FMO DATABASE

FMODB ID: 3QM2L

Calculation Name: 4REG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4REG

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U333

Base Structure: X-ray

Registration Date: 2023-03-14

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	279
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3769072.034339
FMO2-HF: Nuclear repulsion	3661731.148384
FMO2-HF: Total energy	-107340.885955
FMO2-MP2: Total energy	-107660.371173

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.
-22.218	-14.215	14.182	-8.545	-13.64	-0.037

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 : -0.015 / q_NPA : -0.007

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	VAL	0	0.314	0.423	3.836	-0.329	1.799	-0.023	-1.023	-1.082	0.002
4	A	4	ARG	1	0.812	0.940	6.301	-0.911	-0.911	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.036	0.007	9.991	0.013	0.013	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.042	-0.033	12.793	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.071	0.035	16.372	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.749	0.876	19.394	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.002	0.003	22.099	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.959	1.019	24.450	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.061	-0.018	28.124	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.078	0.004	30.149	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.004	0.015	33.175	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	HIS	1	0.911	0.954	32.837	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	29	ILE	0	0.008	-0.017	27.730	0.001	0.001	0.000	0.000	0.000	0.000
16	A	30	THR	0	-0.014	0.005	28.725	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	31	LYS	1	0.931	0.965	29.413	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	32	THR	0	-0.045	-0.018	30.462	0.000	0.000	0.000	0.000	0.000	0.000
19	A	33	LYS	1	0.975	0.986	32.681	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	34	VAL	0	0.022	0.014	29.254	0.004	0.004	0.000	0.000	0.000	0.000
21	A	35	THR	0	0.006	0.024	32.447	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	36	VAL	0	-0.039	-0.012	29.161	0.006	0.006	0.000	0.000	0.000	0.000
23	A	37	ARG	1	1.004	1.000	28.780	-0.069	-0.069	0.000	0.000	0.000	0.000
24	A	38	THR	0	-0.065	-0.053	30.451	0.007	0.007	0.000	0.000	0.000	0.000
25	A	39	GLU	-1	-0.910	-0.943	29.353	0.042	0.042	0.000	0.000	0.000	0.000
26	A	40	ASN	0	-0.046	-0.019	33.583	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	41	GLY	0	0.057	0.021	36.987	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	42	TRP	0	-0.051	-0.033	33.868	0.003	0.003	0.000	0.000	0.000	0.000
29	A	43	THR	0	0.053	0.019	36.752	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	44	VAL	0	-0.043	-0.016	35.070	0.003	0.003	0.000	0.000	0.000	0.000
31	A	45	VAL	0	0.026	0.011	34.664	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	46	GLU	-1	-0.942	-0.994	34.953	0.047	0.047	0.000	0.000	0.000	0.000
33	A	47	VAL	0	-0.028	-0.014	31.785	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	48	PRO	0	-0.027	-0.013	33.200	0.003	0.003	0.000	0.000	0.000	0.000
35	A	49	ALA	0	0.032	0.014	28.086	0.002	0.002	0.000	0.000	0.000	0.000
36	A	50	ILE	0	-0.009	-0.005	25.524	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	51	THR	0	0.018	0.020	24.768	0.009	0.009	0.000	0.000	0.000	0.000
38	A	52	GLY	0	0.115	0.049	20.777	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	53	ASN	0	-0.039	-0.046	20.199	0.010	0.010	0.000	0.000	0.000	0.000
40	A	54	MET	0	-0.013	0.027	21.659	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	55	LEU	0	0.071	0.028	17.991	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	56	LYS	1	0.843	0.943	16.097	-0.148	-0.148	0.000	0.000	0.000	0.000
43	A	57	HIS	0	-0.005	-0.003	17.941	0.001	0.001	0.000	0.000	0.000	0.000
44	A	58	TRP	0	0.048	0.012	19.933	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	59	HIS	0	-0.001	-0.003	10.939	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	60	PHE	0	-0.033	-0.023	15.974	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	61	VAL	0	0.020	0.004	17.408	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	62	GLY	0	0.035	0.028	17.300	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	63	PHE	0	-0.021	-0.009	11.271	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	64	VAL	0	0.008	0.003	15.241	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	65	ASP	-1	-0.853	-0.900	18.382	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	66	TYR	0	-0.022	-0.025	15.064	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	67	PHE	0	-0.018	-0.012	12.371	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	68	LYS	1	0.899	0.953	15.730	0.032	0.032	0.000	0.000	0.000	0.000
55	A	69	THR	0	-0.067	-0.025	18.313	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	70	THR	0	-0.031	-0.006	13.920	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	71	PRO	0	0.031	0.002	15.784	0.020	0.020	0.000	0.000	0.000	0.000
58	A	72	TYR	0	0.040	0.008	13.599	0.004	0.004	0.000	0.000	0.000	0.000
59	A	73	GLY	0	-0.006	0.029	16.769	0.024	0.024	0.000	0.000	0.000	0.000
60	A	74	VAL	0	0.020	0.002	18.431	0.011	0.011	0.000	0.000	0.000	0.000
61	A	75	ASN	0	-0.068	-0.070	15.727	0.013	0.013	0.000	0.000	0.000	0.000
62	A	76	LEU	0	-0.005	0.003	16.840	0.009	0.009	0.000	0.000	0.000	0.000
63	A	77	THR	0	-0.036	-0.037	19.485	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	78	GLU	-1	-0.859	-0.945	22.366	0.027	0.027	0.000	0.000	0.000	0.000
65	A	79	ARG	1	0.708	0.806	24.995	-0.075	-0.075	0.000	0.000	0.000	0.000
66	A	80	ALA	0	0.026	0.026	20.547	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	81	LEU	0	0.020	0.018	22.260	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	82	ARG	1	0.883	0.951	24.380	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	83	TYR	0	-0.087	-0.078	22.130	0.005	0.005	0.000	0.000	0.000	0.000
70	A	84	ASN	0	-0.006	0.000	24.404	0.011	0.011	0.000	0.000	0.000	0.000
71	A	85	GLY	0	0.052	0.007	23.054	0.003	0.003	0.000	0.000	0.000	0.000
72	A	86	THR	0	-0.049	-0.017	23.760	0.009	0.009	0.000	0.000	0.000	0.000
73	A	87	ARG	1	0.828	0.962	19.005	-0.122	-0.122	0.000	0.000	0.000	0.000
74	A	88	PHE	0	0.063	0.003	21.376	0.013	0.013	0.000	0.000	0.000	0.000
75	A	89	GLY	0	0.013	0.011	25.938	0.000	0.000	0.000	0.000	0.000	0.000
76	A	90	GLN	0	0.010	-0.013	29.537	0.006	0.006	0.000	0.000	0.000	0.000
77	A	91	GLY	0	0.001	-0.005	31.237	0.003	0.003	0.000	0.000	0.000	0.000
78	A	92	GLU	-1	-0.808	-0.867	28.718	0.075	0.075	0.000	0.000	0.000	0.000
79	A	93	THR	0	0.034	0.010	29.044	0.007	0.007	0.000	0.000	0.000	0.000
80	A	94	THR	0	-0.072	-0.043	27.583	0.003	0.003	0.000	0.000	0.000	0.000
81	A	95	ALA	0	0.036	0.018	24.418	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	96	THR	0	0.029	0.027	26.414	0.003	0.003	0.000	0.000	0.000	0.000
83	A	97	LYS	1	0.818	0.919	20.172	-0.070	-0.070	0.000	0.000	0.000	0.000
84	A	98	ALA	0	0.023	-0.002	23.015	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	99	ASN	0	-0.036	-0.016	24.550	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	100	GLY	0	0.056	0.041	26.504	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	101	ALA	0	-0.035	-0.017	25.918	0.002	0.002	0.000	0.000	0.000	0.000
88	A	102	THR	0	0.004	0.006	27.047	0.001	0.001	0.000	0.000	0.000	0.000
89	A	103	VAL	0	0.009	0.011	21.867	0.003	0.003	0.000	0.000	0.000	0.000
90	A	104	GLN	0	0.019	-0.005	25.284	0.001	0.001	0.000	0.000	0.000	0.000
91	A	105	LEU	0	-0.021	-0.004	23.368	0.012	0.012	0.000	0.000	0.000	0.000
92	A	106	ASN	0	0.053	0.008	24.984	0.006	0.006	0.000	0.000	0.000	0.000
93	A	107	ASP	-1	-0.829	-0.876	20.998	0.233	0.233	0.000	0.000	0.000	0.000
94	A	108	GLU	-1	-0.763	-0.878	15.886	0.376	0.376	0.000	0.000	0.000	0.000
95	A	109	ALA	0	0.005	0.011	16.249	0.013	0.013	0.000	0.000	0.000	0.000
96	A	110	THR	0	-0.026	-0.060	16.890	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	111	ILE	0	-0.032	-0.009	18.405	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	112	ILE	0	-0.024	-0.019	12.384	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	113	LYS	1	0.942	0.978	14.500	-0.189	-0.189	0.000	0.000	0.000	0.000
100	A	114	GLU	-1	-0.898	-0.943	15.724	0.084	0.084	0.000	0.000	0.000	0.000
101	A	115	LEU	0	-0.048	-0.025	17.356	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	116	ALA	0	0.073	0.030	13.135	0.028	0.028	0.000	0.000	0.000	0.000
103	A	117	ASP	-1	-0.754	-0.869	13.838	0.100	0.100	0.000	0.000	0.000	0.000
104	A	118	ALA	0	-0.018	-0.024	16.177	0.012	0.012	0.000	0.000	0.000	0.000
105	A	119	ASP	-1	-0.816	-0.874	10.373	0.440	0.440	0.000	0.000	0.000	0.000
106	A	120	VAL	0	0.044	0.028	9.920	0.046	0.046	0.000	0.000	0.000	0.000
107	A	121	HIS	0	-0.016	-0.033	12.096	0.030	0.030	0.000	0.000	0.000	0.000
108	A	122	GLY	0	0.020	0.019	14.992	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	123	PHE	0	-0.017	-0.027	16.715	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	124	LEU	0	-0.007	-0.020	20.184	0.016	0.016	0.000	0.000	0.000	0.000
111	A	125	ALA	0	0.017	0.018	23.401	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	126	PRO	0	0.003	0.001	25.673	0.003	0.003	0.000	0.000	0.000	0.000
113	A	127	LYS	1	0.953	0.997	28.488	-0.084	-0.084	0.000	0.000	0.000	0.000
114	A	128	THR	0	-0.007	-0.019	25.847	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	129	GLY	0	0.005	0.014	27.286	0.006	0.006	0.000	0.000	0.000	0.000
116	A	130	ARG	1	0.880	0.960	22.147	-0.171	-0.171	0.000	0.000	0.000	0.000
117	A	131	ARG	1	0.976	0.960	19.975	-0.221	-0.221	0.000	0.000	0.000	0.000
118	A	132	ARG	1	0.730	0.885	10.451	-0.484	-0.484	0.000	0.000	0.000	0.000
119	A	133	VAL	0	-0.026	-0.015	14.466	-0.035	-0.035	0.000	0.000	0.000	0.000
120	A	134	SER	0	-0.002	-0.003	14.222	0.027	0.027	0.000	0.000	0.000	0.000
121	A	135	LEU	0	0.002	0.004	8.416	0.017	0.017	0.000	0.000	0.000	0.000
122	A	136	VAL	0	0.001	0.029	10.069	0.010	0.010	0.000	0.000	0.000	0.000
123	A	137	LYS	1	0.921	0.949	12.074	-0.341	-0.341	0.000	0.000	0.000	0.000
124	A	138	ALA	0	0.041	0.017	14.325	0.015	0.015	0.000	0.000	0.000	0.000
125	A	139	SER	0	-0.029	0.000	17.112	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	140	PHE	0	-0.014	-0.018	19.845	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	141	ILE	0	0.009	0.011	22.049	0.004	0.004	0.000	0.000	0.000	0.000
128	A	142	LEU	0	-0.023	-0.025	24.170	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	143	PRO	0	-0.013	0.011	26.863	0.000	0.000	0.000	0.000	0.000	0.000
130	A	144	THR	0	0.014	-0.012	27.086	0.006	0.006	0.000	0.000	0.000	0.000
131	A	145	GLU	-1	-0.831	-0.867	28.502	0.036	0.036	0.000	0.000	0.000	0.000
132	A	146	ASP	-1	-0.678	-0.863	29.118	0.028	0.028	0.000	0.000	0.000	0.000
133	A	147	PHE	0	-0.003	0.010	31.342	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	148	ILE	0	-0.042	-0.044	31.841	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	149	LYS	1	0.880	0.946	34.102	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	150	GLU	-1	-0.942	-0.968	34.563	0.012	0.012	0.000	0.000	0.000	0.000
137	A	151	VAL	0	-0.112	-0.041	37.078	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	152	GLU	-1	-0.993	-0.988	39.425	0.021	0.021	0.000	0.000	0.000	0.000
139	A	185	PHE	0	0.071	0.000	39.990	0.000	0.000	0.000	0.000	0.000	0.000
140	A	186	SER	0	0.048	0.004	38.730	0.000	0.000	0.000	0.000	0.000	0.000
141	A	187	ARG	1	0.888	0.973	38.412	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	188	GLU	-1	-0.864	-0.927	37.737	0.013	0.013	0.000	0.000	0.000	0.000
143	A	189	TYR	0	0.048	0.008	33.762	0.001	0.001	0.000	0.000	0.000	0.000
144	A	190	ALA	0	-0.095	-0.017	33.724	0.003	0.003	0.000	0.000	0.000	0.000
145	A	191	THR	0	-0.012	0.008	33.659	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	192	GLY	0	0.030	-0.020	32.487	0.002	0.002	0.000	0.000	0.000	0.000
147	A	193	LEU	0	-0.019	-0.004	26.999	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	194	TYR	0	-0.054	-0.041	25.995	0.003	0.003	0.000	0.000	0.000	0.000
149	A	195	GLY	0	0.089	0.053	23.246	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	196	PHE	0	-0.049	-0.047	16.261	0.003	0.003	0.000	0.000	0.000	0.000
151	A	197	SER	0	0.021	-0.001	16.274	0.014	0.014	0.000	0.000	0.000	0.000
152	A	198	ILE	0	0.019	0.001	12.041	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	199	VAL	0	-0.029	-0.018	10.017	0.043	0.043	0.000	0.000	0.000	0.000
154	A	200	LEU	0	0.020	0.005	7.016	-0.093	-0.093	0.000	0.000	0.000	0.000
155	A	201	ASP	-1	-0.889	-0.951	6.084	0.481	0.481	0.000	0.000	0.000	0.000
156	A	202	LEU	0	0.031	-0.003	3.112	-0.359	0.227	0.049	-0.132	-0.503	0.000
157	A	203	GLY	0	0.039	0.029	3.022	-0.388	0.785	0.339	-0.582	-0.930	0.002
158	A	204	LEU	0	-0.042	-0.030	3.451	0.099	0.211	0.023	0.196	-0.332	0.000
159	A	205	VAL	0	0.016	0.016	5.355	-0.250	-0.250	0.000	0.000	0.000	0.000
160	A	206	GLY	0	-0.006	-0.010	6.950	0.302	0.302	0.000	0.000	0.000	0.000
161	A	207	ILE	0	-0.022	0.002	6.992	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	208	PRO	0	-0.035	0.003	10.633	-0.028	-0.028	0.000	0.000	0.000	0.000
163	A	209	GLN	0	0.009	-0.025	12.244	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	210	GLY	0	-0.028	-0.002	14.578	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	211	LEU	0	-0.052	-0.027	16.571	-0.036	-0.036	0.000	0.000	0.000	0.000
166	A	212	PRO	0	0.062	0.044	12.824	0.026	0.026	0.000	0.000	0.000	0.000
167	A	213	VAL	0	0.013	0.006	12.794	0.108	0.108	0.000	0.000	0.000	0.000
168	A	214	LYS	1	0.890	0.945	15.167	-0.381	-0.381	0.000	0.000	0.000	0.000
169	A	215	PHE	0	-0.014	-0.024	17.525	0.029	0.029	0.000	0.000	0.000	0.000
170	A	216	GLU	-1	-0.954	-0.935	20.299	0.156	0.156	0.000	0.000	0.000	0.000
171	A	217	GLU	-1	-0.895	-0.968	21.136	0.149	0.149	0.000	0.000	0.000	0.000
172	A	218	ASN	0	-0.007	-0.016	24.076	0.012	0.012	0.000	0.000	0.000	0.000
173	A	219	GLN	0	0.006	-0.005	19.662	0.003	0.003	0.000	0.000	0.000	0.000
174	A	220	PRO	0	-0.056	0.001	16.279	0.013	0.013	0.000	0.000	0.000	0.000
175	A	221	ARG	1	0.993	0.986	14.044	-0.348	-0.348	0.000	0.000	0.000	0.000
176	A	222	PRO	0	0.025	0.016	9.213	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	223	ASN	0	-0.059	-0.045	11.347	-0.115	-0.115	0.000	0.000	0.000	0.000
178	A	224	ILE	0	-0.010	-0.004	6.241	0.040	0.040	0.000	0.000	0.000	0.000
179	A	225	VAL	0	-0.050	-0.031	10.349	-0.103	-0.103	0.000	0.000	0.000	0.000
180	A	226	ILE	0	-0.013	0.007	8.593	-0.066	-0.066	0.000	0.000	0.000	0.000
181	A	227	ASP	-1	-0.865	-0.915	10.132	0.114	0.114	0.000	0.000	0.000	0.000
182	A	228	PRO	0	0.064	-0.009	7.614	0.009	0.009	0.000	0.000	0.000	0.000
183	A	229	ASN	0	0.006	0.006	7.668	-0.175	-0.175	0.000	0.000	0.000	0.000
184	A	230	GLU	-1	-0.766	-0.854	10.266	0.005	0.005	0.000	0.000	0.000	0.000
185	A	231	ARG	1	0.849	0.920	1.985	-3.312	-3.710	2.251	-0.478	-1.374	0.004
186	A	232	LYS	1	0.956	0.979	6.097	0.804	0.804	0.000	0.000	0.000	0.000
187	A	233	ALA	0	0.034	0.016	7.112	-0.150	-0.150	0.000	0.000	0.000	0.000
188	A	234	ARG	1	0.767	0.868	8.347	-0.151	-0.151	0.000	0.000	0.000	0.000
189	A	235	ILE	0	0.042	0.016	2.361	-0.436	-0.132	0.909	-0.194	-1.020	-0.001
190	A	236	GLU	-1	-0.908	-0.957	6.603	-0.814	-0.814	0.000	0.000	0.000	0.000
191	A	237	SER	0	-0.040	-0.013	9.097	0.133	0.133	0.000	0.000	0.000	0.000
192	A	238	ALA	0	-0.030	-0.016	7.842	0.078	0.078	0.000	0.000	0.000	0.000
193	A	239	LEU	0	0.061	0.035	4.940	0.112	0.112	0.000	0.000	0.000	0.000
194	A	240	LYS	1	0.985	0.985	9.036	0.468	0.468	0.000	0.000	0.000	0.000
195	A	241	ALA	0	-0.023	-0.005	12.277	0.034	0.034	0.000	0.000	0.000	0.000
196	A	242	LEU	0	-0.003	-0.016	9.633	0.035	0.035	0.000	0.000	0.000	0.000
197	A	243	ILE	0	0.026	0.019	13.618	0.011	0.011	0.000	0.000	0.000	0.000
198	A	244	PRO	0	-0.020	-0.006	16.272	0.010	0.010	0.000	0.000	0.000	0.000
199	A	245	MET	0	-0.108	-0.029	14.478	0.016	0.016	0.000	0.000	0.000	0.000
200	A	246	LEU	0	0.005	-0.015	15.399	0.012	0.012	0.000	0.000	0.000	0.000
201	A	247	SER	0	-0.049	0.001	19.023	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	248	GLY	0	0.038	0.017	21.785	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	249	TYR	0	-0.058	-0.020	24.159	0.002	0.002	0.000	0.000	0.000	0.000
204	A	260	VAL	0	-0.088	-0.076	27.893	0.002	0.002	0.000	0.000	0.000	0.000
205	A	261	PHE	0	0.018	0.025	21.351	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	262	LYS	1	0.945	0.999	25.331	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	263	VAL	0	0.039	0.010	19.279	0.008	0.008	0.000	0.000	0.000	0.000
208	A	264	GLU	-1	-0.891	-0.944	22.623	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	265	GLU	-1	-0.797	-0.863	21.355	0.017	0.017	0.000	0.000	0.000	0.000
210	A	266	LEU	0	-0.050	-0.033	14.899	0.019	0.019	0.000	0.000	0.000	0.000
211	A	267	VAL	0	0.049	0.036	14.265	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	268	ALA	0	0.005	-0.006	10.408	0.046	0.046	0.000	0.000	0.000	0.000
213	A	269	ILE	0	-0.040	-0.025	9.118	-0.108	-0.108	0.000	0.000	0.000	0.000
214	A	270	ALA	0	0.081	0.001	4.659	0.154	0.209	-0.001	-0.004	-0.050	0.000
215	A	271	SER	0	-0.561	-0.463	2.126	1.063	-0.263	5.401	-1.745	-2.331	0.010
216	A	272	GLU	-1	-0.738	-0.785	1.911	-16.709	-12.045	5.230	-4.550	-5.343	-0.054
217	A	273	GLY	0	0.006	-0.006	3.886	0.628	0.852	-0.002	0.015	-0.237	0.000
218	A	274	PRO	0	-0.013	-0.013	6.447	-0.056	-0.056	0.000	0.000	0.000	0.000
219	A	275	ILE	0	0.014	0.016	6.766	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	276	PRO	0	-0.014	0.026	9.574	0.020	0.020	0.000	0.000	0.000	0.000
221	A	277	ALA	0	-0.018	-0.048	11.844	0.058	0.058	0.000	0.000	0.000	0.000
222	A	278	LEU	0	0.000	0.001	12.728	-0.021	-0.021	0.000	0.000	0.000	0.000
223	A	279	VAL	0	0.014	0.008	15.570	0.003	0.003	0.000	0.000	0.000	0.000
224	A	280	HIS	0	-0.033	-0.014	18.803	0.004	0.004	0.000	0.000	0.000	0.000
225	A	281	GLY	0	0.079	0.044	20.052	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	282	PHE	0	-0.042	-0.031	21.642	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	283	TYR	0	-0.006	0.008	23.275	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	284	GLU	-1	-0.902	-0.957	25.303	0.030	0.030	0.000	0.000	0.000	0.000
229	A	285	ASP	-1	-0.807	-0.916	25.399	0.033	0.033	0.000	0.000	0.000	0.000
230	A	286	TYR	0	-0.183	-0.116	19.268	0.005	0.005	0.000	0.000	0.000	0.000
231	A	287	ILE	0	-0.007	-0.001	20.792	0.006	0.006	0.000	0.000	0.000	0.000
232	A	288	GLU	-1	-0.843	-0.921	21.138	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	289	ALA	0	0.015	-0.001	21.792	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	290	ASN	0	-0.004	-0.008	16.907	0.016	0.016	0.000	0.000	0.000	0.000
235	A	291	ARG	1	0.868	0.940	17.514	0.029	0.029	0.000	0.000	0.000	0.000
236	A	292	SER	0	-0.015	-0.009	19.144	-0.015	-0.015	0.000	0.000	0.000	0.000
237	A	293	ILE	0	-0.022	-0.008	15.312	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	294	ILE	0	0.003	0.006	13.561	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	295	LYS	1	0.945	0.976	15.731	0.024	0.024	0.000	0.000	0.000	0.000
240	A	296	ASN	0	0.027	0.003	18.285	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	297	ALA	0	-0.046	-0.007	13.568	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	298	ARG	1	0.887	0.924	12.118	0.219	0.219	0.000	0.000	0.000	0.000
243	A	299	ALA	0	-0.036	-0.001	15.319	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	300	LEU	0	-0.059	-0.037	16.739	0.002	0.002	0.000	0.000	0.000	0.000
245	A	301	GLY	0	0.004	0.016	15.443	0.017	0.017	0.000	0.000	0.000	0.000
246	A	302	PHE	0	-0.092	-0.038	10.427	-0.050	-0.050	0.000	0.000	0.000	0.000
247	A	303	ASN	0	0.020	0.009	7.922	0.231	0.231	0.000	0.000	0.000	0.000
248	A	304	ILE	0	-0.003	-0.013	7.737	-0.134	-0.134	0.000	0.000	0.000	0.000
249	A	305	GLU	-1	-0.795	-0.874	7.229	-0.929	-0.929	0.000	0.000	0.000	0.000
250	A	306	VAL	0	-0.011	-0.014	8.994	0.250	0.250	0.000	0.000	0.000	0.000
251	A	307	PHE	0	0.010	0.006	8.304	-0.043	-0.043	0.000	0.000	0.000	0.000
252	A	308	THR	0	-0.041	-0.019	13.405	0.047	0.047	0.000	0.000	0.000	0.000
253	A	309	TYR	0	-0.019	-0.002	16.700	-0.024	-0.024	0.000	0.000	0.000	0.000
254	A	310	ASN	0	-0.031	-0.043	19.086	0.005	0.005	0.000	0.000	0.000	0.000
255	A	311	VAL	0	0.007	0.003	19.188	0.006	0.006	0.000	0.000	0.000	0.000
256	A	312	ASP	-1	-0.864	-0.949	21.345	-0.055	-0.055	0.000	0.000	0.000	0.000
257	A	313	LEU	0	-0.023	0.022	16.585	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	314	GLY	0	0.019	-0.014	21.137	0.002	0.002	0.000	0.000	0.000	0.000
259	A	315	GLU	-1	-0.832	-0.900	22.504	-0.072	-0.072	0.000	0.000	0.000	0.000
260	A	316	ASP	-1	-0.997	-1.022	21.927	-0.097	-0.097	0.000	0.000	0.000	0.000
261	A	317	ILE	0	-0.168	-0.056	16.395	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	318	GLU	-1	-0.869	-0.921	15.157	-0.348	-0.348	0.000	0.000	0.000	0.000
263	A	319	ALA	0	-0.007	-0.024	15.029	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	320	THR	0	0.047	0.020	13.758	-0.017	-0.017	0.000	0.000	0.000	0.000
265	A	321	LYS	1	0.925	0.974	15.596	0.104	0.104	0.000	0.000	0.000	0.000
266	A	322	VAL	0	-0.010	0.014	14.441	-0.020	-0.020	0.000	0.000	0.000	0.000
267	A	323	SER	0	-0.020	-0.037	17.831	0.020	0.020	0.000	0.000	0.000	0.000
268	A	324	SER	0	0.007	-0.007	18.689	0.007	0.007	0.000	0.000	0.000	0.000
269	A	325	VAL	0	0.032	0.022	15.276	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	326	GLU	-1	-0.857	-0.941	14.806	-0.072	-0.072	0.000	0.000	0.000	0.000
271	A	327	GLU	-1	-0.833	-0.898	14.952	-0.211	-0.211	0.000	0.000	0.000	0.000
272	A	328	LEU	0	0.029	0.013	10.480	-0.040	-0.040	0.000	0.000	0.000	0.000
273	A	329	VAL	0	-0.034	-0.024	10.636	-0.016	-0.016	0.000	0.000	0.000	0.000
274	A	330	ALA	0	-0.041	-0.022	10.238	-0.102	-0.102	0.000	0.000	0.000	0.000
275	A	331	ASN	0	0.007	-0.007	10.423	-0.173	-0.173	0.000	0.000	0.000	0.000
276	A	332	LEU	0	-0.020	-0.002	5.928	-0.114	-0.114	0.000	0.000	0.000	0.000
277	A	333	VAL	0	-0.097	-0.054	6.034	-0.517	-0.517	0.000	0.000	0.000	0.000
278	A	334	LYS	1	0.814	0.928	4.622	1.051	1.125	-0.001	0.000	-0.072	0.000
279	A	335	MET	0	-0.037	-0.017	3.641	-0.430	-0.023	0.007	-0.048	-0.366	0.000

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