FMO DATABASE

FMODB ID: GNJ11

Calculation Name: 3KR9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KR9

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-06-19

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

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	222
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2564140.169567
FMO2-HF: Nuclear repulsion	2479218.951664
FMO2-HF: Total energy	-84921.217903
FMO2-MP2: Total energy	-85174.200947

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.
-15.488	-4.886	5.632	-4.895	-11.34	-0.024

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 : -0.017 / q_NPA : -0.011

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	SER	0	0.027	0.012	3.775	0.736	2.731	-0.036	-0.971	-0.988	0.002
4	A	4	LYS	1	0.972	0.997	6.935	-0.074	-0.074	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.869	0.945	9.737	0.305	0.305	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.017	-0.005	7.091	0.054	0.054	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.831	-0.889	5.499	-0.723	-0.723	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.003	-0.012	8.529	0.067	0.067	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.018	0.009	11.282	0.037	0.037	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.031	0.004	8.948	0.070	0.070	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.081	-0.040	11.058	0.073	0.073	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.006	-0.003	13.305	0.058	0.058	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.052	-0.017	12.061	0.044	0.044	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.045	0.030	14.902	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.025	0.005	15.580	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.058	-0.039	16.217	0.022	0.022	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.004	0.015	15.763	0.022	0.022	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.002	0.011	16.171	0.012	0.012	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.012	-0.009	10.636	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.001	0.000	14.585	0.041	0.041	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.777	-0.861	9.542	-0.564	-0.564	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.009	-0.031	12.839	0.045	0.045	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.041	-0.015	14.417	-0.029	-0.029	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.036	-0.016	9.000	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.855	-0.892	7.822	-0.891	-0.891	0.000	0.000	0.000	0.000
26	A	26	HIS	1	0.828	0.887	5.741	0.361	0.361	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.057	0.027	6.096	0.403	0.403	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.018	-0.016	2.115	-3.244	-0.836	3.160	-1.249	-4.319	-0.007
29	A	29	LEU	0	0.064	0.040	3.147	-1.800	-0.861	0.112	-0.243	-0.808	-0.005
30	A	30	PRO	0	0.017	0.002	5.393	-0.066	0.024	-0.001	-0.007	-0.082	0.000
31	A	31	ILE	0	-0.033	-0.019	3.298	-0.796	-0.086	0.945	-0.322	-1.334	-0.001
32	A	32	GLU	-1	-0.811	-0.906	2.693	-8.774	-5.887	0.318	-1.420	-1.785	-0.013
33	A	33	LEU	0	-0.017	-0.009	4.234	0.354	0.468	0.001	-0.024	-0.092	0.000
34	A	34	VAL	0	-0.051	-0.031	7.949	0.126	0.126	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.872	-0.916	4.811	2.345	2.702	0.004	-0.074	-0.287	0.000
36	A	36	ARG	1	0.727	0.853	6.145	1.255	1.255	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.015	0.004	9.444	0.041	0.041	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.004	-0.003	10.804	-0.060	-0.060	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.016	-0.004	10.877	0.024	0.024	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.940	0.985	13.642	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.057	-0.065	13.758	0.051	0.051	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.007	0.017	11.471	-0.052	-0.052	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.014	0.008	13.584	0.060	0.060	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.019	0.015	10.707	-0.051	-0.051	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.011	0.001	12.754	0.037	0.037	0.000	0.000	0.000	0.000
46	A	46	GLH	0	-0.080	-0.102	11.536	-0.039	-0.039	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.050	0.028	16.204	0.020	0.020	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.019	-0.005	17.441	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.842	-0.931	17.198	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.001	-0.002	16.182	0.015	0.015	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.009	-0.011	12.545	0.016	0.016	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.054	0.023	12.347	0.029	0.029	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.026	0.014	13.570	0.068	0.068	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.057	-0.003	8.654	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.021	0.019	8.808	0.111	0.111	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.044	0.019	9.421	0.177	0.177	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.932	0.964	9.874	-0.055	-0.055	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.019	-0.012	4.709	-0.060	0.042	-0.001	-0.005	-0.095	0.000
59	A	59	VAL	0	0.046	0.029	6.167	0.450	0.450	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.980	-1.009	8.350	0.295	0.295	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.059	-0.026	6.309	-0.034	-0.034	0.000	0.000	0.000	0.000
62	A	62	HIS	1	0.798	0.871	2.366	-4.660	-3.660	1.130	-0.580	-1.550	0.000
63	A	63	GLY	0	0.011	0.030	7.310	-0.106	-0.106	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.014	-0.013	7.148	-0.129	-0.129	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.982	0.986	11.118	-0.392	-0.392	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.925	-0.953	13.869	0.137	0.137	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.834	0.919	12.270	-0.240	-0.240	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.018	0.016	8.521	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.030	0.032	12.601	0.027	0.027	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.008	0.007	11.976	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.747	0.849	14.911	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.004	0.014	17.515	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.014	-0.011	19.696	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.005	-0.010	20.090	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.018	0.010	20.058	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.062	0.030	20.269	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.049	-0.019	22.266	0.009	0.009	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.039	-0.007	18.312	0.010	0.010	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.008	-0.007	19.999	0.011	0.011	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.861	-0.921	21.871	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.864	-0.938	24.381	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.038	-0.020	25.482	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.807	-0.894	20.821	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.055	-0.024	21.687	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.024	-0.012	18.391	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.071	0.045	19.392	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.000	-0.006	15.935	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.000	0.010	16.490	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.004	-0.001	12.261	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.032	0.005	14.866	0.013	0.013	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.047	-0.035	12.533	0.014	0.014	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.004	-0.015	14.468	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.024	0.012	15.373	0.023	0.023	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.002	0.007	18.837	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.101	0.041	22.421	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.910	0.949	23.931	0.084	0.084	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.044	-0.010	20.748	0.007	0.007	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.024	0.008	18.974	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.046	0.024	22.427	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.948	0.976	25.912	0.082	0.082	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.011	-0.009	19.887	0.006	0.006	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.008	-0.009	22.153	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.919	-0.970	25.006	-0.056	-0.056	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.979	-0.995	26.853	-0.060	-0.060	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.020	-0.006	25.856	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.025	0.007	26.900	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.061	-0.043	28.838	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.860	0.933	25.059	0.048	0.048	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.017	-0.011	23.518	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.021	0.003	26.304	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.006	-0.003	26.959	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.059	-0.010	21.203	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.951	-0.970	22.440	-0.094	-0.094	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.811	0.889	19.089	0.158	0.158	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.021	-0.003	19.464	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.044	-0.019	15.113	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.013	-0.006	16.765	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.011	0.090	14.571	-0.046	-0.046	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.015	0.025	17.495	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.029	-0.047	17.483	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.007	-0.009	20.550	0.015	0.015	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.780	0.869	24.339	0.081	0.081	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.799	-0.914	23.694	-0.119	-0.119	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.819	-0.885	26.063	-0.080	-0.080	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.813	-0.921	29.313	-0.077	-0.077	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.025	-0.013	22.706	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.802	0.897	25.733	0.105	0.105	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.019	0.001	28.885	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	TRP	0	-0.011	0.005	27.003	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.001	-0.017	24.945	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.069	0.045	29.124	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.969	-0.989	32.361	-0.055	-0.055	0.000	0.000	0.000	0.000
133	A	133	HIS	1	0.774	0.893	30.562	0.068	0.068	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.001	0.013	31.527	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.010	0.007	26.788	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.019	-0.014	28.675	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.009	-0.020	25.134	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.008	-0.005	24.037	0.008	0.008	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.001	-0.005	22.096	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.750	-0.875	22.012	-0.111	-0.111	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.039	-0.018	18.141	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.022	0.021	19.705	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.040	-0.001	13.663	0.017	0.017	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.867	-0.953	17.704	-0.057	-0.057	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.920	-1.003	11.283	-0.267	-0.267	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.007	-0.003	14.721	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.025	0.026	16.474	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.889	0.947	18.374	0.125	0.125	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.050	0.023	18.715	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	TYR	0	-0.028	-0.018	16.231	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.755	-0.853	18.844	-0.111	-0.111	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.014	-0.021	14.798	-0.026	-0.026	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.010	-0.017	18.922	0.020	0.020	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.014	0.015	19.114	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.021	-0.007	21.369	0.017	0.017	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.778	-0.888	23.264	-0.119	-0.119	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.032	0.025	25.881	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.002	-0.019	29.102	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.041	-0.018	32.146	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	MET	0	0.032	0.045	30.412	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.874	0.921	34.254	0.049	0.049	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.034	0.012	30.808	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.052	0.037	35.430	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.053	0.004	35.833	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.053	0.017	35.110	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.851	-0.930	32.587	-0.064	-0.064	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.057	-0.018	31.255	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.834	0.901	28.472	0.075	0.075	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.009	0.004	29.767	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.066	0.040	27.736	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.041	-0.005	28.430	0.005	0.005	0.000	0.000	0.000	0.000
172	A	172	PHE	0	-0.023	-0.026	25.889	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.020	-0.031	22.736	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.014	-0.002	26.721	0.007	0.007	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.954	0.982	29.831	0.060	0.060	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.955	-0.948	24.071	-0.079	-0.079	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.013	0.011	28.358	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.028	-0.017	23.852	0.006	0.006	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.028	-0.010	24.256	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.010	0.007	20.080	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.004	0.014	23.504	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.036	0.016	25.839	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.055	-0.021	22.871	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.814	0.910	24.103	0.105	0.105	0.000	0.000	0.000	0.000
185	A	185	TRP	0	0.036	0.002	26.393	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	GLN	0	0.080	0.041	29.946	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.964	0.987	26.418	0.052	0.052	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.978	-0.994	29.677	-0.066	-0.066	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.024	0.006	31.220	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.905	-0.945	32.191	-0.036	-0.036	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.883	0.937	27.271	0.070	0.070	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.025	-0.014	34.141	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.878	-0.958	36.761	-0.031	-0.031	0.000	0.000	0.000	0.000
194	A	194	PHE	0	-0.045	-0.003	36.950	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.043	-0.025	37.526	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.005	-0.037	39.399	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	GLY	0	-0.005	0.000	41.691	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	GLN	0	-0.076	-0.037	39.217	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.032	0.039	42.871	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.037	0.045	45.565	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.900	-0.995	49.114	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.835	0.905	51.320	0.021	0.021	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.061	0.027	48.400	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.025	0.016	49.584	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.890	-0.946	48.599	-0.027	-0.027	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.931	-0.966	44.499	-0.035	-0.035	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.931	0.945	44.328	0.026	0.026	0.000	0.000	0.000	0.000
208	A	208	GLN	0	-0.050	-0.025	44.571	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.020	0.020	40.376	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.037	-0.034	39.297	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.003	0.013	40.362	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.841	-0.921	42.050	-0.036	-0.036	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.863	0.934	35.789	0.052	0.052	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.018	0.017	37.286	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	GLN	0	0.006	-0.001	38.723	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.029	0.032	37.219	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.042	-0.024	33.438	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.879	0.941	35.733	0.033	0.033	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.963	-0.989	38.193	-0.036	-0.036	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.066	-0.023	32.915	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.047	-0.018	31.344	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	HIS	0	-0.077	-0.015	34.732	0.002	0.002	0.000	0.000	0.000	0.000

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