	0.000	0.000
194	A	201	TRP	0	0.045	0.000	25.811	0.006	0.006	0.000	0.000	0.000	0.000
195	A	202	GLY	0	0.017	0.003	25.882	0.000	0.000	0.000	0.000	0.000	0.000
196	A	203	ASN	0	0.006	-0.004	26.727	0.005	0.005	0.000	0.000	0.000	0.000
197	A	204	TYR	0	-0.034	-0.019	29.003	0.013	0.013	0.000	0.000	0.000	0.000
198	A	205	LEU	0	-0.042	-0.023	25.086	0.007	0.007	0.000	0.000	0.000	0.000
199	A	206	GLY	0	-0.010	0.016	27.521	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	207	VAL	0	-0.095	-0.046	23.972	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	208	ASP	-1	-0.902	-0.950	26.964	-0.219	-0.219	0.000	0.000	0.000	0.000
202	A	209	TYR	0	0.017	-0.018	24.236	0.009	0.009	0.000	0.000	0.000	0.000
203	A	210	ALA	0	-0.010	-0.009	21.818	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	211	GLU	-1	-0.741	-0.829	17.828	-0.516	-0.516	0.000	0.000	0.000	0.000
205	A	212	PRO	0	-0.004	0.000	20.000	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	213	PHE	0	0.027	0.008	16.576	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	214	VAL	0	0.013	0.009	19.704	0.035	0.035	0.000	0.000	0.000	0.000
208	A	215	SER	0	-0.008	-0.024	18.296	-0.044	-0.044	0.000	0.000	0.000	0.000
209	A	216	PRO	0	-0.014	0.000	19.200	0.020	0.020	0.000	0.000	0.000	0.000
210	A	217	LEU	0	-0.011	0.002	18.413	0.029	0.029	0.000	0.000	0.000	0.000
211	A	218	PRO	0	0.040	0.026	20.681	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	219	VAL	0	0.014	0.001	17.310	0.002	0.002	0.000	0.000	0.000	0.000
213	A	220	LEU	0	-0.015	-0.005	15.864	0.025	0.025	0.000	0.000	0.000	0.000
214	A	221	TYR	0	0.013	0.018	17.103	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	222	VAL	0	0.024	0.005	18.199	0.030	0.030	0.000	0.000	0.000	0.000
216	A	223	PRO	0	0.012	-0.001	20.732	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	224	TRP	0	0.043	0.026	22.527	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	225	SER	0	-0.086	-0.034	18.807	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	226	ARG	1	0.975	0.974	19.316	0.240	0.240	0.000	0.000	0.000	0.000
220	A	227	ALA	0	0.050	0.038	17.823	-0.030	-0.030	0.000	0.000	0.000	0.000

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