FMO DATABASE

FMODB ID: 94GR2

Calculation Name: 3F84-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3F84

Chain ID: A

ChEMBL ID:

UniProt ID: E3PPC4

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	302
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3259391.91095
FMO2-HF: Nuclear repulsion	3150109.319226
FMO2-HF: Total energy	-109282.591724
FMO2-MP2: Total energy	-109601.776139

3D Structure Molmil

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.
-8.138	-2.671	4.333	-3.152	-6.648	-0.003

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 : -0.009 / q_NPA : -0.003

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	ASP	-1	-0.781	-0.860	3.880	-2.781	-0.266	-0.021	-1.351	-1.143	0.000
4	A	4	LEU	0	-0.043	-0.012	6.521	0.116	0.116	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.014	-0.001	9.877	0.112	0.112	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.005	-0.030	12.472	0.066	0.066	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.031	-0.035	15.269	-0.051	-0.051	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.899	-0.911	17.195	-0.313	-0.313	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.002	0.006	14.026	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.062	-0.051	14.258	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.021	0.007	13.620	-0.061	-0.061	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.005	0.004	13.493	0.061	0.061	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.018	-0.001	16.014	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.059	0.038	18.226	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.027	-0.004	19.223	0.025	0.025	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.005	0.010	22.230	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.853	0.941	24.906	0.091	0.091	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.007	0.012	26.895	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.012	0.005	30.402	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.052	0.028	33.686	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.007	-0.005	36.693	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.034	0.005	39.969	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.010	0.000	43.057	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.000	-0.004	39.528	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.893	0.957	41.107	0.040	0.040	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.021	0.016	36.500	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.036	-0.023	32.463	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.945	-0.962	31.288	-0.104	-0.104	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.076	-0.052	27.999	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.062	0.024	20.734	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.878	0.922	24.250	0.139	0.139	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.019	0.017	19.133	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	MET	0	0.013	0.034	20.103	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.004	-0.008	14.769	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.018	-0.011	12.850	0.050	0.050	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.025	0.005	8.306	-0.101	-0.101	0.000	0.000	0.000	0.000
37	A	37	HIS	0	0.027	0.015	6.599	0.106	0.106	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.007	-0.008	4.246	-1.380	-1.300	-0.001	-0.036	-0.043	0.000
39	A	39	ASN	0	0.026	0.001	3.131	-1.150	0.286	0.143	-0.617	-0.962	-0.005
40	A	40	ASP	-1	-0.844	-0.914	4.846	0.810	0.955	-0.001	-0.005	-0.139	0.000
41	A	41	ALA	0	0.037	0.029	6.665	-0.139	-0.139	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.069	-0.052	9.943	0.128	0.128	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.959	0.993	8.631	-0.799	-0.799	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.862	0.922	11.161	-0.254	-0.254	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.015	0.004	9.538	0.050	0.050	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.049	-0.018	10.505	0.041	0.041	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.020	0.003	11.398	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.954	0.976	13.914	-0.160	-0.160	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.015	0.000	15.496	-0.036	-0.036	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.013	-0.016	15.829	0.032	0.032	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.938	-0.964	17.501	0.036	0.036	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.044	-0.037	21.272	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.022	0.040	22.565	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	GLN	0	0.012	-0.013	24.497	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.020	0.001	27.554	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.000	-0.002	29.825	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.817	-0.918	32.076	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.043	-0.039	32.263	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.050	-0.019	34.539	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.012	-0.002	37.099	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.067	0.020	34.855	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.039	-0.023	35.326	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.068	-0.010	37.206	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.007	-0.015	30.797	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.074	-0.029	32.348	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.008	0.020	29.575	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.006	-0.008	24.402	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.058	-0.025	26.033	0.009	0.009	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.039	0.004	19.710	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.073	-0.018	21.972	0.012	0.012	0.000	0.000	0.000	0.000
71	A	71	TRP	0	0.069	0.002	13.976	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.062	0.041	19.279	0.016	0.016	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.023	-0.006	20.064	0.018	0.018	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.018	0.004	20.396	0.040	0.040	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.014	-0.003	21.600	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.008	0.014	17.376	0.009	0.009	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.042	0.005	20.437	0.009	0.009	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.051	0.028	19.518	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.069	-0.024	19.336	0.031	0.031	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.011	-0.002	15.486	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.844	0.914	16.993	0.072	0.072	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.828	-0.904	15.152	0.106	0.106	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.024	-0.004	14.590	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.856	-0.943	14.583	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.001	-0.010	12.823	-0.045	-0.045	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.005	-0.015	14.171	-0.045	-0.045	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.021	0.000	17.359	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.002	0.011	12.855	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.011	0.033	15.900	-0.051	-0.051	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.021	-0.024	9.957	-0.071	-0.071	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.029	0.001	13.954	0.086	0.086	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.056	-0.013	13.143	-0.079	-0.079	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.045	-0.014	14.921	0.046	0.046	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.025	0.002	16.976	0.034	0.034	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.020	0.000	13.332	0.009	0.009	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.041	-0.014	11.037	-0.057	-0.057	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.030	0.031	8.258	-0.037	-0.037	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.021	0.010	8.290	-0.368	-0.368	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.019	0.000	11.007	0.120	0.120	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.017	-0.006	13.374	0.018	0.018	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.006	-0.010	16.189	-0.038	-0.038	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.010	0.006	16.789	0.078	0.078	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.799	-0.899	18.633	-0.208	-0.208	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.053	-0.027	17.301	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.019	-0.003	20.444	0.013	0.013	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.001	0.000	20.324	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.013	0.002	24.485	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.048	0.020	27.670	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.019	0.012	30.370	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.042	0.014	33.658	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.971	0.987	34.354	0.010	0.010	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.054	-0.014	35.977	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.035	0.008	37.358	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.024	0.008	39.115	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.039	-0.007	41.156	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.028	0.010	40.849	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	PRO	0	-0.013	-0.007	37.709	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.014	0.011	39.699	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.020	-0.007	39.571	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.062	0.046	38.694	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.054	-0.011	34.891	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.020	-0.004	31.998	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.026	-0.028	27.908	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.050	0.023	26.190	0.010	0.010	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.002	0.001	19.673	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.009	0.005	18.328	0.014	0.014	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.047	0.015	16.290	-0.026	-0.026	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.043	-0.019	13.623	0.035	0.035	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.015	-0.001	10.955	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.027	-0.001	9.055	-0.097	-0.097	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.003	-0.006	6.803	0.116	0.116	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.016	0.005	4.212	-0.371	-0.252	-0.001	-0.019	-0.099	0.000
133	A	133	GLY	0	-0.045	-0.033	7.469	0.382	0.382	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.038	-0.012	10.214	-0.035	-0.035	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.886	-0.939	7.515	1.582	1.582	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.065	-0.052	6.737	-0.430	-0.430	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.821	0.918	2.229	-2.114	-0.835	4.218	-1.562	-3.935	0.002
138	A	138	GLN	0	0.021	-0.003	3.888	-2.103	-2.338	-0.003	0.445	-0.207	0.000
139	A	139	VAL	0	-0.015	0.007	5.080	0.039	0.167	-0.001	-0.007	-0.120	0.000
140	A	140	GLU	-1	-0.880	-0.933	7.061	0.075	0.075	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.804	0.895	9.631	0.790	0.790	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.007	-0.005	12.952	0.049	0.049	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.019	-0.006	16.404	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.002	-0.014	19.343	0.028	0.028	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.002	-0.002	22.734	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.002	-0.007	25.425	0.014	0.014	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.029	-0.002	29.029	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.011	-0.031	32.326	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.036	0.012	36.026	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.830	-0.915	39.152	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.053	0.029	42.193	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.000	-0.004	45.103	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.015	0.004	47.907	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.806	-0.884	51.481	-0.027	-0.027	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.047	-0.029	54.188	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.009	0.003	55.243	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.004	-0.028	59.098	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.030	-0.021	60.234	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.816	-0.888	60.167	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.026	-0.008	57.995	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.078	-0.038	58.317	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.014	-0.002	60.277	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.004	-0.005	61.234	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.019	-0.004	63.796	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.047	0.031	65.951	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.044	-0.022	67.457	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.010	0.010	70.708	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.880	0.943	73.412	0.013	0.013	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.012	0.013	75.795	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.014	-0.010	79.081	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.029	0.015	82.363	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.012	0.002	85.439	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.066	0.015	87.753	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.023	-0.005	91.263	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.014	-0.015	87.378	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.862	0.941	89.833	0.008	0.008	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.021	0.020	84.702	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.029	-0.019	81.147	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.930	-0.956	79.231	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.074	-0.049	75.769	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	TYR	0	0.062	0.029	69.182	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.888	0.927	71.263	0.011	0.011	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.007	0.011	66.034	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	MET	0	0.008	0.019	64.737	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.005	-0.026	61.496	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.038	-0.019	56.971	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.035	0.018	53.656	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	HIS	0	-0.013	0.004	51.569	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.026	-0.031	49.336	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.005	-0.012	44.073	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.794	-0.891	44.334	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.005	0.001	46.275	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.057	-0.021	45.345	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.788	0.901	44.243	0.023	0.023	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.802	0.877	49.908	0.010	0.010	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.011	0.008	53.169	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.003	0.003	55.079	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.007	-0.001	57.985	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.876	0.937	61.050	0.017	0.017	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.000	0.002	63.726	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.017	-0.016	64.077	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.859	-0.925	65.546	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.059	-0.040	69.362	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	PRO	0	-0.016	0.012	71.304	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLN	0	0.037	-0.004	73.638	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.044	-0.009	77.023	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.014	-0.022	79.277	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.808	-0.908	81.460	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.065	-0.046	81.214	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.038	-0.013	83.681	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.010	0.011	86.544	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	SER	0	0.053	0.021	83.895	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.046	-0.031	84.023	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.035	-0.011	86.532	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.012	-0.002	80.888	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	MET	0	-0.096	-0.044	81.778	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.032	0.026	78.363	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.009	0.000	73.751	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.057	-0.023	74.237	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.041	0.008	68.252	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.060	-0.025	69.182	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	TRP	0	0.057	0.005	58.841	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.062	0.038	63.903	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.007	0.005	64.868	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	GLN	0	-0.007	0.005	65.065	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.000	-0.010	67.929	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.024	0.019	64.937	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	SER	0	0.001	-0.008	67.608	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.054	0.028	67.022	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.043	-0.010	65.775	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.011	-0.013	61.049	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.854	0.926	63.021	0.011	0.011	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.855	-0.925	56.774	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	234	PHE	0	-0.037	-0.015	58.239	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.794	-0.900	55.560	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.036	0.022	51.889	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.003	-0.012	53.878	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.052	-0.016	55.006	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.036	0.017	55.800	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	GLY	0	-0.017	0.020	56.105	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	TYR	0	0.042	0.023	50.896	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	SER	0	0.005	-0.008	51.338	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.006	0.005	45.965	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.050	-0.044	46.465	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.011	0.024	48.766	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.006	-0.006	49.935	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	ASN	0	-0.020	-0.014	44.968	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.071	0.040	48.300	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.031	-0.004	49.074	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	SER	0	-0.012	0.006	52.800	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.027	-0.030	55.460	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.005	-0.019	58.632	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	GLN	0	-0.011	0.006	60.176	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.807	-0.900	63.271	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.044	-0.014	65.380	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.020	-0.006	67.444	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.006	0.007	69.309	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	SER	0	0.023	0.005	73.052	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.034	0.020	76.737	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.024	0.010	79.486	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	PRO	0	0.038	0.017	82.386	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.973	0.995	82.915	0.008	0.008	0.000	0.000	0.000	0.000
263	A	263	THR	0	-0.032	-0.010	84.187	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.059	0.024	87.231	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.007	-0.002	88.388	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.032	-0.016	89.327	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	ALA	0	-0.010	-0.003	90.558	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	PRO	0	0.000	-0.002	87.363	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	THR	0	0.035	0.023	89.505	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.008	0.015	89.164	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.041	0.034	88.436	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.030	-0.022	83.749	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	TYR	0	0.016	-0.022	81.507	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.045	-0.039	76.980	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.050	0.033	75.593	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.006	0.015	69.104	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.008	-0.001	67.780	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	SER	0	0.010	0.007	65.424	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.017	-0.016	62.463	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.007	0.007	58.816	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	MET	0	-0.034	-0.010	56.478	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	THR	0	0.012	-0.007	53.780	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.018	-0.006	48.367	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.011	-0.014	51.106	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.030	-0.007	47.456	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.823	-0.922	46.471	-0.025	-0.025	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.058	-0.031	46.907	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.825	0.906	45.759	0.034	0.034	0.000	0.000	0.000	0.000
289	A	289	GLN	0	-0.007	-0.005	50.692	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.015	0.003	54.221	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.835	-0.936	56.358	-0.019	-0.019	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.793	0.897	57.624	0.023	0.023	0.000	0.000	0.000	0.000
293	A	293	ASN	0	0.024	0.032	62.637	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.009	-0.013	65.913	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.001	0.003	68.645	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.016	0.002	72.016	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	THR	0	-0.007	-0.016	74.774	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.006	0.000	78.226	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.004	0.000	81.563	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	VAL	0	-0.023	0.008	85.208	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.901	-0.956	88.011	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	302	PRO	0	-0.007	-0.007	90.973	0.000	0.000	0.000	0.000	0.000	0.000

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