FMO DATABASE

FMODB ID: P8G5Y

Calculation Name: 2Y02-A-Xray44

Preferred Name:

Target Type:

Ligand Name: cholesterol hemisuccinate

ligand 3-letter code: Y01

PDB ID: 2Y02

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	WHJ=1
Software	ABINIT-MP 7.2

Total energy (hartree)

FMO2-HF: Electronic energy	-4065148.503662
FMO2-HF: Nuclear repulsion	3948930.756938
FMO2-HF: Total energy	-116217.746724
FMO2-MP2: Total energy	-116549.435441

3D Structure

Snapshot

Ligand structure

WHJ

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.
-275.208	-245.590	98.244	-43.945	-83.914	0.182

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

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

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.
-275.208	-245.59	98.244	-43.945	-83.914	-0.182

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.818 / q_NPA : 0.891

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	0.003	-0.005	23.879	0.019	0.019	0.000	0.000	0.000	0.000
2	A	34	GLU	-1	-0.857	-0.952	23.145	-11.175	-11.175	0.000	0.000	0.000	0.000
3	A	35	LEU	0	-0.016	-0.005	24.132	-0.201	-0.201	0.000	0.000	0.000	0.000
4	A	36	LEU	0	0.002	-0.002	20.961	-0.153	-0.153	0.000	0.000	0.000	0.000
5	A	37	SER	0	0.012	0.013	19.197	-0.294	-0.294	0.000	0.000	0.000	0.000
6	A	38	GLN	0	0.052	0.020	19.312	-0.349	-0.349	0.000	0.000	0.000	0.000
7	A	39	GLN	0	-0.041	-0.011	21.145	-0.200	-0.200	0.000	0.000	0.000	0.000
8	A	40	TRP	0	-0.018	-0.008	11.176	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	41	GLU	-1	-0.896	-0.946	16.154	-15.817	-15.817	0.000	0.000	0.000	0.000
10	A	42	ALA	0	-0.016	0.002	16.947	-0.564	-0.564	0.000	0.000	0.000	0.000
11	A	43	GLY	0	-0.008	-0.012	18.522	-0.077	-0.077	0.000	0.000	0.000	0.000
12	A	44	MET	0	0.003	0.007	11.986	-0.583	-0.583	0.000	0.000	0.000	0.000
13	A	45	SER	0	0.004	-0.017	14.093	-1.074	-1.074	0.000	0.000	0.000	0.000
14	A	46	LEU	0	-0.038	-0.003	15.885	-0.253	-0.253	0.000	0.000	0.000	0.000
15	A	47	LEU	0	0.005	0.006	13.240	0.081	0.081	0.000	0.000	0.000	0.000
16	A	48	MET	0	-0.006	-0.007	8.829	-0.632	-0.632	0.000	0.000	0.000	0.000
17	A	49	ALA	0	0.010	0.005	13.127	-0.557	-0.557	0.000	0.000	0.000	0.000
18	A	50	LEU	0	-0.020	0.002	16.074	0.258	0.258	0.000	0.000	0.000	0.000
19	A	51	VAL	0	-0.002	-0.009	11.361	0.271	0.271	0.000	0.000	0.000	0.000
20	A	52	VAL	0	0.034	0.022	12.514	-0.179	-0.179	0.000	0.000	0.000	0.000
21	A	53	LEU	0	0.008	0.006	14.462	0.321	0.321	0.000	0.000	0.000	0.000
22	A	54	LEU	0	-0.038	-0.014	16.803	0.538	0.538	0.000	0.000	0.000	0.000
23	A	55	ILE	0	-0.028	-0.004	11.639	0.578	0.578	0.000	0.000	0.000	0.000
24	A	56	VAL	0	0.031	0.016	15.823	0.384	0.384	0.000	0.000	0.000	0.000
25	A	57	ALA	0	-0.001	-0.001	17.837	0.683	0.683	0.000	0.000	0.000	0.000
26	A	58	GLY	0	0.018	0.003	19.769	0.581	0.581	0.000	0.000	0.000	0.000
27	A	59	ASN	0	-0.016	-0.044	15.230	0.904	0.904	0.000	0.000	0.000	0.000
28	A	60	VAL	0	0.038	0.032	18.901	0.391	0.391	0.000	0.000	0.000	0.000
29	A	61	LEU	0	-0.015	0.005	21.561	0.675	0.675	0.000	0.000	0.000	0.000
30	A	62	VAL	0	-0.029	-0.010	20.512	0.648	0.648	0.000	0.000	0.000	0.000
31	A	63	ILE	0	0.025	0.015	18.749	0.585	0.585	0.000	0.000	0.000	0.000
32	A	64	ALA	0	0.032	0.017	23.064	0.526	0.526	0.000	0.000	0.000	0.000
33	A	65	ALA	0	-0.019	-0.014	26.145	0.543	0.543	0.000	0.000	0.000	0.000
34	A	66	ILE	0	-0.049	-0.030	23.095	0.559	0.559	0.000	0.000	0.000	0.000
35	A	67	GLY	0	-0.018	-0.012	26.770	0.369	0.369	0.000	0.000	0.000	0.000
36	A	68	SER	0	-0.042	-0.014	28.194	0.427	0.427	0.000	0.000	0.000	0.000
37	A	69	THR	0	0.002	-0.015	30.970	0.470	0.470	0.000	0.000	0.000	0.000
38	A	70	GLN	0	0.052	0.031	31.578	-0.138	-0.138	0.000	0.000	0.000	0.000
39	A	71	ARG	1	0.925	0.969	32.814	8.255	8.255	0.000	0.000	0.000	0.000
40	A	72	LEU	0	-0.007	-0.010	27.873	0.000	0.000	0.000	0.000	0.000	0.000
41	A	73	GLN	0	0.007	0.032	28.020	-0.375	-0.375	0.000	0.000	0.000	0.000
42	A	74	THR	0	0.035	0.013	27.522	0.049	0.049	0.000	0.000	0.000	0.000
43	A	75	LEU	0	0.037	0.013	26.161	-0.246	-0.246	0.000	0.000	0.000	0.000
44	A	76	THR	0	0.023	0.008	23.072	-0.227	-0.227	0.000	0.000	0.000	0.000
45	A	77	ASN	0	-0.020	-0.033	22.373	-0.814	-0.814	0.000	0.000	0.000	0.000
46	A	78	LEU	0	-0.014	0.011	22.839	-0.279	-0.279	0.000	0.000	0.000	0.000
47	A	79	PHE	0	0.021	0.011	18.616	-0.492	-0.492	0.000	0.000	0.000	0.000
48	A	80	ILE	0	-0.025	-0.001	17.827	-0.757	-0.757	0.000	0.000	0.000	0.000
49	A	81	THR	0	-0.006	-0.010	18.571	-0.483	-0.483	0.000	0.000	0.000	0.000
50	A	82	SER	0	0.007	0.009	15.344	-0.576	-0.576	0.000	0.000	0.000	0.000
51	A	83	LEU	0	0.017	0.004	12.644	-0.761	-0.761	0.000	0.000	0.000	0.000
52	A	84	ALA	0	0.047	0.026	14.041	-1.073	-1.073	0.000	0.000	0.000	0.000
53	A	85	CYS	0	-0.069	-0.028	15.680	-0.187	-0.187	0.000	0.000	0.000	0.000
54	A	86	ALA	0	0.028	0.021	10.248	-0.698	-0.698	0.000	0.000	0.000	0.000
55	A	87	ASP	-1	-0.838	-0.909	10.762	-25.017	-25.017	0.000	0.000	0.000	0.000
56	A	88	LEU	0	-0.062	-0.034	12.246	-0.586	-0.586	0.000	0.000	0.000	0.000
57	A	89	VAL	0	-0.002	-0.010	10.253	0.068	0.068	0.000	0.000	0.000	0.000
58	A	90	VAL	0	0.055	0.018	7.074	-1.657	-1.657	0.000	0.000	0.000	0.000
59	A	91	GLY	0	-0.010	-0.008	9.606	-0.732	-0.732	0.000	0.000	0.000	0.000
60	A	92	LEU	0	-0.036	-0.034	12.879	0.639	0.639	0.000	0.000	0.000	0.000
61	A	93	LEU	0	-0.010	-0.001	10.008	0.660	0.660	0.000	0.000	0.000	0.000
62	A	94	VAL	0	-0.001	0.018	5.023	-0.221	-0.221	0.000	0.000	0.000	0.000
63	A	95	VAL	0	0.052	0.019	6.586	-2.088	-2.088	0.000	0.000	0.000	0.000
64	A	96	PRO	0	-0.021	0.003	8.287	0.287	0.287	0.000	0.000	0.000	0.000
65	A	97	PHE	0	0.014	0.006	7.288	1.557	1.557	0.000	0.000	0.000	0.000
66	A	98	GLY	0	0.043	0.033	5.373	-0.363	-0.363	0.000	0.000	0.000	0.000
67	A	99	ALA	0	-0.011	-0.023	6.060	1.986	1.986	0.000	0.000	0.000	0.000
68	A	100	THR	0	-0.065	-0.029	9.156	1.674	1.674	0.000	0.000	0.000	0.000
69	A	101	LEU	0	0.027	0.028	5.062	1.355	1.355	0.000	0.000	0.000	0.000
70	A	102	VAL	0	-0.024	-0.014	6.274	1.383	1.383	0.000	0.000	0.000	0.000
71	A	103	VAL	0	-0.048	-0.029	8.842	1.626	1.626	0.000	0.000	0.000	0.000
72	A	104	ARG	1	0.958	0.961	12.508	17.582	17.582	0.000	0.000	0.000	0.000
73	A	105	GLY	0	-0.005	0.019	11.651	0.920	0.920	0.000	0.000	0.000	0.000
74	A	106	THR	0	-0.019	-0.005	11.178	0.312	0.312	0.000	0.000	0.000	0.000
75	A	107	TRP	0	-0.054	-0.033	6.424	-1.253	-1.253	0.000	0.000	0.000	0.000
76	A	108	LEU	0	0.014	-0.003	10.171	1.500	1.500	0.000	0.000	0.000	0.000
77	A	109	TRP	0	-0.028	-0.022	9.980	2.149	2.149	0.000	0.000	0.000	0.000
78	A	110	GLY	0	0.034	0.026	12.770	0.557	0.557	0.000	0.000	0.000	0.000
79	A	111	SER	0	0.085	0.015	11.089	-1.885	-1.885	0.000	0.000	0.000	0.000
80	A	112	PHE	0	0.024	0.025	10.226	-1.675	-1.675	0.000	0.000	0.000	0.000
81	A	113	LEU	0	0.026	0.004	10.233	-1.516	-1.516	0.000	0.000	0.000	0.000
82	A	199	CYS	0	-0.031	0.001	5.458	-4.675	-4.475	-0.001	-0.012	-0.187	0.000
83	A	115	GLU	-1	-0.851	-0.933	5.480	-29.315	-29.315	0.000	0.000	0.000	0.000
84	A	116	LEU	0	-0.024	-0.019	6.907	-2.395	-2.395	0.000	0.000	0.000	0.000
85	A	117	TRP	0	-0.040	-0.034	2.633	-7.819	-5.889	3.004	-1.039	-3.895	-0.009
86	A	118	THR	0	0.024	0.000	2.262	-11.018	-9.993	2.718	-1.255	-2.489	-0.007
87	A	119	SER	0	-0.005	-0.008	3.494	-4.113	-4.167	0.007	0.472	-0.426	-0.001
88	A	120	LEU	0	-0.023	-0.014	6.432	0.525	0.525	0.000	0.000	0.000	0.000
89	A	121	ASP	-1	-0.782	-0.799	1.655	-141.734	-152.834	37.726	-14.864	-11.762	-0.143
90	A	122	VAL	0	0.030	0.003	2.398	-2.091	1.193	4.543	-2.222	-5.604	0.008
91	A	123	LEU	0	-0.010	0.019	3.399	4.030	3.881	0.012	0.673	-0.537	-0.001
92	A	124	CYS	0	-0.028	-0.007	6.337	4.690	4.690	0.000	0.000	0.000	0.000
93	A	125	VAL	0	-0.011	0.016	2.369	4.068	4.156	2.710	-0.678	-2.119	0.002
94	A	126	THR	0	0.013	-0.015	3.916	2.770	2.993	0.000	-0.028	-0.195	0.000
95	A	127	ALA	0	0.037	0.018	5.717	3.480	3.480	0.000	0.000	0.000	0.000
96	A	128	SER	0	-0.062	-0.033	8.271	3.249	3.249	0.000	0.000	0.000	0.000
97	A	129	ILE	0	0.005	0.002	7.209	2.630	2.630	0.000	0.000	0.000	0.000
98	A	130	GLU	-1	-0.847	-0.930	9.093	-19.100	-19.100	0.000	0.000	0.000	0.000
99	A	131	THR	0	-0.035	-0.038	11.459	2.182	2.182	0.000	0.000	0.000	0.000
100	A	132	LEU	0	-0.051	-0.033	11.843	1.603	1.603	0.000	0.000	0.000	0.000
101	A	133	CYS	0	-0.016	0.014	13.032	1.318	1.318	0.000	0.000	0.000	0.000
102	A	134	VAL	0	0.028	0.025	15.518	1.085	1.085	0.000	0.000	0.000	0.000
103	A	135	ILE	0	-0.030	-0.008	16.851	0.997	0.997	0.000	0.000	0.000	0.000
104	A	136	ALA	0	0.002	-0.005	18.563	0.771	0.771	0.000	0.000	0.000	0.000
105	A	137	ILE	0	0.024	-0.002	18.400	0.709	0.709	0.000	0.000	0.000	0.000
106	A	138	ASP	-1	-0.786	-0.875	21.533	-10.529	-10.529	0.000	0.000	0.000	0.000
107	A	139	ARG	1	0.827	0.903	23.347	11.227	11.227	0.000	0.000	0.000	0.000
108	A	140	TYR	0	0.053	0.027	24.233	0.393	0.393	0.000	0.000	0.000	0.000
109	A	141	LEU	0	0.031	0.012	25.726	0.418	0.418	0.000	0.000	0.000	0.000
110	A	142	ALA	0	-0.041	-0.027	27.643	0.369	0.369	0.000	0.000	0.000	0.000
111	A	143	ILE	0	-0.064	-0.025	29.054	0.284	0.284	0.000	0.000	0.000	0.000
112	A	144	THR	0	0.000	0.017	29.198	0.283	0.283	0.000	0.000	0.000	0.000
113	A	145	SER	0	-0.056	-0.034	31.480	0.232	0.232	0.000	0.000	0.000	0.000
114	A	146	PRO	0	0.055	0.033	32.958	-0.054	-0.054	0.000	0.000	0.000	0.000
115	A	147	PHE	0	0.014	0.007	34.081	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	148	ARG	1	0.990	0.982	32.498	7.888	7.888	0.000	0.000	0.000	0.000
117	A	149	TYR	0	-0.054	-0.053	26.515	0.037	0.037	0.000	0.000	0.000	0.000
118	A	150	GLN	0	-0.004	0.009	31.454	-0.213	-0.213	0.000	0.000	0.000	0.000
119	A	151	SER	0	-0.026	-0.008	34.183	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	152	LEU	0	-0.036	-0.007	29.431	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	153	MET	0	-0.020	0.003	23.715	-0.211	-0.211	0.000	0.000	0.000	0.000
122	A	154	THR	0	0.050	0.025	29.015	0.094	0.094	0.000	0.000	0.000	0.000
123	A	155	ARG	1	0.930	0.930	27.959	9.588	9.588	0.000	0.000	0.000	0.000
124	A	156	ALA	0	0.004	0.004	26.936	-0.368	-0.368	0.000	0.000	0.000	0.000
125	A	157	ARG	1	0.921	0.951	26.280	8.983	8.983	0.000	0.000	0.000	0.000
126	A	158	ALA	0	0.050	0.034	23.570	-0.375	-0.375	0.000	0.000	0.000	0.000
127	A	159	LYS	1	0.978	0.974	22.153	10.536	10.536	0.000	0.000	0.000	0.000
128	A	160	VAL	0	0.029	0.030	21.771	-0.475	-0.475	0.000	0.000	0.000	0.000
129	A	161	ILE	0	0.004	0.001	19.037	-0.419	-0.419	0.000	0.000	0.000	0.000
130	A	162	ILE	0	0.010	0.006	17.334	-0.523	-0.523	0.000	0.000	0.000	0.000
131	A	163	CYS	0	-0.039	-0.032	16.622	-0.825	-0.825	0.000	0.000	0.000	0.000
132	A	164	THR	0	-0.026	-0.011	16.994	-0.318	-0.318	0.000	0.000	0.000	0.000
133	A	165	VAL	0	0.013	0.010	12.349	-0.286	-0.286	0.000	0.000	0.000	0.000
134	A	166	TRP	0	-0.002	-0.009	11.342	-1.419	-1.419	0.000	0.000	0.000	0.000
135	A	167	ALA	0	-0.027	-0.001	12.767	-0.979	-0.979	0.000	0.000	0.000	0.000
136	A	168	ILE	0	0.012	0.006	10.657	-0.285	-0.285	0.000	0.000	0.000	0.000
137	A	169	SER	0	0.050	0.020	8.433	-1.162	-1.162	0.000	0.000	0.000	0.000
138	A	170	ALA	0	-0.009	0.003	8.640	-2.191	-2.191	0.000	0.000	0.000	0.000
139	A	171	LEU	0	-0.063	-0.022	10.763	-0.747	-0.747	0.000	0.000	0.000	0.000
140	A	172	VAL	0	-0.004	-0.015	5.592	-0.081	-0.081	0.000	0.000	0.000	0.000
141	A	173	SER	0	-0.046	-0.031	6.129	-1.194	-1.194	0.000	0.000	0.000	0.000
142	A	174	PHE	0	0.046	0.009	7.293	-1.225	-1.225	0.000	0.000	0.000	0.000
143	A	175	LEU	0	0.026	0.024	10.814	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	176	PRO	0	0.015	0.008	8.279	0.709	0.709	0.000	0.000	0.000	0.000
145	A	177	ILE	0	0.012	0.005	5.262	0.069	0.069	0.000	0.000	0.000	0.000
146	A	178	MET	0	-0.022	-0.016	9.388	0.703	0.703	0.000	0.000	0.000	0.000
147	A	179	MET	0	-0.088	-0.041	12.438	1.614	1.614	0.000	0.000	0.000	0.000
148	A	180	HIS	0	-0.016	-0.006	11.765	0.169	0.169	0.000	0.000	0.000	0.000
149	A	181	TRP	0	0.020	0.011	10.582	0.212	0.212	0.000	0.000	0.000	0.000
150	A	182	TRP	0	-0.024	-0.001	6.862	-0.183	-0.183	0.000	0.000	0.000	0.000
151	A	183	ARG	1	0.893	0.968	8.250	21.497	21.497	0.000	0.000	0.000	0.000
152	A	184	ASP	-1	-0.830	-0.919	10.470	-17.428	-17.428	0.000	0.000	0.000	0.000
153	A	185	GLU	-1	-0.958	-0.987	12.286	-14.281	-14.281	0.000	0.000	0.000	0.000
154	A	186	ASP	-1	-0.945	-0.971	13.455	-16.561	-16.561	0.000	0.000	0.000	0.000
155	A	187	PRO	0	0.011	0.001	15.539	-0.208	-0.208	0.000	0.000	0.000	0.000
156	A	188	GLN	0	-0.006	-0.011	8.786	1.290	1.290	0.000	0.000	0.000	0.000
157	A	189	ALA	0	0.003	0.008	11.209	-1.155	-1.155	0.000	0.000	0.000	0.000
158	A	190	LEU	0	0.023	0.005	12.271	-0.747	-0.747	0.000	0.000	0.000	0.000
159	A	191	LYS	1	0.890	0.951	13.438	16.317	16.317	0.000	0.000	0.000	0.000
160	A	198	CYS	0	-0.061	0.003	8.739	-2.570	-2.570	0.000	0.000	0.000	0.000
161	A	193	TYR	0	-0.041	-0.036	9.140	0.659	0.659	0.000	0.000	0.000	0.000
162	A	194	GLN	0	-0.016	-0.009	12.682	0.400	0.400	0.000	0.000	0.000	0.000
163	A	195	ASP	-1	-0.871	-0.933	13.243	-18.736	-18.736	0.000	0.000	0.000	0.000
164	A	196	PRO	0	-0.007	-0.004	12.820	-1.331	-1.331	0.000	0.000	0.000	0.000
165	A	197	GLY	0	-0.012	0.008	12.029	-0.721	-0.721	0.000	0.000	0.000	0.000
166	A	200	ASP	-1	-0.838	-0.934	4.002	-39.587	-39.009	0.003	-0.108	-0.473	0.000
167	A	201	PHE	0	-0.089	-0.047	2.416	-20.111	-13.173	5.559	-3.194	-9.304	-0.024
168	A	202	VAL	0	0.054	0.033	4.089	-1.316	-0.928	-0.001	-0.015	-0.372	0.000
169	A	203	THR	0	0.000	0.001	3.927	2.060	2.491	0.008	-0.101	-0.337	0.000
170	A	204	ASN	0	-0.022	-0.008	6.561	1.859	1.859	0.000	0.000	0.000	0.000
171	A	205	ARG	1	0.972	0.952	6.476	16.636	16.636	0.000	0.000	0.000	0.000
172	A	206	ALA	0	0.007	0.016	7.377	0.556	0.556	0.000	0.000	0.000	0.000
173	A	207	TYR	0	0.051	0.013	3.393	-3.002	-1.578	0.113	-0.404	-1.132	0.003
174	A	208	ALA	0	0.036	0.051	2.464	-2.517	-1.003	1.270	-1.100	-1.683	0.011
175	A	209	ILE	0	0.008	0.007	3.519	-1.085	-1.171	0.007	0.413	-0.335	0.001
176	A	210	ALA	0	0.016	0.007	6.487	-0.789	-0.789	0.000	0.000	0.000	0.000
177	A	211	SER	0	0.016	0.003	2.256	-8.547	-6.292	2.103	-1.768	-2.589	-0.011
178	A	212	SER	0	0.030	0.018	3.587	-6.833	-5.400	0.025	-0.486	-0.972	0.001
179	A	213	ILE	0	-0.031	-0.021	4.513	-0.888	-0.730	-0.001	-0.014	-0.144	0.000
180	A	214	ILE	0	-0.042	-0.026	6.683	0.288	0.288	0.000	0.000	0.000	0.000
181	A	215	SER	0	-0.027	-0.011	2.056	-11.234	-10.450	3.953	-2.275	-2.462	-0.028
182	A	216	PHE	0	0.042	0.017	4.412	0.393	0.637	-0.001	-0.013	-0.231	0.000
183	A	217	TYR	0	-0.033	-0.036	5.866	2.305	2.305	0.000	0.000	0.000	0.000
184	A	218	ILE	0	-0.003	0.000	8.970	1.353	1.353	0.000	0.000	0.000	0.000
185	A	219	PRO	0	0.055	0.015	7.988	1.455	1.455	0.000	0.000	0.000	0.000
186	A	220	LEU	0	0.012	0.011	10.017	1.103	1.103	0.000	0.000	0.000	0.000
187	A	221	LEU	0	-0.017	-0.008	11.665	1.170	1.170	0.000	0.000	0.000	0.000
188	A	222	ILE	0	0.005	0.007	13.704	0.928	0.928	0.000	0.000	0.000	0.000
189	A	223	MET	0	0.015	0.004	14.213	0.680	0.680	0.000	0.000	0.000	0.000
190	A	224	ILE	0	0.005	0.009	15.571	0.814	0.814	0.000	0.000	0.000	0.000
191	A	225	PHE	0	-0.033	-0.017	17.855	0.837	0.837	0.000	0.000	0.000	0.000
192	A	226	VAL	0	0.003	-0.013	19.290	0.633	0.633	0.000	0.000	0.000	0.000
193	A	227	ALA	0	0.030	0.013	19.602	0.509	0.509	0.000	0.000	0.000	0.000
194	A	228	LEU	0	-0.025	-0.013	21.405	0.521	0.521	0.000	0.000	0.000	0.000
195	A	229	ARG	1	0.909	0.960	23.836	10.653	10.653	0.000	0.000	0.000	0.000
196	A	230	VAL	0	0.052	0.030	23.733	0.392	0.392	0.000	0.000	0.000	0.000
197	A	231	TYR	0	-0.049	-0.014	25.729	0.414	0.414	0.000	0.000	0.000	0.000
198	A	232	ARG	1	0.955	0.957	27.479	9.082	9.082	0.000	0.000	0.000	0.000
199	A	233	GLU	-1	-0.868	-0.942	29.384	-8.346	-8.346	0.000	0.000	0.000	0.000
200	A	234	ALA	0	-0.022	0.010	29.799	0.201	0.201	0.000	0.000	0.000	0.000
201	A	235	LYS	1	0.873	0.922	31.560	8.789	8.789	0.000	0.000	0.000	0.000
202	A	236	GLU	-1	-0.984	-0.978	33.523	-7.564	-7.564	0.000	0.000	0.000	0.000
203	A	237	GLN	0	0.066	0.031	34.142	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	238	NME	0	-0.062	-0.019	37.192	0.122	0.122	0.000	0.000	0.000	0.000
205	A	277	ACE	0	0.025	-0.006	43.236	0.000	0.000	0.000	0.000	0.000	0.000
206	A	278	SER	0	0.036	0.013	42.093	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	279	ARG	1	1.076	1.040	40.624	7.038	7.038	0.000	0.000	0.000	0.000
208	A	280	VAL	0	0.002	-0.010	39.645	-0.203	-0.203	0.000	0.000	0.000	0.000
209	A	281	MET	0	-0.014	-0.017	38.080	-0.269	-0.269	0.000	0.000	0.000	0.000
210	A	282	LEU	0	0.104	0.071	35.760	-0.226	-0.226	0.000	0.000	0.000	0.000
211	A	283	MET	0	-0.035	-0.025	34.894	-0.291	-0.291	0.000	0.000	0.000	0.000
212	A	284	ARG	1	0.920	0.957	34.076	7.848	7.848	0.000	0.000	0.000	0.000
213	A	285	GLU	-1	-0.891	-0.938	31.650	-8.901	-8.901	0.000	0.000	0.000	0.000
214	A	286	HIS	1	0.896	0.949	30.043	8.413	8.413	0.000	0.000	0.000	0.000
215	A	287	LYS	1	0.931	0.976	29.651	8.850	8.850	0.000	0.000	0.000	0.000
216	A	288	ALA	0	-0.001	-0.006	27.654	-0.375	-0.375	0.000	0.000	0.000	0.000
217	A	289	LEU	0	0.069	0.030	25.629	-0.443	-0.443	0.000	0.000	0.000	0.000
218	A	290	LYS	1	0.963	0.987	24.578	9.875	9.875	0.000	0.000	0.000	0.000
219	A	291	THR	0	-0.028	-0.004	23.186	-0.256	-0.256	0.000	0.000	0.000	0.000
220	A	292	LEU	0	0.032	0.028	20.835	-0.496	-0.496	0.000	0.000	0.000	0.000
221	A	293	GLY	0	0.044	0.021	19.879	-0.548	-0.548	0.000	0.000	0.000	0.000
222	A	294	ILE	0	-0.053	-0.035	20.064	-0.289	-0.289	0.000	0.000	0.000	0.000
223	A	295	ILE	0	-0.013	0.001	16.601	-0.402	-0.402	0.000	0.000	0.000	0.000
224	A	296	MET	0	0.002	0.006	15.547	-0.709	-0.709	0.000	0.000	0.000	0.000
225	A	297	GLY	0	-0.008	0.008	15.368	-0.705	-0.705	0.000	0.000	0.000	0.000
226	A	298	VAL	0	-0.002	-0.007	15.066	-0.212	-0.212	0.000	0.000	0.000	0.000
227	A	299	PHE	0	0.065	0.040	7.613	-0.484	-0.484	0.000	0.000	0.000	0.000
228	A	300	THR	0	-0.028	-0.032	11.400	-1.396	-1.396	0.000	0.000	0.000	0.000
229	A	301	LEU	0	-0.050	-0.034	12.833	-0.544	-0.544	0.000	0.000	0.000	0.000
230	A	302	CYS	0	-0.061	-0.014	10.193	0.143	0.143	0.000	0.000	0.000	0.000
231	A	303	TRP	0	0.091	0.055	3.211	-3.718	-1.993	0.118	-0.573	-1.270	0.004
232	A	304	LEU	0	-0.049	-0.013	8.599	-0.893	-0.893	0.000	0.000	0.000	0.000
233	A	305	PRO	0	-0.008	0.003	10.620	0.129	0.129	0.000	0.000	0.000	0.000
234	A	306	PHE	0	0.065	0.033	2.150	-3.587	-1.185	4.647	-1.555	-5.493	-0.003
235	A	307	PHE	0	0.040	0.012	2.848	-4.458	-1.097	1.980	-1.118	-4.222	0.010
236	A	308	LEU	0	-0.037	-0.018	7.588	1.885	1.885	0.000	0.000	0.000	0.000
237	A	309	VAL	0	0.000	0.000	7.040	1.285	1.285	0.000	0.000	0.000	0.000
238	A	310	ASN	0	-0.044	-0.025	1.932	-11.069	-12.109	7.862	-2.954	-3.868	0.029
239	A	311	ILE	0	-0.018	-0.005	6.047	1.826	1.826	0.000	0.000	0.000	0.000
240	A	312	VAL	0	0.002	-0.006	8.062	0.802	0.802	0.000	0.000	0.000	0.000
241	A	313	ASN	0	0.042	0.020	6.214	2.657	2.657	0.000	0.000	0.000	0.000
242	A	314	VAL	0	-0.085	-0.022	7.021	0.772	0.772	0.000	0.000	0.000	0.000
243	A	315	PHE	0	-0.051	-0.042	9.613	0.772	0.772	0.000	0.000	0.000	0.000
244	A	316	ASN	0	0.008	-0.001	12.910	0.583	0.583	0.000	0.000	0.000	0.000
245	A	317	ARG	1	0.958	0.980	9.974	17.070	17.070	0.000	0.000	0.000	0.000
246	A	318	ASP	-1	-0.877	-0.919	11.015	-15.779	-15.779	0.000	0.000	0.000	0.000
247	A	319	LEU	0	-0.111	-0.049	13.488	0.359	0.359	0.000	0.000	0.000	0.000
248	A	320	VAL	0	-0.020	-0.016	8.124	0.435	0.435	0.000	0.000	0.000	0.000
249	A	321	PRO	0	0.014	0.011	9.385	-0.621	-0.621	0.000	0.000	0.000	0.000
250	A	322	ASP	-1	-0.836	-0.926	4.914	-30.485	-30.349	-0.001	-0.005	-0.130	0.000
251	A	323	TRP	0	0.037	0.010	4.624	-2.565	-2.475	-0.001	-0.004	-0.084	0.000
252	A	324	LEU	0	-0.030	-0.009	6.140	-0.700	-0.700	0.000	0.000	0.000	0.000
253	A	325	PHE	0	0.033	0.009	2.692	-2.538	-1.308	1.799	-0.732	-2.296	-0.008
254	A	326	VAL	0	0.046	0.021	2.236	-8.449	-5.593	4.363	-2.669	-4.550	0.009
255	A	327	ALA	0	-0.033	-0.014	2.926	-0.766	-1.964	0.070	1.649	-0.521	0.000
256	A	328	PHE	0	0.016	-0.015	6.284	0.065	0.065	0.000	0.000	0.000	0.000
257	A	329	ASN	0	0.002	0.015	1.957	-30.724	-27.994	12.648	-5.699	-9.679	-0.011
258	A	330	TRP	0	0.018	0.008	3.330	-3.195	-2.035	0.031	-0.212	-0.979	-0.001
259	A	331	LEU	0	-0.054	-0.022	5.541	1.892	1.892	0.000	0.000	0.000	0.000
260	A	332	GLY	0	0.046	0.007	5.925	1.870	1.870	0.000	0.000	0.000	0.000
261	A	333	TYR	0	-0.071	-0.081	2.372	3.413	8.071	0.971	-2.055	-3.574	-0.013
262	A	334	ALA	0	0.010	0.010	7.454	2.649	2.649	0.000	0.000	0.000	0.000
263	A	335	ASN	0	0.045	-0.006	9.855	3.461	3.461	0.000	0.000	0.000	0.000
264	A	336	SER	0	-0.030	-0.015	10.019	0.754	0.754	0.000	0.000	0.000	0.000
265	A	337	ALA	0	-0.005	-0.003	11.936	1.319	1.319	0.000	0.000	0.000	0.000
266	A	338	MET	0	-0.038	-0.014	13.657	1.689	1.689	0.000	0.000	0.000	0.000
267	A	339	ASN	0	0.066	0.022	15.134	1.330	1.330	0.000	0.000	0.000	0.000
268	A	340	PRO	0	0.022	0.017	17.405	1.051	1.051	0.000	0.000	0.000	0.000
269	A	341	ILE	0	0.033	0.026	19.226	0.928	0.928	0.000	0.000	0.000	0.000
270	A	342	ILE	0	0.011	0.009	18.455	0.967	0.967	0.000	0.000	0.000	0.000
271	A	343	TYR	0	0.024	-0.002	19.030	0.663	0.663	0.000	0.000	0.000	0.000
272	A	344	CYS	0	-0.020	0.002	23.989	0.733	0.733	0.000	0.000	0.000	0.000
273	A	345	ARG	1	0.832	0.900	25.105	11.673	11.673	0.000	0.000	0.000	0.000
274	A	346	SER	0	-0.049	-0.013	27.842	0.558	0.558	0.000	0.000	0.000	0.000
275	A	347	PRO	0	-0.042	-0.046	29.528	-0.029	-0.029	0.000	0.000	0.000	0.000
276	A	348	ASP	-1	-0.902	-0.951	31.102	-9.078	-9.078	0.000	0.000	0.000	0.000
277	A	349	PHE	0	0.034	0.025	24.640	0.122	0.122	0.000	0.000	0.000	0.000
278	A	350	ARG	1	0.926	0.971	28.861	9.758	9.758	0.000	0.000	0.000	0.000
279	A	351	LYS	1	0.921	0.947	30.264	8.501	8.501	0.000	0.000	0.000	0.000
280	A	352	ALA	0	0.008	0.014	29.849	0.174	0.174	0.000	0.000	0.000	0.000
281	A	353	PHE	0	0.043	0.012	23.989	-0.037	-0.037	0.000	0.000	0.000	0.000
282	A	354	LYS	1	0.934	0.958	29.269	9.383	9.383	0.000	0.000	0.000	0.000
283	A	355	ARG	1	0.906	0.964	32.197	9.438	9.438	0.000	0.000	0.000	0.000
284	A	356	LEU	0	-0.045	-0.022	27.909	0.117	0.117	0.000	0.000	0.000	0.000
285	A	357	LEU	0	-0.058	-0.033	27.118	-0.093	-0.093	0.000	0.000	0.000	0.000
286	A	358	ALA	-1	-0.922	-0.921	31.101	-8.912	-8.912	0.000	0.000	0.000	0.000

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