FMO DATABASE

FMODB ID: LZJV9

Calculation Name: 3F84-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

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	302
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3254883.764113
FMO2-HF: Nuclear repulsion	3145603.356559
FMO2-HF: Total energy	-109280.407554
FMO2-MP2: Total energy	-109599.615278

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.
-8.906	-4.789	6.643	-3.354	-7.404	-0.002

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 : -0.044 / q_NPA : -0.028

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	-0.846	-0.914	3.880	-2.491	-0.319	-0.021	-1.094	-1.057	-0.002
4	A	4	LEU	0	-0.059	-0.026	6.396	0.282	0.282	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.016	-0.001	9.715	-0.006	-0.006	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.012	-0.040	12.320	0.040	0.040	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.031	-0.037	15.196	0.006	0.006	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.966	-0.951	17.260	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.005	0.005	14.081	0.025	0.025	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.004	-0.009	14.109	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.032	0.015	13.501	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.013	0.006	13.575	0.031	0.031	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.039	-0.009	15.909	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.040	0.026	18.157	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.001	0.005	19.180	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.012	0.006	22.461	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.916	0.962	24.835	0.048	0.048	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.004	0.012	26.816	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.016	0.009	30.328	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.068	0.036	33.594	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.007	-0.007	36.620	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.020	-0.001	39.873	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.022	-0.002	42.984	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.004	0.002	39.645	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.952	0.986	41.041	0.011	0.011	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.023	-0.011	36.307	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.024	-0.028	32.332	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.942	-0.965	31.593	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.086	-0.056	27.900	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.070	0.028	20.667	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.902	0.945	24.110	0.017	0.017	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.022	0.020	18.887	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	MET	0	0.014	0.032	19.954	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.004	0.003	14.575	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	35	GLN	0	0.006	-0.005	13.249	0.030	0.030	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.030	0.006	8.480	-0.060	-0.060	0.000	0.000	0.000	0.000
37	A	37	HIS	0	0.017	0.009	7.068	0.227	0.227	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.011	-0.018	4.528	-0.485	-0.371	-0.001	-0.044	-0.069	0.000
39	A	39	ASN	0	0.004	-0.010	2.813	-1.690	-0.134	0.529	-0.847	-1.238	-0.008
40	A	40	ASP	-1	-0.898	-0.956	4.870	0.318	0.429	-0.001	-0.003	-0.107	0.000
41	A	41	ALA	0	0.037	0.035	6.666	-0.186	-0.186	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.062	-0.051	9.946	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.918	0.971	9.089	-0.640	-0.640	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.971	0.997	11.140	-0.307	-0.307	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.021	0.009	9.254	0.048	0.048	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.033	-0.014	10.470	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.013	0.002	11.352	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.951	0.970	13.694	-0.151	-0.151	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.025	-0.006	15.440	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.002	-0.007	15.736	0.022	0.022	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.906	-0.959	17.430	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.064	-0.039	21.200	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.012	0.036	22.383	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	GLN	0	0.001	-0.021	24.421	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.013	0.000	27.478	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.005	0.010	29.749	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.853	-0.935	32.001	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.039	-0.038	31.885	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.046	-0.018	34.467	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.016	-0.004	37.000	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.073	0.024	34.355	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.055	-0.031	35.252	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.049	0.002	37.089	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.021	-0.029	30.536	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.066	-0.025	32.265	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.006	0.019	29.503	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.001	0.000	24.365	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.077	-0.039	25.961	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.050	0.013	19.495	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.061	-0.019	21.893	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	TRP	0	0.070	0.007	13.927	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.069	0.045	19.267	0.011	0.011	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.027	-0.008	20.064	0.011	0.011	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.044	-0.016	20.337	0.009	0.009	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.022	0.002	21.557	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.014	0.016	17.280	0.009	0.009	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.020	0.001	20.329	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.053	0.023	19.464	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.054	-0.014	19.282	0.018	0.018	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.026	-0.011	15.379	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.844	0.921	16.922	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.920	-0.972	15.130	0.182	0.182	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.035	-0.005	14.523	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.877	-0.955	14.566	0.169	0.169	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.005	-0.004	12.752	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.001	-0.016	14.162	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.014	0.002	17.356	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.011	0.004	12.631	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.006	0.021	15.916	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.004	-0.017	9.834	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.036	0.001	14.421	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.056	-0.013	13.732	0.059	0.059	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.068	-0.028	15.531	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.053	0.017	17.989	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.027	-0.004	14.175	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.043	-0.016	12.629	0.012	0.012	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.035	0.036	9.086	0.160	0.160	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.020	0.015	9.168	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.026	0.001	11.819	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.010	-0.001	13.780	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.005	-0.011	16.495	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.008	0.003	16.792	0.006	0.006	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.824	-0.925	18.515	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.063	-0.033	17.441	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.014	0.000	20.314	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.010	-0.006	20.280	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.018	0.006	24.411	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.047	0.017	27.594	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.016	0.013	30.294	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.038	0.011	33.582	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.976	0.990	34.527	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.037	0.000	35.901	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.038	0.010	37.279	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.025	0.009	39.040	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.070	-0.028	40.894	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.026	0.005	40.773	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	PRO	0	-0.008	-0.006	37.571	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.005	0.011	39.622	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.003	-0.002	39.496	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.072	0.051	38.631	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.037	-0.005	34.756	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.007	0.000	31.949	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.018	-0.027	28.051	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.046	0.024	26.115	0.006	0.006	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.030	0.015	20.059	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.042	-0.014	18.340	0.013	0.013	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.063	0.040	16.113	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.028	-0.017	13.661	0.032	0.032	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.008	0.003	10.781	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.024	-0.003	8.924	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.011	-0.009	6.756	0.024	0.024	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.019	0.002	4.328	-0.308	-0.173	-0.001	-0.019	-0.115	0.000
133	A	133	GLY	0	-0.046	-0.031	7.447	0.287	0.287	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.040	-0.009	10.097	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.868	-0.930	7.584	1.218	1.218	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.066	-0.056	6.648	-0.383	-0.383	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.946	0.990	2.354	-3.436	-3.140	6.144	-1.976	-4.463	0.008
138	A	138	GLN	0	0.007	-0.011	3.851	-1.832	-2.223	-0.005	0.636	-0.240	0.000
139	A	139	VAL	0	0.001	0.016	5.013	-0.188	-0.064	-0.001	-0.007	-0.115	0.000
140	A	140	GLU	-1	-0.889	-0.945	6.985	0.030	0.030	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.903	0.970	10.165	0.360	0.360	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.007	-0.012	12.878	0.064	0.064	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.020	-0.005	16.331	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.005	-0.020	19.270	0.017	0.017	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.001	-0.001	22.662	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.004	-0.005	25.351	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.016	-0.002	28.956	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.026	-0.041	32.253	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.038	0.010	35.953	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.866	-0.935	39.078	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.024	0.011	42.120	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.033	-0.026	45.029	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.007	0.003	47.833	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.935	-0.958	51.406	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.028	-0.026	54.113	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.006	0.007	55.290	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.037	0.002	59.023	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.028	-0.018	60.159	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.897	-0.948	60.091	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.020	-0.007	57.920	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.021	-0.002	58.243	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.012	-0.011	60.236	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.014	-0.001	61.160	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.038	-0.009	63.722	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.035	0.019	65.826	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.029	-0.013	67.385	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.005	0.006	70.748	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.903	0.954	73.338	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.005	0.003	75.732	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.000	0.003	79.006	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.037	0.019	82.288	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.013	0.004	85.364	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.046	0.004	87.677	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.040	-0.013	91.188	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.039	-0.058	87.304	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.938	0.982	89.758	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.025	0.050	84.571	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.023	-0.020	81.035	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.957	-0.965	79.300	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.063	-0.052	75.631	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	TYR	0	0.064	0.035	68.459	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.950	0.967	71.180	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.009	0.016	66.096	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	MET	0	0.021	0.021	64.625	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.018	-0.059	61.400	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	GLN	0	0.010	0.006	56.891	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.026	0.019	53.589	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	HIS	0	-0.002	0.011	51.435	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.064	-0.057	49.251	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	ASN	0	0.023	-0.012	43.550	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.859	-0.925	44.400	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.008	-0.002	46.199	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.033	-0.021	45.468	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.866	0.957	44.243	0.019	0.019	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.958	0.977	49.833	0.014	0.014	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.005	0.009	53.095	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.005	0.005	54.736	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.017	-0.006	57.911	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.949	0.976	60.732	0.013	0.013	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.040	-0.020	63.653	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.011	-0.011	63.924	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.872	-0.934	65.475	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.059	-0.039	69.291	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.001	0.016	71.302	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLN	0	0.020	-0.010	73.566	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.042	-0.012	76.951	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.023	-0.022	79.280	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.821	-0.920	81.389	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.064	-0.045	81.268	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.040	-0.011	83.610	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.006	0.002	86.473	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	SER	0	0.029	0.010	83.663	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.028	-0.009	83.953	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.021	-0.007	86.487	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	GLN	0	0.012	0.008	80.645	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	MET	0	-0.101	-0.048	81.690	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.022	0.023	78.451	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ILE	0	0.001	0.005	73.644	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.047	-0.018	74.188	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.036	0.008	68.182	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.055	-0.024	69.074	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	TRP	0	0.062	0.013	58.918	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.060	0.043	63.830	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.003	0.006	64.792	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	GLN	0	-0.038	-0.016	64.868	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.009	-0.016	67.853	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.018	0.004	64.806	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.006	-0.011	67.533	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.057	0.026	66.950	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.065	-0.014	65.703	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.002	-0.011	61.041	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.876	0.955	62.947	0.008	0.008	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.897	-0.959	57.435	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	234	PHE	0	-0.027	-0.010	58.162	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.876	-0.959	55.550	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.038	0.022	51.851	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.010	-0.009	53.803	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.049	-0.014	54.931	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.010	0.003	55.320	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	GLY	0	-0.008	0.025	56.019	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	TYR	0	0.040	0.024	50.820	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	SER	0	-0.004	-0.015	51.261	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.009	0.000	45.818	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.021	-0.034	46.389	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.004	0.024	48.690	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.009	-0.005	49.859	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	ASN	0	-0.023	-0.014	44.897	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.069	0.036	48.222	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.031	-0.002	48.997	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	SER	0	-0.027	-0.006	52.723	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.014	-0.029	55.383	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.020	-0.030	58.555	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	GLN	0	0.001	0.008	59.784	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.881	-0.913	63.194	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.034	-0.013	65.485	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.019	-0.009	67.368	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.004	0.007	69.304	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.012	-0.016	72.977	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.028	0.019	76.663	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.028	0.015	79.412	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	PRO	0	0.049	0.017	82.312	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.968	0.994	82.868	0.007	0.007	0.000	0.000	0.000	0.000
263	A	263	THR	0	-0.023	0.000	84.113	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.058	0.032	87.193	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.006	-0.003	88.314	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.032	-0.024	89.134	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	ALA	0	-0.033	-0.019	90.483	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	PRO	0	0.016	0.008	87.339	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	THR	0	0.026	0.022	89.431	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.015	0.022	89.091	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.039	0.038	88.365	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.014	-0.016	83.627	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	TYR	0	-0.006	-0.035	81.426	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.044	-0.043	76.873	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.051	0.037	75.521	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	VAL	0	-0.001	0.013	69.020	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.001	0.001	67.719	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	SER	0	0.044	0.023	65.231	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.024	-0.022	62.610	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.006	0.011	58.961	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	MET	0	-0.025	-0.008	56.676	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.001	-0.016	53.609	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.001	-0.005	48.158	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.016	-0.014	51.033	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.040	-0.016	47.469	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.852	-0.929	45.542	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.058	-0.029	46.836	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.951	0.978	47.478	0.018	0.018	0.000	0.000	0.000	0.000
289	A	289	GLN	0	-0.011	-0.007	50.620	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.034	-0.005	54.149	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.868	-0.949	56.285	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.872	0.948	57.787	0.010	0.010	0.000	0.000	0.000	0.000
293	A	293	ASN	0	0.081	0.058	62.564	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.033	-0.023	65.807	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.008	-0.004	68.572	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.012	0.005	71.943	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	THR	0	0.002	-0.007	74.701	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.011	-0.002	78.152	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.010	-0.015	81.489	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	VAL	0	-0.033	0.012	85.134	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.888	-0.956	87.937	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	PRO	0	-0.027	-0.009	90.899	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)