FMO DATABASE

FMODB ID: K29N3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2666929.131397
FMO2-HF: Nuclear repulsion	2576518.128205
FMO2-HF: Total energy	-90411.003191
FMO2-MP2: Total energy	-90672.795876

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.
-2.867	-0.575	0.062	-0.825	-1.529	-0.001

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 : -0.046

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	-0.799	-0.871	3.365	-4.233	-2.108	0.062	-0.807	-1.380	-0.001
4	A	56	TYR	0	-0.021	-0.031	4.322	0.578	0.745	0.000	-0.018	-0.149	0.000
5	A	57	SER	0	-0.037	-0.032	7.538	0.474	0.474	0.000	0.000	0.000	0.000
6	A	58	THR	0	-0.009	-0.025	8.907	0.227	0.227	0.000	0.000	0.000	0.000
7	A	59	TRP	0	-0.117	-0.066	8.459	0.203	0.203	0.000	0.000	0.000	0.000
8	A	60	ASP	-1	-0.780	-0.881	12.540	-0.121	-0.121	0.000	0.000	0.000	0.000
9	A	61	ILE	0	0.070	0.020	15.725	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	62	VAL	0	0.001	0.024	17.904	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	63	LYS	1	0.920	0.976	11.091	-0.095	-0.095	0.000	0.000	0.000	0.000
12	A	64	ALA	0	0.019	-0.002	13.647	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	65	THR	0	-0.009	-0.012	14.571	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	66	GLN	0	-0.029	-0.008	17.322	0.010	0.010	0.000	0.000	0.000	0.000
15	A	67	TYR	0	-0.013	-0.010	12.510	0.028	0.028	0.000	0.000	0.000	0.000
16	A	68	GLY	0	-0.048	-0.018	14.323	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	69	ILE	0	-0.013	0.000	10.106	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	70	TYR	0	-0.018	-0.015	13.118	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	71	GLU	-1	-0.842	-0.952	13.185	-0.337	-0.337	0.000	0.000	0.000	0.000
20	A	72	ARG	1	0.814	0.916	11.606	0.513	0.513	0.000	0.000	0.000	0.000
21	A	73	CYS	0	-0.016	-0.013	13.621	0.035	0.035	0.000	0.000	0.000	0.000
22	A	74	ARG	1	0.951	0.990	17.083	0.275	0.275	0.000	0.000	0.000	0.000
23	A	75	GLU	-1	-0.875	-0.926	13.379	-0.562	-0.562	0.000	0.000	0.000	0.000
24	A	76	LEU	0	-0.027	-0.015	15.761	0.032	0.032	0.000	0.000	0.000	0.000
25	A	77	VAL	0	-0.012	-0.004	18.885	0.030	0.030	0.000	0.000	0.000	0.000
26	A	78	GLU	-1	-0.822	-0.884	21.541	-0.167	-0.167	0.000	0.000	0.000	0.000
27	A	79	ALA	0	-0.075	-0.025	20.455	0.011	0.011	0.000	0.000	0.000	0.000
28	A	80	GLY	0	-0.004	-0.006	22.459	0.010	0.010	0.000	0.000	0.000	0.000
29	A	81	TYR	0	-0.061	-0.018	22.215	0.017	0.017	0.000	0.000	0.000	0.000
30	A	82	ASP	-1	-0.815	-0.911	24.223	-0.091	-0.091	0.000	0.000	0.000	0.000
31	A	83	VAL	0	-0.008	-0.017	24.459	0.004	0.004	0.000	0.000	0.000	0.000
32	A	84	ARG	1	0.826	0.898	26.555	0.075	0.075	0.000	0.000	0.000	0.000
33	A	85	GLN	0	-0.056	-0.009	26.152	0.010	0.010	0.000	0.000	0.000	0.000
34	A	86	PRO	0	-0.021	-0.009	27.323	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	87	ASP	-1	-0.732	-0.878	24.880	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	88	LYS	1	0.766	0.857	23.177	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	89	GLU	-1	-0.871	-0.922	25.514	0.031	0.031	0.000	0.000	0.000	0.000
38	A	90	ASN	0	-0.032	-0.013	29.541	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	91	VAL	0	0.014	0.023	26.647	0.001	0.001	0.000	0.000	0.000	0.000
40	A	92	THR	0	0.015	-0.019	27.272	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	93	LEU	0	0.052	0.012	21.826	0.004	0.004	0.000	0.000	0.000	0.000
42	A	94	LEU	0	0.024	0.017	24.124	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	95	HIS	0	0.018	0.040	26.438	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	96	TRP	0	0.047	0.025	21.737	0.005	0.005	0.000	0.000	0.000	0.000
45	A	97	ALA	0	0.024	0.007	21.943	0.002	0.002	0.000	0.000	0.000	0.000
46	A	98	ALA	0	0.003	0.001	22.983	0.002	0.002	0.000	0.000	0.000	0.000
47	A	99	ILE	0	0.004	0.003	24.165	0.003	0.003	0.000	0.000	0.000	0.000
48	A	100	ASN	0	-0.042	-0.026	20.147	0.022	0.022	0.000	0.000	0.000	0.000
49	A	101	ASN	0	0.003	-0.006	21.349	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	102	ARG	1	0.897	0.947	17.077	0.059	0.059	0.000	0.000	0.000	0.000
51	A	103	ILE	0	0.014	-0.007	21.630	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	104	ASP	-1	-0.820	-0.902	20.803	-0.133	-0.133	0.000	0.000	0.000	0.000
53	A	105	LEU	0	0.019	0.013	17.584	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	106	VAL	0	-0.017	-0.001	21.751	0.004	0.004	0.000	0.000	0.000	0.000
55	A	107	LYS	1	0.856	0.920	25.332	0.111	0.111	0.000	0.000	0.000	0.000
56	A	108	TYR	0	-0.037	-0.019	21.824	0.002	0.002	0.000	0.000	0.000	0.000
57	A	109	TYR	0	0.059	0.003	20.151	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	110	ILE	0	0.009	0.010	25.861	0.006	0.006	0.000	0.000	0.000	0.000
59	A	111	SER	0	-0.104	-0.048	27.104	0.001	0.001	0.000	0.000	0.000	0.000
60	A	112	LYS	1	0.784	0.882	25.284	0.160	0.160	0.000	0.000	0.000	0.000
61	A	113	GLY	0	0.021	0.014	28.709	0.002	0.002	0.000	0.000	0.000	0.000
62	A	114	ALA	0	-0.024	-0.011	28.277	0.007	0.007	0.000	0.000	0.000	0.000
63	A	115	ILE	0	-0.035	-0.017	30.429	0.002	0.002	0.000	0.000	0.000	0.000
64	A	116	VAL	0	0.013	0.001	32.473	0.001	0.001	0.000	0.000	0.000	0.000
65	A	117	ASP	-1	-0.774	-0.902	33.141	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	118	GLN	0	-0.079	-0.036	32.916	0.002	0.002	0.000	0.000	0.000	0.000
67	A	119	LEU	0	-0.001	-0.012	33.754	0.000	0.000	0.000	0.000	0.000	0.000
68	A	120	GLY	0	0.033	0.007	32.250	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	121	GLY	0	0.005	-0.002	31.796	0.003	0.003	0.000	0.000	0.000	0.000
70	A	122	ASP	-1	-0.892	-0.937	32.463	0.021	0.021	0.000	0.000	0.000	0.000
71	A	123	LEU	0	-0.050	-0.026	34.121	0.000	0.000	0.000	0.000	0.000	0.000
72	A	124	ASN	0	-0.029	-0.014	35.666	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	125	SER	0	0.018	-0.003	33.967	0.000	0.000	0.000	0.000	0.000	0.000
74	A	126	THR	0	0.036	0.036	33.944	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	127	PRO	0	0.008	-0.003	29.199	0.004	0.004	0.000	0.000	0.000	0.000
76	A	128	LEU	0	0.031	0.019	30.725	0.002	0.002	0.000	0.000	0.000	0.000
77	A	129	HIS	0	0.043	0.022	33.020	0.003	0.003	0.000	0.000	0.000	0.000
78	A	130	TRP	0	0.016	0.011	26.337	0.004	0.004	0.000	0.000	0.000	0.000
79	A	131	ALA	0	-0.007	-0.005	28.873	0.005	0.005	0.000	0.000	0.000	0.000
80	A	132	THR	0	-0.046	-0.040	29.875	0.003	0.003	0.000	0.000	0.000	0.000
81	A	133	ARG	1	0.770	0.852	31.804	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	134	GLN	0	-0.047	-0.005	25.914	0.008	0.008	0.000	0.000	0.000	0.000
83	A	135	GLY	0	0.029	0.021	28.903	0.005	0.005	0.000	0.000	0.000	0.000
84	A	136	HIS	0	-0.058	-0.025	24.498	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	137	LEU	0	0.048	0.017	28.904	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	138	SER	0	-0.008	-0.008	27.140	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	139	MET	0	-0.028	0.019	25.282	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	140	VAL	0	0.036	0.018	29.129	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	141	VAL	0	-0.049	-0.029	32.642	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	142	GLN	0	-0.056	-0.040	28.357	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	143	LEU	0	0.039	0.002	29.421	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	144	MET	0	0.005	0.014	32.534	0.001	0.001	0.000	0.000	0.000	0.000
93	A	145	LYS	1	0.889	0.956	33.945	0.048	0.048	0.000	0.000	0.000	0.000
94	A	146	TYR	0	-0.055	-0.024	30.119	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	147	GLY	0	-0.005	-0.004	35.159	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	148	ALA	0	-0.033	-0.006	34.744	0.002	0.002	0.000	0.000	0.000	0.000
97	A	149	ASP	-1	-0.825	-0.929	36.906	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	150	PRO	0	-0.043	-0.037	39.028	0.002	0.002	0.000	0.000	0.000	0.000
99	A	151	SER	0	-0.041	-0.044	39.992	0.004	0.004	0.000	0.000	0.000	0.000
100	A	152	LEU	0	-0.006	0.022	39.157	0.002	0.002	0.000	0.000	0.000	0.000
101	A	153	ILE	0	-0.018	-0.011	41.203	0.002	0.002	0.000	0.000	0.000	0.000
102	A	154	ASP	-1	-0.780	-0.886	37.857	0.004	0.004	0.000	0.000	0.000	0.000
103	A	155	GLY	0	-0.009	-0.003	39.079	0.001	0.001	0.000	0.000	0.000	0.000
104	A	156	GLU	-1	-0.878	-0.915	38.159	0.023	0.023	0.000	0.000	0.000	0.000
105	A	157	GLY	0	0.007	0.002	41.883	0.001	0.001	0.000	0.000	0.000	0.000
106	A	158	CYS	0	-0.069	-0.023	40.572	0.000	0.000	0.000	0.000	0.000	0.000
107	A	159	SER	0	0.071	0.046	41.049	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	160	CYS	0	-0.007	-0.006	36.428	0.002	0.002	0.000	0.000	0.000	0.000
109	A	161	ILE	0	-0.006	-0.001	39.047	0.002	0.002	0.000	0.000	0.000	0.000
110	A	162	HIS	0	0.017	-0.012	41.361	0.002	0.002	0.000	0.000	0.000	0.000
111	A	163	LEU	0	-0.045	-0.010	36.057	0.003	0.003	0.000	0.000	0.000	0.000
112	A	164	ALA	0	-0.003	-0.014	36.670	0.003	0.003	0.000	0.000	0.000	0.000
113	A	165	ALA	0	-0.016	-0.010	37.722	0.003	0.003	0.000	0.000	0.000	0.000
114	A	166	GLN	0	-0.002	0.010	38.243	0.006	0.006	0.000	0.000	0.000	0.000
115	A	167	PHE	0	-0.026	-0.026	34.351	0.004	0.004	0.000	0.000	0.000	0.000
116	A	168	GLY	0	0.012	0.011	35.344	0.002	0.002	0.000	0.000	0.000	0.000
117	A	169	HIS	0	0.003	0.016	31.487	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	170	THR	0	0.039	-0.002	35.858	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	171	SER	0	0.000	0.000	34.156	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	172	ILE	0	0.021	0.012	32.389	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	173	VAL	0	0.019	0.020	36.850	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	174	ALA	0	0.013	0.008	40.206	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	175	TYR	0	-0.031	-0.024	37.316	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	176	LEU	0	0.019	-0.003	38.398	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	177	ILE	0	0.014	0.025	41.359	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	178	ALA	0	-0.033	-0.010	42.416	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	179	LYS	1	0.804	0.900	40.331	0.020	0.020	0.000	0.000	0.000	0.000
128	A	180	GLY	0	0.025	0.023	43.697	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	181	GLN	0	-0.043	-0.016	42.844	0.001	0.001	0.000	0.000	0.000	0.000
130	A	182	ASP	-1	-0.832	-0.928	46.138	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	183	VAL	0	-0.014	-0.004	47.523	0.001	0.001	0.000	0.000	0.000	0.000
132	A	184	ASP	-1	-0.826	-0.933	48.503	0.006	0.006	0.000	0.000	0.000	0.000
133	A	185	MET	0	-0.053	-0.011	45.788	0.000	0.000	0.000	0.000	0.000	0.000
134	A	186	MET	0	-0.016	-0.005	48.525	0.001	0.001	0.000	0.000	0.000	0.000
135	A	187	ASP	-1	-0.739	-0.850	45.499	0.007	0.007	0.000	0.000	0.000	0.000
136	A	188	GLN	0	0.036	0.020	46.732	0.001	0.001	0.000	0.000	0.000	0.000
137	A	189	ASN	0	-0.072	-0.043	45.233	0.001	0.001	0.000	0.000	0.000	0.000
138	A	190	GLY	0	-0.069	-0.055	49.436	0.001	0.001	0.000	0.000	0.000	0.000
139	A	191	MET	0	-0.026	-0.006	47.004	0.000	0.000	0.000	0.000	0.000	0.000
140	A	192	THR	0	0.046	0.009	48.290	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	193	PRO	0	0.032	0.002	44.461	0.002	0.002	0.000	0.000	0.000	0.000
142	A	194	LEU	0	0.032	0.021	45.532	0.002	0.002	0.000	0.000	0.000	0.000
143	A	195	MET	0	-0.042	0.015	47.889	0.002	0.002	0.000	0.000	0.000	0.000
144	A	196	TRP	0	0.010	-0.013	42.554	0.004	0.004	0.000	0.000	0.000	0.000
145	A	197	ALA	0	0.010	0.012	43.341	0.002	0.002	0.000	0.000	0.000	0.000
146	A	198	ALA	0	0.003	0.000	44.417	0.002	0.002	0.000	0.000	0.000	0.000
147	A	199	TYR	0	-0.067	-0.021	44.373	0.002	0.002	0.000	0.000	0.000	0.000
148	A	200	ARG	1	0.879	0.933	37.432	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	201	THR	0	-0.020	0.010	39.386	0.002	0.002	0.000	0.000	0.000	0.000
150	A	202	HIS	0	-0.044	-0.002	41.136	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	203	SER	0	-0.016	-0.036	40.310	0.003	0.003	0.000	0.000	0.000	0.000
152	A	204	VAL	0	0.021	0.013	42.418	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	205	ASP	-1	-0.846	-0.890	41.040	0.012	0.012	0.000	0.000	0.000	0.000
154	A	206	PRO	0	0.042	0.016	39.932	0.003	0.003	0.000	0.000	0.000	0.000
155	A	207	THR	0	0.050	0.018	42.343	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	208	ARG	1	0.908	0.930	43.166	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	209	LEU	0	-0.008	0.003	41.915	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	210	LEU	0	-0.018	-0.002	44.714	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	211	LEU	0	-0.007	-0.006	47.381	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	212	THR	0	-0.099	-0.040	48.128	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	213	PHE	0	-0.012	-0.006	46.057	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	214	ASN	0	-0.030	-0.011	51.546	0.001	0.001	0.000	0.000	0.000	0.000
163	A	215	VAL	0	0.009	0.005	50.674	0.000	0.000	0.000	0.000	0.000	0.000
164	A	216	SER	0	-0.001	0.001	53.864	0.000	0.000	0.000	0.000	0.000	0.000
165	A	217	VAL	0	-0.006	-0.011	54.221	0.001	0.001	0.000	0.000	0.000	0.000
166	A	218	ASN	0	-0.040	-0.018	55.790	0.002	0.002	0.000	0.000	0.000	0.000
167	A	219	LEU	0	-0.002	0.017	54.542	0.000	0.000	0.000	0.000	0.000	0.000
168	A	220	GLY	0	0.030	0.000	55.746	0.001	0.001	0.000	0.000	0.000	0.000
169	A	221	ASP	-1	-0.742	-0.871	52.168	0.012	0.012	0.000	0.000	0.000	0.000
170	A	222	LYS	1	0.885	0.933	52.100	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	223	TYR	0	-0.056	-0.033	53.735	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	224	HIS	0	-0.014	-0.025	51.612	0.000	0.000	0.000	0.000	0.000	0.000
173	A	225	LYS	1	0.849	0.945	56.226	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	226	ASN	0	0.008	0.011	53.311	0.000	0.000	0.000	0.000	0.000	0.000
175	A	227	THR	0	0.063	0.006	54.429	0.000	0.000	0.000	0.000	0.000	0.000
176	A	228	ALA	0	0.031	0.010	51.061	0.001	0.001	0.000	0.000	0.000	0.000
177	A	229	LEU	0	0.048	0.025	51.886	0.002	0.002	0.000	0.000	0.000	0.000
178	A	230	HIS	0	0.005	0.025	53.967	0.002	0.002	0.000	0.000	0.000	0.000
179	A	231	TRP	0	0.015	0.003	49.189	0.002	0.002	0.000	0.000	0.000	0.000
180	A	232	ALA	0	0.028	0.020	49.344	0.002	0.002	0.000	0.000	0.000	0.000
181	A	233	VAL	0	-0.003	-0.008	50.422	0.002	0.002	0.000	0.000	0.000	0.000
182	A	234	LEU	0	-0.045	-0.028	50.912	0.002	0.002	0.000	0.000	0.000	0.000
183	A	235	ALA	0	-0.031	-0.012	46.351	0.002	0.002	0.000	0.000	0.000	0.000
184	A	236	GLY	0	-0.067	-0.026	47.150	0.002	0.002	0.000	0.000	0.000	0.000
185	A	237	ASN	0	-0.012	-0.013	45.137	0.002	0.002	0.000	0.000	0.000	0.000
186	A	238	THR	0	0.016	-0.018	47.879	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	239	THR	0	-0.009	-0.003	44.967	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	240	VAL	0	0.017	0.013	46.233	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	241	ILE	0	-0.024	-0.010	48.922	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	242	SER	0	0.020	-0.014	52.205	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	243	LEU	0	-0.002	0.007	47.563	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	244	LEU	0	-0.003	-0.002	51.105	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	245	LEU	0	-0.030	-0.013	53.946	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	246	GLU	-1	-0.980	-0.975	54.302	0.013	0.013	0.000	0.000	0.000	0.000
195	A	247	ALA	0	-0.024	-0.005	54.310	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	248	GLY	0	0.009	0.006	56.426	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	249	ALA	0	-0.055	-0.033	56.377	0.000	0.000	0.000	0.000	0.000	0.000
198	A	250	ASN	0	0.002	-0.006	58.503	0.001	0.001	0.000	0.000	0.000	0.000
199	A	251	VAL	0	0.030	0.001	60.057	0.000	0.000	0.000	0.000	0.000	0.000
200	A	252	ASP	-1	-0.801	-0.883	61.615	0.014	0.014	0.000	0.000	0.000	0.000
201	A	253	ALA	0	-0.043	-0.013	61.555	0.000	0.000	0.000	0.000	0.000	0.000
202	A	254	GLN	0	-0.031	-0.019	61.776	0.001	0.001	0.000	0.000	0.000	0.000
203	A	255	ASN	0	-0.001	-0.001	57.677	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	256	ILE	0	-0.027	-0.016	58.960	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	257	LYS	1	0.799	0.889	57.668	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	258	GLY	0	0.032	0.015	62.526	0.000	0.000	0.000	0.000	0.000	0.000
207	A	259	GLU	-1	-0.814	-0.881	59.294	0.019	0.019	0.000	0.000	0.000	0.000
208	A	260	SER	0	-0.011	-0.015	61.196	0.000	0.000	0.000	0.000	0.000	0.000
209	A	261	ALA	0	0.040	0.015	57.659	0.001	0.001	0.000	0.000	0.000	0.000
210	A	262	LEU	0	0.046	0.016	58.973	0.001	0.001	0.000	0.000	0.000	0.000
211	A	263	ASP	-1	-0.814	-0.877	61.453	0.017	0.017	0.000	0.000	0.000	0.000
212	A	264	LEU	0	0.017	0.018	55.839	0.001	0.001	0.000	0.000	0.000	0.000
213	A	265	ALA	0	0.008	0.000	57.321	0.002	0.002	0.000	0.000	0.000	0.000
214	A	266	LYS	1	0.904	0.930	58.354	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	267	GLN	0	-0.074	-0.036	58.775	0.002	0.002	0.000	0.000	0.000	0.000
216	A	268	ARG	1	0.871	0.944	50.089	-0.028	-0.028	0.000	0.000	0.000	0.000
217	A	269	LYS	1	0.819	0.911	56.426	-0.023	-0.023	0.000	0.000	0.000	0.000
218	A	270	ASN	0	0.039	0.034	53.002	0.000	0.000	0.000	0.000	0.000	0.000
219	A	271	VAL	0	0.061	0.017	56.954	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	272	TRP	0	0.027	0.017	53.258	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	273	MET	0	-0.010	-0.004	53.863	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	274	ILE	0	-0.039	-0.010	57.010	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	275	ASN	0	-0.069	-0.038	60.602	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	276	HIS	0	0.050	0.033	55.780	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	277	LEU	0	0.012	0.010	57.223	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	278	GLN	0	-0.039	-0.034	60.645	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	279	GLU	-1	-0.918	-0.948	62.780	0.017	0.017	0.000	0.000	0.000	0.000
228	A	280	ALA	0	-0.016	0.008	61.079	0.000	0.000	0.000	0.000	0.000	0.000
229	A	281	ARG	1	0.762	0.858	63.199	-0.014	-0.014	0.000	0.000	0.000	0.000

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