FMO DATABASE

FMODB ID: MVRJZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6002427.90443
FMO2-HF: Nuclear repulsion	5859534.541852
FMO2-HF: Total energy	-142893.362578
FMO2-MP2: Total energy	-143312.326769

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.
-16.326	-7.07	11.905	-6.077	-15.083	-0.036

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 : 0.016 / q_NPA : 0.019

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	0.041	0.026	2.849	-2.719	-0.186	0.116	-1.200	-1.449	0.000
4	A	4	SER	0	0.009	0.013	4.754	0.488	0.543	-0.001	-0.009	-0.045	0.000
5	A	5	TRP	0	0.072	0.011	7.721	-0.150	-0.150	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.896	0.940	10.165	0.482	0.482	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.005	0.019	6.323	-0.113	-0.113	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.025	0.022	6.340	0.060	0.060	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.050	-0.032	8.415	0.133	0.133	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.046	0.022	11.089	0.088	0.088	0.000	0.000	0.000	0.000
11	A	11	TRP	0	-0.055	-0.028	7.895	0.068	0.068	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.883	0.933	9.909	0.574	0.574	0.000	0.000	0.000	0.000
13	A	13	MET	0	-0.020	-0.018	12.132	0.072	0.072	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.001	0.021	11.044	0.119	0.119	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.873	0.942	10.973	0.269	0.269	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.028	-0.019	14.155	0.065	0.065	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.013	-0.001	17.250	0.020	0.020	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.061	-0.011	18.145	0.015	0.015	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.835	-0.920	17.418	-0.212	-0.212	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.009	0.003	16.296	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.820	0.901	19.408	0.184	0.184	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.024	0.010	21.139	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.012	-0.002	23.705	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.001	0.028	22.921	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.028	0.015	25.351	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.021	-0.011	26.583	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.016	-0.040	27.153	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.879	-0.935	23.310	-0.079	-0.079	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.034	-0.015	22.468	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.032	-0.015	22.489	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.023	0.013	23.181	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.855	0.939	16.005	0.153	0.153	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.032	-0.020	18.308	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.041	0.025	18.593	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.054	0.021	21.390	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.024	-0.014	23.744	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.024	0.014	26.296	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.018	0.000	28.664	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.056	-0.017	32.081	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.005	-0.007	33.800	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	TRP	0	0.027	0.005	33.785	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.051	0.023	34.377	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.005	-0.006	30.215	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.015	0.012	29.798	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.816	-0.909	29.852	-0.072	-0.072	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.012	0.003	29.975	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.007	-0.011	25.830	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.021	0.020	25.689	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.014	0.019	26.996	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.018	-0.020	26.252	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.718	0.858	19.910	0.164	0.164	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.001	0.011	24.177	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.001	-0.017	26.088	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.045	-0.022	27.380	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.050	-0.004	29.897	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.797	-0.895	31.261	-0.065	-0.065	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.845	0.904	32.833	0.079	0.079	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.899	-0.953	33.844	-0.058	-0.058	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.065	-0.037	31.697	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.040	0.021	30.915	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.012	-0.016	33.303	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.827	0.910	34.874	0.064	0.064	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.709	-0.833	30.891	-0.064	-0.064	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.070	-0.029	34.340	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.060	-0.028	36.200	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.894	-0.931	36.070	-0.043	-0.043	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.049	-0.023	36.971	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.019	0.008	32.193	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.058	-0.037	28.905	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	MET	0	-0.008	0.010	31.658	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.896	0.958	32.347	0.049	0.049	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.072	0.021	32.303	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	TRP	0	-0.002	0.007	32.532	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.067	0.031	28.149	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	MET	0	0.081	0.037	23.837	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.817	0.899	24.126	0.093	0.093	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.014	0.012	28.857	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.055	-0.032	29.353	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.007	0.001	31.199	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.044	-0.035	26.289	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.003	0.001	29.018	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.009	-0.019	26.266	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.996	1.001	25.305	0.047	0.047	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.020	0.016	28.700	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.056	0.028	28.017	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.943	-0.971	23.946	-0.043	-0.043	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.014	-0.004	26.226	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.024	0.015	28.603	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.044	-0.001	24.367	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.029	0.005	20.684	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.045	-0.018	25.981	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.013	-0.009	28.061	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.002	-0.004	22.454	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.064	-0.001	27.034	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.003	0.010	29.271	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.011	-0.010	27.339	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.095	-0.052	28.090	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.034	0.023	30.546	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.016	-0.021	33.318	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	TRP	0	-0.012	-0.021	34.584	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.024	0.019	36.490	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.942	0.986	33.170	0.036	0.036	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.070	0.017	39.101	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.056	-0.036	38.488	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	TRP	0	0.049	0.050	38.280	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.025	0.016	41.055	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.897	0.943	42.705	0.022	0.022	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.036	-0.007	42.859	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.013	-0.006	43.372	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.010	-0.011	45.384	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.017	0.003	45.446	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.004	-0.012	45.493	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.061	0.006	42.328	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.981	1.005	43.966	0.008	0.008	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.110	0.038	46.776	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.011	0.005	40.864	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.845	-0.910	42.298	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.908	-0.957	44.323	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.015	-0.010	45.342	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.049	-0.033	40.966	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.942	-0.969	43.594	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.861	-0.932	46.014	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.058	-0.038	43.995	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.003	-0.002	43.488	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.026	0.022	44.939	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.094	-0.050	48.471	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.055	-0.036	43.865	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.909	-0.945	45.684	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.051	0.025	45.739	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.082	-0.033	47.135	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.004	0.015	45.564	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.020	-0.006	47.067	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.001	0.000	46.962	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	ARG	1	1.006	0.999	46.029	0.031	0.031	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.900	-0.951	47.911	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.805	-0.890	51.252	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.029	0.020	45.999	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.009	-0.012	49.170	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.018	-0.026	51.378	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.933	0.970	52.427	0.017	0.017	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.011	0.010	48.285	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.012	0.002	52.905	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.005	0.005	55.691	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.806	-0.862	54.683	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.969	0.953	56.859	0.008	0.008	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.775	0.866	51.518	0.010	0.010	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.014	-0.013	50.046	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.018	0.032	54.166	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.045	-0.016	56.428	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.056	-0.025	49.115	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.824	-0.905	52.609	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.921	-0.968	53.336	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.921	0.960	49.779	0.020	0.020	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.003	0.006	47.959	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.830	0.921	48.248	0.020	0.020	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.027	-0.007	48.755	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.033	0.019	45.506	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	TRP	0	0.027	0.012	43.923	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.002	-0.006	41.395	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.049	-0.034	39.712	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.035	0.004	40.036	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.004	0.025	38.348	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.858	0.940	34.747	0.048	0.048	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.029	0.012	36.120	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.022	0.016	37.203	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.028	-0.006	35.318	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	TRP	0	-0.067	-0.043	31.896	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.828	0.895	33.376	0.016	0.016	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.011	0.023	35.844	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.023	-0.010	36.331	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.041	-0.028	38.713	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	CYS	0	-0.079	-0.020	36.670	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	HIS	0	-0.014	-0.020	37.698	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.050	0.038	39.464	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.038	0.016	41.526	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.005	0.013	41.360	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.869	0.933	44.522	0.027	0.027	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.004	-0.008	48.312	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ASN	0	0.018	-0.003	46.537	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.907	0.962	46.146	0.027	0.027	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.035	0.020	41.098	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.072	-0.058	43.639	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.024	-0.021	40.861	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	THR	0	0.036	-0.005	41.523	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.041	0.043	41.386	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.002	-0.013	36.451	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.018	0.005	38.586	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.019	0.006	39.888	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.029	-0.016	38.670	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.031	-0.005	36.091	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.053	0.042	37.750	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.039	-0.029	37.643	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.906	-0.939	33.661	-0.024	-0.024	0.000	0.000	0.000	0.000
194	A	194	TRP	0	-0.063	-0.042	33.074	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.015	0.011	32.514	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.928	0.947	33.544	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.003	0.007	31.330	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.002	0.023	27.586	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.821	-0.906	29.854	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.001	-0.019	27.226	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.862	-0.943	24.767	0.018	0.018	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.913	-0.953	23.714	0.026	0.026	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.021	0.000	23.890	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.004	-0.008	20.903	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.078	0.037	18.057	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	THR	0	0.015	0.013	17.688	0.009	0.009	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.036	-0.011	19.067	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.020	-0.011	14.266	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.994	0.991	14.160	-0.081	-0.081	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.004	0.010	14.522	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.024	-0.039	14.654	-0.032	-0.032	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.022	-0.020	10.282	-0.050	-0.050	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.051	0.034	10.871	-0.021	-0.021	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.019	0.003	12.583	-0.050	-0.050	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.070	-0.079	13.361	-0.060	-0.060	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.002	0.039	9.597	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.046	0.007	5.497	-0.089	-0.089	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.029	-0.013	8.259	-0.115	-0.115	0.000	0.000	0.000	0.000
219	A	219	THR	0	0.065	0.038	10.978	0.035	0.035	0.000	0.000	0.000	0.000
220	A	220	ILE	0	0.069	0.025	12.990	0.022	0.022	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.988	-0.990	15.964	-0.122	-0.122	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.045	-0.032	15.186	0.004	0.004	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.069	0.043	16.178	0.007	0.007	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.703	-0.863	17.809	-0.049	-0.049	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.865	0.959	18.403	0.183	0.183	0.000	0.000	0.000	0.000
226	A	226	TRP	0	-0.014	0.002	19.879	0.009	0.009	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.025	0.024	21.791	0.006	0.006	0.000	0.000	0.000	0.000
228	A	228	SER	0	0.029	-0.013	23.556	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.069	-0.006	25.226	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.103	-0.056	21.426	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.032	-0.035	24.893	0.006	0.006	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.051	-0.026	23.992	0.009	0.009	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.012	-0.006	25.458	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	LYS	1	1.044	0.999	22.759	0.052	0.052	0.000	0.000	0.000	0.000
235	A	235	PRO	0	-0.005	-0.011	21.971	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.873	0.951	22.710	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.013	0.008	19.467	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.941	0.973	17.977	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.896	0.966	17.972	-0.023	-0.023	0.000	0.000	0.000	0.000
240	A	240	TRP	0	0.004	0.001	19.214	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	PHE	0	0.029	0.000	12.921	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.033	-0.012	14.440	0.013	0.013	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.886	-0.963	15.956	0.072	0.072	0.000	0.000	0.000	0.000
244	A	244	MET	0	-0.040	-0.009	13.659	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.021	0.024	13.616	0.023	0.023	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.944	-0.963	10.213	0.235	0.235	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.878	-0.931	10.311	0.244	0.244	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.139	-0.055	8.866	0.093	0.093	0.000	0.000	0.000	0.000
249	A	249	THR	0	0.034	-0.003	2.476	-1.133	-0.421	1.217	-0.404	-1.524	-0.002
250	A	250	GLU	-1	-0.986	-0.993	4.689	-0.087	0.220	-0.001	-0.045	-0.261	0.000
251	A	251	VAL	0	-0.005	-0.024	2.128	-7.511	-5.763	6.153	-2.546	-5.355	-0.018
252	A	252	ASP	-1	-0.918	-0.967	3.314	0.442	0.912	0.014	0.221	-0.704	0.000
253	A	253	VAL	0	-0.001	-0.017	5.651	-0.298	-0.298	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.889	-0.954	7.445	-0.403	-0.403	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.007	0.015	9.560	0.167	0.167	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.766	0.869	10.210	0.550	0.550	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.946	0.986	6.654	-0.099	-0.099	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.035	-0.020	7.001	0.242	0.242	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.033	0.019	6.561	-0.229	-0.229	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.002	-0.009	3.549	-0.670	-0.175	0.329	-0.187	-0.637	0.001
261	A	261	LEU	0	0.027	0.023	6.808	0.075	0.075	0.000	0.000	0.000	0.000
262	A	262	THR	0	0.044	-0.006	6.109	0.362	0.362	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.945	-0.969	7.066	0.213	0.213	0.000	0.000	0.000	0.000
264	A	264	HIS	0	-0.042	-0.029	6.904	-0.171	-0.171	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.009	0.012	2.909	-1.170	-1.213	2.298	-0.648	-1.608	0.000
266	A	266	GLU	-1	-0.903	-0.967	2.667	-5.146	-3.767	0.667	-0.720	-1.326	-0.015
267	A	267	GLU	-1	-0.855	-0.913	5.306	-0.871	-0.845	-0.001	-0.002	-0.023	0.000
268	A	268	LEU	0	-0.027	-0.003	2.546	-0.731	0.041	0.747	-0.245	-1.274	0.000
269	A	269	ALA	0	-0.001	-0.005	2.543	-0.549	0.147	0.362	-0.268	-0.790	-0.002
270	A	270	ALA	0	-0.001	0.006	4.174	0.575	0.681	0.005	-0.024	-0.087	0.000
271	A	271	THR	0	-0.071	-0.034	6.859	0.399	0.399	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.004	-0.002	8.816	-0.117	-0.117	0.000	0.000	0.000	0.000
273	A	273	PRO	0	-0.013	-0.022	11.585	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	274	CYS	0	-0.044	-0.002	12.492	0.104	0.104	0.000	0.000	0.000	0.000
275	A	275	THR	0	-0.027	-0.012	14.695	0.038	0.038	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.040	0.032	18.414	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.054	-0.038	21.378	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.867	0.939	21.555	0.195	0.195	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.031	-0.014	23.686	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.018	0.003	21.240	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.090	0.031	25.888	0.007	0.007	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.008	0.006	27.424	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	283	PHE	0	-0.035	-0.039	27.428	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.704	-0.828	22.383	-0.170	-0.170	0.000	0.000	0.000	0.000
285	A	285	GLN	0	0.025	-0.004	20.750	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	286	TYR	0	-0.056	-0.029	15.511	-0.019	-0.019	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.026	-0.020	18.345	-0.019	-0.019	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.060	-0.040	20.368	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.008	0.027	18.086	0.011	0.011	0.000	0.000	0.000	0.000
290	A	290	PRO	0	0.018	0.017	15.046	0.012	0.012	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.025	0.022	17.001	0.009	0.009	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.031	-0.008	20.088	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.884	0.927	21.921	0.123	0.123	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.794	-0.858	15.390	-0.347	-0.347	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.861	-0.941	18.865	-0.190	-0.190	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.058	-0.009	13.675	0.005	0.005	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.041	-0.018	15.849	-0.018	-0.018	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.043	-0.026	17.969	0.016	0.016	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.040	0.034	21.651	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	PRO	0	0.033	0.015	23.063	0.012	0.012	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.897	-0.962	25.653	-0.140	-0.140	0.000	0.000	0.000	0.000
302	A	302	HIS	0	-0.001	-0.009	26.385	0.014	0.014	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.962	0.978	25.443	0.126	0.126	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.046	-0.023	27.654	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.006	0.004	30.288	0.007	0.007	0.000	0.000	0.000	0.000
306	A	306	VAL	0	0.021	0.016	25.900	0.002	0.002	0.000	0.000	0.000	0.000
307	A	307	SER	0	-0.067	-0.030	27.785	0.005	0.005	0.000	0.000	0.000	0.000
308	A	308	ARG	1	0.972	0.988	29.751	0.095	0.095	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.006	-0.009	33.544	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.016	-0.017	36.202	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	GLY	0	-0.001	0.006	32.382	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	TRP	0	0.010	0.013	32.021	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	313	ILE	0	-0.020	-0.006	26.504	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	314	SER	0	-0.013	-0.013	29.810	0.004	0.004	0.000	0.000	0.000	0.000
315	A	315	PRO	0	0.003	0.013	28.373	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	316	VAL	0	-0.014	-0.003	23.750	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.011	-0.011	25.787	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	VAL	0	-0.020	-0.001	19.338	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.953	0.969	21.593	0.238	0.238	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.873	-0.945	17.489	-0.315	-0.315	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.018	-0.011	15.824	-0.048	-0.048	0.000	0.000	0.000	0.000
322	A	322	ARG	1	0.943	0.990	16.873	0.289	0.289	0.000	0.000	0.000	0.000
323	A	323	VAL	0	-0.016	-0.004	18.993	0.017	0.017	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.024	-0.011	22.401	0.002	0.002	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.066	0.031	25.061	0.013	0.013	0.000	0.000	0.000	0.000
326	A	326	VAL	0	-0.034	0.004	27.426	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	327	TRP	0	-0.030	-0.030	28.281	0.007	0.007	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.922	-0.961	32.502	-0.081	-0.081	0.000	0.000	0.000	0.000
329	A	329	ILE	0	-0.039	-0.011	35.393	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	VAL	0	-0.007	-0.008	37.949	0.003	0.003	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.910	-0.955	41.357	-0.058	-0.058	0.000	0.000	0.000	0.000
332	A	332	GLN	0	-0.029	-0.021	41.314	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.863	-0.925	40.243	-0.070	-0.070	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.036	-0.012	32.530	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	VAL	0	-0.003	-0.008	36.627	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	336	VAL	0	-0.003	-0.017	31.080	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	337	THR	0	-0.006	-0.007	32.828	0.007	0.007	0.000	0.000	0.000	0.000
338	A	338	PRO	0	-0.035	-0.018	30.042	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	339	PHE	0	0.012	-0.001	25.503	0.009	0.009	0.000	0.000	0.000	0.000
340	A	340	PRO	0	0.002	-0.014	30.397	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.894	-0.924	27.283	-0.150	-0.150	0.000	0.000	0.000	0.000
342	A	342	THR	0	-0.062	-0.031	26.628	-0.014	-0.014	0.000	0.000	0.000	0.000
343	A	343	GLU	-1	-0.961	-0.976	25.280	-0.180	-0.180	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.967	0.965	28.111	0.103	0.103	0.000	0.000	0.000	0.000
345	A	345	LEU	0	0.028	0.021	27.200	-0.008	-0.008	0.000	0.000	0.000	0.000
346	A	346	PRO	0	0.003	-0.005	27.586	0.011	0.011	0.000	0.000	0.000	0.000
347	A	347	VAL	0	0.086	0.038	30.643	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.995	0.993	32.614	0.099	0.099	0.000	0.000	0.000	0.000
349	A	349	ALA	0	-0.019	-0.001	27.378	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	VAL	0	0.029	0.011	29.217	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	351	GLU	-1	-0.912	-0.962	30.690	-0.094	-0.094	0.000	0.000	0.000	0.000
352	A	352	LYS	1	0.902	0.960	29.333	0.131	0.131	0.000	0.000	0.000	0.000
353	A	353	GLU	-1	-0.775	-0.890	26.122	-0.167	-0.167	0.000	0.000	0.000	0.000
354	A	354	ALA	0	0.032	0.017	29.507	0.004	0.004	0.000	0.000	0.000	0.000
355	A	355	ALA	0	-0.019	-0.005	32.945	0.006	0.006	0.000	0.000	0.000	0.000
356	A	356	HIS	0	-0.064	-0.025	26.815	0.008	0.008	0.000	0.000	0.000	0.000
357	A	357	VAL	0	0.048	0.009	30.039	0.004	0.004	0.000	0.000	0.000	0.000
358	A	358	ALA	0	-0.013	0.008	32.051	0.006	0.006	0.000	0.000	0.000	0.000
359	A	359	ARG	1	0.961	0.984	33.372	0.083	0.083	0.000	0.000	0.000	0.000
360	A	360	ALA	0	0.011	0.003	31.120	0.004	0.004	0.000	0.000	0.000	0.000
361	A	361	SER	0	-0.042	-0.032	33.190	0.002	0.002	0.000	0.000	0.000	0.000
362	A	362	GLY	0	-0.061	-0.013	36.180	0.004	0.004	0.000	0.000	0.000	0.000
363	A	363	VAL	0	-0.007	0.007	38.439	0.004	0.004	0.000	0.000	0.000	0.000
364	A	364	SER	0	-0.065	-0.029	39.037	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	365	ARG	1	0.961	0.948	39.274	0.065	0.065	0.000	0.000	0.000	0.000
366	A	366	LEU	0	0.029	0.029	35.441	0.002	0.002	0.000	0.000	0.000	0.000
367	A	367	PRO	0	-0.023	0.002	37.669	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	368	VAL	0	0.046	0.028	34.807	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	369	ARG	1	0.904	0.960	37.569	0.077	0.077	0.000	0.000	0.000	0.000
370	A	370	ILE	0	-0.024	-0.009	33.210	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	371	VAL	0	-0.005	0.002	36.050	0.005	0.005	0.000	0.000	0.000	0.000

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