FMO DATABASE

FMODB ID: V52Y1

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	OptHSide
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	-4954192.970596
FMO2-HF: Nuclear repulsion	4817856.298475
FMO2-HF: Total energy	-136336.672121
FMO2-MP2: Total energy	-136738.098303

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.
-3.251	0.988	0.391	-1.305	-3.325	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 : 0.060 / q_NPA : 0.017

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	0.022	3.175	-2.589	-0.610	0.011	-0.805	-1.185	0.001
4	F	4	PHE	0	0.020	0.028	2.887	-1.015	0.406	0.378	-0.348	-1.451	0.000
5	F	5	ARG	1	0.984	0.982	3.564	-1.023	-0.482	0.004	-0.132	-0.413	0.000
6	F	6	TYR	0	-0.063	-0.041	5.206	0.214	0.315	-0.001	-0.005	-0.095	0.000
7	F	7	LEU	0	0.049	0.019	8.005	0.091	0.091	0.000	0.000	0.000	0.000
8	F	8	SER	0	-0.004	-0.008	7.299	0.115	0.115	0.000	0.000	0.000	0.000
9	F	9	ARG	1	0.924	0.958	8.887	-0.439	-0.439	0.000	0.000	0.000	0.000
10	F	10	GLU	-1	-0.829	-0.892	10.867	0.111	0.111	0.000	0.000	0.000	0.000
11	F	11	VAL	0	0.001	0.008	12.761	0.012	0.012	0.000	0.000	0.000	0.000
12	F	12	LEU	0	0.000	0.001	11.439	0.013	0.013	0.000	0.000	0.000	0.000
13	F	13	VAL	0	0.026	0.026	14.841	0.004	0.004	0.000	0.000	0.000	0.000
14	F	14	THR	0	-0.027	-0.022	16.794	-0.001	-0.001	0.000	0.000	0.000	0.000
15	F	15	MET	0	-0.006	-0.003	17.544	-0.005	-0.005	0.000	0.000	0.000	0.000
16	F	16	SER	0	-0.028	-0.012	18.154	0.000	0.000	0.000	0.000	0.000	0.000
17	F	17	ALA	0	0.000	0.006	20.675	0.000	0.000	0.000	0.000	0.000	0.000
18	F	18	VAL	0	-0.019	-0.010	22.624	-0.004	-0.004	0.000	0.000	0.000	0.000
19	F	19	SER	0	0.016	-0.021	22.571	-0.008	-0.008	0.000	0.000	0.000	0.000
20	F	20	ALA	0	-0.005	0.011	24.819	-0.001	-0.001	0.000	0.000	0.000	0.000
21	F	21	VAL	0	-0.002	0.002	26.667	-0.002	-0.002	0.000	0.000	0.000	0.000
22	F	22	LEU	0	0.005	-0.009	27.052	-0.003	-0.003	0.000	0.000	0.000	0.000
23	F	23	LEU	0	0.009	0.010	28.310	-0.003	-0.003	0.000	0.000	0.000	0.000
24	F	24	VAL	0	0.036	0.016	30.426	-0.001	-0.001	0.000	0.000	0.000	0.000
25	F	25	ILE	0	0.001	0.021	32.265	-0.002	-0.002	0.000	0.000	0.000	0.000
26	F	26	ILE	0	-0.017	-0.012	33.202	-0.002	-0.002	0.000	0.000	0.000	0.000
27	F	27	MET	0	-0.011	-0.006	33.345	-0.003	-0.003	0.000	0.000	0.000	0.000
28	F	28	SER	0	0.020	0.000	36.031	0.001	0.001	0.000	0.000	0.000	0.000
29	F	29	GLY	0	-0.025	-0.007	38.224	-0.001	-0.001	0.000	0.000	0.000	0.000
30	F	30	ARG	1	0.909	0.942	37.856	0.006	0.006	0.000	0.000	0.000	0.000
31	F	31	PHE	0	0.071	0.037	39.882	-0.001	-0.001	0.000	0.000	0.000	0.000
32	F	32	ILE	0	-0.004	-0.001	41.516	0.000	0.000	0.000	0.000	0.000	0.000
33	F	33	LYS	1	0.901	0.944	43.639	-0.003	-0.003	0.000	0.000	0.000	0.000
34	F	34	TYR	0	0.062	0.035	41.687	-0.002	-0.002	0.000	0.000	0.000	0.000
35	F	35	LEU	0	0.022	0.015	45.283	0.000	0.000	0.000	0.000	0.000	0.000
36	F	36	ALA	0	-0.025	-0.007	47.135	0.000	0.000	0.000	0.000	0.000	0.000
37	F	37	GLN	0	0.015	-0.002	47.805	0.000	0.000	0.000	0.000	0.000	0.000
38	F	38	ALA	0	0.003	0.006	49.048	0.000	0.000	0.000	0.000	0.000	0.000
39	F	39	ALA	0	-0.048	-0.019	50.925	0.001	0.001	0.000	0.000	0.000	0.000
40	F	40	GLN	0	-0.085	-0.050	52.136	0.000	0.000	0.000	0.000	0.000	0.000
41	F	41	GLY	0	0.035	0.017	54.593	0.000	0.000	0.000	0.000	0.000	0.000
42	F	42	LEU	0	-0.058	-0.017	54.384	0.000	0.000	0.000	0.000	0.000	0.000
43	F	43	LEU	0	0.024	0.023	51.798	0.000	0.000	0.000	0.000	0.000	0.000
44	F	44	ASP	-1	-0.820	-0.880	47.547	0.011	0.011	0.000	0.000	0.000	0.000
45	F	45	PRO	0	0.018	-0.003	49.074	0.001	0.001	0.000	0.000	0.000	0.000
46	F	46	GLY	0	-0.015	0.005	48.773	0.001	0.001	0.000	0.000	0.000	0.000
47	F	47	SER	0	-0.085	-0.078	45.233	0.002	0.002	0.000	0.000	0.000	0.000
48	F	48	LEU	0	0.094	0.046	44.003	-0.001	-0.001	0.000	0.000	0.000	0.000
49	F	49	PHE	0	-0.009	-0.011	37.437	0.000	0.000	0.000	0.000	0.000	0.000
50	F	50	LEU	0	0.029	0.007	39.840	0.001	0.001	0.000	0.000	0.000	0.000
51	F	51	ILE	0	0.024	0.025	40.342	-0.002	-0.002	0.000	0.000	0.000	0.000
52	F	52	MET	0	-0.036	-0.023	37.617	-0.003	-0.003	0.000	0.000	0.000	0.000
53	F	53	ALA	0	-0.029	-0.017	36.058	-0.001	-0.001	0.000	0.000	0.000	0.000
54	F	54	PHE	0	0.006	-0.001	35.718	0.000	0.000	0.000	0.000	0.000	0.000
55	F	55	ARG	1	0.876	0.937	36.760	0.002	0.002	0.000	0.000	0.000	0.000
56	F	56	ILE	0	0.008	0.021	30.958	-0.002	-0.002	0.000	0.000	0.000	0.000
57	F	57	PRO	0	0.007	0.007	30.581	-0.002	-0.002	0.000	0.000	0.000	0.000
58	F	58	GLY	0	0.023	0.006	31.062	-0.005	-0.005	0.000	0.000	0.000	0.000
59	F	59	PHE	0	-0.031	-0.029	32.481	-0.004	-0.004	0.000	0.000	0.000	0.000
60	F	60	LEU	0	0.053	0.011	25.542	-0.004	-0.004	0.000	0.000	0.000	0.000
61	F	61	GLN	0	0.026	0.029	27.199	-0.008	-0.008	0.000	0.000	0.000	0.000
62	F	62	LEU	0	0.012	0.004	27.575	-0.007	-0.007	0.000	0.000	0.000	0.000
63	F	63	ILE	0	-0.023	0.001	26.648	-0.004	-0.004	0.000	0.000	0.000	0.000
64	F	64	LEU	0	0.027	0.021	21.787	-0.002	-0.002	0.000	0.000	0.000	0.000
65	F	65	PRO	0	0.016	0.012	22.859	-0.006	-0.006	0.000	0.000	0.000	0.000
66	F	66	LEU	0	-0.017	0.004	23.414	-0.009	-0.009	0.000	0.000	0.000	0.000
67	F	67	GLY	0	0.040	0.008	23.544	-0.001	-0.001	0.000	0.000	0.000	0.000
68	F	68	LEU	0	0.007	0.003	16.712	0.004	0.004	0.000	0.000	0.000	0.000
69	F	69	PHE	0	-0.014	-0.002	20.077	-0.011	-0.011	0.000	0.000	0.000	0.000
70	F	70	LEU	0	0.032	-0.015	21.658	-0.005	-0.005	0.000	0.000	0.000	0.000
71	F	71	GLY	0	0.049	0.041	19.577	0.010	0.010	0.000	0.000	0.000	0.000
72	F	72	ILE	0	-0.015	-0.021	15.594	0.002	0.002	0.000	0.000	0.000	0.000
73	F	73	LEU	0	-0.055	-0.014	17.985	-0.003	-0.003	0.000	0.000	0.000	0.000
74	F	74	LEU	0	-0.017	-0.003	20.981	0.006	0.006	0.000	0.000	0.000	0.000
75	F	75	ALA	0	0.025	0.019	15.911	0.011	0.011	0.000	0.000	0.000	0.000
76	F	76	TYR	0	0.028	-0.023	11.797	-0.001	-0.001	0.000	0.000	0.000	0.000
77	F	77	GLY	0	0.025	0.005	16.985	0.005	0.005	0.000	0.000	0.000	0.000
78	F	78	ARG	1	0.855	0.913	17.861	-0.085	-0.085	0.000	0.000	0.000	0.000
79	F	79	LEU	0	0.056	0.030	12.141	-0.001	-0.001	0.000	0.000	0.000	0.000
80	F	80	TYR	0	-0.047	-0.032	16.597	0.006	0.006	0.000	0.000	0.000	0.000
81	F	81	LEU	0	-0.039	-0.021	18.856	0.007	0.007	0.000	0.000	0.000	0.000
82	F	82	GLU	-1	-0.943	-0.975	18.686	0.088	0.088	0.000	0.000	0.000	0.000
83	F	83	SER	0	-0.067	-0.029	18.459	0.015	0.015	0.000	0.000	0.000	0.000
84	F	84	GLU	-1	-0.758	-0.855	13.312	0.136	0.136	0.000	0.000	0.000	0.000
85	F	85	MET	0	-0.010	-0.016	13.267	-0.036	-0.036	0.000	0.000	0.000	0.000
86	F	86	THR	0	-0.010	0.000	14.386	-0.036	-0.036	0.000	0.000	0.000	0.000
87	F	87	VAL	0	0.057	0.026	12.954	-0.024	-0.024	0.000	0.000	0.000	0.000
88	F	88	LEU	0	-0.007	0.012	7.685	-0.006	-0.006	0.000	0.000	0.000	0.000
89	F	89	SER	0	-0.085	-0.067	11.005	-0.054	-0.054	0.000	0.000	0.000	0.000
90	F	90	ALA	0	-0.044	-0.008	13.389	-0.016	-0.016	0.000	0.000	0.000	0.000
91	F	91	THR	0	-0.004	0.006	9.922	0.037	0.037	0.000	0.000	0.000	0.000
92	F	92	GLY	0	0.037	0.021	11.601	-0.013	-0.013	0.000	0.000	0.000	0.000
93	F	93	MET	0	-0.100	-0.035	8.761	-0.162	-0.162	0.000	0.000	0.000	0.000
94	F	94	SER	0	0.027	0.007	10.559	0.052	0.052	0.000	0.000	0.000	0.000
95	F	95	GLN	0	0.124	0.046	12.534	-0.066	-0.066	0.000	0.000	0.000	0.000
96	F	96	LYS	1	0.952	0.976	14.506	0.322	0.322	0.000	0.000	0.000	0.000
97	F	97	ARG	1	0.942	0.983	7.019	0.912	0.912	0.000	0.000	0.000	0.000
98	F	98	LEU	0	0.015	0.012	9.752	-0.097	-0.097	0.000	0.000	0.000	0.000
99	F	99	LEU	0	0.017	0.009	11.285	0.015	0.015	0.000	0.000	0.000	0.000
100	F	100	GLY	0	0.007	0.009	10.933	0.031	0.031	0.000	0.000	0.000	0.000
101	F	101	TYR	0	-0.023	-0.041	4.172	-0.287	-0.090	-0.001	-0.015	-0.181	0.000
102	F	102	THR	0	0.022	0.027	8.688	0.066	0.066	0.000	0.000	0.000	0.000
103	F	103	MET	0	-0.001	0.016	12.050	0.082	0.082	0.000	0.000	0.000	0.000
104	F	104	ALA	0	0.003	0.009	9.015	0.044	0.044	0.000	0.000	0.000	0.000
105	F	105	PRO	0	0.006	-0.009	9.905	0.077	0.077	0.000	0.000	0.000	0.000
106	F	106	ALA	0	0.033	0.019	12.872	0.040	0.040	0.000	0.000	0.000	0.000
107	F	107	LEU	0	0.012	0.012	13.753	0.023	0.023	0.000	0.000	0.000	0.000
108	F	108	LEU	0	-0.013	-0.001	12.692	0.029	0.029	0.000	0.000	0.000	0.000
109	F	109	VAL	0	0.022	-0.005	15.547	0.018	0.018	0.000	0.000	0.000	0.000
110	F	110	ALA	0	0.001	0.014	18.106	0.011	0.011	0.000	0.000	0.000	0.000
111	F	111	ILE	0	0.011	-0.001	17.912	0.006	0.006	0.000	0.000	0.000	0.000
112	F	112	LEU	0	-0.038	-0.008	19.540	0.011	0.011	0.000	0.000	0.000	0.000
113	F	113	VAL	0	0.016	-0.016	21.654	0.006	0.006	0.000	0.000	0.000	0.000
114	F	114	ALA	0	0.014	0.015	23.161	0.001	0.001	0.000	0.000	0.000	0.000
115	F	115	TRP	0	0.038	0.005	23.043	0.000	0.000	0.000	0.000	0.000	0.000
116	F	116	LEU	0	-0.065	-0.017	25.641	0.005	0.005	0.000	0.000	0.000	0.000
117	F	117	SER	0	-0.078	-0.047	27.393	0.005	0.005	0.000	0.000	0.000	0.000
118	F	118	LEU	0	-0.009	-0.016	28.117	0.001	0.001	0.000	0.000	0.000	0.000
119	F	119	PHE	0	0.034	0.029	27.196	0.002	0.002	0.000	0.000	0.000	0.000
120	F	120	LEU	0	0.008	-0.008	28.305	0.004	0.004	0.000	0.000	0.000	0.000
121	F	121	ALA	0	-0.040	-0.012	31.948	0.003	0.003	0.000	0.000	0.000	0.000
122	F	122	PRO	0	0.055	0.029	33.845	0.003	0.003	0.000	0.000	0.000	0.000
123	F	123	GLN	0	0.043	0.030	33.644	0.000	0.000	0.000	0.000	0.000	0.000
124	F	124	GLY	0	-0.013	0.005	35.746	0.003	0.003	0.000	0.000	0.000	0.000
125	F	125	ILE	0	-0.033	-0.036	36.800	0.002	0.002	0.000	0.000	0.000	0.000
126	F	126	ASN	0	0.005	0.018	39.425	0.001	0.001	0.000	0.000	0.000	0.000
127	F	127	GLN	0	-0.011	-0.006	39.781	-0.001	-0.001	0.000	0.000	0.000	0.000
128	F	128	PHE	0	-0.035	-0.018	41.120	0.001	0.001	0.000	0.000	0.000	0.000
129	F	129	ALA	0	0.035	0.022	42.779	0.000	0.000	0.000	0.000	0.000	0.000
130	F	130	LEU	0	0.003	0.011	44.734	0.000	0.000	0.000	0.000	0.000	0.000
131	F	131	LEU	0	-0.011	-0.016	44.252	0.001	0.001	0.000	0.000	0.000	0.000
132	F	132	LEU	0	-0.010	0.009	46.598	0.000	0.000	0.000	0.000	0.000	0.000
133	F	133	ASN	0	-0.020	-0.025	48.357	-0.001	-0.001	0.000	0.000	0.000	0.000
134	F	134	LYS	1	0.927	0.982	50.579	0.000	0.000	0.000	0.000	0.000	0.000
135	F	135	GLN	0	-0.015	-0.025	50.098	-0.001	-0.001	0.000	0.000	0.000	0.000
136	F	136	ASP	-1	-0.805	-0.909	51.023	0.000	0.000	0.000	0.000	0.000	0.000
137	F	137	THR	0	-0.090	-0.019	53.605	-0.001	-0.001	0.000	0.000	0.000	0.000
138	F	138	LEU	0	-0.092	-0.049	55.997	0.000	0.000	0.000	0.000	0.000	0.000
139	F	139	THR	0	-0.049	-0.053	55.158	0.001	0.001	0.000	0.000	0.000	0.000
140	F	140	GLU	-1	-1.007	-0.978	53.165	-0.005	-0.005	0.000	0.000	0.000	0.000
141	F	141	PHE	0	-0.087	-0.046	56.369	-0.001	-0.001	0.000	0.000	0.000	0.000
142	F	142	ASP	-1	-0.779	-0.885	57.708	-0.005	-0.005	0.000	0.000	0.000	0.000
143	F	143	THR	0	-0.085	-0.030	59.716	-0.001	-0.001	0.000	0.000	0.000	0.000
144	F	144	LEU	0	-0.043	-0.020	63.246	0.000	0.000	0.000	0.000	0.000	0.000
145	F	145	VAL	0	0.009	0.016	65.995	0.000	0.000	0.000	0.000	0.000	0.000
146	F	146	PRO	0	0.030	0.020	67.884	0.000	0.000	0.000	0.000	0.000	0.000
147	F	147	GLY	0	-0.003	0.002	68.873	0.000	0.000	0.000	0.000	0.000	0.000
148	F	148	ARG	1	0.856	0.899	69.269	0.004	0.004	0.000	0.000	0.000	0.000
149	F	149	PHE	0	-0.032	-0.020	67.622	0.000	0.000	0.000	0.000	0.000	0.000
150	F	150	GLN	0	0.040	0.027	61.771	-0.001	-0.001	0.000	0.000	0.000	0.000
151	F	151	ALA	0	-0.001	-0.011	61.544	-0.001	-0.001	0.000	0.000	0.000	0.000
152	F	152	MET	0	-0.032	-0.015	57.511	0.000	0.000	0.000	0.000	0.000	0.000
153	F	153	ARG	1	0.874	0.917	52.573	0.012	0.012	0.000	0.000	0.000	0.000
154	F	154	ASP	-1	-0.850	-0.906	54.668	-0.018	-0.018	0.000	0.000	0.000	0.000
155	F	155	GLY	0	-0.017	-0.006	56.706	0.000	0.000	0.000	0.000	0.000	0.000
156	F	156	THR	0	-0.055	-0.015	58.330	0.000	0.000	0.000	0.000	0.000	0.000
157	F	157	ARG	1	0.872	0.917	60.393	0.012	0.012	0.000	0.000	0.000	0.000
158	F	158	VAL	0	0.003	0.000	62.704	0.000	0.000	0.000	0.000	0.000	0.000
159	F	159	THR	0	0.002	0.012	65.205	-0.001	-0.001	0.000	0.000	0.000	0.000
160	F	160	TYR	0	-0.066	-0.034	66.913	0.000	0.000	0.000	0.000	0.000	0.000
161	F	161	THR	0	-0.061	-0.042	69.992	0.000	0.000	0.000	0.000	0.000	0.000
162	F	162	GLU	-1	-0.784	-0.873	72.074	-0.004	-0.004	0.000	0.000	0.000	0.000
163	F	163	GLU	-1	-0.880	-0.946	73.645	-0.002	-0.002	0.000	0.000	0.000	0.000
164	F	164	LEU	0	-0.071	-0.024	67.279	-0.001	-0.001	0.000	0.000	0.000	0.000
165	F	165	SER	0	0.005	-0.031	71.370	0.000	0.000	0.000	0.000	0.000	0.000
166	F	166	LYS	1	0.876	0.919	71.208	0.001	0.001	0.000	0.000	0.000	0.000
167	F	167	ASP	-1	-0.879	-0.926	69.368	-0.001	-0.001	0.000	0.000	0.000	0.000
168	F	168	ARG	1	0.928	0.965	64.057	0.000	0.000	0.000	0.000	0.000	0.000
169	F	169	GLY	0	0.048	0.016	67.199	0.000	0.000	0.000	0.000	0.000	0.000
170	F	170	GLU	-1	-0.871	-0.907	69.066	-0.004	-0.004	0.000	0.000	0.000	0.000
171	F	171	LEU	0	-0.028	-0.013	68.923	0.000	0.000	0.000	0.000	0.000	0.000
172	F	172	ALA	0	0.045	0.004	73.152	0.000	0.000	0.000	0.000	0.000	0.000
173	F	173	GLY	0	0.020	0.022	75.440	0.000	0.000	0.000	0.000	0.000	0.000
174	F	174	ILE	0	-0.038	-0.013	71.093	0.000	0.000	0.000	0.000	0.000	0.000
175	F	175	PHE	0	0.000	-0.023	70.937	0.000	0.000	0.000	0.000	0.000	0.000
176	F	176	ILE	0	-0.053	-0.031	66.800	0.000	0.000	0.000	0.000	0.000	0.000
177	F	177	SER	0	0.030	0.022	67.670	0.000	0.000	0.000	0.000	0.000	0.000
178	F	178	GLN	0	0.010	-0.001	63.934	0.000	0.000	0.000	0.000	0.000	0.000
179	F	179	LYS	1	0.813	0.916	62.345	0.018	0.018	0.000	0.000	0.000	0.000
180	F	180	ASP	-1	-0.817	-0.913	61.421	-0.019	-0.019	0.000	0.000	0.000	0.000
181	F	181	LEU	0	-0.009	0.015	56.745	-0.001	-0.001	0.000	0.000	0.000	0.000
182	F	182	ASN	0	-0.128	-0.102	55.615	-0.001	-0.001	0.000	0.000	0.000	0.000
183	F	183	SER	-1	-0.773	-0.843	58.950	-0.019	-0.019	0.000	0.000	0.000	0.000
184	F	184	SER	0	-0.042	-0.036	57.860	0.000	0.000	0.000	0.000	0.000	0.000
185	F	185	ASN	0	0.042	-0.004	59.991	0.001	0.001	0.000	0.000	0.000	0.000
186	F	186	GLN	0	-0.099	-0.059	61.152	0.000	0.000	0.000	0.000	0.000	0.000
187	F	187	GLU	-1	-0.827	-0.912	63.235	-0.020	-0.020	0.000	0.000	0.000	0.000
188	F	188	ARG	1	0.922	0.994	64.917	0.018	0.018	0.000	0.000	0.000	0.000
189	F	189	GLY	0	-0.087	-0.048	65.939	0.001	0.001	0.000	0.000	0.000	0.000
190	F	190	ILE	0	-0.003	0.003	67.207	0.000	0.000	0.000	0.000	0.000	0.000
191	F	191	SER	0	-0.015	-0.020	67.409	0.000	0.000	0.000	0.000	0.000	0.000
192	F	192	ILE	0	-0.013	-0.014	69.237	0.000	0.000	0.000	0.000	0.000	0.000
193	F	193	LEU	0	-0.048	-0.020	69.797	0.000	0.000	0.000	0.000	0.000	0.000
194	F	194	VAL	0	0.028	0.022	73.311	0.000	0.000	0.000	0.000	0.000	0.000
195	F	195	ALA	0	0.033	0.010	75.028	0.000	0.000	0.000	0.000	0.000	0.000
196	F	196	GLU	-1	-0.819	-0.867	77.015	-0.005	-0.005	0.000	0.000	0.000	0.000
197	F	197	LYS	1	0.902	0.939	77.278	0.005	0.005	0.000	0.000	0.000	0.000
198	F	198	GLY	0	0.015	0.002	73.207	-0.001	-0.001	0.000	0.000	0.000	0.000
199	F	199	THR	0	-0.035	-0.010	71.938	0.001	0.001	0.000	0.000	0.000	0.000
200	F	200	GLN	0	-0.081	-0.038	64.772	-0.001	-0.001	0.000	0.000	0.000	0.000
201	F	201	ASN	0	0.033	0.012	65.171	0.001	0.001	0.000	0.000	0.000	0.000
202	F	202	ILE	0	0.037	0.015	60.981	-0.001	-0.001	0.000	0.000	0.000	0.000
203	F	203	GLN	0	-0.021	0.010	57.767	0.001	0.001	0.000	0.000	0.000	0.000
204	F	204	ALA	0	0.000	-0.004	57.709	0.000	0.000	0.000	0.000	0.000	0.000
205	F	205	ASP	-1	-0.967	-0.987	52.650	-0.011	-0.011	0.000	0.000	0.000	0.000
206	F	206	GLY	0	0.046	0.020	53.641	0.000	0.000	0.000	0.000	0.000	0.000
207	F	207	SER	0	-0.080	-0.043	55.719	-0.001	-0.001	0.000	0.000	0.000	0.000
208	F	208	ARG	1	0.931	0.969	57.681	0.010	0.010	0.000	0.000	0.000	0.000
209	F	209	TYR	0	-0.002	-0.015	61.480	-0.001	-0.001	0.000	0.000	0.000	0.000
210	F	210	LEU	0	0.006	0.017	64.418	0.001	0.001	0.000	0.000	0.000	0.000
211	F	211	ILE	0	-0.009	-0.004	67.872	-0.001	-0.001	0.000	0.000	0.000	0.000
212	F	212	LEU	0	0.009	0.002	71.310	0.001	0.001	0.000	0.000	0.000	0.000
213	F	213	HIS	0	-0.013	-0.031	74.073	0.000	0.000	0.000	0.000	0.000	0.000
214	F	214	ASN	0	-0.047	-0.029	77.756	0.000	0.000	0.000	0.000	0.000	0.000
215	F	215	GLY	0	0.026	0.016	77.363	0.000	0.000	0.000	0.000	0.000	0.000
216	F	216	TYR	0	-0.032	-0.014	77.213	0.000	0.000	0.000	0.000	0.000	0.000
217	F	217	ARG	1	0.867	0.932	68.572	0.014	0.014	0.000	0.000	0.000	0.000
218	F	218	TYR	0	-0.015	-0.003	74.133	0.000	0.000	0.000	0.000	0.000	0.000
219	F	219	ASP	-1	-0.859	-0.926	70.441	-0.016	-0.016	0.000	0.000	0.000	0.000
220	F	220	GLY	0	0.068	0.037	72.639	0.000	0.000	0.000	0.000	0.000	0.000
221	F	221	ASN	0	-0.040	-0.011	68.924	0.000	0.000	0.000	0.000	0.000	0.000
222	F	222	PRO	0	0.048	0.016	71.847	0.000	0.000	0.000	0.000	0.000	0.000
223	F	223	GLY	0	0.004	0.001	74.505	0.000	0.000	0.000	0.000	0.000	0.000
224	F	224	GLN	0	-0.025	-0.019	72.331	0.000	0.000	0.000	0.000	0.000	0.000
225	F	225	ALA	0	0.013	0.018	76.371	0.000	0.000	0.000	0.000	0.000	0.000
226	F	226	ASN	0	-0.031	-0.001	74.100	0.000	0.000	0.000	0.000	0.000	0.000
227	F	227	TYR	0	0.025	-0.002	74.389	0.000	0.000	0.000	0.000	0.000	0.000
228	F	228	ARG	1	0.887	0.955	71.547	0.015	0.015	0.000	0.000	0.000	0.000
229	F	229	ALA	0	0.023	0.008	77.655	0.000	0.000	0.000	0.000	0.000	0.000
230	F	230	ILE	0	-0.010	-0.014	74.872	0.000	0.000	0.000	0.000	0.000	0.000
231	F	231	GLN	0	0.046	0.041	78.832	0.000	0.000	0.000	0.000	0.000	0.000
232	F	232	TYR	0	-0.032	-0.033	75.225	0.000	0.000	0.000	0.000	0.000	0.000
233	F	233	ASP	-1	-0.817	-0.916	79.648	-0.008	-0.008	0.000	0.000	0.000	0.000
234	F	234	THR	0	-0.029	-0.017	76.294	0.000	0.000	0.000	0.000	0.000	0.000
235	F	235	TYR	0	-0.016	-0.010	70.140	-0.001	-0.001	0.000	0.000	0.000	0.000
236	F	236	GLY	0	0.017	0.020	70.094	0.001	0.001	0.000	0.000	0.000	0.000
237	F	237	VAL	0	-0.039	-0.013	66.363	-0.001	-0.001	0.000	0.000	0.000	0.000
238	F	238	MET	0	0.026	0.014	59.186	0.001	0.001	0.000	0.000	0.000	0.000
239	F	239	LEU	0	-0.045	-0.014	61.634	-0.001	-0.001	0.000	0.000	0.000	0.000
240	F	240	PRO	0	0.005	-0.006	56.222	0.000	0.000	0.000	0.000	0.000	0.000
241	F	241	LYS	1	0.999	0.996	49.737	0.018	0.018	0.000	0.000	0.000	0.000
242	F	242	PRO	0	0.083	0.050	54.361	-0.002	-0.002	0.000	0.000	0.000	0.000
243	F	252	ASP	-1	-0.845	-0.933	42.272	-0.022	-0.022	0.000	0.000	0.000	0.000
244	F	253	ALA	0	-0.061	-0.046	43.853	0.000	0.000	0.000	0.000	0.000	0.000
245	F	254	VAL	0	-0.038	-0.010	41.349	-0.001	-0.001	0.000	0.000	0.000	0.000
246	F	255	PRO	0	-0.031	-0.027	38.213	-0.002	-0.002	0.000	0.000	0.000	0.000
247	F	256	THR	0	0.006	0.006	39.941	0.002	0.002	0.000	0.000	0.000	0.000
248	F	257	ALA	0	0.040	0.012	38.125	0.002	0.002	0.000	0.000	0.000	0.000
249	F	258	ASP	-1	-0.901	-0.944	33.813	-0.040	-0.040	0.000	0.000	0.000	0.000
250	F	259	LEU	0	-0.040	-0.018	36.470	-0.002	-0.002	0.000	0.000	0.000	0.000
251	F	260	PHE	0	0.004	-0.016	31.610	-0.002	-0.002	0.000	0.000	0.000	0.000
252	F	261	GLY	0	-0.017	-0.025	37.452	0.003	0.003	0.000	0.000	0.000	0.000
253	F	262	SER	0	0.014	0.018	39.403	-0.001	-0.001	0.000	0.000	0.000	0.000
254	F	263	ASP	-1	-0.850	-0.930	42.935	-0.042	-0.042	0.000	0.000	0.000	0.000
255	F	264	ASN	0	-0.054	-0.017	44.941	0.000	0.000	0.000	0.000	0.000	0.000
256	F	265	PRO	0	0.061	0.020	43.747	-0.002	-0.002	0.000	0.000	0.000	0.000
257	F	266	ARG	1	0.919	0.944	42.592	0.031	0.031	0.000	0.000	0.000	0.000
258	F	267	TYR	0	0.016	0.007	40.954	-0.001	-0.001	0.000	0.000	0.000	0.000
259	F	268	GLN	0	-0.012	0.010	38.850	-0.005	-0.005	0.000	0.000	0.000	0.000
260	F	269	ALA	0	0.022	0.017	37.722	-0.004	-0.004	0.000	0.000	0.000	0.000
261	F	270	GLU	-1	-0.829	-0.917	37.053	-0.041	-0.041	0.000	0.000	0.000	0.000
262	F	271	LEU	0	0.011	0.023	33.119	-0.001	-0.001	0.000	0.000	0.000	0.000
263	F	272	GLN	0	-0.037	-0.037	33.259	-0.002	-0.002	0.000	0.000	0.000	0.000
264	F	273	TRP	0	-0.004	-0.019	32.519	-0.006	-0.006	0.000	0.000	0.000	0.000
265	F	274	ARG	1	0.815	0.897	31.496	0.034	0.034	0.000	0.000	0.000	0.000
266	F	275	LEU	0	0.011	0.000	27.839	-0.003	-0.003	0.000	0.000	0.000	0.000
267	F	276	SER	0	-0.051	-0.031	28.100	-0.007	-0.007	0.000	0.000	0.000	0.000
268	F	277	THR	0	0.034	0.002	26.913	-0.008	-0.008	0.000	0.000	0.000	0.000
269	F	278	PRO	0	0.026	0.010	22.977	-0.005	-0.005	0.000	0.000	0.000	0.000
270	F	279	LEU	0	0.017	0.017	22.920	-0.015	-0.015	0.000	0.000	0.000	0.000
271	F	280	LEU	0	-0.007	0.006	24.259	-0.010	-0.010	0.000	0.000	0.000	0.000
272	F	281	VAL	0	0.013	0.008	19.939	-0.002	-0.002	0.000	0.000	0.000	0.000
273	F	282	PHE	0	0.001	0.010	16.891	-0.012	-0.012	0.000	0.000	0.000	0.000
274	F	283	VAL	0	-0.009	0.005	20.797	-0.015	-0.015	0.000	0.000	0.000	0.000
275	F	284	VAL	0	0.004	-0.010	22.364	-0.004	-0.004	0.000	0.000	0.000	0.000
276	F	285	THR	0	-0.028	-0.029	16.555	0.000	0.000	0.000	0.000	0.000	0.000
277	F	286	LEU	0	-0.062	-0.024	18.942	-0.018	-0.018	0.000	0.000	0.000	0.000
278	F	287	LEU	0	-0.027	-0.016	20.245	0.000	0.000	0.000	0.000	0.000	0.000
279	F	288	ALA	0	-0.014	-0.013	20.200	0.004	0.004	0.000	0.000	0.000	0.000
280	F	289	VAL	0	0.008	0.016	15.708	0.003	0.003	0.000	0.000	0.000	0.000
281	F	290	PRO	0	-0.017	-0.008	18.225	0.006	0.006	0.000	0.000	0.000	0.000
282	F	291	LEU	0	-0.009	0.006	20.727	0.017	0.017	0.000	0.000	0.000	0.000
283	F	292	SER	0	0.011	-0.006	18.801	0.017	0.017	0.000	0.000	0.000	0.000
284	F	293	ARG	1	0.902	0.957	20.034	0.124	0.124	0.000	0.000	0.000	0.000
285	F	294	VAL	0	-0.054	-0.023	21.842	0.007	0.007	0.000	0.000	0.000	0.000
286	F	295	ASN	0	0.035	0.009	21.407	0.013	0.013	0.000	0.000	0.000	0.000
287	F	296	PRO	0	-0.037	-0.021	22.912	0.008	0.008	0.000	0.000	0.000	0.000
288	F	297	ARG	1	0.942	0.987	23.457	-0.016	-0.016	0.000	0.000	0.000	0.000
289	F	298	GLN	0	0.037	0.018	26.388	0.002	0.002	0.000	0.000	0.000	0.000
290	F	299	GLY	0	0.020	0.000	27.685	0.001	0.001	0.000	0.000	0.000	0.000
291	F	300	ARG	1	0.873	0.952	21.482	-0.022	-0.022	0.000	0.000	0.000	0.000
292	F	301	PHE	0	0.038	-0.005	25.947	-0.005	-0.005	0.000	0.000	0.000	0.000
293	F	302	LEU	0	0.010	0.017	28.612	-0.001	-0.001	0.000	0.000	0.000	0.000
294	F	303	LYS	1	0.952	0.971	25.211	0.061	0.061	0.000	0.000	0.000	0.000
295	F	304	LEU	0	0.024	0.028	25.367	-0.005	-0.005	0.000	0.000	0.000	0.000
296	F	305	LEU	0	0.081	0.037	28.532	-0.002	-0.002	0.000	0.000	0.000	0.000
297	F	306	PRO	0	0.010	-0.004	30.409	-0.002	-0.002	0.000	0.000	0.000	0.000
298	F	307	ALA	0	0.008	0.021	26.635	-0.005	-0.005	0.000	0.000	0.000	0.000
299	F	308	ILE	0	0.022	0.006	28.639	-0.003	-0.003	0.000	0.000	0.000	0.000
300	F	309	LEU	0	0.004	-0.001	30.682	-0.001	-0.001	0.000	0.000	0.000	0.000
301	F	310	LEU	0	0.006	0.013	28.662	-0.002	-0.002	0.000	0.000	0.000	0.000
302	F	311	TYR	0	-0.020	-0.026	27.407	-0.006	-0.006	0.000	0.000	0.000	0.000
303	F	312	MET	0	-0.019	-0.014	30.354	0.001	0.001	0.000	0.000	0.000	0.000
304	F	313	GLY	0	0.007	0.009	33.826	0.001	0.001	0.000	0.000	0.000	0.000
305	F	314	TYR	0	-0.020	-0.017	26.850	-0.006	-0.006	0.000	0.000	0.000	0.000
306	F	315	LEU	0	0.014	-0.003	30.608	0.000	0.000	0.000	0.000	0.000	0.000
307	F	316	ALA	0	0.015	0.008	33.289	0.001	0.001	0.000	0.000	0.000	0.000
308	F	317	LEU	0	0.005	0.008	35.935	0.001	0.001	0.000	0.000	0.000	0.000
309	F	318	LEU	0	-0.009	-0.004	31.607	0.000	0.000	0.000	0.000	0.000	0.000
310	F	319	ILE	0	-0.001	-0.004	35.583	0.001	0.001	0.000	0.000	0.000	0.000
311	F	320	ALA	0	-0.012	0.006	38.029	0.002	0.002	0.000	0.000	0.000	0.000
312	F	321	VAL	0	-0.018	-0.016	37.262	0.001	0.001	0.000	0.000	0.000	0.000
313	F	322	ARG	1	0.964	0.980	37.315	0.041	0.041	0.000	0.000	0.000	0.000
314	F	323	GLY	0	-0.050	-0.014	39.489	0.002	0.002	0.000	0.000	0.000	0.000
315	F	324	GLN	0	-0.029	-0.023	42.940	0.002	0.002	0.000	0.000	0.000	0.000
316	F	325	LEU	0	-0.031	-0.004	38.765	-0.001	-0.001	0.000	0.000	0.000	0.000
317	F	326	ASP	-1	-0.832	-0.909	42.920	-0.040	-0.040	0.000	0.000	0.000	0.000
318	F	327	LYS	1	0.927	0.940	45.715	0.031	0.031	0.000	0.000	0.000	0.000
319	F	328	GLY	0	0.048	0.042	47.078	0.001	0.001	0.000	0.000	0.000	0.000
320	F	329	LYS	1	0.915	0.971	46.669	0.049	0.049	0.000	0.000	0.000	0.000
321	F	330	ILE	0	0.022	0.019	41.071	-0.002	-0.002	0.000	0.000	0.000	0.000
322	F	331	PRO	0	0.003	-0.011	41.908	0.000	0.000	0.000	0.000	0.000	0.000
323	F	332	MET	0	0.088	0.041	39.090	-0.002	-0.002	0.000	0.000	0.000	0.000
324	F	333	ALA	0	-0.013	0.010	36.625	-0.003	-0.003	0.000	0.000	0.000	0.000
325	F	334	ILE	0	-0.042	-0.023	36.501	-0.005	-0.005	0.000	0.000	0.000	0.000
326	F	335	GLY	0	0.076	0.027	36.755	-0.003	-0.003	0.000	0.000	0.000	0.000
327	F	336	LEU	0	0.043	0.024	33.373	-0.002	-0.002	0.000	0.000	0.000	0.000
328	F	337	TRP	0	0.012	-0.003	30.876	-0.005	-0.005	0.000	0.000	0.000	0.000
329	F	338	TRP	0	0.015	0.023	32.612	-0.005	-0.005	0.000	0.000	0.000	0.000
330	F	339	VAL	0	0.018	0.011	32.447	-0.002	-0.002	0.000	0.000	0.000	0.000
331	F	340	HIS	0	-0.010	0.004	27.434	0.003	0.003	0.000	0.000	0.000	0.000
332	F	341	GLY	0	0.030	0.017	28.909	-0.010	-0.010	0.000	0.000	0.000	0.000
333	F	342	LEU	0	0.002	0.014	30.875	-0.004	-0.004	0.000	0.000	0.000	0.000
334	F	343	PHE	0	0.011	-0.007	28.394	-0.003	-0.003	0.000	0.000	0.000	0.000
335	F	344	LEU	0	0.009	0.012	24.319	-0.008	-0.008	0.000	0.000	0.000	0.000
336	F	345	ALA	0	0.013	0.007	26.586	-0.011	-0.011	0.000	0.000	0.000	0.000
337	F	346	ILE	0	-0.014	-0.002	27.837	-0.002	-0.002	0.000	0.000	0.000	0.000
338	F	347	GLY	0	0.029	0.008	24.387	-0.002	-0.002	0.000	0.000	0.000	0.000
339	F	348	LEU	0	-0.022	-0.024	23.431	-0.015	-0.015	0.000	0.000	0.000	0.000
340	F	349	LEU	0	-0.006	0.004	25.069	-0.007	-0.007	0.000	0.000	0.000	0.000
341	F	350	LEU	0	-0.007	-0.015	24.353	0.000	0.000	0.000	0.000	0.000	0.000
342	F	351	PHE	0	-0.059	-0.022	16.963	-0.013	-0.013	0.000	0.000	0.000	0.000
343	F	352	TYR	0	-0.048	-0.044	21.341	-0.026	-0.026	0.000	0.000	0.000	0.000
344	F	353	TRP	0	0.064	0.036	24.453	0.010	0.010	0.000	0.000	0.000	0.000
345	F	354	GLU	-1	-0.805	-0.895	23.054	-0.119	-0.119	0.000	0.000	0.000	0.000
346	F	355	PRO	0	-0.032	-0.021	21.675	0.004	0.004	0.000	0.000	0.000	0.000
347	F	356	LEU	0	0.017	0.026	24.399	0.002	0.002	0.000	0.000	0.000	0.000
348	F	357	ARG	1	0.908	0.944	26.786	0.108	0.108	0.000	0.000	0.000	0.000
349	F	358	LEU	0	-0.004	-0.005	22.999	0.003	0.003	0.000	0.000	0.000	0.000
350	F	359	LYS	1	0.923	0.964	24.492	0.181	0.181	0.000	0.000	0.000	0.000
351	F	360	LEU	0	0.001	0.005	28.089	0.003	0.003	0.000	0.000	0.000	0.000
352	F	361	ALA	0	-0.033	0.001	29.912	0.006	0.006	0.000	0.000	0.000	0.000
353	F	362	SER	0	-0.054	-0.024	29.712	0.004	0.004	0.000	0.000	0.000	0.000

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