FMO DATABASE

FMODB ID: 17J9Z

Calculation Name: 5X5Y-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5X5Y

Chain ID: F

ChEMBL ID:

UniProt ID: Q9HVV6

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	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	353
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4957337.253146
FMO2-HF: Nuclear repulsion	4820998.805199
FMO2-HF: Total energy	-136338.447947
FMO2-MP2: Total energy	-136739.509502

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(F:1:MET)

Summations of interaction energy for fragment #1(F: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.
-3.541	0.502	0.38	-1.233	-3.187	0.001

Interaction energy analysis for fragmet #1(F:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.018

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	F	3	VAL	0	0.046	0.023	3.498	-2.155	-0.617	0.001	-0.621	-0.917	0.001
4	F	4	PHE	0	0.027	0.028	2.820	-1.130	0.295	0.358	-0.371	-1.411	0.000
5	F	5	ARG	1	0.976	0.985	3.172	-1.624	-0.795	0.023	-0.230	-0.622	0.000
6	F	6	TYR	0	-0.063	-0.047	4.904	0.292	0.419	-0.001	-0.008	-0.117	0.000
7	F	7	LEU	0	0.026	0.010	8.005	0.113	0.113	0.000	0.000	0.000	0.000
8	F	8	SER	0	0.013	-0.010	7.118	0.160	0.160	0.000	0.000	0.000	0.000
9	F	9	ARG	1	0.927	0.970	8.973	-0.475	-0.475	0.000	0.000	0.000	0.000
10	F	10	GLU	-1	-0.802	-0.883	10.930	0.086	0.086	0.000	0.000	0.000	0.000
11	F	11	VAL	0	-0.009	0.005	12.586	0.013	0.013	0.000	0.000	0.000	0.000
12	F	12	LEU	0	0.007	-0.001	11.233	0.016	0.016	0.000	0.000	0.000	0.000
13	F	13	VAL	0	0.009	0.021	14.673	0.011	0.011	0.000	0.000	0.000	0.000
14	F	14	THR	0	-0.016	-0.016	16.651	0.000	0.000	0.000	0.000	0.000	0.000
15	F	15	MET	0	-0.003	0.005	17.136	-0.006	-0.006	0.000	0.000	0.000	0.000
16	F	16	SER	0	-0.025	-0.005	17.846	0.000	0.000	0.000	0.000	0.000	0.000
17	F	17	ALA	0	-0.003	0.004	20.409	-0.001	-0.001	0.000	0.000	0.000	0.000
18	F	18	VAL	0	-0.016	-0.006	22.439	-0.003	-0.003	0.000	0.000	0.000	0.000
19	F	19	SER	0	0.013	-0.025	22.225	-0.007	-0.007	0.000	0.000	0.000	0.000
20	F	20	ALA	0	-0.005	0.008	24.479	-0.002	-0.002	0.000	0.000	0.000	0.000
21	F	21	VAL	0	0.008	0.007	26.330	-0.002	-0.002	0.000	0.000	0.000	0.000
22	F	22	LEU	0	0.001	-0.007	26.725	-0.003	-0.003	0.000	0.000	0.000	0.000
23	F	23	LEU	0	0.006	0.003	28.135	-0.003	-0.003	0.000	0.000	0.000	0.000
24	F	24	VAL	0	0.036	0.018	30.253	-0.001	-0.001	0.000	0.000	0.000	0.000
25	F	25	ILE	0	0.002	0.018	32.016	-0.002	-0.002	0.000	0.000	0.000	0.000
26	F	26	ILE	0	-0.023	-0.013	32.818	-0.002	-0.002	0.000	0.000	0.000	0.000
27	F	27	MET	0	-0.009	-0.006	33.116	-0.003	-0.003	0.000	0.000	0.000	0.000
28	F	28	SER	0	0.009	-0.003	35.725	0.001	0.001	0.000	0.000	0.000	0.000
29	F	29	GLY	0	-0.009	-0.005	37.935	-0.001	-0.001	0.000	0.000	0.000	0.000
30	F	30	ARG	1	0.898	0.943	37.494	0.005	0.005	0.000	0.000	0.000	0.000
31	F	31	PHE	0	0.069	0.028	39.641	-0.001	-0.001	0.000	0.000	0.000	0.000
32	F	32	ILE	0	-0.004	-0.004	41.359	-0.001	-0.001	0.000	0.000	0.000	0.000
33	F	33	LYS	1	0.907	0.958	43.407	-0.003	-0.003	0.000	0.000	0.000	0.000
34	F	34	TYR	0	0.059	0.033	41.301	-0.002	-0.002	0.000	0.000	0.000	0.000
35	F	35	LEU	0	0.005	0.014	45.248	0.000	0.000	0.000	0.000	0.000	0.000
36	F	36	ALA	0	-0.015	-0.009	47.037	0.000	0.000	0.000	0.000	0.000	0.000
37	F	37	GLN	0	0.017	-0.001	47.490	0.000	0.000	0.000	0.000	0.000	0.000
38	F	38	ALA	0	0.015	0.013	49.008	0.000	0.000	0.000	0.000	0.000	0.000
39	F	39	ALA	0	-0.056	-0.028	50.883	0.000	0.000	0.000	0.000	0.000	0.000
40	F	40	GLN	0	-0.081	-0.053	51.984	0.000	0.000	0.000	0.000	0.000	0.000
41	F	41	GLY	0	0.024	0.014	54.333	-0.001	-0.001	0.000	0.000	0.000	0.000
42	F	42	LEU	0	-0.037	-0.011	54.183	0.000	0.000	0.000	0.000	0.000	0.000
43	F	43	LEU	0	0.021	0.024	51.425	0.000	0.000	0.000	0.000	0.000	0.000
44	F	44	ASP	-1	-0.787	-0.865	47.437	0.014	0.014	0.000	0.000	0.000	0.000
45	F	45	PRO	0	0.005	-0.006	48.577	0.001	0.001	0.000	0.000	0.000	0.000
46	F	46	GLY	0	-0.023	0.007	48.071	0.002	0.002	0.000	0.000	0.000	0.000
47	F	47	SER	0	-0.070	-0.083	44.853	0.002	0.002	0.000	0.000	0.000	0.000
48	F	48	LEU	0	0.046	0.027	43.927	0.000	0.000	0.000	0.000	0.000	0.000
49	F	49	PHE	0	-0.001	-0.004	37.356	0.000	0.000	0.000	0.000	0.000	0.000
50	F	50	LEU	0	0.017	0.006	39.523	0.001	0.001	0.000	0.000	0.000	0.000
51	F	51	ILE	0	0.005	0.014	39.745	-0.002	-0.002	0.000	0.000	0.000	0.000
52	F	52	MET	0	-0.043	-0.017	37.353	-0.003	-0.003	0.000	0.000	0.000	0.000
53	F	53	ALA	0	-0.017	-0.015	35.569	-0.001	-0.001	0.000	0.000	0.000	0.000
54	F	54	PHE	0	-0.002	-0.014	35.046	0.000	0.000	0.000	0.000	0.000	0.000
55	F	55	ARG	1	0.910	0.956	36.457	0.001	0.001	0.000	0.000	0.000	0.000
56	F	56	ILE	0	0.005	0.018	30.399	-0.003	-0.003	0.000	0.000	0.000	0.000
57	F	57	PRO	0	-0.007	0.001	30.296	-0.002	-0.002	0.000	0.000	0.000	0.000
58	F	58	GLY	0	0.028	0.007	31.188	-0.006	-0.006	0.000	0.000	0.000	0.000
59	F	59	PHE	0	-0.028	-0.025	32.486	-0.005	-0.005	0.000	0.000	0.000	0.000
60	F	60	LEU	0	0.040	0.005	25.466	-0.005	-0.005	0.000	0.000	0.000	0.000
61	F	61	GLN	0	0.039	0.039	27.069	-0.008	-0.008	0.000	0.000	0.000	0.000
62	F	62	LEU	0	0.009	0.007	27.596	-0.009	-0.009	0.000	0.000	0.000	0.000
63	F	63	ILE	0	-0.021	0.018	26.224	-0.004	-0.004	0.000	0.000	0.000	0.000
64	F	64	LEU	0	0.042	0.022	21.596	-0.004	-0.004	0.000	0.000	0.000	0.000
65	F	65	PRO	0	0.012	0.017	22.693	-0.007	-0.007	0.000	0.000	0.000	0.000
66	F	66	LEU	0	0.003	0.008	23.471	-0.010	-0.010	0.000	0.000	0.000	0.000
67	F	67	GLY	0	0.043	0.013	23.301	-0.001	-0.001	0.000	0.000	0.000	0.000
68	F	68	LEU	0	0.000	-0.010	16.492	0.002	0.002	0.000	0.000	0.000	0.000
69	F	69	PHE	0	-0.018	-0.004	19.868	-0.013	-0.013	0.000	0.000	0.000	0.000
70	F	70	LEU	0	0.034	-0.010	21.917	-0.007	-0.007	0.000	0.000	0.000	0.000
71	F	71	GLY	0	0.036	0.027	19.424	0.005	0.005	0.000	0.000	0.000	0.000
72	F	72	ILE	0	-0.022	-0.023	15.747	-0.003	-0.003	0.000	0.000	0.000	0.000
73	F	73	LEU	0	-0.038	-0.004	17.925	-0.010	-0.010	0.000	0.000	0.000	0.000
74	F	74	LEU	0	-0.005	-0.002	20.740	0.003	0.003	0.000	0.000	0.000	0.000
75	F	75	ALA	0	0.038	0.032	15.470	0.013	0.013	0.000	0.000	0.000	0.000
76	F	76	TYR	0	0.024	-0.008	11.753	-0.004	-0.004	0.000	0.000	0.000	0.000
77	F	77	GLY	0	0.037	0.009	16.809	0.004	0.004	0.000	0.000	0.000	0.000
78	F	78	ARG	1	0.790	0.888	17.685	-0.068	-0.068	0.000	0.000	0.000	0.000
79	F	79	LEU	0	0.034	0.023	12.385	-0.001	-0.001	0.000	0.000	0.000	0.000
80	F	80	TYR	0	-0.024	-0.019	16.792	0.004	0.004	0.000	0.000	0.000	0.000
81	F	81	LEU	0	-0.031	-0.014	19.354	0.006	0.006	0.000	0.000	0.000	0.000
82	F	82	GLU	-1	-0.834	-0.931	18.754	0.053	0.053	0.000	0.000	0.000	0.000
83	F	83	SER	0	-0.058	-0.025	18.894	0.014	0.014	0.000	0.000	0.000	0.000
84	F	84	GLU	-1	-0.789	-0.875	13.431	0.075	0.075	0.000	0.000	0.000	0.000
85	F	85	MET	0	-0.011	-0.010	13.687	-0.047	-0.047	0.000	0.000	0.000	0.000
86	F	86	THR	0	-0.022	0.003	14.727	-0.033	-0.033	0.000	0.000	0.000	0.000
87	F	87	VAL	0	0.042	0.023	13.577	-0.018	-0.018	0.000	0.000	0.000	0.000
88	F	88	LEU	0	0.006	0.017	7.732	-0.021	-0.021	0.000	0.000	0.000	0.000
89	F	89	SER	0	-0.069	-0.065	11.248	-0.056	-0.056	0.000	0.000	0.000	0.000
90	F	90	ALA	0	-0.013	-0.005	13.588	-0.024	-0.024	0.000	0.000	0.000	0.000
91	F	91	THR	0	-0.012	-0.002	10.074	0.036	0.036	0.000	0.000	0.000	0.000
92	F	92	GLY	0	0.031	0.024	11.951	-0.016	-0.016	0.000	0.000	0.000	0.000
93	F	93	MET	0	-0.122	-0.046	9.113	-0.170	-0.170	0.000	0.000	0.000	0.000
94	F	94	SER	0	0.040	0.015	10.768	0.051	0.051	0.000	0.000	0.000	0.000
95	F	95	GLN	0	0.100	0.035	12.844	-0.076	-0.076	0.000	0.000	0.000	0.000
96	F	96	LYS	1	0.932	0.964	14.667	0.334	0.334	0.000	0.000	0.000	0.000
97	F	97	ARG	1	0.923	0.973	7.109	0.909	0.909	0.000	0.000	0.000	0.000
98	F	98	LEU	0	0.016	0.016	9.783	-0.109	-0.109	0.000	0.000	0.000	0.000
99	F	99	LEU	0	0.046	0.019	11.410	0.005	0.005	0.000	0.000	0.000	0.000
100	F	100	GLY	0	-0.003	-0.001	11.010	0.032	0.032	0.000	0.000	0.000	0.000
101	F	101	TYR	0	-0.032	-0.048	4.642	-0.325	-0.201	-0.001	-0.003	-0.120	0.000
102	F	102	THR	0	0.017	0.010	8.880	0.072	0.072	0.000	0.000	0.000	0.000
103	F	103	MET	0	-0.002	0.001	12.333	0.089	0.089	0.000	0.000	0.000	0.000
104	F	104	ALA	0	0.017	0.021	8.906	0.046	0.046	0.000	0.000	0.000	0.000
105	F	105	PRO	0	0.007	-0.006	9.536	0.092	0.092	0.000	0.000	0.000	0.000
106	F	106	ALA	0	0.021	0.014	12.549	0.046	0.046	0.000	0.000	0.000	0.000
107	F	107	LEU	0	0.015	0.010	13.715	0.029	0.029	0.000	0.000	0.000	0.000
108	F	108	LEU	0	-0.018	-0.001	12.323	0.030	0.030	0.000	0.000	0.000	0.000
109	F	109	VAL	0	0.019	-0.002	15.370	0.020	0.020	0.000	0.000	0.000	0.000
110	F	110	ALA	0	0.007	0.008	18.207	0.012	0.012	0.000	0.000	0.000	0.000
111	F	111	ILE	0	0.002	0.000	17.616	0.006	0.006	0.000	0.000	0.000	0.000
112	F	112	LEU	0	-0.018	-0.001	19.366	0.011	0.011	0.000	0.000	0.000	0.000
113	F	113	VAL	0	0.007	-0.018	21.372	0.005	0.005	0.000	0.000	0.000	0.000
114	F	114	ALA	0	0.011	0.007	23.121	0.003	0.003	0.000	0.000	0.000	0.000
115	F	115	TRP	0	0.040	0.010	22.598	0.000	0.000	0.000	0.000	0.000	0.000
116	F	116	LEU	0	-0.059	-0.021	25.583	0.005	0.005	0.000	0.000	0.000	0.000
117	F	117	SER	0	-0.079	-0.057	27.340	0.005	0.005	0.000	0.000	0.000	0.000
118	F	118	LEU	0	-0.015	-0.009	27.906	0.000	0.000	0.000	0.000	0.000	0.000
119	F	119	PHE	0	0.042	0.031	26.956	0.003	0.003	0.000	0.000	0.000	0.000
120	F	120	LEU	0	-0.001	-0.004	27.675	0.004	0.004	0.000	0.000	0.000	0.000
121	F	121	ALA	0	-0.021	-0.005	31.571	0.003	0.003	0.000	0.000	0.000	0.000
122	F	122	PRO	0	0.045	0.030	33.382	0.003	0.003	0.000	0.000	0.000	0.000
123	F	123	GLN	0	0.025	0.022	32.992	0.001	0.001	0.000	0.000	0.000	0.000
124	F	124	GLY	0	0.003	0.009	35.334	0.003	0.003	0.000	0.000	0.000	0.000
125	F	125	ILE	0	-0.037	-0.036	36.652	0.001	0.001	0.000	0.000	0.000	0.000
126	F	126	ASN	0	-0.038	-0.028	39.228	0.001	0.001	0.000	0.000	0.000	0.000
127	F	127	GLN	0	0.003	0.009	39.197	-0.001	-0.001	0.000	0.000	0.000	0.000
128	F	128	PHE	0	-0.009	-0.014	40.794	0.001	0.001	0.000	0.000	0.000	0.000
129	F	129	ALA	0	0.023	0.014	42.443	0.000	0.000	0.000	0.000	0.000	0.000
130	F	130	LEU	0	0.012	0.012	43.850	0.000	0.000	0.000	0.000	0.000	0.000
131	F	131	LEU	0	-0.017	-0.010	44.087	0.001	0.001	0.000	0.000	0.000	0.000
132	F	132	LEU	0	-0.008	0.015	46.546	0.000	0.000	0.000	0.000	0.000	0.000
133	F	133	ASN	0	-0.053	-0.052	48.044	-0.001	-0.001	0.000	0.000	0.000	0.000
134	F	134	LYS	1	0.938	0.987	50.283	-0.001	-0.001	0.000	0.000	0.000	0.000
135	F	135	GLN	0	0.012	-0.012	49.542	0.000	0.000	0.000	0.000	0.000	0.000
136	F	136	ASP	-1	-0.840	-0.921	50.613	0.002	0.002	0.000	0.000	0.000	0.000
137	F	137	THR	0	-0.065	-0.038	53.531	0.000	0.000	0.000	0.000	0.000	0.000
138	F	138	LEU	0	-0.086	-0.047	55.729	0.000	0.000	0.000	0.000	0.000	0.000
139	F	139	THR	0	-0.064	-0.047	54.877	0.001	0.001	0.000	0.000	0.000	0.000
140	F	140	GLU	-1	-0.909	-0.928	53.152	-0.005	-0.005	0.000	0.000	0.000	0.000
141	F	141	PHE	0	-0.080	-0.033	56.142	-0.001	-0.001	0.000	0.000	0.000	0.000
142	F	142	ASP	-1	-0.768	-0.866	57.376	-0.004	-0.004	0.000	0.000	0.000	0.000
143	F	143	THR	0	-0.088	-0.039	59.425	-0.001	-0.001	0.000	0.000	0.000	0.000
144	F	144	LEU	0	-0.020	-0.016	62.930	0.000	0.000	0.000	0.000	0.000	0.000
145	F	145	VAL	0	0.010	0.020	65.336	0.001	0.001	0.000	0.000	0.000	0.000
146	F	146	PRO	0	0.047	0.028	67.507	0.001	0.001	0.000	0.000	0.000	0.000
147	F	147	GLY	0	-0.011	-0.003	68.654	0.000	0.000	0.000	0.000	0.000	0.000
148	F	148	ARG	1	0.824	0.881	68.880	0.004	0.004	0.000	0.000	0.000	0.000
149	F	149	PHE	0	-0.015	-0.017	67.427	0.000	0.000	0.000	0.000	0.000	0.000
150	F	150	GLN	0	0.052	0.042	61.660	-0.001	-0.001	0.000	0.000	0.000	0.000
151	F	151	ALA	0	0.003	-0.004	61.521	-0.001	-0.001	0.000	0.000	0.000	0.000
152	F	152	MET	0	-0.015	-0.018	57.618	0.000	0.000	0.000	0.000	0.000	0.000
153	F	153	ARG	1	0.854	0.918	52.503	0.011	0.011	0.000	0.000	0.000	0.000
154	F	154	ASP	-1	-0.853	-0.920	54.634	-0.018	-0.018	0.000	0.000	0.000	0.000
155	F	155	GLY	0	-0.007	0.003	56.471	0.000	0.000	0.000	0.000	0.000	0.000
156	F	156	THR	0	-0.050	-0.019	58.315	0.001	0.001	0.000	0.000	0.000	0.000
157	F	157	ARG	1	0.850	0.918	60.186	0.011	0.011	0.000	0.000	0.000	0.000
158	F	158	VAL	0	0.025	0.011	62.273	0.000	0.000	0.000	0.000	0.000	0.000
159	F	159	THR	0	-0.055	-0.040	65.059	0.000	0.000	0.000	0.000	0.000	0.000
160	F	160	TYR	0	-0.041	-0.024	66.883	0.000	0.000	0.000	0.000	0.000	0.000
161	F	161	THR	0	-0.040	-0.036	70.003	0.000	0.000	0.000	0.000	0.000	0.000
162	F	162	GLU	-1	-0.818	-0.875	71.862	-0.004	-0.004	0.000	0.000	0.000	0.000
163	F	163	GLU	-1	-0.881	-0.926	73.823	-0.001	-0.001	0.000	0.000	0.000	0.000
164	F	164	LEU	0	-0.076	-0.038	67.537	-0.001	-0.001	0.000	0.000	0.000	0.000
165	F	165	SER	0	-0.007	-0.044	71.092	0.000	0.000	0.000	0.000	0.000	0.000
166	F	166	LYS	1	0.840	0.895	70.827	0.000	0.000	0.000	0.000	0.000	0.000
167	F	167	ASP	-1	-0.830	-0.893	68.788	0.000	0.000	0.000	0.000	0.000	0.000
168	F	168	ARG	1	0.894	0.947	63.637	0.000	0.000	0.000	0.000	0.000	0.000
169	F	169	GLY	0	0.063	0.032	67.209	-0.001	-0.001	0.000	0.000	0.000	0.000
170	F	170	GLU	-1	-0.894	-0.913	69.107	-0.003	-0.003	0.000	0.000	0.000	0.000
171	F	171	LEU	0	-0.023	-0.004	68.938	0.000	0.000	0.000	0.000	0.000	0.000
172	F	172	ALA	0	0.020	0.001	73.155	0.000	0.000	0.000	0.000	0.000	0.000
173	F	173	GLY	0	0.040	0.028	75.109	0.000	0.000	0.000	0.000	0.000	0.000
174	F	174	ILE	0	-0.010	-0.005	71.131	0.000	0.000	0.000	0.000	0.000	0.000
175	F	175	PHE	0	-0.001	-0.007	70.938	0.000	0.000	0.000	0.000	0.000	0.000
176	F	176	ILE	0	-0.019	-0.013	66.774	0.000	0.000	0.000	0.000	0.000	0.000
177	F	177	SER	0	0.016	0.014	67.588	0.000	0.000	0.000	0.000	0.000	0.000
178	F	178	GLN	0	0.019	-0.007	63.751	0.001	0.001	0.000	0.000	0.000	0.000
179	F	179	LYS	1	0.773	0.891	62.354	0.019	0.019	0.000	0.000	0.000	0.000
180	F	180	ASP	-1	-0.848	-0.913	60.978	-0.019	-0.019	0.000	0.000	0.000	0.000
181	F	181	LEU	0	-0.049	-0.047	56.779	-0.001	-0.001	0.000	0.000	0.000	0.000
182	F	182	ASN	0	-0.078	-0.053	55.107	-0.001	-0.001	0.000	0.000	0.000	0.000
183	F	183	SER	-1	-0.721	-0.830	58.411	-0.020	-0.020	0.000	0.000	0.000	0.000
184	F	184	SER	0	-0.027	0.020	57.869	0.000	0.000	0.000	0.000	0.000	0.000
185	F	185	ASN	0	0.013	-0.010	60.320	0.001	0.001	0.000	0.000	0.000	0.000
186	F	186	GLN	0	-0.097	-0.068	61.058	0.000	0.000	0.000	0.000	0.000	0.000
187	F	187	GLU	-1	-0.836	-0.922	63.183	-0.021	-0.021	0.000	0.000	0.000	0.000
188	F	188	ARG	1	0.920	0.992	64.994	0.019	0.019	0.000	0.000	0.000	0.000
189	F	189	GLY	0	-0.041	-0.025	65.970	0.000	0.000	0.000	0.000	0.000	0.000
190	F	190	ILE	0	-0.034	-0.026	67.004	0.000	0.000	0.000	0.000	0.000	0.000
191	F	191	SER	0	-0.058	-0.022	67.055	0.001	0.001	0.000	0.000	0.000	0.000
192	F	192	ILE	0	0.007	-0.008	68.974	0.000	0.000	0.000	0.000	0.000	0.000
193	F	193	LEU	0	-0.022	-0.019	69.433	0.000	0.000	0.000	0.000	0.000	0.000
194	F	194	VAL	0	0.014	0.007	73.079	0.000	0.000	0.000	0.000	0.000	0.000
195	F	195	ALA	0	0.012	0.007	75.127	0.000	0.000	0.000	0.000	0.000	0.000
196	F	196	GLU	-1	-0.859	-0.897	76.977	-0.005	-0.005	0.000	0.000	0.000	0.000
197	F	197	LYS	1	0.887	0.927	76.943	0.005	0.005	0.000	0.000	0.000	0.000
198	F	198	GLY	0	0.042	0.008	73.242	-0.001	-0.001	0.000	0.000	0.000	0.000
199	F	199	THR	0	-0.033	-0.012	71.545	0.001	0.001	0.000	0.000	0.000	0.000
200	F	200	GLN	0	-0.025	-0.010	64.245	-0.001	-0.001	0.000	0.000	0.000	0.000
201	F	201	ASN	0	0.032	0.023	64.216	0.001	0.001	0.000	0.000	0.000	0.000
202	F	202	ILE	0	0.022	-0.007	60.893	-0.001	-0.001	0.000	0.000	0.000	0.000
203	F	203	GLN	0	-0.026	-0.004	57.281	0.001	0.001	0.000	0.000	0.000	0.000
204	F	204	ALA	0	-0.008	-0.011	57.077	0.000	0.000	0.000	0.000	0.000	0.000
205	F	205	ASP	-1	-0.974	-0.975	51.996	-0.010	-0.010	0.000	0.000	0.000	0.000
206	F	206	GLY	0	0.075	0.029	53.089	0.000	0.000	0.000	0.000	0.000	0.000
207	F	207	SER	0	-0.081	-0.045	55.179	-0.001	-0.001	0.000	0.000	0.000	0.000
208	F	208	ARG	1	0.903	0.968	57.329	0.009	0.009	0.000	0.000	0.000	0.000
209	F	209	TYR	0	0.024	0.008	61.176	-0.001	-0.001	0.000	0.000	0.000	0.000
210	F	210	LEU	0	-0.009	0.006	64.213	0.001	0.001	0.000	0.000	0.000	0.000
211	F	211	ILE	0	-0.001	0.006	67.716	-0.001	-0.001	0.000	0.000	0.000	0.000
212	F	212	LEU	0	-0.006	-0.011	71.176	0.001	0.001	0.000	0.000	0.000	0.000
213	F	213	HIS	0	0.008	-0.014	73.921	0.000	0.000	0.000	0.000	0.000	0.000
214	F	214	ASN	0	-0.028	-0.020	77.685	0.000	0.000	0.000	0.000	0.000	0.000
215	F	215	GLY	0	0.023	0.007	77.658	0.000	0.000	0.000	0.000	0.000	0.000
216	F	216	TYR	0	-0.022	-0.006	77.319	0.000	0.000	0.000	0.000	0.000	0.000
217	F	217	ARG	1	0.844	0.929	68.352	0.014	0.014	0.000	0.000	0.000	0.000
218	F	218	TYR	0	0.012	0.000	74.186	0.000	0.000	0.000	0.000	0.000	0.000
219	F	219	ASP	-1	-0.876	-0.943	70.685	-0.016	-0.016	0.000	0.000	0.000	0.000
220	F	220	GLY	0	0.086	0.040	72.190	0.000	0.000	0.000	0.000	0.000	0.000
221	F	221	ASN	0	-0.030	-0.017	68.812	0.000	0.000	0.000	0.000	0.000	0.000
222	F	222	PRO	0	0.037	0.015	71.997	0.000	0.000	0.000	0.000	0.000	0.000
223	F	223	GLY	0	0.017	0.021	74.515	0.000	0.000	0.000	0.000	0.000	0.000
224	F	224	GLN	0	-0.049	-0.040	72.651	-0.001	-0.001	0.000	0.000	0.000	0.000
225	F	225	ALA	0	0.032	0.024	76.155	0.000	0.000	0.000	0.000	0.000	0.000
226	F	226	ASN	0	-0.045	-0.003	73.830	0.000	0.000	0.000	0.000	0.000	0.000
227	F	227	TYR	0	0.044	0.009	74.286	0.000	0.000	0.000	0.000	0.000	0.000
228	F	228	ARG	1	0.890	0.972	71.092	0.016	0.016	0.000	0.000	0.000	0.000
229	F	229	ALA	0	0.012	-0.010	77.190	0.000	0.000	0.000	0.000	0.000	0.000
230	F	230	ILE	0	-0.032	-0.015	74.592	0.000	0.000	0.000	0.000	0.000	0.000
231	F	231	GLN	0	0.080	0.054	78.309	0.000	0.000	0.000	0.000	0.000	0.000
232	F	232	TYR	0	-0.028	-0.034	74.833	0.000	0.000	0.000	0.000	0.000	0.000
233	F	233	ASP	-1	-0.826	-0.917	79.472	-0.008	-0.008	0.000	0.000	0.000	0.000
234	F	234	THR	0	-0.030	-0.020	76.093	0.001	0.001	0.000	0.000	0.000	0.000
235	F	235	TYR	0	-0.016	0.001	70.016	-0.001	-0.001	0.000	0.000	0.000	0.000
236	F	236	GLY	0	0.013	0.009	70.005	0.001	0.001	0.000	0.000	0.000	0.000
237	F	237	VAL	0	-0.047	-0.015	65.745	-0.001	-0.001	0.000	0.000	0.000	0.000
238	F	238	MET	0	0.019	0.020	58.543	0.001	0.001	0.000	0.000	0.000	0.000
239	F	239	LEU	0	-0.027	-0.015	61.284	-0.001	-0.001	0.000	0.000	0.000	0.000
240	F	240	PRO	0	-0.004	-0.011	56.072	0.000	0.000	0.000	0.000	0.000	0.000
241	F	241	LYS	1	0.988	0.980	49.124	0.017	0.017	0.000	0.000	0.000	0.000
242	F	242	PRO	0	0.001	0.004	53.773	-0.002	-0.002	0.000	0.000	0.000	0.000
243	F	252	ASP	-1	-0.830	-0.926	41.927	-0.022	-0.022	0.000	0.000	0.000	0.000
244	F	253	ALA	0	-0.056	-0.042	43.577	0.001	0.001	0.000	0.000	0.000	0.000
245	F	254	VAL	0	-0.041	-0.008	41.463	-0.001	-0.001	0.000	0.000	0.000	0.000
246	F	255	PRO	0	-0.035	-0.022	37.779	-0.001	-0.001	0.000	0.000	0.000	0.000
247	F	256	THR	0	0.011	0.003	39.621	0.002	0.002	0.000	0.000	0.000	0.000
248	F	257	ALA	0	0.055	0.021	37.852	0.003	0.003	0.000	0.000	0.000	0.000
249	F	258	ASP	-1	-0.893	-0.935	33.073	-0.040	-0.040	0.000	0.000	0.000	0.000
250	F	259	LEU	0	-0.037	-0.026	36.178	-0.003	-0.003	0.000	0.000	0.000	0.000
251	F	260	PHE	0	0.014	-0.009	31.615	-0.003	-0.003	0.000	0.000	0.000	0.000
252	F	261	GLY	0	-0.037	-0.017	37.290	0.002	0.002	0.000	0.000	0.000	0.000
253	F	262	SER	0	0.018	0.014	39.134	0.000	0.000	0.000	0.000	0.000	0.000
254	F	263	ASP	-1	-0.878	-0.940	42.866	-0.043	-0.043	0.000	0.000	0.000	0.000
255	F	264	ASN	0	-0.012	0.002	44.725	0.000	0.000	0.000	0.000	0.000	0.000
256	F	265	PRO	0	0.036	0.014	43.534	-0.002	-0.002	0.000	0.000	0.000	0.000
257	F	266	ARG	1	0.887	0.931	42.243	0.032	0.032	0.000	0.000	0.000	0.000
258	F	267	TYR	0	0.028	0.017	40.545	0.000	0.000	0.000	0.000	0.000	0.000
259	F	268	GLN	0	-0.037	-0.010	38.628	-0.006	-0.006	0.000	0.000	0.000	0.000
260	F	269	ALA	0	0.020	0.009	37.467	-0.004	-0.004	0.000	0.000	0.000	0.000
261	F	270	GLU	-1	-0.797	-0.896	36.950	-0.040	-0.040	0.000	0.000	0.000	0.000
262	F	271	LEU	0	0.009	0.026	33.188	-0.002	-0.002	0.000	0.000	0.000	0.000
263	F	272	GLN	0	-0.042	-0.049	32.975	-0.001	-0.001	0.000	0.000	0.000	0.000
264	F	273	TRP	0	-0.002	-0.012	32.119	-0.007	-0.007	0.000	0.000	0.000	0.000
265	F	274	ARG	1	0.810	0.878	31.247	0.034	0.034	0.000	0.000	0.000	0.000
266	F	275	LEU	0	0.038	0.023	27.315	-0.002	-0.002	0.000	0.000	0.000	0.000
267	F	276	SER	0	-0.056	-0.034	27.560	-0.008	-0.008	0.000	0.000	0.000	0.000
268	F	277	THR	0	0.031	0.004	26.912	-0.010	-0.010	0.000	0.000	0.000	0.000
269	F	278	PRO	0	0.034	0.014	23.160	-0.005	-0.005	0.000	0.000	0.000	0.000
270	F	279	LEU	0	-0.005	0.011	22.691	-0.016	-0.016	0.000	0.000	0.000	0.000
271	F	280	LEU	0	-0.006	0.000	23.874	-0.013	-0.013	0.000	0.000	0.000	0.000
272	F	281	VAL	0	0.008	0.007	19.431	-0.003	-0.003	0.000	0.000	0.000	0.000
273	F	282	PHE	0	0.009	0.013	16.566	-0.015	-0.015	0.000	0.000	0.000	0.000
274	F	283	VAL	0	-0.017	0.003	20.533	-0.017	-0.017	0.000	0.000	0.000	0.000
275	F	284	VAL	0	-0.002	-0.010	22.022	-0.005	-0.005	0.000	0.000	0.000	0.000
276	F	285	THR	0	-0.015	-0.023	16.414	-0.004	-0.004	0.000	0.000	0.000	0.000
277	F	286	LEU	0	-0.057	-0.019	19.130	-0.019	-0.019	0.000	0.000	0.000	0.000
278	F	287	LEU	0	-0.012	-0.007	20.527	-0.003	-0.003	0.000	0.000	0.000	0.000
279	F	288	ALA	0	0.009	0.002	19.914	0.004	0.004	0.000	0.000	0.000	0.000
280	F	289	VAL	0	0.000	0.013	15.523	0.005	0.005	0.000	0.000	0.000	0.000
281	F	290	PRO	0	-0.032	-0.003	18.223	0.003	0.003	0.000	0.000	0.000	0.000
282	F	291	LEU	0	0.008	0.011	20.899	0.016	0.016	0.000	0.000	0.000	0.000
283	F	292	SER	0	-0.035	-0.040	18.825	0.017	0.017	0.000	0.000	0.000	0.000
284	F	293	ARG	1	0.893	0.947	20.445	0.152	0.152	0.000	0.000	0.000	0.000
285	F	294	VAL	0	-0.002	0.000	22.159	0.011	0.011	0.000	0.000	0.000	0.000
286	F	295	ASN	0	0.027	0.014	20.863	-0.001	-0.001	0.000	0.000	0.000	0.000
287	F	296	PRO	0	-0.006	0.001	23.153	0.007	0.007	0.000	0.000	0.000	0.000
288	F	297	ARG	1	0.899	0.963	23.507	0.005	0.005	0.000	0.000	0.000	0.000
289	F	298	GLN	0	0.045	0.024	26.456	0.002	0.002	0.000	0.000	0.000	0.000
290	F	299	GLY	0	0.031	0.010	27.803	0.002	0.002	0.000	0.000	0.000	0.000
291	F	300	ARG	1	0.836	0.926	20.922	-0.004	-0.004	0.000	0.000	0.000	0.000
292	F	301	PHE	0	0.059	0.008	25.781	-0.005	-0.005	0.000	0.000	0.000	0.000
293	F	302	LEU	0	-0.010	0.013	28.387	-0.001	-0.001	0.000	0.000	0.000	0.000
294	F	303	LYS	1	0.932	0.953	25.414	0.079	0.079	0.000	0.000	0.000	0.000
295	F	304	LEU	0	0.009	0.022	25.159	-0.005	-0.005	0.000	0.000	0.000	0.000
296	F	305	LEU	0	0.070	0.031	28.416	-0.002	-0.002	0.000	0.000	0.000	0.000
297	F	306	PRO	0	0.010	0.001	30.214	-0.002	-0.002	0.000	0.000	0.000	0.000
298	F	307	ALA	0	0.006	0.017	26.579	-0.004	-0.004	0.000	0.000	0.000	0.000
299	F	308	ILE	0	0.019	0.005	28.601	-0.003	-0.003	0.000	0.000	0.000	0.000
300	F	309	LEU	0	0.010	0.003	30.752	-0.001	-0.001	0.000	0.000	0.000	0.000
301	F	310	LEU	0	-0.004	0.009	28.447	-0.001	-0.001	0.000	0.000	0.000	0.000
302	F	311	TYR	0	-0.026	-0.037	27.691	-0.006	-0.006	0.000	0.000	0.000	0.000
303	F	312	MET	0	-0.013	-0.010	30.300	0.001	0.001	0.000	0.000	0.000	0.000
304	F	313	GLY	0	0.018	0.015	33.821	0.001	0.001	0.000	0.000	0.000	0.000
305	F	314	TYR	0	-0.025	-0.023	26.890	-0.004	-0.004	0.000	0.000	0.000	0.000
306	F	315	LEU	0	0.010	-0.002	30.465	0.000	0.000	0.000	0.000	0.000	0.000
307	F	316	ALA	0	0.019	0.010	33.116	0.002	0.002	0.000	0.000	0.000	0.000
308	F	317	LEU	0	-0.013	0.002	35.910	0.001	0.001	0.000	0.000	0.000	0.000
309	F	318	LEU	0	-0.009	-0.003	31.405	0.000	0.000	0.000	0.000	0.000	0.000
310	F	319	ILE	0	0.007	-0.005	35.494	0.001	0.001	0.000	0.000	0.000	0.000
311	F	320	ALA	0	0.000	0.008	37.716	0.002	0.002	0.000	0.000	0.000	0.000
312	F	321	VAL	0	-0.019	-0.015	37.395	0.002	0.002	0.000	0.000	0.000	0.000
313	F	322	ARG	1	0.861	0.925	36.898	0.043	0.043	0.000	0.000	0.000	0.000
314	F	323	GLY	0	0.011	0.023	39.382	0.002	0.002	0.000	0.000	0.000	0.000
315	F	324	GLN	0	0.005	-0.008	42.917	0.002	0.002	0.000	0.000	0.000	0.000
316	F	325	LEU	0	-0.045	-0.017	38.714	0.000	0.000	0.000	0.000	0.000	0.000
317	F	326	ASP	-1	-0.804	-0.892	42.844	-0.040	-0.040	0.000	0.000	0.000	0.000
318	F	327	LYS	1	0.895	0.935	45.510	0.033	0.033	0.000	0.000	0.000	0.000
319	F	328	GLY	0	0.029	0.029	47.102	0.001	0.001	0.000	0.000	0.000	0.000
320	F	329	LYS	1	0.898	0.942	47.068	0.050	0.050	0.000	0.000	0.000	0.000
321	F	330	ILE	0	0.023	0.031	41.083	-0.002	-0.002	0.000	0.000	0.000	0.000
322	F	331	PRO	0	0.019	0.005	41.431	0.000	0.000	0.000	0.000	0.000	0.000
323	F	332	MET	0	0.109	0.051	38.569	-0.003	-0.003	0.000	0.000	0.000	0.000
324	F	333	ALA	0	-0.033	0.001	36.738	-0.004	-0.004	0.000	0.000	0.000	0.000
325	F	334	ILE	0	-0.020	-0.012	36.644	-0.005	-0.005	0.000	0.000	0.000	0.000
326	F	335	GLY	0	0.032	0.008	36.670	-0.003	-0.003	0.000	0.000	0.000	0.000
327	F	336	LEU	0	0.051	0.019	33.467	-0.001	-0.001	0.000	0.000	0.000	0.000
328	F	337	TRP	0	0.009	0.005	30.943	-0.006	-0.006	0.000	0.000	0.000	0.000
329	F	338	TRP	0	0.028	0.024	32.358	-0.007	-0.007	0.000	0.000	0.000	0.000
330	F	339	VAL	0	0.022	0.017	32.650	-0.003	-0.003	0.000	0.000	0.000	0.000
331	F	340	HIS	0	0.011	0.015	27.264	0.003	0.003	0.000	0.000	0.000	0.000
332	F	341	GLY	0	0.017	0.008	29.149	-0.009	-0.009	0.000	0.000	0.000	0.000
333	F	342	LEU	0	-0.008	0.005	30.732	-0.006	-0.006	0.000	0.000	0.000	0.000
334	F	343	PHE	0	0.033	0.006	28.460	-0.002	-0.002	0.000	0.000	0.000	0.000
335	F	344	LEU	0	0.005	0.005	24.217	-0.009	-0.009	0.000	0.000	0.000	0.000
336	F	345	ALA	0	0.010	0.009	26.519	-0.013	-0.013	0.000	0.000	0.000	0.000
337	F	346	ILE	0	-0.001	0.005	28.018	-0.003	-0.003	0.000	0.000	0.000	0.000
338	F	347	GLY	0	0.039	0.009	24.576	-0.003	-0.003	0.000	0.000	0.000	0.000
339	F	348	LEU	0	-0.024	-0.027	23.666	-0.016	-0.016	0.000	0.000	0.000	0.000
340	F	349	LEU	0	-0.012	0.001	25.294	-0.008	-0.008	0.000	0.000	0.000	0.000
341	F	350	LEU	0	0.011	-0.009	24.576	0.001	0.001	0.000	0.000	0.000	0.000
342	F	351	PHE	0	-0.049	-0.021	17.071	-0.014	-0.014	0.000	0.000	0.000	0.000
343	F	352	TYR	0	-0.011	-0.025	21.857	-0.028	-0.028	0.000	0.000	0.000	0.000
344	F	353	TRP	0	0.030	0.027	24.575	0.009	0.009	0.000	0.000	0.000	0.000
345	F	354	GLU	-1	-0.783	-0.875	23.147	-0.128	-0.128	0.000	0.000	0.000	0.000
346	F	355	PRO	0	-0.048	-0.029	21.715	0.006	0.006	0.000	0.000	0.000	0.000
347	F	356	LEU	0	0.018	0.018	24.411	0.004	0.004	0.000	0.000	0.000	0.000
348	F	357	ARG	1	0.874	0.929	26.851	0.123	0.123	0.000	0.000	0.000	0.000
349	F	358	LEU	0	0.008	0.005	23.218	0.005	0.005	0.000	0.000	0.000	0.000
350	F	359	LYS	1	0.908	0.955	25.248	0.182	0.182	0.000	0.000	0.000	0.000
351	F	360	LEU	0	0.006	0.006	28.447	0.004	0.004	0.000	0.000	0.000	0.000
352	F	361	ALA	0	-0.017	0.011	29.996	0.006	0.006	0.000	0.000	0.000	0.000
353	F	362	SER	0	-0.061	-0.030	29.510	0.003	0.003	0.000	0.000	0.000	0.000

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