FMO DATABASE

FMODB ID: 4L97N

Calculation Name: 5W7I-A-Xray372

Preferred Name: Synaptosomal nerve-associated protein 25 (SNAP-25)

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5W7I

Chain ID: A

ChEMBL ID: CHEMBL2364159

UniProt ID: P60880

Base Structure: X-ray

Registration Date: 2023-09-26

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	229
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2674000.066552
FMO2-HF: Nuclear repulsion	2583588.91711
FMO2-HF: Total energy	-90411.149442
FMO2-MP2: Total energy	-90672.869279

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:53:ILE)

Summations of interaction energy for fragment #1(A:53:ILE)

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.
-3.678	-1.034	0.506	-1.189	-1.962	-0.006

Interaction energy analysis for fragmet #1(A:53:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.044

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	55	ASP	-1	-0.812	-0.878	2.866	-5.341	-2.873	0.505	-1.162	-1.811	-0.006
4	A	56	TYR	0	-0.010	-0.024	4.114	0.651	0.827	0.001	-0.027	-0.151	0.000
5	A	57	SER	0	-0.028	-0.028	7.303	0.511	0.511	0.000	0.000	0.000	0.000
6	A	58	THR	0	-0.011	-0.023	8.609	0.246	0.246	0.000	0.000	0.000	0.000
7	A	59	TRP	0	-0.120	-0.069	8.149	0.260	0.260	0.000	0.000	0.000	0.000
8	A	60	ASP	-1	-0.782	-0.882	12.282	-0.164	-0.164	0.000	0.000	0.000	0.000
9	A	61	ILE	0	0.069	0.018	15.348	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	62	VAL	0	-0.007	0.031	17.681	0.003	0.003	0.000	0.000	0.000	0.000
11	A	63	LYS	1	0.945	0.983	10.405	0.034	0.034	0.000	0.000	0.000	0.000
12	A	64	ALA	0	0.009	-0.001	13.488	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	65	THR	0	-0.011	-0.020	14.440	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	66	GLN	0	-0.039	-0.015	17.195	0.013	0.013	0.000	0.000	0.000	0.000
15	A	67	TYR	0	0.000	-0.007	12.243	0.024	0.024	0.000	0.000	0.000	0.000
16	A	68	GLY	0	-0.028	-0.009	14.570	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	69	ILE	0	-0.026	-0.004	10.347	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	70	TYR	0	-0.018	-0.019	13.313	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	71	GLU	-1	-0.834	-0.944	13.380	-0.344	-0.344	0.000	0.000	0.000	0.000
20	A	72	ARG	1	0.793	0.910	11.507	0.609	0.609	0.000	0.000	0.000	0.000
21	A	73	CYS	0	-0.024	-0.020	13.572	0.033	0.033	0.000	0.000	0.000	0.000
22	A	74	ARG	1	0.940	0.989	17.061	0.281	0.281	0.000	0.000	0.000	0.000
23	A	75	GLU	-1	-0.865	-0.923	12.954	-0.624	-0.624	0.000	0.000	0.000	0.000
24	A	76	LEU	0	-0.019	-0.007	15.429	0.032	0.032	0.000	0.000	0.000	0.000
25	A	77	VAL	0	-0.019	-0.009	18.706	0.032	0.032	0.000	0.000	0.000	0.000
26	A	78	GLU	-1	-0.858	-0.903	21.259	-0.177	-0.177	0.000	0.000	0.000	0.000
27	A	79	ALA	0	-0.047	-0.011	20.288	0.010	0.010	0.000	0.000	0.000	0.000
28	A	80	GLY	0	-0.023	-0.012	22.264	0.012	0.012	0.000	0.000	0.000	0.000
29	A	81	TYR	0	-0.062	-0.023	22.137	0.017	0.017	0.000	0.000	0.000	0.000
30	A	82	ASP	-1	-0.800	-0.909	24.098	-0.105	-0.105	0.000	0.000	0.000	0.000
31	A	83	VAL	0	-0.018	-0.023	24.064	0.004	0.004	0.000	0.000	0.000	0.000
32	A	84	ARG	1	0.817	0.904	26.208	0.086	0.086	0.000	0.000	0.000	0.000
33	A	85	GLN	0	-0.048	-0.009	26.022	0.012	0.012	0.000	0.000	0.000	0.000
34	A	86	PRO	0	-0.019	-0.002	27.056	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	87	ASP	-1	-0.724	-0.866	24.505	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	88	LYS	1	0.756	0.843	22.913	0.020	0.020	0.000	0.000	0.000	0.000
37	A	89	GLU	-1	-0.853	-0.908	25.337	0.018	0.018	0.000	0.000	0.000	0.000
38	A	90	ASN	0	-0.022	-0.012	29.321	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	91	VAL	0	0.013	0.025	26.328	0.001	0.001	0.000	0.000	0.000	0.000
40	A	92	THR	0	0.025	-0.014	26.942	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	93	LEU	0	0.042	0.010	21.559	0.004	0.004	0.000	0.000	0.000	0.000
42	A	94	LEU	0	0.031	0.023	23.771	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	95	HIS	0	0.009	0.032	26.397	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	96	TRP	0	0.028	0.006	21.586	0.008	0.008	0.000	0.000	0.000	0.000
45	A	97	ALA	0	0.020	0.007	21.771	0.002	0.002	0.000	0.000	0.000	0.000
46	A	98	ALA	0	-0.013	-0.005	22.804	0.004	0.004	0.000	0.000	0.000	0.000
47	A	99	ILE	0	0.014	0.004	23.934	0.005	0.005	0.000	0.000	0.000	0.000
48	A	100	ASN	0	-0.032	-0.019	19.960	0.026	0.026	0.000	0.000	0.000	0.000
49	A	101	ASN	0	0.015	0.003	21.131	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	102	ARG	1	0.879	0.954	17.124	0.061	0.061	0.000	0.000	0.000	0.000
51	A	103	ILE	0	-0.009	-0.023	21.590	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	104	ASP	-1	-0.807	-0.901	21.243	-0.129	-0.129	0.000	0.000	0.000	0.000
53	A	105	LEU	0	0.016	0.022	17.619	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	106	VAL	0	-0.008	-0.003	21.876	0.003	0.003	0.000	0.000	0.000	0.000
55	A	107	LYS	1	0.831	0.908	25.171	0.113	0.113	0.000	0.000	0.000	0.000
56	A	108	TYR	0	-0.043	-0.033	21.422	0.001	0.001	0.000	0.000	0.000	0.000
57	A	109	TYR	0	0.061	0.000	20.088	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	110	ILE	0	0.018	0.015	25.898	0.006	0.006	0.000	0.000	0.000	0.000
59	A	111	SER	0	-0.105	-0.057	27.174	0.001	0.001	0.000	0.000	0.000	0.000
60	A	112	LYS	1	0.816	0.901	25.083	0.170	0.170	0.000	0.000	0.000	0.000
61	A	113	GLY	0	0.030	0.020	28.519	0.001	0.001	0.000	0.000	0.000	0.000
62	A	114	ALA	0	-0.028	-0.016	28.209	0.007	0.007	0.000	0.000	0.000	0.000
63	A	115	ILE	0	-0.025	-0.016	30.365	0.003	0.003	0.000	0.000	0.000	0.000
64	A	116	VAL	0	0.019	-0.003	32.233	0.002	0.002	0.000	0.000	0.000	0.000
65	A	117	ASP	-1	-0.769	-0.891	32.849	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	118	GLN	0	-0.069	-0.035	32.472	0.002	0.002	0.000	0.000	0.000	0.000
67	A	119	LEU	0	-0.004	-0.009	33.539	0.001	0.001	0.000	0.000	0.000	0.000
68	A	120	GLY	0	0.012	-0.005	32.195	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	121	GLY	0	0.022	0.015	31.794	0.004	0.004	0.000	0.000	0.000	0.000
70	A	122	ASP	-1	-0.899	-0.942	32.347	0.014	0.014	0.000	0.000	0.000	0.000
71	A	123	LEU	0	-0.039	-0.019	33.526	0.000	0.000	0.000	0.000	0.000	0.000
72	A	124	ASN	0	-0.002	0.003	35.958	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	125	SER	0	0.028	-0.003	34.100	0.000	0.000	0.000	0.000	0.000	0.000
74	A	126	THR	0	-0.022	-0.001	33.754	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	127	PRO	0	0.012	-0.006	29.117	0.005	0.005	0.000	0.000	0.000	0.000
76	A	128	LEU	0	0.031	0.027	30.646	0.002	0.002	0.000	0.000	0.000	0.000
77	A	129	HIS	0	0.033	0.020	33.196	0.003	0.003	0.000	0.000	0.000	0.000
78	A	130	TRP	0	0.019	0.007	26.468	0.004	0.004	0.000	0.000	0.000	0.000
79	A	131	ALA	0	-0.024	-0.011	28.688	0.005	0.005	0.000	0.000	0.000	0.000
80	A	132	THR	0	-0.041	-0.040	29.706	0.005	0.005	0.000	0.000	0.000	0.000
81	A	133	ARG	1	0.761	0.846	31.783	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	134	GLN	0	-0.041	-0.003	25.798	0.009	0.009	0.000	0.000	0.000	0.000
83	A	135	GLY	0	0.049	0.032	28.818	0.006	0.006	0.000	0.000	0.000	0.000
84	A	136	HIS	0	-0.061	-0.030	24.438	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	137	LEU	0	0.043	0.011	28.730	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	138	SER	0	-0.027	-0.023	26.868	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	139	MET	0	-0.019	0.021	25.173	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	140	VAL	0	0.016	0.014	28.991	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	141	VAL	0	-0.037	-0.025	32.284	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	142	GLN	0	-0.041	-0.030	28.141	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	143	LEU	0	0.038	0.011	29.583	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	144	MET	0	0.010	0.019	32.598	0.001	0.001	0.000	0.000	0.000	0.000
93	A	145	LYS	1	0.881	0.953	33.977	0.047	0.047	0.000	0.000	0.000	0.000
94	A	146	TYR	0	-0.035	-0.016	29.776	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	147	GLY	0	-0.007	-0.001	34.854	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	148	ALA	0	-0.034	-0.011	34.926	0.002	0.002	0.000	0.000	0.000	0.000
97	A	149	ASP	-1	-0.827	-0.924	37.086	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	150	PRO	0	-0.038	-0.040	38.989	0.002	0.002	0.000	0.000	0.000	0.000
99	A	151	SER	0	-0.032	-0.047	39.998	0.004	0.004	0.000	0.000	0.000	0.000
100	A	152	LEU	0	-0.011	0.020	39.038	0.002	0.002	0.000	0.000	0.000	0.000
101	A	153	ILE	0	-0.028	-0.012	41.143	0.002	0.002	0.000	0.000	0.000	0.000
102	A	154	ASP	-1	-0.759	-0.876	37.394	0.001	0.001	0.000	0.000	0.000	0.000
103	A	155	GLY	0	-0.026	-0.010	38.715	0.001	0.001	0.000	0.000	0.000	0.000
104	A	156	GLU	-1	-0.860	-0.906	37.500	0.022	0.022	0.000	0.000	0.000	0.000
105	A	157	GLY	0	0.022	0.018	41.356	0.001	0.001	0.000	0.000	0.000	0.000
106	A	158	CYS	0	-0.090	-0.042	40.264	0.000	0.000	0.000	0.000	0.000	0.000
107	A	159	SER	0	0.068	0.036	40.712	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	160	CYS	0	-0.023	-0.011	36.101	0.002	0.002	0.000	0.000	0.000	0.000
109	A	161	ILE	0	-0.006	-0.003	38.775	0.002	0.002	0.000	0.000	0.000	0.000
110	A	162	HIS	0	0.028	-0.002	41.321	0.002	0.002	0.000	0.000	0.000	0.000
111	A	163	LEU	0	-0.060	-0.017	35.997	0.004	0.004	0.000	0.000	0.000	0.000
112	A	164	ALA	0	0.009	-0.006	36.429	0.003	0.003	0.000	0.000	0.000	0.000
113	A	165	ALA	0	-0.012	-0.004	37.490	0.003	0.003	0.000	0.000	0.000	0.000
114	A	166	GLN	0	-0.001	0.007	37.962	0.006	0.006	0.000	0.000	0.000	0.000
115	A	167	PHE	0	0.000	-0.014	34.054	0.004	0.004	0.000	0.000	0.000	0.000
116	A	168	GLY	0	0.031	0.024	35.062	0.003	0.003	0.000	0.000	0.000	0.000
117	A	169	HIS	0	-0.007	0.020	31.502	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	170	THR	0	0.027	-0.014	35.746	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	171	SER	0	0.008	0.006	33.864	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	172	ILE	0	0.010	0.009	32.300	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	173	VAL	0	0.014	0.012	36.707	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	174	ALA	0	0.015	0.013	40.049	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	175	TYR	0	-0.026	-0.024	37.113	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	176	LEU	0	0.029	0.000	38.148	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	177	ILE	0	0.026	0.033	41.118	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	178	ALA	0	-0.026	-0.004	42.415	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	179	LYS	1	0.776	0.883	40.225	0.017	0.017	0.000	0.000	0.000	0.000
128	A	180	GLY	0	0.013	0.020	43.538	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	181	GLN	0	-0.034	-0.005	42.632	0.000	0.000	0.000	0.000	0.000	0.000
130	A	182	ASP	-1	-0.816	-0.928	45.963	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	183	VAL	0	-0.019	-0.008	47.451	0.001	0.001	0.000	0.000	0.000	0.000
132	A	184	ASP	-1	-0.806	-0.919	48.419	0.007	0.007	0.000	0.000	0.000	0.000
133	A	185	MET	0	-0.022	0.003	45.711	0.000	0.000	0.000	0.000	0.000	0.000
134	A	186	MET	0	-0.026	-0.008	48.138	0.001	0.001	0.000	0.000	0.000	0.000
135	A	187	ASP	-1	-0.723	-0.827	45.249	0.006	0.006	0.000	0.000	0.000	0.000
136	A	188	GLN	0	0.022	0.009	46.386	0.001	0.001	0.000	0.000	0.000	0.000
137	A	189	ASN	0	-0.054	-0.035	44.806	0.001	0.001	0.000	0.000	0.000	0.000
138	A	190	GLY	0	-0.062	-0.055	49.060	0.000	0.000	0.000	0.000	0.000	0.000
139	A	191	MET	0	-0.012	0.002	46.996	0.000	0.000	0.000	0.000	0.000	0.000
140	A	192	THR	0	0.007	-0.011	47.909	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	193	PRO	0	0.014	-0.004	44.403	0.002	0.002	0.000	0.000	0.000	0.000
142	A	194	LEU	0	0.043	0.026	45.320	0.002	0.002	0.000	0.000	0.000	0.000
143	A	195	MET	0	-0.050	0.010	47.882	0.002	0.002	0.000	0.000	0.000	0.000
144	A	196	TRP	0	0.007	-0.022	42.303	0.004	0.004	0.000	0.000	0.000	0.000
145	A	197	ALA	0	0.013	0.012	43.079	0.003	0.003	0.000	0.000	0.000	0.000
146	A	198	ALA	0	0.004	0.003	44.149	0.003	0.003	0.000	0.000	0.000	0.000
147	A	199	TYR	0	-0.068	-0.023	44.236	0.002	0.002	0.000	0.000	0.000	0.000
148	A	200	ARG	1	0.851	0.921	37.271	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	201	THR	0	-0.013	0.006	39.136	0.002	0.002	0.000	0.000	0.000	0.000
150	A	202	HIS	0	-0.007	0.013	41.174	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	203	SER	0	-0.025	-0.040	40.448	0.003	0.003	0.000	0.000	0.000	0.000
152	A	204	VAL	0	0.025	0.001	42.552	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	205	ASP	-1	-0.813	-0.876	41.150	0.015	0.015	0.000	0.000	0.000	0.000
154	A	206	PRO	0	0.044	0.022	39.715	0.003	0.003	0.000	0.000	0.000	0.000
155	A	207	THR	0	0.019	0.009	42.204	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	208	ARG	1	0.902	0.931	43.232	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	209	LEU	0	-0.004	0.000	41.807	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	210	LEU	0	-0.030	-0.002	44.325	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	211	LEU	0	0.005	-0.006	47.326	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	212	THR	0	-0.095	-0.044	47.966	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	213	PHE	0	-0.010	-0.001	45.985	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	214	ASN	0	-0.029	-0.019	51.512	0.001	0.001	0.000	0.000	0.000	0.000
163	A	215	VAL	0	0.010	0.013	50.505	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	216	SER	0	-0.005	0.002	53.616	0.000	0.000	0.000	0.000	0.000	0.000
165	A	217	VAL	0	-0.001	-0.018	53.923	0.000	0.000	0.000	0.000	0.000	0.000
166	A	218	ASN	0	-0.036	-0.008	55.527	0.002	0.002	0.000	0.000	0.000	0.000
167	A	219	LEU	0	-0.008	0.013	54.701	0.000	0.000	0.000	0.000	0.000	0.000
168	A	220	GLY	0	0.030	-0.001	55.600	0.001	0.001	0.000	0.000	0.000	0.000
169	A	221	ASP	-1	-0.784	-0.892	52.017	0.011	0.011	0.000	0.000	0.000	0.000
170	A	222	LYS	1	0.857	0.913	51.700	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	223	TYR	0	-0.025	0.009	53.435	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	224	HIS	0	-0.008	-0.022	51.277	0.000	0.000	0.000	0.000	0.000	0.000
173	A	225	LYS	1	0.811	0.910	56.050	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	226	ASN	0	0.000	0.010	52.939	0.000	0.000	0.000	0.000	0.000	0.000
175	A	227	THR	0	0.069	0.007	54.281	0.000	0.000	0.000	0.000	0.000	0.000
176	A	228	ALA	0	0.026	0.009	51.069	0.001	0.001	0.000	0.000	0.000	0.000
177	A	229	LEU	0	0.053	0.029	51.672	0.002	0.002	0.000	0.000	0.000	0.000
178	A	230	HIS	0	-0.002	0.020	53.951	0.002	0.002	0.000	0.000	0.000	0.000
179	A	231	TRP	0	0.025	0.004	49.124	0.002	0.002	0.000	0.000	0.000	0.000
180	A	232	ALA	0	0.027	0.026	49.196	0.002	0.002	0.000	0.000	0.000	0.000
181	A	233	VAL	0	0.010	-0.005	50.128	0.002	0.002	0.000	0.000	0.000	0.000
182	A	234	LEU	0	-0.058	-0.032	50.557	0.002	0.002	0.000	0.000	0.000	0.000
183	A	235	ALA	0	-0.019	-0.004	46.029	0.002	0.002	0.000	0.000	0.000	0.000
184	A	236	GLY	0	-0.050	-0.024	47.001	0.003	0.003	0.000	0.000	0.000	0.000
185	A	237	ASN	0	-0.006	-0.005	45.101	0.002	0.002	0.000	0.000	0.000	0.000
186	A	238	THR	0	0.018	-0.015	47.691	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	239	THR	0	-0.051	-0.021	44.731	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	240	VAL	0	0.010	0.014	46.164	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	241	ILE	0	-0.020	-0.007	48.902	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	242	SER	0	0.027	-0.012	52.225	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	243	LEU	0	0.000	0.010	47.673	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	244	LEU	0	-0.007	-0.005	51.076	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	245	LEU	0	-0.044	-0.018	53.861	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	246	GLU	-1	-0.981	-0.979	54.090	0.015	0.015	0.000	0.000	0.000	0.000
195	A	247	ALA	0	-0.027	-0.011	54.179	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	248	GLY	0	0.014	0.014	56.312	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	249	ALA	0	-0.050	-0.030	56.228	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	250	ASN	0	0.007	-0.012	58.384	0.001	0.001	0.000	0.000	0.000	0.000
199	A	251	VAL	0	0.040	0.006	59.843	0.000	0.000	0.000	0.000	0.000	0.000
200	A	252	ASP	-1	-0.796	-0.868	61.323	0.015	0.015	0.000	0.000	0.000	0.000
201	A	253	ALA	0	-0.033	-0.006	61.212	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	254	GLN	0	-0.033	-0.027	61.653	0.001	0.001	0.000	0.000	0.000	0.000
203	A	255	ASN	0	-0.008	-0.015	57.317	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	256	ILE	0	-0.022	-0.023	58.563	0.000	0.000	0.000	0.000	0.000	0.000
205	A	257	LYS	1	0.797	0.889	57.220	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	258	GLY	0	0.025	0.019	62.289	0.000	0.000	0.000	0.000	0.000	0.000
207	A	259	GLU	-1	-0.792	-0.862	58.693	0.020	0.020	0.000	0.000	0.000	0.000
208	A	260	SER	0	0.005	-0.007	61.033	0.000	0.000	0.000	0.000	0.000	0.000
209	A	261	ALA	0	0.020	0.006	57.263	0.001	0.001	0.000	0.000	0.000	0.000
210	A	262	LEU	0	0.044	0.019	58.464	0.002	0.002	0.000	0.000	0.000	0.000
211	A	263	ASP	-1	-0.806	-0.875	61.122	0.018	0.018	0.000	0.000	0.000	0.000
212	A	264	LEU	0	0.002	0.011	55.458	0.001	0.001	0.000	0.000	0.000	0.000
213	A	265	ALA	0	0.010	0.003	57.097	0.002	0.002	0.000	0.000	0.000	0.000
214	A	266	LYS	1	0.880	0.929	58.109	-0.017	-0.017	0.000	0.000	0.000	0.000
215	A	267	GLN	0	-0.077	-0.046	58.338	0.002	0.002	0.000	0.000	0.000	0.000
216	A	268	ARG	1	0.866	0.933	49.928	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	269	LYS	1	0.820	0.912	55.856	-0.024	-0.024	0.000	0.000	0.000	0.000
218	A	270	ASN	0	0.047	0.033	52.637	0.000	0.000	0.000	0.000	0.000	0.000
219	A	271	VAL	0	0.068	0.021	56.422	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	272	TRP	0	0.024	0.025	53.130	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	273	MET	0	-0.008	0.002	53.719	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	274	ILE	0	-0.018	-0.007	56.888	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	275	ASN	0	-0.065	-0.035	60.266	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	276	HIS	0	0.037	0.030	55.738	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	277	LEU	0	0.014	-0.005	57.060	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	278	GLN	0	-0.066	-0.052	60.514	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	279	GLU	-1	-0.867	-0.925	62.267	0.019	0.019	0.000	0.000	0.000	0.000
228	A	280	ALA	0	-0.041	0.003	60.815	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	281	ARG	1	0.747	0.852	62.935	-0.015	-0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:53:ILE)