FMO DATABASE

FMODB ID: 9GR52

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	OptAll
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	-3769960.366537
FMO2-HF: Nuclear repulsion	3662615.199692
FMO2-HF: Total energy	-107345.166845
FMO2-MP2: Total energy	-107664.484216

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.
-33.21	-26.305	18.584	-10.122	-15.367	-0.054

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 : -0.007 / 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	A	3	VAL	0	0.068	0.059	3.912	-1.598	0.469	-0.018	-1.047	-1.001	0.001
4	A	4	ARG	1	0.731	0.858	6.259	-0.872	-0.872	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.026	0.004	9.952	0.025	0.025	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.029	-0.031	13.039	-0.032	-0.032	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.081	0.040	16.708	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.706	0.836	19.708	-0.155	-0.155	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.008	-0.004	22.488	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.985	1.010	25.021	-0.152	-0.152	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.043	-0.005	27.512	0.016	0.016	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.047	-0.001	30.548	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.047	0.037	33.632	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	HIS	1	0.875	0.924	32.765	-0.163	-0.163	0.000	0.000	0.000	0.000
15	A	29	ILE	0	0.053	0.027	27.652	0.004	0.004	0.000	0.000	0.000	0.000
16	A	30	THR	0	-0.041	-0.032	28.449	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	31	LYS	1	0.936	0.970	29.453	-0.163	-0.163	0.000	0.000	0.000	0.000
18	A	32	THR	0	-0.059	-0.026	30.236	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	33	LYS	1	0.845	0.908	32.664	-0.109	-0.109	0.000	0.000	0.000	0.000
20	A	34	VAL	0	0.014	0.007	28.927	0.004	0.004	0.000	0.000	0.000	0.000
21	A	35	THR	0	0.015	0.015	32.255	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	36	VAL	0	-0.039	-0.018	29.081	0.004	0.004	0.000	0.000	0.000	0.000
23	A	37	ARG	1	0.927	0.962	28.974	-0.111	-0.111	0.000	0.000	0.000	0.000
24	A	38	THR	0	-0.071	-0.027	30.372	0.008	0.008	0.000	0.000	0.000	0.000
25	A	39	GLU	-1	-0.906	-0.961	29.939	0.046	0.046	0.000	0.000	0.000	0.000
26	A	40	ASN	0	-0.006	-0.010	34.044	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	41	GLY	0	0.017	0.024	37.358	0.000	0.000	0.000	0.000	0.000	0.000
28	A	42	TRP	0	-0.040	-0.035	33.010	0.003	0.003	0.000	0.000	0.000	0.000
29	A	43	THR	0	0.031	0.016	36.624	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	44	VAL	0	-0.055	-0.023	35.272	0.006	0.006	0.000	0.000	0.000	0.000
31	A	45	VAL	0	0.052	0.029	35.125	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	46	GLU	-1	-0.856	-0.920	35.064	0.112	0.112	0.000	0.000	0.000	0.000
33	A	47	VAL	0	0.015	0.017	31.754	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	48	PRO	0	-0.014	-0.013	33.286	0.005	0.005	0.000	0.000	0.000	0.000
35	A	49	ALA	0	0.029	0.015	28.267	0.003	0.003	0.000	0.000	0.000	0.000
36	A	50	ILE	0	0.006	-0.002	25.636	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	51	THR	0	0.009	0.021	24.403	0.022	0.022	0.000	0.000	0.000	0.000
38	A	52	GLY	0	0.094	0.043	20.436	0.008	0.008	0.000	0.000	0.000	0.000
39	A	53	ASN	0	-0.057	-0.049	19.851	0.068	0.068	0.000	0.000	0.000	0.000
40	A	54	MET	0	0.005	0.021	21.400	0.008	0.008	0.000	0.000	0.000	0.000
41	A	55	LEU	0	0.044	0.027	17.820	0.013	0.013	0.000	0.000	0.000	0.000
42	A	56	LYS	1	0.810	0.896	16.239	-0.572	-0.572	0.000	0.000	0.000	0.000
43	A	57	HIS	0	0.021	0.013	17.657	0.061	0.061	0.000	0.000	0.000	0.000
44	A	58	TRP	0	0.060	0.019	19.926	0.015	0.015	0.000	0.000	0.000	0.000
45	A	59	HIS	0	0.043	0.027	10.916	-0.102	-0.102	0.000	0.000	0.000	0.000
46	A	60	PHE	0	-0.032	-0.022	15.815	0.051	0.051	0.000	0.000	0.000	0.000
47	A	61	VAL	0	0.011	-0.004	17.337	0.009	0.009	0.000	0.000	0.000	0.000
48	A	62	GLY	0	0.032	0.011	17.093	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	63	PHE	0	-0.047	-0.027	11.490	0.006	0.006	0.000	0.000	0.000	0.000
50	A	64	VAL	0	0.010	0.002	15.117	0.010	0.010	0.000	0.000	0.000	0.000
51	A	65	ASP	-1	-0.781	-0.867	18.329	0.389	0.389	0.000	0.000	0.000	0.000
52	A	66	TYR	0	-0.010	-0.007	15.107	-0.040	-0.040	0.000	0.000	0.000	0.000
53	A	67	PHE	0	0.017	0.011	12.926	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	68	LYS	1	0.810	0.910	16.336	-0.448	-0.448	0.000	0.000	0.000	0.000
55	A	69	THR	0	-0.073	-0.029	18.296	-0.049	-0.049	0.000	0.000	0.000	0.000
56	A	70	THR	0	-0.038	-0.017	13.938	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	71	PRO	0	0.014	-0.012	15.540	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	72	TYR	0	-0.018	-0.023	13.127	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	73	GLY	0	0.025	0.032	16.820	0.029	0.029	0.000	0.000	0.000	0.000
60	A	74	VAL	0	-0.020	-0.015	18.786	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	75	ASN	0	-0.023	-0.026	15.895	-0.093	-0.093	0.000	0.000	0.000	0.000
62	A	76	LEU	0	0.008	0.010	17.512	0.089	0.089	0.000	0.000	0.000	0.000
63	A	77	THR	0	-0.041	-0.053	20.331	-0.068	-0.068	0.000	0.000	0.000	0.000
64	A	78	GLU	-1	-0.797	-0.880	23.120	0.273	0.273	0.000	0.000	0.000	0.000
65	A	79	ARG	1	0.761	0.828	25.139	-0.282	-0.282	0.000	0.000	0.000	0.000
66	A	80	ALA	0	0.018	0.011	20.677	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	81	LEU	0	-0.005	0.009	22.798	0.009	0.009	0.000	0.000	0.000	0.000
68	A	82	ARG	1	0.794	0.873	24.503	-0.270	-0.270	0.000	0.000	0.000	0.000
69	A	83	TYR	0	-0.058	-0.062	21.925	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	84	ASN	0	0.028	0.035	24.331	0.005	0.005	0.000	0.000	0.000	0.000
71	A	85	GLY	0	0.059	0.015	22.875	0.021	0.021	0.000	0.000	0.000	0.000
72	A	86	THR	0	-0.064	-0.044	23.694	0.002	0.002	0.000	0.000	0.000	0.000
73	A	87	ARG	1	0.785	0.909	18.919	-0.559	-0.559	0.000	0.000	0.000	0.000
74	A	88	PHE	0	0.046	0.000	22.230	0.029	0.029	0.000	0.000	0.000	0.000
75	A	89	GLY	0	0.033	0.017	26.210	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	90	GLN	0	-0.007	-0.016	29.748	0.005	0.005	0.000	0.000	0.000	0.000
77	A	91	GLY	0	0.042	0.021	30.932	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	92	GLU	-1	-0.790	-0.839	29.305	0.240	0.240	0.000	0.000	0.000	0.000
79	A	93	THR	0	0.031	-0.006	29.446	0.001	0.001	0.000	0.000	0.000	0.000
80	A	94	THR	0	-0.038	-0.021	28.366	0.002	0.002	0.000	0.000	0.000	0.000
81	A	95	ALA	0	0.016	0.010	25.289	0.003	0.003	0.000	0.000	0.000	0.000
82	A	96	THR	0	-0.011	0.012	27.005	0.001	0.001	0.000	0.000	0.000	0.000
83	A	97	LYS	1	0.838	0.927	20.497	-0.371	-0.371	0.000	0.000	0.000	0.000
84	A	98	ALA	0	0.011	0.000	23.395	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	99	ASN	0	-0.013	-0.014	23.943	0.002	0.002	0.000	0.000	0.000	0.000
86	A	100	GLY	0	0.011	0.019	26.748	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	101	ALA	0	-0.002	-0.001	26.913	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	102	THR	0	-0.019	-0.014	27.918	0.013	0.013	0.000	0.000	0.000	0.000
89	A	103	VAL	0	0.024	0.019	22.631	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	104	GLN	0	0.038	0.006	26.000	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	105	LEU	0	-0.015	0.000	23.993	0.023	0.023	0.000	0.000	0.000	0.000
92	A	106	ASN	0	0.064	0.023	25.373	0.002	0.002	0.000	0.000	0.000	0.000
93	A	107	ASP	-1	-0.794	-0.870	21.187	0.316	0.316	0.000	0.000	0.000	0.000
94	A	108	GLU	-1	-0.742	-0.848	15.321	0.582	0.582	0.000	0.000	0.000	0.000
95	A	109	ALA	0	0.011	0.009	16.857	0.068	0.068	0.000	0.000	0.000	0.000
96	A	110	THR	0	-0.025	-0.048	17.582	0.042	0.042	0.000	0.000	0.000	0.000
97	A	111	ILE	0	-0.050	-0.010	19.016	0.017	0.017	0.000	0.000	0.000	0.000
98	A	112	ILE	0	-0.009	-0.003	12.923	0.022	0.022	0.000	0.000	0.000	0.000
99	A	113	LYS	1	0.869	0.942	15.326	-0.275	-0.275	0.000	0.000	0.000	0.000
100	A	114	GLU	-1	-0.804	-0.884	16.433	0.378	0.378	0.000	0.000	0.000	0.000
101	A	115	LEU	0	-0.033	-0.014	18.120	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	116	ALA	0	0.081	0.033	13.947	0.057	0.057	0.000	0.000	0.000	0.000
103	A	117	ASP	-1	-0.751	-0.855	14.143	0.674	0.674	0.000	0.000	0.000	0.000
104	A	118	ALA	0	-0.008	-0.014	16.377	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	119	ASP	-1	-0.834	-0.888	11.193	1.587	1.587	0.000	0.000	0.000	0.000
106	A	120	VAL	0	0.041	0.033	9.699	0.050	0.050	0.000	0.000	0.000	0.000
107	A	121	HIS	0	0.016	0.010	11.752	-0.094	-0.094	0.000	0.000	0.000	0.000
108	A	122	GLY	0	0.024	0.032	14.773	-0.094	-0.094	0.000	0.000	0.000	0.000
109	A	123	PHE	0	-0.017	-0.019	16.371	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	124	LEU	0	-0.021	-0.018	19.907	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	125	ALA	0	0.047	0.026	22.985	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	126	PRO	0	0.006	0.008	25.594	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	127	LYS	1	0.888	0.950	27.899	-0.180	-0.180	0.000	0.000	0.000	0.000
114	A	128	THR	0	-0.009	-0.019	26.101	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	129	GLY	0	0.013	0.019	26.802	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	130	ARG	1	0.810	0.901	22.085	-0.227	-0.227	0.000	0.000	0.000	0.000
117	A	131	ARG	1	0.944	0.953	19.946	-0.297	-0.297	0.000	0.000	0.000	0.000
118	A	132	ARG	1	0.733	0.866	10.607	-1.084	-1.084	0.000	0.000	0.000	0.000
119	A	133	VAL	0	-0.012	-0.006	14.337	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	134	SER	0	-0.014	-0.028	13.512	0.091	0.091	0.000	0.000	0.000	0.000
121	A	135	LEU	0	0.005	0.005	7.709	-0.081	-0.081	0.000	0.000	0.000	0.000
122	A	136	VAL	0	-0.004	0.025	9.848	0.007	0.007	0.000	0.000	0.000	0.000
123	A	137	LYS	1	0.837	0.915	11.192	-0.707	-0.707	0.000	0.000	0.000	0.000
124	A	138	ALA	0	0.028	0.013	13.901	0.046	0.046	0.000	0.000	0.000	0.000
125	A	139	SER	0	-0.003	0.001	16.710	-0.050	-0.050	0.000	0.000	0.000	0.000
126	A	140	PHE	0	-0.023	-0.023	19.585	0.015	0.015	0.000	0.000	0.000	0.000
127	A	141	ILE	0	0.010	0.020	22.167	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	142	LEU	0	-0.001	-0.010	24.266	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	143	PRO	0	-0.003	0.001	27.056	0.007	0.007	0.000	0.000	0.000	0.000
130	A	144	THR	0	0.013	-0.005	26.542	0.003	0.003	0.000	0.000	0.000	0.000
131	A	145	GLU	-1	-0.783	-0.874	28.602	0.076	0.076	0.000	0.000	0.000	0.000
132	A	146	ASP	-1	-0.712	-0.850	29.240	0.107	0.107	0.000	0.000	0.000	0.000
133	A	147	PHE	0	-0.046	-0.002	31.509	0.002	0.002	0.000	0.000	0.000	0.000
134	A	148	ILE	0	-0.034	-0.029	31.993	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	149	LYS	1	0.758	0.861	33.289	-0.071	-0.071	0.000	0.000	0.000	0.000
136	A	150	GLU	-1	-0.877	-0.925	35.428	0.085	0.085	0.000	0.000	0.000	0.000
137	A	151	VAL	0	-0.103	-0.042	37.255	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	152	GLU	-1	-1.027	-1.015	39.015	0.060	0.060	0.000	0.000	0.000	0.000
139	A	185	PHE	0	0.089	0.029	40.118	0.000	0.000	0.000	0.000	0.000	0.000
140	A	186	SER	0	0.003	-0.006	38.845	0.004	0.004	0.000	0.000	0.000	0.000
141	A	187	ARG	1	0.853	0.913	38.528	-0.072	-0.072	0.000	0.000	0.000	0.000
142	A	188	GLU	-1	-0.794	-0.884	37.984	0.089	0.089	0.000	0.000	0.000	0.000
143	A	189	TYR	0	0.069	0.023	33.819	0.009	0.009	0.000	0.000	0.000	0.000
144	A	190	ALA	0	-0.076	-0.019	33.974	0.012	0.012	0.000	0.000	0.000	0.000
145	A	191	THR	0	-0.066	-0.023	33.803	0.006	0.006	0.000	0.000	0.000	0.000
146	A	192	GLY	0	0.058	0.015	32.507	0.008	0.008	0.000	0.000	0.000	0.000
147	A	193	LEU	0	-0.039	-0.015	27.226	0.011	0.011	0.000	0.000	0.000	0.000
148	A	194	TYR	0	-0.046	-0.039	26.378	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	195	GLY	0	0.088	0.056	23.528	0.011	0.011	0.000	0.000	0.000	0.000
150	A	196	PHE	0	-0.060	-0.051	16.572	0.007	0.007	0.000	0.000	0.000	0.000
151	A	197	SER	0	0.039	0.015	16.370	0.008	0.008	0.000	0.000	0.000	0.000
152	A	198	ILE	0	-0.014	-0.016	12.196	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	199	VAL	0	-0.011	-0.001	9.365	0.018	0.018	0.000	0.000	0.000	0.000
154	A	200	LEU	0	0.030	0.014	6.847	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	201	ASP	-1	-0.764	-0.864	5.686	0.546	0.546	0.000	0.000	0.000	0.000
156	A	202	LEU	0	-0.002	-0.020	3.015	-0.624	-0.005	0.064	-0.127	-0.556	0.000
157	A	203	GLY	0	0.061	0.041	2.586	0.442	2.025	0.956	-1.252	-1.287	0.004
158	A	204	LEU	0	-0.040	-0.011	3.014	0.414	-0.296	0.081	0.970	-0.341	0.000
159	A	205	VAL	0	0.001	0.004	6.088	-0.641	-0.641	0.000	0.000	0.000	0.000
160	A	206	GLY	0	0.037	0.006	7.797	0.230	0.230	0.000	0.000	0.000	0.000
161	A	207	ILE	0	-0.038	0.007	7.721	-0.229	-0.229	0.000	0.000	0.000	0.000
162	A	208	PRO	0	-0.048	-0.004	11.234	0.037	0.037	0.000	0.000	0.000	0.000
163	A	209	GLN	0	0.009	-0.035	11.415	-0.138	-0.138	0.000	0.000	0.000	0.000
164	A	210	GLY	0	-0.028	-0.010	14.122	-0.071	-0.071	0.000	0.000	0.000	0.000
165	A	211	LEU	0	-0.044	-0.017	16.110	-0.053	-0.053	0.000	0.000	0.000	0.000
166	A	212	PRO	0	0.070	0.041	12.073	0.035	0.035	0.000	0.000	0.000	0.000
167	A	213	VAL	0	-0.004	-0.008	12.715	0.023	0.023	0.000	0.000	0.000	0.000
168	A	214	LYS	1	0.860	0.918	15.336	-0.209	-0.209	0.000	0.000	0.000	0.000
169	A	215	PHE	0	0.004	-0.013	17.886	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	216	GLU	-1	-0.959	-0.950	20.600	0.009	0.009	0.000	0.000	0.000	0.000
171	A	217	GLU	-1	-0.900	-0.951	21.665	-0.090	-0.090	0.000	0.000	0.000	0.000
172	A	218	ASN	0	-0.017	-0.019	23.919	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	219	GLN	0	0.003	-0.003	19.320	-0.023	-0.023	0.000	0.000	0.000	0.000
174	A	220	PRO	0	-0.011	0.005	16.314	0.033	0.033	0.000	0.000	0.000	0.000
175	A	221	ARG	1	0.968	0.974	14.263	-0.039	-0.039	0.000	0.000	0.000	0.000
176	A	222	PRO	0	0.037	0.024	9.619	0.062	0.062	0.000	0.000	0.000	0.000
177	A	223	ASN	0	-0.031	-0.008	11.944	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	224	ILE	0	-0.007	-0.012	7.503	0.130	0.130	0.000	0.000	0.000	0.000
179	A	225	VAL	0	-0.058	-0.025	11.375	-0.166	-0.166	0.000	0.000	0.000	0.000
180	A	226	ILE	0	-0.015	-0.003	9.205	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	227	ASP	-1	-0.719	-0.829	11.133	0.381	0.381	0.000	0.000	0.000	0.000
182	A	228	PRO	0	0.012	0.001	7.618	0.216	0.216	0.000	0.000	0.000	0.000
183	A	229	ASN	0	-0.032	-0.030	7.273	0.051	0.051	0.000	0.000	0.000	0.000
184	A	230	GLU	-1	-0.739	-0.848	9.795	0.851	0.851	0.000	0.000	0.000	0.000
185	A	231	ARG	1	0.792	0.877	3.798	-5.364	-4.690	0.129	-0.250	-0.554	0.002
186	A	232	LYS	1	0.914	0.942	5.665	0.536	0.536	0.000	0.000	0.000	0.000
187	A	233	ALA	0	0.036	0.025	6.576	0.221	0.221	0.000	0.000	0.000	0.000
188	A	234	ARG	1	0.715	0.823	9.090	-1.091	-1.091	0.000	0.000	0.000	0.000
189	A	235	ILE	0	0.030	0.007	2.969	-1.119	-0.618	1.428	-0.366	-1.563	0.002
190	A	236	GLU	-1	-0.787	-0.883	6.879	0.409	0.409	0.000	0.000	0.000	0.000
191	A	237	SER	0	-0.054	-0.028	9.228	-0.197	-0.197	0.000	0.000	0.000	0.000
192	A	238	ALA	0	-0.035	-0.026	7.777	-0.180	-0.180	0.000	0.000	0.000	0.000
193	A	239	LEU	0	0.010	0.011	5.213	-0.133	-0.133	0.000	0.000	0.000	0.000
194	A	240	LYS	1	0.922	0.944	8.954	-0.943	-0.943	0.000	0.000	0.000	0.000
195	A	241	ALA	0	-0.022	-0.010	12.443	-0.140	-0.140	0.000	0.000	0.000	0.000
196	A	242	LEU	0	0.016	-0.008	10.018	-0.101	-0.101	0.000	0.000	0.000	0.000
197	A	243	ILE	0	0.035	0.031	13.841	-0.085	-0.085	0.000	0.000	0.000	0.000
198	A	244	PRO	0	-0.014	0.005	16.461	-0.053	-0.053	0.000	0.000	0.000	0.000
199	A	245	MET	0	-0.104	-0.020	14.176	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	246	LEU	0	0.011	-0.007	15.901	-0.040	-0.040	0.000	0.000	0.000	0.000
201	A	247	SER	0	-0.040	-0.015	19.392	-0.055	-0.055	0.000	0.000	0.000	0.000
202	A	248	GLY	0	0.013	-0.005	22.045	-0.032	-0.032	0.000	0.000	0.000	0.000
203	A	249	TYR	0	-0.057	-0.018	24.406	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	260	VAL	0	-0.060	-0.048	27.604	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	261	PHE	0	0.027	0.022	21.341	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	262	LYS	1	0.848	0.941	26.099	-0.181	-0.181	0.000	0.000	0.000	0.000
207	A	263	VAL	0	0.055	0.021	19.939	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	264	GLU	-1	-0.832	-0.890	23.361	0.173	0.173	0.000	0.000	0.000	0.000
209	A	265	GLU	-1	-0.761	-0.863	22.086	0.150	0.150	0.000	0.000	0.000	0.000
210	A	266	LEU	0	-0.045	-0.027	15.262	0.040	0.040	0.000	0.000	0.000	0.000
211	A	267	VAL	0	0.057	0.040	14.811	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	268	ALA	0	-0.014	-0.015	10.876	0.066	0.066	0.000	0.000	0.000	0.000
213	A	269	ILE	0	0.004	0.005	9.130	-0.144	-0.144	0.000	0.000	0.000	0.000
214	A	270	ALA	0	0.023	0.015	5.166	0.312	0.312	0.000	0.000	0.000	0.000
215	A	271	SER	0	-0.065	-0.039	1.778	5.827	2.725	7.957	-2.553	-2.303	0.011
216	A	272	GLU	-1	-0.775	-0.888	2.166	-28.282	-23.975	7.934	-5.355	-6.885	-0.073
217	A	273	GLY	0	0.013	-0.011	3.639	-0.001	0.282	0.002	0.006	-0.291	0.000
218	A	274	PRO	0	-0.047	-0.032	5.690	0.260	0.260	0.000	0.000	0.000	0.000
219	A	275	ILE	0	0.026	0.036	7.296	0.175	0.175	0.000	0.000	0.000	0.000
220	A	276	PRO	0	0.042	0.041	9.664	0.058	0.058	0.000	0.000	0.000	0.000
221	A	277	ALA	0	-0.023	-0.026	11.913	0.076	0.076	0.000	0.000	0.000	0.000
222	A	278	LEU	0	0.019	0.005	12.591	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	279	VAL	0	-0.003	0.005	15.791	0.016	0.016	0.000	0.000	0.000	0.000
224	A	280	HIS	0	-0.008	-0.001	19.195	0.022	0.022	0.000	0.000	0.000	0.000
225	A	281	GLY	0	0.084	0.049	20.307	-0.027	-0.027	0.000	0.000	0.000	0.000
226	A	282	PHE	0	-0.052	-0.039	21.972	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	283	TYR	0	0.029	0.023	23.645	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	284	GLU	-1	-0.799	-0.894	25.638	0.077	0.077	0.000	0.000	0.000	0.000
229	A	285	ASP	-1	-0.882	-0.941	26.033	0.040	0.040	0.000	0.000	0.000	0.000
230	A	286	TYR	0	-0.128	-0.089	19.462	0.003	0.003	0.000	0.000	0.000	0.000
231	A	287	ILE	0	0.031	0.020	21.121	0.003	0.003	0.000	0.000	0.000	0.000
232	A	288	GLU	-1	-0.785	-0.890	21.422	-0.018	-0.018	0.000	0.000	0.000	0.000
233	A	289	ALA	0	0.018	0.025	22.057	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	290	ASN	0	-0.033	-0.039	17.113	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	291	ARG	1	0.789	0.897	17.585	0.015	0.015	0.000	0.000	0.000	0.000
236	A	292	SER	0	-0.017	-0.018	19.190	-0.042	-0.042	0.000	0.000	0.000	0.000
237	A	293	ILE	0	-0.045	-0.024	15.605	-0.038	-0.038	0.000	0.000	0.000	0.000
238	A	294	ILE	0	-0.003	0.000	13.584	-0.053	-0.053	0.000	0.000	0.000	0.000
239	A	295	LYS	1	0.970	0.986	15.573	0.051	0.051	0.000	0.000	0.000	0.000
240	A	296	ASN	0	0.007	0.002	18.211	-0.043	-0.043	0.000	0.000	0.000	0.000
241	A	297	ALA	0	-0.019	-0.007	13.587	-0.039	-0.039	0.000	0.000	0.000	0.000
242	A	298	ARG	1	0.773	0.851	12.396	0.261	0.261	0.000	0.000	0.000	0.000
243	A	299	ALA	0	-0.023	-0.003	15.345	-0.045	-0.045	0.000	0.000	0.000	0.000
244	A	300	LEU	0	-0.067	-0.032	16.771	0.002	0.002	0.000	0.000	0.000	0.000
245	A	301	GLY	0	0.006	0.014	15.634	-0.024	-0.024	0.000	0.000	0.000	0.000
246	A	302	PHE	0	-0.080	-0.040	10.480	-0.153	-0.153	0.000	0.000	0.000	0.000
247	A	303	ASN	0	0.008	0.003	7.577	0.353	0.353	0.000	0.000	0.000	0.000
248	A	304	ILE	0	-0.002	0.000	8.132	-0.252	-0.252	0.000	0.000	0.000	0.000
249	A	305	GLU	-1	-0.763	-0.868	7.911	-0.640	-0.640	0.000	0.000	0.000	0.000
250	A	306	VAL	0	-0.003	-0.015	9.386	0.246	0.246	0.000	0.000	0.000	0.000
251	A	307	PHE	0	0.002	0.006	8.771	0.003	0.003	0.000	0.000	0.000	0.000
252	A	308	THR	0	-0.025	-0.014	13.721	0.011	0.011	0.000	0.000	0.000	0.000
253	A	309	TYR	0	-0.029	-0.013	17.188	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	310	ASN	0	-0.038	-0.039	19.720	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	311	VAL	0	0.016	0.022	19.942	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	312	ASP	-1	-0.835	-0.930	21.832	0.020	0.020	0.000	0.000	0.000	0.000
257	A	313	LEU	0	-0.038	-0.019	16.934	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	314	GLY	0	0.085	0.049	21.301	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	315	GLU	-1	-0.909	-0.940	22.806	-0.061	-0.061	0.000	0.000	0.000	0.000
260	A	316	ASP	-1	-0.998	-1.016	22.018	-0.119	-0.119	0.000	0.000	0.000	0.000
261	A	317	ILE	0	-0.088	-0.039	16.745	-0.025	-0.025	0.000	0.000	0.000	0.000
262	A	318	GLU	-1	-0.876	-0.909	14.545	-0.334	-0.334	0.000	0.000	0.000	0.000
263	A	319	ALA	0	0.065	0.024	15.083	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	320	THR	0	-0.024	-0.001	13.997	-0.036	-0.036	0.000	0.000	0.000	0.000
265	A	321	LYS	1	0.851	0.933	16.373	0.019	0.019	0.000	0.000	0.000	0.000
266	A	322	VAL	0	-0.030	-0.013	14.993	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	323	SER	0	-0.043	-0.056	18.423	0.006	0.006	0.000	0.000	0.000	0.000
268	A	324	SER	0	-0.033	-0.052	19.252	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	325	VAL	0	0.034	0.016	15.763	0.034	0.034	0.000	0.000	0.000	0.000
270	A	326	GLU	-1	-0.839	-0.911	15.482	0.462	0.462	0.000	0.000	0.000	0.000
271	A	327	GLU	-1	-0.783	-0.859	15.751	0.222	0.222	0.000	0.000	0.000	0.000
272	A	328	LEU	0	0.020	0.021	11.489	0.005	0.005	0.000	0.000	0.000	0.000
273	A	329	VAL	0	-0.016	-0.009	11.298	0.144	0.144	0.000	0.000	0.000	0.000
274	A	330	ALA	0	-0.034	-0.015	11.124	0.081	0.081	0.000	0.000	0.000	0.000
275	A	331	ASN	0	-0.031	-0.027	11.533	-0.142	-0.142	0.000	0.000	0.000	0.000
276	A	332	LEU	0	-0.015	-0.007	6.366	0.092	0.092	0.000	0.000	0.000	0.000
277	A	333	VAL	0	-0.073	-0.053	6.669	0.145	0.145	0.000	0.000	0.000	0.000
278	A	334	LYS	1	0.796	0.916	5.769	0.119	0.119	0.000	0.000	0.000	0.000
279	A	335	MET	0	-0.010	0.011	3.211	-0.870	-0.187	0.051	-0.148	-0.586	-0.001

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