FMO DATABASE

FMODB ID: P8G2Y

Calculation Name: 3ZPQ-A-Xray44

Preferred Name:

Target Type:

Ligand Name: cholesterol hemisuccinate

ligand 3-letter code: Y01

PDB ID: 3ZPQ

Chain ID: A

ChEMBL ID:

UniProt ID: P07700

Base Structure: X-ray

Registration Date: 2019-02-27

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20190208

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	288
LigandCharge	XF5=1
Software	ABINIT-MP 7.2

Total energy (hartree)

FMO2-HF: Electronic energy	-4044724.54183
FMO2-HF: Nuclear repulsion	3928891.298034
FMO2-HF: Total energy	-115833.243796
FMO2-MP2: Total energy	-116163.884602

3D Structure

Snapshot

Ligand structure

XF5

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.
-188.927	-170.370	59.961	-25.506	-53.008	0.186

Interactive mode: IFIE and PIEDA for fragment #288(A:1359:XF5)

Summations of interaction energy for fragment #288(A:1359:XF5)

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.
-188.927	-170.37	59.961	-25.506	-53.008	-0.186

Interaction energy analysis for fragmet #288(A:1359:XF5)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.815 / q_NPA : 0.900

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].
1	A	32	GLY	0	0.008	0.001	31.961	0.007	0.007	0.000	0.000	0.000	0.000
2	A	33	ALA	0	0.035	-0.003	27.829	-0.249	-0.249	0.000	0.000	0.000	0.000
3	A	34	GLU	-1	-0.897	-0.951	27.148	-11.693	-11.693	0.000	0.000	0.000	0.000
4	A	35	LEU	0	0.018	0.002	28.265	-0.170	-0.170	0.000	0.000	0.000	0.000
5	A	36	LEU	0	-0.024	-0.005	25.327	-0.158	-0.158	0.000	0.000	0.000	0.000
6	A	37	SER	0	0.013	0.006	23.356	-0.519	-0.519	0.000	0.000	0.000	0.000
7	A	38	GLN	0	0.091	0.049	23.507	-0.330	-0.330	0.000	0.000	0.000	0.000
8	A	39	GLN	0	-0.058	-0.029	25.329	-0.100	-0.100	0.000	0.000	0.000	0.000
9	A	40	TRP	0	-0.038	-0.016	15.358	-0.122	-0.122	0.000	0.000	0.000	0.000
10	A	41	GLU	-1	-0.901	-0.947	19.976	-15.075	-15.075	0.000	0.000	0.000	0.000
11	A	42	ALA	0	-0.012	0.007	20.475	-0.525	-0.525	0.000	0.000	0.000	0.000
12	A	43	GLY	0	0.003	-0.002	22.085	-0.077	-0.077	0.000	0.000	0.000	0.000
13	A	44	MET	0	-0.002	-0.005	14.080	-0.326	-0.326	0.000	0.000	0.000	0.000
14	A	45	SER	0	-0.002	-0.016	17.287	-1.006	-1.006	0.000	0.000	0.000	0.000
15	A	46	LEU	0	-0.040	-0.008	18.695	-0.087	-0.087	0.000	0.000	0.000	0.000
16	A	47	LEU	0	-0.009	0.003	16.135	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	48	MET	0	0.006	-0.005	11.840	-1.004	-1.004	0.000	0.000	0.000	0.000
18	A	49	ALA	0	0.022	0.020	15.301	-0.599	-0.599	0.000	0.000	0.000	0.000
19	A	50	LEU	0	-0.023	-0.001	17.929	0.062	0.062	0.000	0.000	0.000	0.000
20	A	51	VAL	0	0.008	-0.001	11.788	0.152	0.152	0.000	0.000	0.000	0.000
21	A	52	VAL	0	0.021	0.013	13.302	-0.236	-0.236	0.000	0.000	0.000	0.000
22	A	53	LEU	0	0.005	-0.008	15.154	0.332	0.332	0.000	0.000	0.000	0.000
23	A	54	LEU	0	-0.048	-0.014	16.396	0.595	0.595	0.000	0.000	0.000	0.000
24	A	55	ILE	0	-0.010	0.003	10.799	0.590	0.590	0.000	0.000	0.000	0.000
25	A	56	VAL	0	0.034	0.014	15.000	0.415	0.415	0.000	0.000	0.000	0.000
26	A	57	ALA	0	-0.013	-0.004	17.279	0.710	0.710	0.000	0.000	0.000	0.000
27	A	58	GLY	0	0.017	0.003	18.829	0.598	0.598	0.000	0.000	0.000	0.000
28	A	59	ASN	0	-0.020	-0.046	14.434	0.910	0.910	0.000	0.000	0.000	0.000
29	A	60	VAL	0	0.048	0.032	18.286	0.500	0.500	0.000	0.000	0.000	0.000
30	A	61	LEU	0	-0.007	0.010	21.109	0.724	0.724	0.000	0.000	0.000	0.000
31	A	62	VAL	0	-0.037	-0.015	19.563	0.663	0.663	0.000	0.000	0.000	0.000
32	A	63	ILE	0	0.024	0.011	18.630	0.538	0.538	0.000	0.000	0.000	0.000
33	A	64	ALA	0	0.018	0.010	22.838	0.536	0.536	0.000	0.000	0.000	0.000
34	A	65	ALA	0	-0.024	-0.011	25.533	0.566	0.566	0.000	0.000	0.000	0.000
35	A	66	ILE	0	-0.037	-0.027	23.039	0.583	0.583	0.000	0.000	0.000	0.000
36	A	67	GLY	0	-0.028	-0.009	26.729	0.359	0.359	0.000	0.000	0.000	0.000
37	A	68	SER	0	-0.026	-0.007	28.247	0.460	0.460	0.000	0.000	0.000	0.000
38	A	69	THR	0	-0.038	-0.024	30.575	0.478	0.478	0.000	0.000	0.000	0.000
39	A	70	GLN	0	0.071	0.025	31.606	-0.194	-0.194	0.000	0.000	0.000	0.000
40	A	71	ARG	1	0.897	0.956	33.047	8.477	8.477	0.000	0.000	0.000	0.000
41	A	72	LEU	0	-0.005	0.001	27.265	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	73	GLN	0	0.054	0.061	27.770	-0.190	-0.190	0.000	0.000	0.000	0.000
43	A	74	THR	0	0.026	0.019	27.193	0.127	0.127	0.000	0.000	0.000	0.000
44	A	75	LEU	0	0.035	0.008	25.676	-0.297	-0.297	0.000	0.000	0.000	0.000
45	A	76	THR	0	0.015	0.005	22.428	-0.222	-0.222	0.000	0.000	0.000	0.000
46	A	77	ASN	0	-0.019	-0.042	21.908	-0.857	-0.857	0.000	0.000	0.000	0.000
47	A	78	LEU	0	-0.032	-0.001	22.391	-0.263	-0.263	0.000	0.000	0.000	0.000
48	A	79	PHE	0	0.013	0.007	18.182	-0.446	-0.446	0.000	0.000	0.000	0.000
49	A	80	ILE	0	-0.012	0.005	17.505	-0.747	-0.747	0.000	0.000	0.000	0.000
50	A	81	THR	0	-0.007	-0.012	18.254	-0.508	-0.508	0.000	0.000	0.000	0.000
51	A	82	SER	0	0.001	0.013	14.913	-0.492	-0.492	0.000	0.000	0.000	0.000
52	A	83	LEU	0	0.030	0.005	12.439	-0.680	-0.680	0.000	0.000	0.000	0.000
53	A	84	ALA	0	0.034	0.022	13.994	-1.066	-1.066	0.000	0.000	0.000	0.000
54	A	85	CYS	0	-0.072	-0.037	15.347	-0.141	-0.141	0.000	0.000	0.000	0.000
55	A	86	ALA	0	0.014	0.013	10.275	-0.623	-0.623	0.000	0.000	0.000	0.000
56	A	87	ASP	-1	-0.824	-0.896	10.481	-26.342	-26.342	0.000	0.000	0.000	0.000
57	A	88	LEU	0	-0.047	-0.023	11.794	-0.514	-0.514	0.000	0.000	0.000	0.000
58	A	89	VAL	0	0.002	0.000	9.986	0.080	0.080	0.000	0.000	0.000	0.000
59	A	90	VAL	0	0.057	0.020	6.881	-1.239	-1.239	0.000	0.000	0.000	0.000
60	A	91	GLY	0	-0.015	-0.011	9.466	-0.764	-0.764	0.000	0.000	0.000	0.000
61	A	92	LEU	0	-0.029	-0.035	12.425	0.647	0.647	0.000	0.000	0.000	0.000
62	A	93	LEU	0	-0.031	-0.011	11.082	0.882	0.882	0.000	0.000	0.000	0.000
63	A	94	VAL	0	0.004	0.016	4.895	0.261	0.261	0.000	0.000	0.000	0.000
64	A	95	VAL	0	0.044	0.017	7.486	-1.432	-1.432	0.000	0.000	0.000	0.000
65	A	96	PRO	0	-0.006	0.001	8.858	0.533	0.533	0.000	0.000	0.000	0.000
66	A	97	PHE	0	0.016	0.023	9.244	1.342	1.342	0.000	0.000	0.000	0.000
67	A	98	GLY	0	0.059	0.051	7.465	0.584	0.584	0.000	0.000	0.000	0.000
68	A	99	ALA	0	0.001	-0.011	8.302	1.050	1.050	0.000	0.000	0.000	0.000
69	A	100	THR	0	-0.092	-0.059	11.585	1.564	1.564	0.000	0.000	0.000	0.000
70	A	101	LEU	0	0.026	0.028	8.290	1.260	1.260	0.000	0.000	0.000	0.000
71	A	102	VAL	0	-0.025	-0.019	9.859	1.251	1.251	0.000	0.000	0.000	0.000
72	A	103	VAL	0	-0.049	-0.040	12.508	1.467	1.467	0.000	0.000	0.000	0.000
73	A	104	ARG	1	0.963	0.974	15.715	16.382	16.382	0.000	0.000	0.000	0.000
74	A	105	GLY	0	0.011	0.025	15.718	0.905	0.905	0.000	0.000	0.000	0.000
75	A	106	THR	0	-0.026	-0.013	14.606	0.447	0.447	0.000	0.000	0.000	0.000
76	A	107	TRP	0	-0.047	-0.019	9.747	-1.133	-1.133	0.000	0.000	0.000	0.000
77	A	108	LEU	0	0.015	-0.002	13.610	1.201	1.201	0.000	0.000	0.000	0.000
78	A	109	TRP	0	-0.028	-0.021	12.961	1.811	1.811	0.000	0.000	0.000	0.000
79	A	110	GLY	0	0.038	0.026	15.848	0.363	0.363	0.000	0.000	0.000	0.000
80	A	111	SER	0	0.075	0.022	13.718	-1.199	-1.199	0.000	0.000	0.000	0.000
81	A	112	PHE	0	0.040	0.024	13.005	-1.350	-1.350	0.000	0.000	0.000	0.000
82	A	113	LEU	0	0.032	0.005	12.894	-1.273	-1.273	0.000	0.000	0.000	0.000
83	A	199	CYS	0	-0.052	0.001	8.265	-2.907	-2.907	0.000	0.000	0.000	0.000
84	A	115	GLU	-1	-0.816	-0.908	8.216	-25.912	-25.912	0.000	0.000	0.000	0.000
85	A	116	LEU	0	-0.046	-0.025	8.817	-2.028	-2.028	0.000	0.000	0.000	0.000
86	A	117	TRP	0	-0.036	-0.032	5.392	-2.813	-2.813	0.000	0.000	0.000	0.000
87	A	118	THR	0	0.027	0.007	3.698	-6.459	-6.137	0.004	-0.037	-0.290	0.000
88	A	119	SER	0	-0.007	-0.010	4.437	-3.927	-3.784	-0.001	-0.015	-0.127	0.000
89	A	120	LEU	0	-0.040	-0.020	7.061	0.197	0.197	0.000	0.000	0.000	0.000
90	A	121	ASP	-1	-0.760	-0.844	1.778	-123.801	-127.294	21.921	-9.081	-9.347	-0.122
91	A	122	VAL	0	0.023	0.005	2.634	-4.387	-1.788	5.422	-1.839	-6.183	0.008
92	A	123	LEU	0	-0.033	-0.001	3.711	2.880	3.142	0.008	0.252	-0.522	0.000
93	A	124	CYS	0	-0.038	-0.013	6.252	4.039	4.039	0.000	0.000	0.000	0.000
94	A	125	VAL	0	-0.005	0.008	2.406	2.421	4.002	0.769	-0.434	-1.916	-0.001
95	A	126	THR	0	0.029	0.028	3.615	3.434	3.783	0.001	-0.068	-0.282	0.000
96	A	127	ALA	0	0.050	0.025	5.334	2.504	2.514	-0.001	-0.001	-0.008	0.000
97	A	128	SER	0	-0.043	-0.019	7.929	3.072	3.072	0.000	0.000	0.000	0.000
98	A	129	ILE	0	-0.014	-0.006	6.826	2.289	2.289	0.000	0.000	0.000	0.000
99	A	130	GLU	-1	-0.815	-0.923	8.710	-18.584	-18.584	0.000	0.000	0.000	0.000
100	A	131	THR	0	-0.045	-0.038	10.959	2.060	2.060	0.000	0.000	0.000	0.000
101	A	132	LEU	0	-0.050	-0.027	11.630	1.556	1.556	0.000	0.000	0.000	0.000
102	A	133	CYS	0	-0.017	-0.002	12.980	1.454	1.454	0.000	0.000	0.000	0.000
103	A	134	VAL	0	0.023	0.018	14.940	1.065	1.065	0.000	0.000	0.000	0.000
104	A	135	ILE	0	-0.031	-0.005	16.512	0.971	0.971	0.000	0.000	0.000	0.000
105	A	136	ALA	0	0.009	0.001	17.958	0.772	0.772	0.000	0.000	0.000	0.000
106	A	137	ILE	0	0.025	0.005	18.454	0.744	0.744	0.000	0.000	0.000	0.000
107	A	138	ASP	-1	-0.769	-0.868	21.028	-10.762	-10.762	0.000	0.000	0.000	0.000
108	A	139	ARG	1	0.843	0.920	22.714	11.524	11.524	0.000	0.000	0.000	0.000
109	A	140	TYR	0	0.057	0.032	23.763	0.432	0.432	0.000	0.000	0.000	0.000
110	A	141	LEU	0	0.011	0.003	24.717	0.453	0.453	0.000	0.000	0.000	0.000
111	A	142	ALA	0	-0.060	-0.028	26.991	0.379	0.379	0.000	0.000	0.000	0.000
112	A	143	ILE	0	-0.053	-0.030	28.379	0.304	0.304	0.000	0.000	0.000	0.000
113	A	144	THR	0	-0.025	-0.001	29.029	0.303	0.303	0.000	0.000	0.000	0.000
114	A	145	SER	0	-0.025	-0.017	31.093	0.364	0.364	0.000	0.000	0.000	0.000
115	A	146	PRO	0	0.084	0.039	32.352	-0.074	-0.074	0.000	0.000	0.000	0.000
116	A	147	PHE	0	0.003	0.007	33.565	-0.062	-0.062	0.000	0.000	0.000	0.000
117	A	148	ARG	1	0.989	0.988	32.563	8.060	8.060	0.000	0.000	0.000	0.000
118	A	149	TYR	0	-0.071	-0.064	25.881	0.050	0.050	0.000	0.000	0.000	0.000
119	A	150	GLN	0	-0.010	-0.009	30.973	-0.102	-0.102	0.000	0.000	0.000	0.000
120	A	151	SER	0	-0.035	0.005	33.230	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	152	LEU	0	-0.028	-0.016	29.153	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	153	MET	0	-0.037	0.013	23.197	-0.155	-0.155	0.000	0.000	0.000	0.000
123	A	154	THR	0	0.065	0.024	28.591	0.042	0.042	0.000	0.000	0.000	0.000
124	A	155	ARG	1	0.935	0.920	27.408	9.677	9.677	0.000	0.000	0.000	0.000
125	A	156	ALA	0	-0.010	0.003	26.426	-0.345	-0.345	0.000	0.000	0.000	0.000
126	A	157	ARG	1	0.939	0.953	25.690	8.979	8.979	0.000	0.000	0.000	0.000
127	A	158	ALA	0	0.038	0.025	23.067	-0.370	-0.370	0.000	0.000	0.000	0.000
128	A	159	LYS	1	0.981	0.980	21.624	10.143	10.143	0.000	0.000	0.000	0.000
129	A	160	VAL	0	0.044	0.033	21.287	-0.424	-0.424	0.000	0.000	0.000	0.000
130	A	161	ILE	0	-0.012	-0.002	18.532	-0.402	-0.402	0.000	0.000	0.000	0.000
131	A	162	ILE	0	0.006	-0.005	16.900	-0.485	-0.485	0.000	0.000	0.000	0.000
132	A	163	CYS	0	-0.028	-0.018	16.308	-0.699	-0.699	0.000	0.000	0.000	0.000
133	A	164	THR	0	-0.014	-0.006	16.647	-0.307	-0.307	0.000	0.000	0.000	0.000
134	A	165	VAL	0	0.000	0.010	11.762	-0.312	-0.312	0.000	0.000	0.000	0.000
135	A	166	TRP	0	0.007	-0.002	11.231	-1.464	-1.464	0.000	0.000	0.000	0.000
136	A	167	ALA	0	-0.033	-0.002	12.507	-0.791	-0.791	0.000	0.000	0.000	0.000
137	A	168	ILE	0	-0.007	-0.009	10.764	-0.271	-0.271	0.000	0.000	0.000	0.000
138	A	169	SER	0	0.056	0.017	8.165	-1.269	-1.269	0.000	0.000	0.000	0.000
139	A	170	ALA	0	-0.002	-0.001	8.391	-1.785	-1.785	0.000	0.000	0.000	0.000
140	A	171	LEU	0	-0.051	-0.022	10.697	-0.609	-0.609	0.000	0.000	0.000	0.000
141	A	172	VAL	0	-0.035	-0.024	6.286	0.137	0.137	0.000	0.000	0.000	0.000
142	A	173	SER	0	-0.008	-0.008	6.102	-3.094	-3.094	0.000	0.000	0.000	0.000
143	A	174	PHE	0	0.026	-0.004	7.114	-1.135	-1.135	0.000	0.000	0.000	0.000
144	A	175	LEU	0	0.000	0.011	10.470	0.099	0.099	0.000	0.000	0.000	0.000
145	A	176	PRO	0	0.035	0.002	7.682	0.581	0.581	0.000	0.000	0.000	0.000
146	A	177	ILE	0	0.002	0.000	6.011	0.074	0.074	0.000	0.000	0.000	0.000
147	A	178	MET	0	-0.029	-0.005	9.613	0.987	0.987	0.000	0.000	0.000	0.000
148	A	179	MET	0	-0.067	-0.024	12.504	1.542	1.542	0.000	0.000	0.000	0.000
149	A	180	HIS	0	-0.054	-0.038	11.648	1.238	1.238	0.000	0.000	0.000	0.000
150	A	181	TRP	0	0.016	0.004	9.654	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	182	TRP	0	-0.021	-0.005	6.137	-0.552	-0.552	0.000	0.000	0.000	0.000
152	A	183	ARG	1	0.920	0.987	7.817	19.575	19.575	0.000	0.000	0.000	0.000
153	A	184	ASP	-1	-0.863	-0.936	10.308	-18.394	-18.394	0.000	0.000	0.000	0.000
154	A	185	GLU	-1	-0.954	-0.997	11.873	-14.268	-14.268	0.000	0.000	0.000	0.000
155	A	186	ASP	-1	-0.919	-0.964	13.765	-16.469	-16.469	0.000	0.000	0.000	0.000
156	A	187	PRO	0	0.006	0.004	15.690	0.015	0.015	0.000	0.000	0.000	0.000
157	A	188	GLN	0	-0.008	-0.011	14.985	0.015	0.015	0.000	0.000	0.000	0.000
158	A	189	ALA	0	0.003	0.007	12.249	-0.664	-0.664	0.000	0.000	0.000	0.000
159	A	190	LEU	0	0.013	0.009	13.639	-0.384	-0.384	0.000	0.000	0.000	0.000
160	A	191	LYS	1	0.930	0.971	16.683	15.410	15.410	0.000	0.000	0.000	0.000
161	A	198	CYS	0	-0.071	-0.015	11.894	-1.655	-1.655	0.000	0.000	0.000	0.000
162	A	193	TYR	0	-0.028	-0.027	9.705	0.226	0.226	0.000	0.000	0.000	0.000
163	A	194	GLN	0	-0.033	-0.016	14.921	0.379	0.379	0.000	0.000	0.000	0.000
164	A	195	ASP	-1	-0.896	-0.943	16.418	-16.748	-16.748	0.000	0.000	0.000	0.000
165	A	196	PRO	0	-0.024	-0.016	15.410	-1.037	-1.037	0.000	0.000	0.000	0.000
166	A	197	GLY	0	-0.012	0.004	15.262	-0.673	-0.673	0.000	0.000	0.000	0.000
167	A	200	ASP	-1	-0.838	-0.925	7.241	-32.598	-32.598	0.000	0.000	0.000	0.000
168	A	201	PHE	0	-0.054	-0.037	2.145	-2.134	0.147	2.601	-0.956	-3.925	0.000
169	A	202	VAL	0	0.032	0.016	5.459	-1.560	-1.560	0.000	0.000	0.000	0.000
170	A	203	THR	0	-0.013	-0.002	3.595	0.148	0.484	0.006	-0.067	-0.274	0.000
171	A	204	ASN	0	-0.027	-0.001	6.427	0.582	0.582	0.000	0.000	0.000	0.000
172	A	205	ARG	1	0.993	0.964	6.656	15.675	15.675	0.000	0.000	0.000	0.000
173	A	206	ALA	0	0.031	0.027	7.940	-0.514	-0.514	0.000	0.000	0.000	0.000
174	A	207	TYR	0	0.065	0.024	2.941	-2.859	-1.433	0.298	-0.439	-1.286	0.002
175	A	208	ALA	0	0.015	0.039	3.126	-4.965	-4.531	0.025	-0.164	-0.294	0.000
176	A	209	ILE	0	0.001	-0.002	4.215	-1.211	-1.082	-0.001	-0.011	-0.117	0.000
177	A	210	ALA	0	0.004	0.004	6.582	-0.059	-0.059	0.000	0.000	0.000	0.000
178	A	211	SER	0	0.004	-0.012	1.839	-10.028	-13.016	8.887	-2.783	-3.116	-0.031
179	A	212	SER	0	0.044	0.027	3.413	-1.314	0.240	0.048	-0.531	-1.071	-0.003
180	A	213	ILE	0	-0.034	-0.025	4.460	1.719	1.881	0.000	-0.011	-0.150	0.000
181	A	214	ILE	0	-0.043	-0.025	6.556	1.401	1.401	0.000	0.000	0.000	0.000
182	A	215	SER	0	-0.003	-0.008	2.636	-0.213	0.771	0.267	-0.406	-0.845	0.000
183	A	216	PHE	0	0.003	-0.003	4.745	0.706	0.961	-0.001	-0.015	-0.239	0.000
184	A	217	TYR	0	-0.026	-0.035	6.387	2.241	2.241	0.000	0.000	0.000	0.000
185	A	218	ILE	0	0.008	0.011	9.266	1.544	1.544	0.000	0.000	0.000	0.000
186	A	219	PRO	0	0.055	0.020	8.422	1.454	1.454	0.000	0.000	0.000	0.000
187	A	220	LEU	0	0.007	0.008	10.244	0.973	0.973	0.000	0.000	0.000	0.000
188	A	221	LEU	0	-0.014	-0.014	11.847	1.196	1.196	0.000	0.000	0.000	0.000
189	A	222	ILE	0	-0.012	0.000	14.033	1.001	1.001	0.000	0.000	0.000	0.000
190	A	223	MET	0	0.009	0.007	14.078	0.758	0.758	0.000	0.000	0.000	0.000
191	A	224	ILE	0	0.011	0.011	15.435	0.837	0.837	0.000	0.000	0.000	0.000
192	A	225	PHE	0	-0.008	-0.003	17.853	0.923	0.923	0.000	0.000	0.000	0.000
193	A	226	VAL	0	0.002	-0.012	19.384	0.676	0.676	0.000	0.000	0.000	0.000
194	A	227	ALA	0	0.022	0.011	19.383	0.530	0.530	0.000	0.000	0.000	0.000
195	A	228	LEU	0	-0.032	-0.019	21.249	0.573	0.573	0.000	0.000	0.000	0.000
196	A	229	ARG	1	0.899	0.956	23.724	10.826	10.826	0.000	0.000	0.000	0.000
197	A	230	VAL	0	0.045	0.027	23.536	0.407	0.407	0.000	0.000	0.000	0.000
198	A	231	TYR	0	-0.059	-0.018	25.469	0.414	0.414	0.000	0.000	0.000	0.000
199	A	232	ARG	1	0.926	0.953	27.179	9.853	9.853	0.000	0.000	0.000	0.000
200	A	233	GLU	-1	-0.870	-0.940	29.180	-8.732	-8.732	0.000	0.000	0.000	0.000
201	A	234	ALA	0	-0.006	-0.002	29.340	0.237	0.237	0.000	0.000	0.000	0.000
202	A	235	LYS	1	0.874	0.929	31.255	9.106	9.106	0.000	0.000	0.000	0.000
203	A	236	GLU	-1	-0.947	-0.958	33.489	-8.026	-8.026	0.000	0.000	0.000	0.000
204	A	237	GLN	0	-0.032	-0.006	33.307	0.121	0.121	0.000	0.000	0.000	0.000
205	A	238	NME	0	-0.055	-0.022	36.269	0.145	0.145	0.000	0.000	0.000	0.000
206	A	277	ACE	0	0.006	-0.015	43.228	0.004	0.004	0.000	0.000	0.000	0.000
207	A	278	SER	0	0.063	0.020	41.867	0.000	0.000	0.000	0.000	0.000	0.000
208	A	279	ARG	1	1.053	1.026	40.313	7.259	7.259	0.000	0.000	0.000	0.000
209	A	280	VAL	0	-0.004	-0.011	39.434	-0.198	-0.198	0.000	0.000	0.000	0.000
210	A	281	MET	0	-0.030	-0.019	37.598	-0.194	-0.194	0.000	0.000	0.000	0.000
211	A	282	LEU	0	0.123	0.087	35.160	-0.226	-0.226	0.000	0.000	0.000	0.000
212	A	283	MET	0	-0.005	-0.003	34.367	-0.289	-0.289	0.000	0.000	0.000	0.000
213	A	284	ARG	1	0.899	0.948	33.553	8.013	8.013	0.000	0.000	0.000	0.000
214	A	285	GLU	-1	-0.899	-0.943	31.305	-9.175	-9.175	0.000	0.000	0.000	0.000
215	A	286	HIS	0	0.046	0.016	29.704	-0.552	-0.552	0.000	0.000	0.000	0.000
216	A	287	LYS	1	0.848	0.947	29.130	9.543	9.543	0.000	0.000	0.000	0.000
217	A	288	ALA	0	-0.011	-0.014	27.304	-0.426	-0.426	0.000	0.000	0.000	0.000
218	A	289	LEU	0	0.082	0.037	25.224	-0.542	-0.542	0.000	0.000	0.000	0.000
219	A	290	LYS	1	0.972	0.992	24.143	10.328	10.328	0.000	0.000	0.000	0.000
220	A	291	THR	0	-0.051	-0.029	22.573	-0.301	-0.301	0.000	0.000	0.000	0.000
221	A	292	LEU	0	0.028	0.019	20.255	-0.556	-0.556	0.000	0.000	0.000	0.000
222	A	293	GLY	0	0.031	0.014	19.514	-0.628	-0.628	0.000	0.000	0.000	0.000
223	A	294	ILE	0	-0.053	-0.034	19.455	-0.363	-0.363	0.000	0.000	0.000	0.000
224	A	295	ILE	0	-0.006	-0.001	16.602	-0.435	-0.435	0.000	0.000	0.000	0.000
225	A	296	MET	0	-0.001	0.010	15.086	-0.901	-0.901	0.000	0.000	0.000	0.000
226	A	297	GLY	0	-0.007	0.003	14.610	-0.875	-0.875	0.000	0.000	0.000	0.000
227	A	298	VAL	0	0.016	-0.005	13.715	-0.426	-0.426	0.000	0.000	0.000	0.000
228	A	299	PHE	0	0.045	0.028	7.368	-0.841	-0.841	0.000	0.000	0.000	0.000
229	A	300	THR	0	0.000	-0.008	10.019	-1.859	-1.859	0.000	0.000	0.000	0.000
230	A	301	LEU	0	-0.061	-0.032	11.041	-0.804	-0.804	0.000	0.000	0.000	0.000
231	A	302	CYS	0	-0.054	-0.016	9.126	0.139	0.139	0.000	0.000	0.000	0.000
232	A	303	TRP	0	0.088	0.048	2.077	-5.466	-4.819	3.297	-0.912	-3.031	-0.008
233	A	304	LEU	0	-0.051	-0.016	6.817	-1.145	-1.145	0.000	0.000	0.000	0.000
234	A	305	PRO	0	-0.001	0.007	9.164	0.062	0.062	0.000	0.000	0.000	0.000
235	A	306	PHE	0	0.064	0.031	2.187	-5.819	-4.463	8.504	-1.900	-7.960	-0.012
236	A	307	PHE	0	0.058	0.016	2.635	-4.497	-2.088	4.246	-1.314	-5.340	0.015
237	A	308	LEU	0	-0.041	-0.005	7.038	1.611	1.611	0.000	0.000	0.000	0.000
238	A	309	VAL	0	0.016	0.001	8.364	1.274	1.274	0.000	0.000	0.000	0.000
239	A	310	ASN	0	-0.007	0.001	2.344	-2.148	-1.116	1.999	-0.983	-2.048	0.012
240	A	311	ILE	0	-0.039	-0.010	6.647	0.836	0.836	0.000	0.000	0.000	0.000
241	A	312	VAL	0	0.002	-0.009	8.754	1.273	1.273	0.000	0.000	0.000	0.000
242	A	313	ASN	0	0.065	0.025	8.624	1.434	1.434	0.000	0.000	0.000	0.000
243	A	314	VAL	0	-0.090	-0.026	7.545	0.809	0.809	0.000	0.000	0.000	0.000
244	A	315	PHE	0	-0.064	-0.042	10.119	1.122	1.122	0.000	0.000	0.000	0.000
245	A	316	ASN	0	0.010	0.004	13.299	0.840	0.840	0.000	0.000	0.000	0.000
246	A	317	ARG	1	0.911	0.951	8.837	20.722	20.722	0.000	0.000	0.000	0.000
247	A	318	ASP	-1	-0.869	-0.923	13.976	-16.166	-16.166	0.000	0.000	0.000	0.000
248	A	319	LEU	0	-0.093	-0.035	15.852	0.602	0.602	0.000	0.000	0.000	0.000
249	A	320	VAL	0	-0.030	-0.025	12.233	0.336	0.336	0.000	0.000	0.000	0.000
250	A	321	PRO	0	0.002	0.016	14.197	-0.450	-0.450	0.000	0.000	0.000	0.000
251	A	322	ASP	-1	-0.814	-0.923	10.642	-27.043	-27.043	0.000	0.000	0.000	0.000
252	A	323	TRP	0	0.022	0.007	11.037	-2.373	-2.373	0.000	0.000	0.000	0.000
253	A	324	LEU	0	-0.010	-0.007	11.749	-0.982	-0.982	0.000	0.000	0.000	0.000
254	A	325	PHE	0	0.007	0.012	4.821	-1.890	-1.890	0.000	0.000	0.000	0.000
255	A	326	VAL	0	0.053	0.016	7.045	-4.709	-4.709	0.000	0.000	0.000	0.000
256	A	327	ALA	0	-0.039	-0.015	7.696	-2.175	-2.175	0.000	0.000	0.000	0.000
257	A	328	PHE	0	0.016	-0.016	7.248	-0.305	-0.305	0.000	0.000	0.000	0.000
258	A	329	ASN	0	0.020	0.023	2.433	-17.004	-13.293	0.998	-2.234	-2.475	-0.031
259	A	330	TRP	0	-0.033	-0.003	4.672	-3.715	-3.565	-0.001	-0.006	-0.143	0.000
260	A	331	LEU	0	-0.049	-0.016	7.293	2.311	2.311	0.000	0.000	0.000	0.000
261	A	332	GLY	0	0.055	0.015	4.958	2.759	2.759	0.000	0.000	0.000	0.000
262	A	333	TYR	0	-0.054	-0.068	2.175	5.494	8.400	0.665	-1.551	-2.019	-0.015
263	A	334	ALA	0	-0.009	-0.001	6.361	3.740	3.740	0.000	0.000	0.000	0.000
264	A	335	ASN	0	-0.009	-0.033	8.753	2.659	2.659	0.000	0.000	0.000	0.000
265	A	336	SER	0	0.017	0.000	9.154	1.106	1.106	0.000	0.000	0.000	0.000
266	A	337	ALA	0	-0.015	-0.001	10.966	1.711	1.711	0.000	0.000	0.000	0.000
267	A	338	MET	0	-0.052	-0.012	11.902	1.935	1.935	0.000	0.000	0.000	0.000
268	A	339	ASN	0	0.058	0.017	14.485	1.380	1.380	0.000	0.000	0.000	0.000
269	A	340	PRO	0	0.024	0.018	16.493	1.170	1.170	0.000	0.000	0.000	0.000
270	A	341	ILE	0	0.040	0.025	18.034	1.036	1.036	0.000	0.000	0.000	0.000
271	A	342	ILE	0	0.004	0.009	17.253	1.000	1.000	0.000	0.000	0.000	0.000
272	A	343	TYR	0	0.040	0.010	18.710	0.706	0.706	0.000	0.000	0.000	0.000
273	A	344	CYS	0	-0.012	0.013	22.997	0.820	0.820	0.000	0.000	0.000	0.000
274	A	345	ARG	1	0.865	0.927	23.943	12.208	12.208	0.000	0.000	0.000	0.000
275	A	346	SER	0	-0.037	-0.016	26.796	0.610	0.610	0.000	0.000	0.000	0.000
276	A	347	PRO	0	-0.038	-0.049	28.598	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	348	ASP	-1	-0.876	-0.939	30.483	-9.265	-9.265	0.000	0.000	0.000	0.000
278	A	349	PHE	0	0.036	0.024	24.227	0.137	0.137	0.000	0.000	0.000	0.000
279	A	350	ARG	1	0.916	0.967	27.995	10.043	10.043	0.000	0.000	0.000	0.000
280	A	351	LYS	1	0.925	0.949	29.327	8.656	8.656	0.000	0.000	0.000	0.000
281	A	352	ALA	0	-0.001	0.012	28.850	0.185	0.185	0.000	0.000	0.000	0.000
282	A	353	PHE	0	0.044	0.006	23.219	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	354	LYS	1	0.940	0.960	28.415	9.561	9.561	0.000	0.000	0.000	0.000
284	A	355	ARG	1	0.911	0.962	31.628	9.500	9.500	0.000	0.000	0.000	0.000
285	A	356	LEU	0	-0.057	-0.026	27.511	0.119	0.119	0.000	0.000	0.000	0.000
286	A	357	LEU	0	-0.059	-0.031	26.483	-0.082	-0.082	0.000	0.000	0.000	0.000
287	A	358	ALA	-1	-0.925	-0.924	30.459	-8.900	-8.900	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #288(A:1359:XF5)