FMO DATABASE

FMODB ID: P7Y2K

Calculation Name: 2Y04-A-Xray44

Preferred Name:

Target Type:

Ligand Name: cholesterol hemisuccinate

ligand 3-letter code: Y01

PDB ID: 2Y04

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	287
LigandCharge	68H=1
Software	ABINIT-MP 7.2

Total energy (hartree)

FMO2-HF: Electronic energy	-4020471.308194
FMO2-HF: Nuclear repulsion	3904688.103538
FMO2-HF: Total energy	-115783.204657
FMO2-MP2: Total energy	-116113.515139

3D Structure

Snapshot

Ligand structure

68H

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.
-231.779	-213.815	67.031	-30.204	-54.788	0.180

Interactive mode: IFIE and PIEDA for fragment #287(A:601:68H)

Summations of interaction energy for fragment #287(A:601:68H)

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.
-231.779	-213.815	67.031	-30.204	-54.788	-0.18

Interaction energy analysis for fragmet #287(A:601:68H)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.822 / q_NPA : 0.894

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	33	ALA	0	0.009	-0.005	25.938	-0.001	-0.001	0.000	0.000	0.000	0.000
2	A	34	GLU	-1	-0.878	-0.960	24.662	-11.213	-11.213	0.000	0.000	0.000	0.000
3	A	35	LEU	0	-0.024	-0.004	25.422	-0.149	-0.149	0.000	0.000	0.000	0.000
4	A	36	LEU	0	0.012	-0.003	23.402	-0.197	-0.197	0.000	0.000	0.000	0.000
5	A	37	SER	0	0.007	0.019	19.966	-0.336	-0.336	0.000	0.000	0.000	0.000
6	A	38	GLN	0	0.075	0.032	20.665	-0.352	-0.352	0.000	0.000	0.000	0.000
7	A	39	GLN	0	-0.026	-0.003	22.424	-0.162	-0.162	0.000	0.000	0.000	0.000
8	A	40	TRP	0	-0.030	-0.013	12.904	0.001	0.001	0.000	0.000	0.000	0.000
9	A	41	GLU	-1	-0.898	-0.955	17.391	-15.908	-15.908	0.000	0.000	0.000	0.000
10	A	42	ALA	0	-0.003	0.010	18.003	-0.643	-0.643	0.000	0.000	0.000	0.000
11	A	43	GLY	0	-0.010	-0.005	20.109	0.046	0.046	0.000	0.000	0.000	0.000
12	A	44	MET	0	0.007	0.004	13.499	-0.575	-0.575	0.000	0.000	0.000	0.000
13	A	45	SER	0	-0.020	-0.041	15.561	-0.975	-0.975	0.000	0.000	0.000	0.000
14	A	46	LEU	0	-0.035	0.003	16.858	0.024	0.024	0.000	0.000	0.000	0.000
15	A	47	LEU	0	0.010	0.006	14.814	0.096	0.096	0.000	0.000	0.000	0.000
16	A	48	MET	0	0.001	-0.001	9.956	-0.526	-0.526	0.000	0.000	0.000	0.000
17	A	49	ALA	0	0.018	0.016	14.224	-0.391	-0.391	0.000	0.000	0.000	0.000
18	A	50	LEU	0	-0.015	0.000	16.883	0.336	0.336	0.000	0.000	0.000	0.000
19	A	51	VAL	0	0.006	-0.002	12.579	0.357	0.357	0.000	0.000	0.000	0.000
20	A	52	VAL	0	0.017	0.009	12.899	-0.062	-0.062	0.000	0.000	0.000	0.000
21	A	53	LEU	0	-0.006	-0.008	14.925	0.385	0.385	0.000	0.000	0.000	0.000
22	A	54	LEU	0	-0.029	-0.006	17.398	0.649	0.649	0.000	0.000	0.000	0.000
23	A	55	ILE	0	-0.017	-0.004	11.643	0.696	0.696	0.000	0.000	0.000	0.000
24	A	56	VAL	0	0.031	0.009	15.873	0.559	0.559	0.000	0.000	0.000	0.000
25	A	57	ALA	0	-0.012	0.002	17.820	0.734	0.734	0.000	0.000	0.000	0.000
26	A	58	GLY	0	0.011	-0.004	19.540	0.556	0.556	0.000	0.000	0.000	0.000
27	A	59	ASN	0	-0.006	-0.038	15.320	0.905	0.905	0.000	0.000	0.000	0.000
28	A	60	VAL	0	0.032	0.034	18.948	0.425	0.425	0.000	0.000	0.000	0.000
29	A	61	LEU	0	-0.024	-0.001	21.608	0.680	0.680	0.000	0.000	0.000	0.000
30	A	62	VAL	0	-0.018	-0.009	20.354	0.620	0.620	0.000	0.000	0.000	0.000
31	A	63	ILE	0	0.026	0.014	18.729	0.568	0.568	0.000	0.000	0.000	0.000
32	A	64	ALA	0	0.055	0.031	22.958	0.508	0.508	0.000	0.000	0.000	0.000
33	A	65	ALA	0	-0.030	0.000	26.112	0.530	0.530	0.000	0.000	0.000	0.000
34	A	66	ILE	0	-0.051	-0.031	23.109	0.491	0.491	0.000	0.000	0.000	0.000
35	A	67	GLY	0	-0.003	-0.002	26.655	0.332	0.332	0.000	0.000	0.000	0.000
36	A	68	SER	0	-0.052	-0.034	28.058	0.420	0.420	0.000	0.000	0.000	0.000
37	A	69	THR	0	-0.033	-0.001	30.863	0.372	0.372	0.000	0.000	0.000	0.000
38	A	70	GLN	0	0.046	0.026	31.396	-0.077	-0.077	0.000	0.000	0.000	0.000
39	A	71	ARG	1	0.927	0.963	33.101	8.063	8.063	0.000	0.000	0.000	0.000
40	A	72	LEU	0	0.022	-0.005	28.176	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	73	GLN	0	0.043	0.049	28.008	-0.181	-0.181	0.000	0.000	0.000	0.000
42	A	74	THR	0	0.021	0.018	27.418	0.055	0.055	0.000	0.000	0.000	0.000
43	A	75	LEU	0	0.030	0.007	26.100	-0.229	-0.229	0.000	0.000	0.000	0.000
44	A	76	THR	0	0.033	0.013	22.635	-0.199	-0.199	0.000	0.000	0.000	0.000
45	A	77	ASN	0	-0.005	-0.018	22.083	-0.728	-0.728	0.000	0.000	0.000	0.000
46	A	78	LEU	0	-0.011	0.012	22.341	-0.312	-0.312	0.000	0.000	0.000	0.000
47	A	79	PHE	0	0.013	0.005	18.392	-0.426	-0.426	0.000	0.000	0.000	0.000
48	A	80	ILE	0	-0.011	0.005	17.614	-0.672	-0.672	0.000	0.000	0.000	0.000
49	A	81	THR	0	-0.004	-0.009	18.230	-0.421	-0.421	0.000	0.000	0.000	0.000
50	A	82	SER	0	0.015	0.020	15.242	-0.561	-0.561	0.000	0.000	0.000	0.000
51	A	83	LEU	0	0.010	-0.004	12.430	-0.639	-0.639	0.000	0.000	0.000	0.000
52	A	84	ALA	0	0.058	0.023	13.788	-0.989	-0.989	0.000	0.000	0.000	0.000
53	A	85	CYS	0	-0.084	-0.036	15.680	-0.129	-0.129	0.000	0.000	0.000	0.000
54	A	86	ALA	0	0.038	0.016	10.332	-0.724	-0.724	0.000	0.000	0.000	0.000
55	A	87	ASP	-1	-0.862	-0.932	10.894	-23.615	-23.615	0.000	0.000	0.000	0.000
56	A	88	LEU	0	-0.046	-0.025	12.226	-0.641	-0.641	0.000	0.000	0.000	0.000
57	A	89	VAL	0	-0.016	-0.012	10.181	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	90	VAL	0	0.058	0.016	7.173	-1.609	-1.609	0.000	0.000	0.000	0.000
59	A	91	GLY	0	-0.010	-0.002	9.521	-0.999	-0.999	0.000	0.000	0.000	0.000
60	A	92	LEU	0	-0.028	-0.030	12.723	0.391	0.391	0.000	0.000	0.000	0.000
61	A	93	LEU	0	-0.019	-0.005	10.749	0.516	0.516	0.000	0.000	0.000	0.000
62	A	94	VAL	0	-0.008	0.019	5.148	-0.368	-0.368	0.000	0.000	0.000	0.000
63	A	95	VAL	0	0.044	0.006	6.655	-2.137	-2.137	0.000	0.000	0.000	0.000
64	A	96	PRO	0	-0.002	0.009	8.427	0.170	0.170	0.000	0.000	0.000	0.000
65	A	97	PHE	0	0.006	0.014	7.659	0.946	0.946	0.000	0.000	0.000	0.000
66	A	98	GLY	0	0.049	0.032	5.557	0.234	0.234	0.000	0.000	0.000	0.000
67	A	99	ALA	0	-0.009	-0.011	6.168	0.859	0.859	0.000	0.000	0.000	0.000
68	A	100	THR	0	-0.079	-0.030	9.652	1.621	1.621	0.000	0.000	0.000	0.000
69	A	101	LEU	0	0.023	0.026	4.737	1.125	1.200	-0.001	-0.002	-0.072	0.000
70	A	102	VAL	0	-0.023	-0.015	7.148	1.471	1.471	0.000	0.000	0.000	0.000
71	A	103	VAL	0	-0.052	-0.035	9.533	1.694	1.694	0.000	0.000	0.000	0.000
72	A	104	ARG	1	0.962	0.966	12.653	17.481	17.481	0.000	0.000	0.000	0.000
73	A	105	GLY	0	0.001	0.025	11.975	1.132	1.132	0.000	0.000	0.000	0.000
74	A	106	THR	0	-0.039	-0.016	10.859	-0.065	-0.065	0.000	0.000	0.000	0.000
75	A	107	TRP	0	-0.027	-0.013	6.785	-1.222	-1.222	0.000	0.000	0.000	0.000
76	A	108	LEU	0	0.001	-0.008	10.488	1.574	1.574	0.000	0.000	0.000	0.000
77	A	109	TRP	0	-0.029	-0.031	10.674	2.094	2.094	0.000	0.000	0.000	0.000
78	A	110	GLY	0	0.028	0.022	13.417	0.349	0.349	0.000	0.000	0.000	0.000
79	A	111	SER	0	0.088	0.021	11.621	-1.114	-1.114	0.000	0.000	0.000	0.000
80	A	112	PHE	0	0.009	0.010	10.825	-1.679	-1.679	0.000	0.000	0.000	0.000
81	A	113	LEU	0	0.031	0.000	11.262	-1.205	-1.205	0.000	0.000	0.000	0.000
82	A	199	CYS	0	-0.046	-0.002	5.702	-3.736	-3.645	-0.002	-0.002	-0.087	0.000
83	A	115	GLU	-1	-0.834	-0.928	6.285	-28.078	-28.078	0.000	0.000	0.000	0.000
84	A	116	LEU	0	-0.018	-0.006	7.362	-2.622	-2.622	0.000	0.000	0.000	0.000
85	A	117	TRP	0	-0.035	-0.028	2.418	-4.630	-3.726	2.021	-0.655	-2.269	-0.006
86	A	118	THR	0	0.018	-0.002	2.485	-7.679	-6.755	0.593	-0.281	-1.235	-0.001
87	A	119	SER	0	-0.022	-0.019	4.007	-2.904	-2.768	-0.001	0.009	-0.145	0.000
88	A	120	LEU	0	-0.025	-0.007	7.230	0.399	0.399	0.000	0.000	0.000	0.000
89	A	121	ASP	-1	-0.790	-0.856	1.710	-129.334	-134.192	23.736	-9.998	-8.881	-0.115
90	A	122	VAL	0	0.024	0.006	2.570	-2.193	0.696	5.308	-2.048	-6.149	0.012
91	A	123	LEU	0	-0.030	-0.009	3.605	5.136	5.113	0.008	0.486	-0.472	0.000
92	A	124	CYS	0	-0.042	-0.020	6.275	4.368	4.368	0.000	0.000	0.000	0.000
93	A	125	VAL	0	0.003	0.009	2.351	2.942	4.233	0.919	-0.482	-1.728	0.000
94	A	126	THR	0	0.028	0.011	4.036	3.455	3.642	-0.001	-0.012	-0.174	0.000
95	A	127	ALA	0	0.056	0.035	5.784	2.168	2.168	0.000	0.000	0.000	0.000
96	A	128	SER	0	-0.053	-0.016	7.859	2.509	2.509	0.000	0.000	0.000	0.000
97	A	129	ILE	0	-0.012	-0.008	7.289	1.810	1.810	0.000	0.000	0.000	0.000
98	A	130	GLU	-1	-0.849	-0.933	9.505	-17.511	-17.511	0.000	0.000	0.000	0.000
99	A	131	THR	0	-0.062	-0.052	11.469	1.700	1.700	0.000	0.000	0.000	0.000
100	A	132	LEU	0	-0.033	-0.021	11.783	1.329	1.329	0.000	0.000	0.000	0.000
101	A	133	CYS	0	-0.017	0.009	13.803	0.937	0.937	0.000	0.000	0.000	0.000
102	A	134	VAL	0	0.018	0.030	15.619	0.939	0.939	0.000	0.000	0.000	0.000
103	A	135	ILE	0	-0.032	-0.002	16.745	0.838	0.838	0.000	0.000	0.000	0.000
104	A	136	ALA	0	0.026	0.004	18.380	0.664	0.664	0.000	0.000	0.000	0.000
105	A	137	ILE	0	0.024	0.006	19.014	0.634	0.634	0.000	0.000	0.000	0.000
106	A	138	ASP	-1	-0.813	-0.918	21.550	-10.172	-10.172	0.000	0.000	0.000	0.000
107	A	139	ARG	1	0.822	0.903	23.064	10.810	10.810	0.000	0.000	0.000	0.000
108	A	140	TYR	0	0.060	0.020	24.189	0.355	0.355	0.000	0.000	0.000	0.000
109	A	141	LEU	0	0.015	0.003	25.854	0.382	0.382	0.000	0.000	0.000	0.000
110	A	142	ALA	0	-0.060	-0.042	27.576	0.351	0.351	0.000	0.000	0.000	0.000
111	A	143	ILE	0	-0.046	-0.012	28.835	0.260	0.260	0.000	0.000	0.000	0.000
112	A	144	THR	0	0.027	0.030	29.846	0.233	0.233	0.000	0.000	0.000	0.000
113	A	145	SER	0	-0.041	-0.027	31.795	0.178	0.178	0.000	0.000	0.000	0.000
114	A	146	PRO	0	0.053	0.036	33.284	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	147	PHE	0	0.001	0.004	34.238	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	148	ARG	1	0.983	0.977	33.034	7.638	7.638	0.000	0.000	0.000	0.000
117	A	149	TYR	0	-0.028	-0.026	26.634	0.039	0.039	0.000	0.000	0.000	0.000
118	A	150	GLN	0	-0.015	0.009	31.448	-0.116	-0.116	0.000	0.000	0.000	0.000
119	A	151	SER	0	-0.018	-0.016	33.942	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	152	LEU	0	-0.043	-0.002	30.028	0.002	0.002	0.000	0.000	0.000	0.000
121	A	153	MET	0	-0.015	0.003	23.759	-0.160	-0.160	0.000	0.000	0.000	0.000
122	A	154	THR	0	0.031	0.012	29.060	0.086	0.086	0.000	0.000	0.000	0.000
123	A	155	ARG	1	0.940	0.929	28.012	9.284	9.284	0.000	0.000	0.000	0.000
124	A	156	ALA	0	0.001	0.001	27.000	-0.330	-0.330	0.000	0.000	0.000	0.000
125	A	157	ARG	1	0.934	0.956	26.465	8.675	8.675	0.000	0.000	0.000	0.000
126	A	158	ALA	0	0.058	0.032	23.575	-0.304	-0.304	0.000	0.000	0.000	0.000
127	A	159	LYS	1	0.989	0.986	22.111	10.316	10.316	0.000	0.000	0.000	0.000
128	A	160	VAL	0	-0.004	0.013	21.747	-0.423	-0.423	0.000	0.000	0.000	0.000
129	A	161	ILE	0	0.000	0.007	18.922	-0.388	-0.388	0.000	0.000	0.000	0.000
130	A	162	ILE	0	0.023	0.010	17.258	-0.436	-0.436	0.000	0.000	0.000	0.000
131	A	163	CYS	0	-0.021	-0.012	16.665	-0.668	-0.668	0.000	0.000	0.000	0.000
132	A	164	THR	0	-0.011	-0.005	17.055	-0.351	-0.351	0.000	0.000	0.000	0.000
133	A	165	VAL	0	-0.002	-0.002	12.611	-0.289	-0.289	0.000	0.000	0.000	0.000
134	A	166	TRP	0	0.004	-0.010	11.242	-1.151	-1.151	0.000	0.000	0.000	0.000
135	A	167	ALA	0	-0.037	-0.004	12.999	-0.824	-0.824	0.000	0.000	0.000	0.000
136	A	168	ILE	0	-0.002	-0.004	11.603	-0.386	-0.386	0.000	0.000	0.000	0.000
137	A	169	SER	0	0.055	0.019	8.809	-1.032	-1.032	0.000	0.000	0.000	0.000
138	A	170	ALA	0	0.003	0.012	8.943	-1.877	-1.877	0.000	0.000	0.000	0.000
139	A	171	LEU	0	-0.075	-0.027	11.085	-0.608	-0.608	0.000	0.000	0.000	0.000
140	A	172	VAL	0	0.006	-0.013	6.456	-0.263	-0.263	0.000	0.000	0.000	0.000
141	A	173	SER	0	-0.044	-0.024	6.143	-1.925	-1.925	0.000	0.000	0.000	0.000
142	A	174	PHE	0	0.066	0.014	7.065	-1.708	-1.708	0.000	0.000	0.000	0.000
143	A	175	LEU	0	0.001	0.018	10.374	-0.072	-0.072	0.000	0.000	0.000	0.000
144	A	176	PRO	0	0.011	0.007	7.775	0.438	0.438	0.000	0.000	0.000	0.000
145	A	177	ILE	0	0.017	-0.002	5.281	-0.040	-0.040	0.000	0.000	0.000	0.000
146	A	178	MET	0	-0.031	-0.020	8.933	0.727	0.727	0.000	0.000	0.000	0.000
147	A	179	MET	0	-0.072	-0.033	12.172	1.564	1.564	0.000	0.000	0.000	0.000
148	A	180	HIS	0	-0.031	-0.014	11.269	0.092	0.092	0.000	0.000	0.000	0.000
149	A	181	TRP	0	0.024	0.011	9.954	0.100	0.100	0.000	0.000	0.000	0.000
150	A	182	TRP	0	-0.043	-0.012	6.413	-0.615	-0.615	0.000	0.000	0.000	0.000
151	A	183	ARG	1	0.892	0.963	8.084	20.830	20.830	0.000	0.000	0.000	0.000
152	A	184	ASP	-1	-0.860	-0.938	11.194	-18.348	-18.348	0.000	0.000	0.000	0.000
153	A	185	GLU	-1	-0.959	-0.991	13.337	-14.358	-14.358	0.000	0.000	0.000	0.000
154	A	186	ASP	-1	-0.929	-0.959	14.937	-16.586	-16.586	0.000	0.000	0.000	0.000
155	A	187	PRO	0	0.000	0.007	16.649	-0.132	-0.132	0.000	0.000	0.000	0.000
156	A	188	GLN	0	0.002	-0.013	10.401	0.811	0.811	0.000	0.000	0.000	0.000
157	A	189	ALA	0	0.007	0.003	11.845	-0.824	-0.824	0.000	0.000	0.000	0.000
158	A	190	LEU	0	0.022	0.010	12.775	-0.702	-0.702	0.000	0.000	0.000	0.000
159	A	191	LYS	1	0.900	0.954	14.611	16.013	16.013	0.000	0.000	0.000	0.000
160	A	198	CYS	0	-0.061	-0.014	9.627	-2.149	-2.149	0.000	0.000	0.000	0.000
161	A	193	TYR	0	-0.018	-0.015	9.717	0.408	0.408	0.000	0.000	0.000	0.000
162	A	194	GLN	0	-0.036	-0.012	12.720	0.518	0.518	0.000	0.000	0.000	0.000
163	A	195	ASP	-1	-0.864	-0.927	14.117	-18.082	-18.082	0.000	0.000	0.000	0.000
164	A	196	PRO	0	-0.016	-0.011	12.945	-1.290	-1.290	0.000	0.000	0.000	0.000
165	A	197	GLY	0	-0.010	0.011	12.848	-0.786	-0.786	0.000	0.000	0.000	0.000
166	A	200	ASP	-1	-0.850	-0.947	4.883	-37.055	-36.918	-0.001	-0.006	-0.130	0.000
167	A	201	PHE	0	-0.091	-0.040	2.190	-10.783	-6.999	2.931	-1.503	-5.212	-0.013
168	A	202	VAL	0	0.060	0.038	4.668	-0.788	-0.646	-0.001	-0.009	-0.131	0.000
169	A	203	THR	0	0.005	-0.003	4.624	0.953	1.054	-0.001	-0.003	-0.097	0.000
170	A	204	ASN	0	-0.001	0.022	7.935	1.181	1.181	0.000	0.000	0.000	0.000
171	A	205	ARG	1	0.944	0.934	8.132	16.466	16.466	0.000	0.000	0.000	0.000
172	A	206	ALA	0	0.008	0.017	9.184	-0.173	-0.173	0.000	0.000	0.000	0.000
173	A	207	TYR	0	0.033	0.005	2.678	-2.902	-2.125	0.159	-0.155	-0.780	-0.001
174	A	208	ALA	0	0.052	0.034	4.171	-2.518	-2.284	0.000	-0.040	-0.194	0.000
175	A	209	ILE	0	0.007	0.002	4.774	-1.574	-1.476	-0.001	-0.003	-0.094	0.000
176	A	210	ALA	0	0.006	0.000	7.053	0.026	0.026	0.000	0.000	0.000	0.000
177	A	211	SER	0	0.011	0.013	2.319	-11.521	-8.970	1.743	-1.738	-2.556	-0.022
178	A	212	SER	0	0.042	0.017	3.753	-1.852	-1.099	0.011	-0.222	-0.541	-0.001
179	A	213	ILE	0	-0.047	-0.029	4.561	1.916	1.980	0.000	-0.006	-0.057	0.000
180	A	214	ILE	0	-0.050	-0.031	6.828	1.327	1.327	0.000	0.000	0.000	0.000
181	A	215	SER	0	0.015	0.017	3.116	-0.752	0.120	0.129	-0.316	-0.685	0.002
182	A	216	PHE	0	0.016	0.008	5.056	0.408	0.610	-0.001	-0.005	-0.195	0.000
183	A	217	TYR	0	-0.043	-0.043	6.561	2.041	2.041	0.000	0.000	0.000	0.000
184	A	218	ILE	0	0.016	0.011	9.604	1.334	1.334	0.000	0.000	0.000	0.000
185	A	219	PRO	0	0.049	0.015	9.001	1.235	1.235	0.000	0.000	0.000	0.000
186	A	220	LEU	0	0.020	0.006	10.481	0.971	0.971	0.000	0.000	0.000	0.000
187	A	221	LEU	0	-0.024	-0.012	12.191	0.995	0.995	0.000	0.000	0.000	0.000
188	A	222	ILE	0	-0.025	-0.009	14.541	0.889	0.889	0.000	0.000	0.000	0.000
189	A	223	MET	0	0.012	-0.011	14.421	0.602	0.602	0.000	0.000	0.000	0.000
190	A	224	ILE	0	0.013	0.015	15.983	0.589	0.589	0.000	0.000	0.000	0.000
191	A	225	PHE	0	-0.026	-0.013	18.155	0.761	0.761	0.000	0.000	0.000	0.000
192	A	226	VAL	0	-0.007	-0.016	19.831	0.546	0.546	0.000	0.000	0.000	0.000
193	A	227	ALA	0	0.037	0.025	19.560	0.432	0.432	0.000	0.000	0.000	0.000
194	A	228	LEU	0	-0.036	-0.021	21.464	0.431	0.431	0.000	0.000	0.000	0.000
195	A	229	ARG	1	0.905	0.963	24.214	10.216	10.216	0.000	0.000	0.000	0.000
196	A	230	VAL	0	0.034	0.018	24.027	0.372	0.372	0.000	0.000	0.000	0.000
197	A	231	TYR	0	-0.032	-0.016	25.669	0.354	0.354	0.000	0.000	0.000	0.000
198	A	232	ARG	1	0.926	0.966	27.356	9.051	9.051	0.000	0.000	0.000	0.000
199	A	233	GLU	-1	-0.888	-0.967	29.849	-8.179	-8.179	0.000	0.000	0.000	0.000
200	A	234	ALA	0	-0.035	0.015	29.218	0.146	0.146	0.000	0.000	0.000	0.000
201	A	235	LYS	1	0.909	0.940	31.228	8.583	8.583	0.000	0.000	0.000	0.000
202	A	236	GLU	-1	-0.984	-0.963	33.616	-7.544	-7.544	0.000	0.000	0.000	0.000
203	A	237	GLN	0	0.042	0.013	33.605	-0.077	-0.077	0.000	0.000	0.000	0.000
204	A	238	NME	0	-0.038	-0.009	37.288	0.105	0.105	0.000	0.000	0.000	0.000
205	A	277	ACE	0	0.020	-0.007	43.161	0.005	0.005	0.000	0.000	0.000	0.000
206	A	278	SER	0	0.024	-0.003	41.644	-0.042	-0.042	0.000	0.000	0.000	0.000
207	A	279	ARG	1	1.078	1.049	40.360	7.075	7.075	0.000	0.000	0.000	0.000
208	A	280	VAL	0	-0.005	-0.018	39.376	-0.181	-0.181	0.000	0.000	0.000	0.000
209	A	281	MET	0	-0.041	-0.024	37.995	-0.257	-0.257	0.000	0.000	0.000	0.000
210	A	282	LEU	0	0.114	0.070	35.474	-0.165	-0.165	0.000	0.000	0.000	0.000
211	A	283	MET	0	-0.018	-0.004	34.645	-0.227	-0.227	0.000	0.000	0.000	0.000
212	A	284	ARG	1	0.915	0.951	33.680	7.703	7.703	0.000	0.000	0.000	0.000
213	A	285	GLU	-1	-0.904	-0.946	31.433	-8.671	-8.671	0.000	0.000	0.000	0.000
214	A	286	HIS	0	0.021	0.009	29.802	-0.459	-0.459	0.000	0.000	0.000	0.000
215	A	287	LYS	1	0.873	0.943	29.333	8.913	8.913	0.000	0.000	0.000	0.000
216	A	288	ALA	0	-0.007	-0.011	27.308	-0.366	-0.366	0.000	0.000	0.000	0.000
217	A	289	LEU	0	0.082	0.034	25.280	-0.463	-0.463	0.000	0.000	0.000	0.000
218	A	290	LYS	1	0.979	1.002	24.264	9.750	9.750	0.000	0.000	0.000	0.000
219	A	291	THR	0	-0.019	0.001	22.826	-0.272	-0.272	0.000	0.000	0.000	0.000
220	A	292	LEU	0	0.029	0.025	20.476	-0.487	-0.487	0.000	0.000	0.000	0.000
221	A	293	GLY	0	0.043	0.020	19.563	-0.511	-0.511	0.000	0.000	0.000	0.000
222	A	294	ILE	0	-0.066	-0.045	19.761	-0.278	-0.278	0.000	0.000	0.000	0.000
223	A	295	ILE	0	-0.043	-0.015	16.228	-0.435	-0.435	0.000	0.000	0.000	0.000
224	A	296	MET	0	0.014	0.013	15.082	-0.659	-0.659	0.000	0.000	0.000	0.000
225	A	297	GLY	0	0.009	0.010	14.860	-0.754	-0.754	0.000	0.000	0.000	0.000
226	A	298	VAL	0	0.008	-0.003	14.732	-0.242	-0.242	0.000	0.000	0.000	0.000
227	A	299	PHE	0	0.054	0.035	7.199	-0.717	-0.717	0.000	0.000	0.000	0.000
228	A	300	THR	0	-0.025	-0.024	10.817	-1.412	-1.412	0.000	0.000	0.000	0.000
229	A	301	LEU	0	-0.041	-0.025	12.438	-0.610	-0.610	0.000	0.000	0.000	0.000
230	A	302	CYS	0	-0.062	-0.025	10.191	-0.114	-0.114	0.000	0.000	0.000	0.000
231	A	303	TRP	0	0.078	0.047	3.205	-4.058	-2.184	0.132	-0.631	-1.374	0.004
232	A	304	LEU	0	-0.051	-0.021	8.377	-1.171	-1.171	0.000	0.000	0.000	0.000
233	A	305	PRO	0	-0.012	-0.002	10.114	-0.142	-0.142	0.000	0.000	0.000	0.000
234	A	306	PHE	0	0.067	0.034	2.307	-4.141	-1.440	3.531	-1.389	-4.843	-0.005
235	A	307	PHE	0	0.053	0.015	2.575	-4.959	-2.383	2.816	-1.076	-4.316	0.010
236	A	308	LEU	0	-0.027	0.013	6.274	1.362	1.362	0.000	0.000	0.000	0.000
237	A	309	VAL	0	0.011	0.003	8.557	1.038	1.038	0.000	0.000	0.000	0.000
238	A	310	ASN	0	-0.047	-0.020	2.253	-2.838	-2.286	3.122	-1.411	-2.264	0.004
239	A	311	ILE	0	-0.006	0.002	5.688	1.372	1.372	0.000	0.000	0.000	0.000
240	A	312	VAL	0	0.007	-0.004	8.159	1.016	1.016	0.000	0.000	0.000	0.000
241	A	313	ASN	0	0.061	0.027	8.132	2.657	2.657	0.000	0.000	0.000	0.000
242	A	314	VAL	0	-0.088	-0.022	8.264	0.914	0.914	0.000	0.000	0.000	0.000
243	A	315	PHE	0	-0.058	-0.045	10.847	1.175	1.175	0.000	0.000	0.000	0.000
244	A	316	ASN	0	0.004	-0.008	13.544	0.948	0.948	0.000	0.000	0.000	0.000
245	A	317	ARG	1	0.983	0.993	12.543	17.879	17.879	0.000	0.000	0.000	0.000
246	A	318	ASP	-1	-0.894	-0.925	14.450	-15.670	-15.670	0.000	0.000	0.000	0.000
247	A	319	LEU	0	-0.103	-0.050	15.610	0.468	0.468	0.000	0.000	0.000	0.000
248	A	320	VAL	0	-0.022	-0.016	12.168	0.332	0.332	0.000	0.000	0.000	0.000
249	A	321	PRO	0	0.002	0.011	13.476	-0.667	-0.667	0.000	0.000	0.000	0.000
250	A	322	ASP	-1	-0.846	-0.929	9.283	-28.079	-28.079	0.000	0.000	0.000	0.000
251	A	323	TRP	0	0.053	0.010	9.641	-2.339	-2.339	0.000	0.000	0.000	0.000
252	A	324	LEU	0	-0.032	-0.002	10.659	-1.207	-1.207	0.000	0.000	0.000	0.000
253	A	325	PHE	0	0.031	0.009	5.292	-1.456	-1.456	0.000	0.000	0.000	0.000
254	A	326	VAL	0	0.049	0.027	5.837	-4.232	-4.232	0.000	0.000	0.000	0.000
255	A	327	ALA	0	-0.040	-0.023	6.859	-2.546	-2.546	0.000	0.000	0.000	0.000
256	A	328	PHE	0	0.017	-0.012	8.055	-0.251	-0.251	0.000	0.000	0.000	0.000
257	A	329	ASN	0	0.019	0.035	1.759	-36.906	-41.034	18.358	-7.084	-7.146	-0.037
258	A	330	TRP	0	0.012	0.004	5.395	-0.442	-0.304	-0.001	-0.004	-0.133	0.000
259	A	331	LEU	0	-0.054	-0.018	7.587	2.216	2.216	0.000	0.000	0.000	0.000
260	A	332	GLY	0	0.036	0.011	5.927	2.047	2.047	0.000	0.000	0.000	0.000
261	A	333	TYR	0	-0.046	-0.050	2.246	5.718	8.638	1.525	-1.618	-2.828	-0.011
262	A	334	ALA	0	0.007	0.006	7.391	2.723	2.723	0.000	0.000	0.000	0.000
263	A	335	ASN	0	0.048	-0.003	9.742	3.442	3.442	0.000	0.000	0.000	0.000
264	A	336	SER	0	-0.014	0.005	9.822	0.857	0.857	0.000	0.000	0.000	0.000
265	A	337	ALA	0	-0.019	-0.010	11.920	1.438	1.438	0.000	0.000	0.000	0.000
266	A	338	MET	0	-0.034	-0.011	13.227	1.695	1.695	0.000	0.000	0.000	0.000
267	A	339	ASN	0	0.071	0.030	14.607	1.267	1.267	0.000	0.000	0.000	0.000
268	A	340	PRO	0	0.009	0.011	17.176	1.019	1.019	0.000	0.000	0.000	0.000
269	A	341	ILE	0	0.033	0.021	19.294	0.879	0.879	0.000	0.000	0.000	0.000
270	A	342	ILE	0	0.015	0.012	18.125	0.908	0.908	0.000	0.000	0.000	0.000
271	A	343	TYR	0	0.002	-0.006	18.621	0.614	0.614	0.000	0.000	0.000	0.000
272	A	344	CYS	0	-0.015	0.004	23.559	0.694	0.694	0.000	0.000	0.000	0.000
273	A	345	ARG	1	0.843	0.908	24.759	11.369	11.369	0.000	0.000	0.000	0.000
274	A	346	SER	0	-0.046	-0.016	27.457	0.568	0.568	0.000	0.000	0.000	0.000
275	A	347	PRO	0	-0.030	-0.041	29.094	-0.027	-0.027	0.000	0.000	0.000	0.000
276	A	348	ASP	-1	-0.917	-0.955	30.721	-8.877	-8.877	0.000	0.000	0.000	0.000
277	A	349	PHE	0	0.044	0.025	24.227	0.123	0.123	0.000	0.000	0.000	0.000
278	A	350	ARG	1	0.927	0.969	28.551	9.578	9.578	0.000	0.000	0.000	0.000
279	A	351	LYS	1	0.913	0.946	30.272	8.347	8.347	0.000	0.000	0.000	0.000
280	A	352	ALA	0	0.013	0.013	29.650	0.169	0.169	0.000	0.000	0.000	0.000
281	A	353	PHE	0	0.030	0.004	23.794	-0.022	-0.022	0.000	0.000	0.000	0.000
282	A	354	LYS	1	0.938	0.971	29.227	9.160	9.160	0.000	0.000	0.000	0.000
283	A	355	ARG	1	0.897	0.928	31.888	9.173	9.173	0.000	0.000	0.000	0.000
284	A	356	LEU	0	-0.058	-0.022	27.765	0.112	0.112	0.000	0.000	0.000	0.000
285	A	357	LEU	0	-0.064	-0.036	27.308	-0.024	-0.024	0.000	0.000	0.000	0.000
286	A	358	ALA	-1	-0.917	-0.920	31.049	-8.732	-8.732	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #287(A:601:68H)