FMO DATABASE

FMODB ID: 2J48R

Calculation Name: 5UUJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5UUJ

Chain ID: A

ChEMBL ID:

UniProt ID: B4XYC8

Base Structure: X-ray

Registration Date: 2023-06-22

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	371
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6022324.158925
FMO2-HF: Nuclear repulsion	5879429.593204
FMO2-HF: Total energy	-142894.565721
FMO2-MP2: Total energy	-143313.760965

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.
-20.194	-13.463	18.886	-7.548	-18.069	-0.062

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 : -0.011 / 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	ALA	0	0.008	0.013	2.645	-3.456	-0.583	0.679	-1.509	-2.044	-0.005
4	A	4	SER	0	0.012	-0.006	4.363	0.529	0.610	0.000	-0.022	-0.058	0.000
5	A	5	TRP	0	-0.007	-0.029	7.738	-0.066	-0.066	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.852	0.918	10.110	0.431	0.431	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.036	0.043	6.415	0.076	0.076	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.023	0.018	6.373	0.066	0.066	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.049	-0.016	8.463	0.130	0.130	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.037	0.020	10.814	0.075	0.075	0.000	0.000	0.000	0.000
11	A	11	TRP	0	-0.064	-0.021	7.797	0.099	0.099	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.874	0.939	9.858	0.354	0.354	0.000	0.000	0.000	0.000
13	A	13	MET	0	-0.038	-0.030	12.410	0.048	0.048	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.001	0.000	10.851	0.091	0.091	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.785	0.886	10.754	0.065	0.065	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.027	-0.018	14.106	0.038	0.038	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.011	-0.007	17.336	0.011	0.011	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.053	-0.007	18.118	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.787	-0.887	17.601	-0.166	-0.166	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.007	0.008	16.220	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.735	0.833	19.116	0.151	0.151	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.018	0.007	21.093	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.001	-0.016	23.684	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.007	0.026	23.184	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.010	-0.026	25.507	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.003	-0.027	26.746	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.027	-0.041	27.269	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.858	-0.889	23.351	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.028	-0.016	22.601	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.039	-0.019	22.765	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.046	0.029	23.505	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.826	0.917	16.339	0.072	0.072	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.017	-0.004	18.486	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.043	0.007	19.493	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.062	0.025	21.829	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.028	-0.019	23.964	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.034	0.035	26.441	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.016	-0.009	28.634	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.072	-0.033	31.991	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.019	0.003	33.717	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	TRP	0	0.031	0.007	33.915	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.038	0.018	34.285	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.004	0.006	30.245	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.013	0.009	29.606	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.762	-0.873	29.801	-0.047	-0.047	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.019	-0.004	30.193	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.012	-0.019	25.922	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.014	0.024	25.602	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.026	0.029	26.907	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.046	-0.039	25.984	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.743	0.835	20.090	0.101	0.101	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.013	0.006	24.049	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.001	-0.015	25.861	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.032	-0.020	27.285	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.049	0.002	29.525	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.776	-0.878	31.258	-0.042	-0.042	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.809	0.907	32.673	0.054	0.054	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.866	-0.928	33.686	-0.039	-0.039	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.053	-0.029	31.539	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.028	0.010	30.682	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.053	-0.051	33.194	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.811	0.885	34.774	0.042	0.042	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.674	-0.817	30.874	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.060	-0.026	34.351	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.054	-0.025	36.402	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.865	-0.914	36.252	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.064	-0.025	37.179	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.019	-0.019	32.576	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.047	-0.026	29.317	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	MET	0	0.005	0.008	32.095	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.883	0.955	32.553	0.027	0.027	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.038	0.008	32.842	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	TRP	0	0.007	0.003	32.792	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.068	0.024	28.587	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	MET	0	0.084	0.040	24.062	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.782	0.885	24.326	0.046	0.046	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.004	0.026	28.799	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.060	-0.041	29.559	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.006	0.012	31.397	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.026	-0.022	26.470	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.014	0.012	29.352	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.007	-0.014	26.421	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.960	0.977	26.548	0.009	0.009	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.026	0.002	29.326	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.017	0.020	28.330	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.902	-0.936	24.961	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.017	-0.007	26.389	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.040	0.020	28.468	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.047	0.007	24.589	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.074	0.029	21.319	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.060	-0.019	25.946	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.049	0.003	28.268	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.015	-0.009	22.008	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.057	-0.001	26.644	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.005	0.018	28.887	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.004	-0.009	26.874	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.098	-0.062	27.692	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.009	0.011	30.118	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.080	-0.043	33.325	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	TRP	0	0.059	0.009	34.301	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.009	0.010	36.134	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.953	0.993	32.409	0.012	0.012	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.068	0.013	38.666	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.059	-0.026	38.346	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	TRP	0	0.046	0.042	38.532	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.025	0.016	40.850	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.941	0.971	43.479	0.008	0.008	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.012	-0.003	42.524	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.009	-0.017	43.175	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.013	-0.012	45.135	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.031	-0.005	45.092	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.001	-0.025	45.048	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.017	-0.013	41.951	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.827	0.894	43.525	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.106	0.061	46.184	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.002	0.001	40.513	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.838	-0.884	41.948	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.837	-0.909	44.031	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.020	-0.010	45.193	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.046	-0.040	40.778	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.830	-0.893	43.518	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.845	-0.905	46.160	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.034	-0.030	43.981	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.025	0.010	43.484	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.023	0.017	44.975	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.110	-0.061	48.609	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.043	-0.026	44.035	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.876	-0.938	45.627	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.041	0.027	45.927	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.079	-0.029	47.376	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.030	0.023	45.711	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.022	0.000	47.332	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.020	-0.047	47.157	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.871	0.911	46.269	0.017	0.017	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.760	-0.853	48.106	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.762	-0.796	51.528	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.026	0.019	45.572	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.021	0.001	49.002	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.006	-0.025	51.270	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.913	0.958	52.327	0.006	0.006	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.002	0.019	48.152	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.013	-0.006	52.831	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.002	0.007	55.641	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.822	-0.875	55.035	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.964	0.959	56.835	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.778	0.857	51.378	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.002	-0.028	49.731	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.007	0.020	53.950	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.040	-0.017	55.890	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.048	-0.014	48.899	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.789	-0.876	52.597	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.853	-0.909	53.120	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.899	0.956	47.910	0.009	0.009	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.021	-0.001	48.076	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.753	0.836	48.496	0.010	0.010	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.051	-0.040	49.163	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.021	0.012	45.945	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	TRP	0	0.006	0.001	43.819	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.008	0.001	41.556	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.047	-0.033	39.711	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.022	-0.001	39.950	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.005	0.018	38.194	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.858	0.933	35.248	0.024	0.024	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.028	0.008	35.986	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.013	0.009	36.982	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.024	-0.001	35.236	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	TRP	0	-0.055	-0.041	31.731	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.796	0.868	33.232	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.018	0.022	35.381	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.010	-0.008	36.000	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.053	-0.023	38.460	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	CYS	0	-0.077	-0.021	36.902	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	HIS	0	0.000	-0.014	37.950	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.054	0.045	39.802	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.028	0.004	42.037	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.047	-0.019	42.336	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.833	0.899	44.638	0.014	0.014	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.018	0.009	48.108	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ASN	0	0.017	-0.010	46.650	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.912	0.971	46.309	0.016	0.016	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.043	0.025	40.831	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.053	-0.045	43.729	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.026	-0.012	41.145	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	THR	0	0.034	0.001	41.849	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.036	0.045	41.063	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.005	-0.007	36.547	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.007	-0.004	38.713	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.033	-0.009	39.844	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.028	-0.019	39.134	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.035	-0.008	36.326	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.029	0.025	37.942	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.032	-0.022	37.687	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.875	-0.932	32.789	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	TRP	0	-0.044	-0.025	33.123	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.013	0.006	32.474	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.913	0.944	33.501	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.006	0.010	31.026	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.001	0.022	27.588	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.844	-0.922	29.571	0.015	0.015	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.015	-0.014	26.882	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.789	-0.879	24.153	0.034	0.034	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.868	-0.919	23.352	0.036	0.036	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.023	-0.013	23.600	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.005	-0.006	20.695	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.059	0.029	17.761	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	THR	0	0.007	0.009	17.689	0.013	0.013	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.023	-0.014	18.978	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.039	-0.018	14.085	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.820	0.888	13.662	-0.164	-0.164	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.006	0.008	14.577	0.009	0.009	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.003	-0.033	14.698	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.029	-0.028	10.290	-0.029	-0.029	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.046	0.030	11.181	0.034	0.034	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.002	0.001	12.997	-0.040	-0.040	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.062	-0.053	13.589	-0.055	-0.055	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.000	0.028	9.778	-0.034	-0.034	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.042	0.003	5.615	-0.087	-0.087	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.046	-0.012	8.401	-0.133	-0.133	0.000	0.000	0.000	0.000
219	A	219	THR	0	0.053	0.028	10.818	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	ILE	0	0.040	0.018	13.081	0.019	0.019	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.832	-0.906	15.768	-0.090	-0.090	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.020	-0.017	15.107	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.059	0.040	15.914	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.729	-0.860	17.693	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.755	0.879	17.254	0.118	0.118	0.000	0.000	0.000	0.000
226	A	226	TRP	0	-0.008	0.004	19.981	0.007	0.007	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.020	0.020	21.711	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	SER	0	0.023	-0.025	23.473	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.043	-0.016	25.345	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.062	-0.026	21.277	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	SER	0	0.005	0.012	24.927	0.004	0.004	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.028	-0.018	23.898	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.015	0.009	25.518	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.865	0.899	21.869	0.019	0.019	0.000	0.000	0.000	0.000
235	A	235	PRO	0	-0.005	-0.008	21.539	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.860	0.936	22.427	-0.020	-0.020	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.008	0.012	19.354	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.940	0.966	17.387	-0.033	-0.033	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.792	0.882	17.877	-0.042	-0.042	0.000	0.000	0.000	0.000
240	A	240	TRP	0	-0.004	-0.025	19.281	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	PHE	0	0.031	-0.002	12.799	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.030	-0.004	14.391	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.839	-0.919	15.983	0.067	0.067	0.000	0.000	0.000	0.000
244	A	244	MET	0	-0.036	-0.004	13.277	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.022	0.019	13.499	0.019	0.019	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.909	-0.948	10.123	0.139	0.139	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.826	-0.886	10.172	0.222	0.222	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.115	-0.042	8.614	0.132	0.132	0.000	0.000	0.000	0.000
249	A	249	THR	0	0.040	-0.002	2.374	-1.365	-0.767	1.670	-0.511	-1.755	-0.002
250	A	250	GLU	-1	-0.864	-0.917	3.815	0.685	1.220	0.000	-0.147	-0.388	0.000
251	A	251	VAL	0	0.022	-0.010	2.058	-10.639	-11.194	12.122	-4.399	-7.168	-0.039
252	A	252	ASP	-1	-0.844	-0.911	3.140	1.078	1.132	0.029	0.713	-0.797	0.000
253	A	253	VAL	0	0.007	-0.007	5.523	-0.465	-0.465	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.844	-0.931	7.413	-0.378	-0.378	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.018	0.024	9.449	0.145	0.145	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.762	0.851	10.097	0.414	0.414	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.825	0.909	6.059	-0.657	-0.657	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.044	-0.025	6.885	0.199	0.199	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.026	0.014	6.378	-0.267	-0.267	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.014	-0.004	3.829	-0.480	-0.014	0.135	-0.150	-0.451	0.001
261	A	261	LEU	0	0.038	0.029	7.020	-0.135	-0.135	0.000	0.000	0.000	0.000
262	A	262	THR	0	0.026	-0.005	6.181	0.474	0.474	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.863	-0.923	7.091	0.404	0.404	0.000	0.000	0.000	0.000
264	A	264	HIS	0	-0.014	-0.013	7.292	-0.256	-0.256	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.024	0.022	2.923	-0.723	-0.948	2.684	-0.750	-1.709	0.001
266	A	266	GLU	-1	-0.883	-0.955	2.727	-4.742	-3.870	0.556	-0.092	-1.336	-0.014
267	A	267	GLU	-1	-0.803	-0.869	5.334	-0.674	-0.651	-0.001	-0.003	-0.019	0.000
268	A	268	LEU	0	-0.020	0.002	2.830	-0.999	-0.022	0.281	-0.206	-1.053	0.000
269	A	269	ALA	0	-0.010	-0.013	2.538	-1.325	-0.396	0.708	-0.476	-1.160	-0.004
270	A	270	ALA	0	-0.008	-0.003	3.660	0.612	0.715	0.023	0.004	-0.131	0.000
271	A	271	THR	0	-0.077	-0.039	6.438	0.405	0.405	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.021	0.010	8.173	-0.162	-0.162	0.000	0.000	0.000	0.000
273	A	273	PRO	0	-0.023	-0.033	10.760	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	CYS	0	-0.040	0.003	12.033	0.099	0.099	0.000	0.000	0.000	0.000
275	A	275	THR	0	-0.023	-0.017	14.436	0.022	0.022	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.024	0.027	18.185	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.040	-0.034	21.426	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.783	0.876	20.959	0.143	0.143	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.015	-0.005	23.396	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.002	0.008	20.999	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.090	0.035	25.686	0.004	0.004	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.010	0.005	27.328	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	283	PHE	0	-0.052	-0.056	27.378	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.721	-0.806	22.394	-0.110	-0.110	0.000	0.000	0.000	0.000
285	A	285	GLN	0	0.028	-0.002	20.999	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	286	TYR	0	-0.036	-0.021	15.340	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.036	-0.019	18.428	-0.014	-0.014	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.068	-0.043	20.936	0.002	0.002	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.016	0.025	18.454	0.007	0.007	0.000	0.000	0.000	0.000
290	A	290	PRO	0	0.022	0.022	15.304	0.010	0.010	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.067	0.056	17.211	0.006	0.006	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.050	0.013	20.253	-0.012	-0.012	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.879	0.930	21.444	0.089	0.089	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.762	-0.844	15.048	-0.245	-0.245	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.878	-0.946	18.515	-0.145	-0.145	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.021	0.001	13.458	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.019	0.003	15.600	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.023	-0.020	17.724	0.009	0.009	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.021	0.023	21.471	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	PRO	0	0.028	0.015	22.858	0.010	0.010	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.899	-0.964	25.419	-0.105	-0.105	0.000	0.000	0.000	0.000
302	A	302	HIS	0	0.001	-0.012	26.169	0.012	0.012	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.869	0.935	25.464	0.089	0.089	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.013	-0.004	27.469	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.004	-0.001	29.882	0.006	0.006	0.000	0.000	0.000	0.000
306	A	306	VAL	0	0.017	0.020	25.972	0.003	0.003	0.000	0.000	0.000	0.000
307	A	307	SER	0	-0.054	-0.014	27.783	0.005	0.005	0.000	0.000	0.000	0.000
308	A	308	ARG	1	0.926	0.953	29.820	0.069	0.069	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.039	0.008	33.569	0.001	0.001	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.012	-0.016	36.136	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.006	0.015	32.606	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	TRP	0	-0.009	-0.003	31.757	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	ILE	0	-0.035	-0.016	26.465	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	314	SER	0	0.028	0.007	29.783	0.003	0.003	0.000	0.000	0.000	0.000
315	A	315	PRO	0	-0.008	0.008	28.457	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	316	VAL	0	-0.011	-0.007	23.782	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.010	-0.006	25.601	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	VAL	0	-0.005	0.002	19.292	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.839	0.897	21.431	0.216	0.216	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.832	-0.918	17.470	-0.270	-0.270	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.039	0.009	15.557	-0.047	-0.047	0.000	0.000	0.000	0.000
322	A	322	ARG	1	0.896	0.959	16.590	0.239	0.239	0.000	0.000	0.000	0.000
323	A	323	VAL	0	-0.022	-0.016	18.710	0.013	0.013	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.020	-0.011	22.218	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.072	0.036	24.867	0.009	0.009	0.000	0.000	0.000	0.000
326	A	326	VAL	0	-0.037	-0.002	27.322	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	327	TRP	0	-0.043	-0.033	28.076	0.004	0.004	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.920	-0.958	32.417	-0.058	-0.058	0.000	0.000	0.000	0.000
329	A	329	ILE	0	-0.027	-0.014	34.991	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	330	VAL	0	-0.010	-0.007	37.945	0.003	0.003	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.904	-0.956	41.445	-0.043	-0.043	0.000	0.000	0.000	0.000
332	A	332	GLN	0	-0.020	-0.012	41.180	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.811	-0.879	40.157	-0.057	-0.057	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.023	-0.007	32.421	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	VAL	0	-0.007	0.001	36.475	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	336	VAL	0	-0.002	-0.022	31.127	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	337	THR	0	0.003	0.000	32.556	0.005	0.005	0.000	0.000	0.000	0.000
338	A	338	PRO	0	-0.023	-0.015	29.614	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	339	PHE	0	0.014	0.004	24.951	0.008	0.008	0.000	0.000	0.000	0.000
340	A	340	PRO	0	-0.002	-0.015	30.031	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.872	-0.911	26.514	-0.123	-0.123	0.000	0.000	0.000	0.000
342	A	342	THR	0	-0.092	-0.051	26.686	-0.011	-0.011	0.000	0.000	0.000	0.000
343	A	343	GLU	-1	-0.837	-0.910	23.918	-0.176	-0.176	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.938	0.950	27.622	0.089	0.089	0.000	0.000	0.000	0.000
345	A	345	LEU	0	0.061	0.037	27.003	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	346	PRO	0	0.010	-0.002	27.054	0.010	0.010	0.000	0.000	0.000	0.000
347	A	347	VAL	0	0.048	0.031	30.106	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	348	LYS	1	1.009	1.003	32.350	0.082	0.082	0.000	0.000	0.000	0.000
349	A	349	ALA	0	-0.038	-0.008	26.957	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	VAL	0	0.027	0.013	28.984	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	351	GLU	-1	-0.886	-0.957	30.517	-0.078	-0.078	0.000	0.000	0.000	0.000
352	A	352	LYS	1	0.921	0.967	28.634	0.112	0.112	0.000	0.000	0.000	0.000
353	A	353	GLU	-1	-0.723	-0.834	25.888	-0.127	-0.127	0.000	0.000	0.000	0.000
354	A	354	ALA	0	0.026	0.011	29.457	0.004	0.004	0.000	0.000	0.000	0.000
355	A	355	ALA	0	-0.015	-0.005	32.977	0.005	0.005	0.000	0.000	0.000	0.000
356	A	356	HIS	0	-0.026	0.002	27.582	0.002	0.002	0.000	0.000	0.000	0.000
357	A	357	VAL	0	0.029	0.004	30.019	0.004	0.004	0.000	0.000	0.000	0.000
358	A	358	ALA	0	-0.019	0.010	32.094	0.005	0.005	0.000	0.000	0.000	0.000
359	A	359	ARG	1	0.940	0.970	33.409	0.060	0.060	0.000	0.000	0.000	0.000
360	A	360	ALA	0	0.001	-0.006	30.952	0.004	0.004	0.000	0.000	0.000	0.000
361	A	361	SER	0	-0.035	-0.033	32.987	0.003	0.003	0.000	0.000	0.000	0.000
362	A	362	GLY	0	-0.035	0.001	35.898	0.004	0.004	0.000	0.000	0.000	0.000
363	A	363	VAL	0	-0.030	-0.007	38.305	0.003	0.003	0.000	0.000	0.000	0.000
364	A	364	SER	0	-0.038	-0.031	38.833	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	365	ARG	1	0.924	0.945	38.927	0.052	0.052	0.000	0.000	0.000	0.000
366	A	366	LEU	0	0.050	0.042	35.349	0.002	0.002	0.000	0.000	0.000	0.000
367	A	367	PRO	0	-0.031	-0.005	37.591	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	368	VAL	0	0.024	0.016	34.455	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	369	ARG	1	0.834	0.896	37.379	0.059	0.059	0.000	0.000	0.000	0.000
370	A	370	ILE	0	-0.011	-0.001	32.559	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	371	VAL	0	-0.015	-0.001	35.450	0.004	0.004	0.000	0.000	0.000	0.000

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