FMO DATABASE

FMODB ID: PG8N1

Calculation Name: 2Y03-A-Xray44

Preferred Name:

Target Type:

Ligand Name: cholesterol hemisuccinate

ligand 3-letter code: Y01

PDB ID: 2Y03

Chain ID: A

ChEMBL ID:

UniProt ID: P07700

Base Structure: X-ray

Registration Date: 2019-02-27

Reference:

DOI:

Apendix: None

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	289
LigandResidueName	5FW
LigandFragmentNumber	289
LigandCharge	5FW=1
Software	ABINIT-MP 7.2

Total energy (hartree)

FMO2-HF: Electronic energy	-4064578.438135
FMO2-HF: Nuclear repulsion	3947983.102432
FMO2-HF: Total energy	-116595.335703
FMO2-MP2: Total energy	-116928.148438

3D Structure

Snapshot

Ligand structure

5FW

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.
-216.891	-195.811	59.521	-31.389	-49.220	0.205

Interactive mode: IFIE and PIEDA for fragment #289(A:601:5FW)

Summations of interaction energy for fragment #289(A:601:5FW)

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.
-216.891	-195.811	59.521	-31.389	-49.22	-0.205

Interaction energy analysis for fragmet #289(A:601:5FW)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.796 / q_NPA : 0.859

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	-0.006	25.660	0.049	0.049	0.000	0.000	0.000	0.000
2	A	34	GLU	-1	-0.870	-0.955	24.557	-11.048	-11.048	0.000	0.000	0.000	0.000
3	A	35	LEU	0	-0.006	0.004	25.478	-0.163	-0.163	0.000	0.000	0.000	0.000
4	A	36	LEU	0	0.006	-0.007	23.433	-0.186	-0.186	0.000	0.000	0.000	0.000
5	A	37	SER	0	0.051	0.025	20.772	-0.577	-0.577	0.000	0.000	0.000	0.000
6	A	38	GLN	0	0.018	0.013	20.814	-0.321	-0.321	0.000	0.000	0.000	0.000
7	A	39	GLN	0	-0.047	-0.011	22.919	-0.181	-0.181	0.000	0.000	0.000	0.000
8	A	40	TRP	0	-0.023	-0.009	13.125	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	41	GLU	-1	-0.859	-0.942	17.361	-15.534	-15.534	0.000	0.000	0.000	0.000
10	A	42	ALA	0	-0.004	0.022	18.113	-0.670	-0.670	0.000	0.000	0.000	0.000
11	A	43	GLY	0	-0.012	-0.012	20.370	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	44	MET	0	-0.001	0.011	13.827	-0.647	-0.647	0.000	0.000	0.000	0.000
13	A	45	SER	0	-0.004	-0.041	15.650	-0.952	-0.952	0.000	0.000	0.000	0.000
14	A	46	LEU	0	-0.041	0.009	16.750	-0.150	-0.150	0.000	0.000	0.000	0.000
15	A	47	LEU	0	0.018	0.006	15.107	0.038	0.038	0.000	0.000	0.000	0.000
16	A	48	MET	0	0.008	0.000	11.422	-1.109	-1.109	0.000	0.000	0.000	0.000
17	A	49	ALA	0	0.005	-0.001	14.297	-0.366	-0.366	0.000	0.000	0.000	0.000
18	A	50	LEU	0	-0.021	-0.004	16.967	0.302	0.302	0.000	0.000	0.000	0.000
19	A	51	VAL	0	-0.004	-0.006	12.270	0.313	0.313	0.000	0.000	0.000	0.000
20	A	52	VAL	0	0.019	0.016	12.957	-0.306	-0.306	0.000	0.000	0.000	0.000
21	A	53	LEU	0	-0.007	0.002	15.008	0.362	0.362	0.000	0.000	0.000	0.000
22	A	54	LEU	0	-0.033	-0.021	17.668	0.568	0.568	0.000	0.000	0.000	0.000
23	A	55	ILE	0	-0.013	0.009	11.826	0.626	0.626	0.000	0.000	0.000	0.000
24	A	56	VAL	0	0.044	0.013	16.025	0.474	0.474	0.000	0.000	0.000	0.000
25	A	57	ALA	0	-0.018	-0.003	17.955	0.729	0.729	0.000	0.000	0.000	0.000
26	A	58	GLY	0	0.021	0.002	19.698	0.537	0.537	0.000	0.000	0.000	0.000
27	A	59	ASN	0	-0.006	-0.038	15.203	0.937	0.937	0.000	0.000	0.000	0.000
28	A	60	VAL	0	0.024	0.030	18.918	0.464	0.464	0.000	0.000	0.000	0.000
29	A	61	LEU	0	-0.012	0.006	21.605	0.647	0.647	0.000	0.000	0.000	0.000
30	A	62	VAL	0	-0.019	-0.006	20.623	0.623	0.623	0.000	0.000	0.000	0.000
31	A	63	ILE	0	0.036	0.015	18.856	0.567	0.567	0.000	0.000	0.000	0.000
32	A	64	ALA	0	0.034	0.018	23.056	0.515	0.515	0.000	0.000	0.000	0.000
33	A	65	ALA	0	-0.035	-0.018	26.157	0.519	0.519	0.000	0.000	0.000	0.000
34	A	66	ILE	0	-0.055	-0.043	23.118	0.522	0.522	0.000	0.000	0.000	0.000
35	A	67	GLY	0	-0.020	-0.004	26.894	0.331	0.331	0.000	0.000	0.000	0.000
36	A	68	SER	0	-0.049	-0.025	28.353	0.433	0.433	0.000	0.000	0.000	0.000
37	A	69	THR	0	-0.006	0.002	30.919	0.485	0.485	0.000	0.000	0.000	0.000
38	A	70	GLN	0	0.059	0.024	31.716	-0.075	-0.075	0.000	0.000	0.000	0.000
39	A	71	ARG	1	0.918	0.962	33.324	8.123	8.123	0.000	0.000	0.000	0.000
40	A	72	LEU	0	-0.012	-0.009	28.210	0.031	0.031	0.000	0.000	0.000	0.000
41	A	73	GLN	0	0.030	0.040	28.374	-0.297	-0.297	0.000	0.000	0.000	0.000
42	A	74	THR	0	0.023	0.011	28.050	0.061	0.061	0.000	0.000	0.000	0.000
43	A	75	LEU	0	0.027	0.007	26.535	-0.255	-0.255	0.000	0.000	0.000	0.000
44	A	76	THR	0	0.022	0.005	23.268	-0.188	-0.188	0.000	0.000	0.000	0.000
45	A	77	ASN	0	-0.020	-0.029	22.675	-0.752	-0.752	0.000	0.000	0.000	0.000
46	A	78	LEU	0	-0.009	0.014	23.067	-0.310	-0.310	0.000	0.000	0.000	0.000
47	A	79	PHE	0	0.020	0.008	18.804	-0.425	-0.425	0.000	0.000	0.000	0.000
48	A	80	ILE	0	-0.017	0.007	18.150	-0.702	-0.702	0.000	0.000	0.000	0.000
49	A	81	THR	0	0.005	-0.007	18.581	-0.502	-0.502	0.000	0.000	0.000	0.000
50	A	82	SER	0	0.016	0.011	15.807	-0.518	-0.518	0.000	0.000	0.000	0.000
51	A	83	LEU	0	0.006	0.001	12.858	-0.696	-0.696	0.000	0.000	0.000	0.000
52	A	84	ALA	0	0.032	0.014	14.137	-0.997	-0.997	0.000	0.000	0.000	0.000
53	A	85	CYS	0	-0.073	-0.034	15.698	-0.192	-0.192	0.000	0.000	0.000	0.000
54	A	86	ALA	0	0.016	0.015	10.488	-0.679	-0.679	0.000	0.000	0.000	0.000
55	A	87	ASP	-1	-0.856	-0.927	11.030	-23.444	-23.444	0.000	0.000	0.000	0.000
56	A	88	LEU	0	-0.046	-0.026	12.239	-0.601	-0.601	0.000	0.000	0.000	0.000
57	A	89	VAL	0	0.000	0.005	10.142	0.019	0.019	0.000	0.000	0.000	0.000
58	A	90	VAL	0	0.051	0.016	7.097	-1.309	-1.309	0.000	0.000	0.000	0.000
59	A	91	GLY	0	-0.011	-0.003	9.581	-0.901	-0.901	0.000	0.000	0.000	0.000
60	A	92	LEU	0	-0.020	-0.028	12.902	0.349	0.349	0.000	0.000	0.000	0.000
61	A	93	LEU	0	-0.019	-0.008	10.327	0.434	0.434	0.000	0.000	0.000	0.000
62	A	94	VAL	0	-0.001	0.015	5.165	0.002	0.002	0.000	0.000	0.000	0.000
63	A	95	VAL	0	0.049	0.013	6.796	-2.056	-2.056	0.000	0.000	0.000	0.000
64	A	96	PRO	0	-0.004	0.007	8.485	0.179	0.179	0.000	0.000	0.000	0.000
65	A	97	PHE	0	0.009	0.009	7.812	1.013	1.013	0.000	0.000	0.000	0.000
66	A	98	GLY	0	0.049	0.040	5.526	0.067	0.067	0.000	0.000	0.000	0.000
67	A	99	ALA	0	0.000	-0.010	6.225	1.112	1.112	0.000	0.000	0.000	0.000
68	A	100	THR	0	-0.073	-0.037	9.684	1.650	1.650	0.000	0.000	0.000	0.000
69	A	101	LEU	0	0.013	0.021	4.766	1.185	1.242	-0.001	-0.002	-0.055	0.000
70	A	102	VAL	0	-0.021	-0.023	7.312	1.460	1.460	0.000	0.000	0.000	0.000
71	A	103	VAL	0	-0.052	-0.027	9.729	1.702	1.702	0.000	0.000	0.000	0.000
72	A	104	ARG	1	0.945	0.962	12.825	17.359	17.359	0.000	0.000	0.000	0.000
73	A	105	GLY	0	-0.002	0.022	11.764	1.033	1.033	0.000	0.000	0.000	0.000
74	A	106	THR	0	-0.030	-0.017	11.266	0.219	0.219	0.000	0.000	0.000	0.000
75	A	107	TRP	0	-0.039	-0.033	6.972	-1.399	-1.399	0.000	0.000	0.000	0.000
76	A	108	LEU	0	0.005	-0.007	10.641	1.405	1.405	0.000	0.000	0.000	0.000
77	A	109	TRP	0	-0.029	-0.021	10.721	2.017	2.017	0.000	0.000	0.000	0.000
78	A	110	GLY	0	0.036	0.032	13.103	0.555	0.555	0.000	0.000	0.000	0.000
79	A	111	SER	0	0.093	0.017	11.252	-1.744	-1.744	0.000	0.000	0.000	0.000
80	A	112	PHE	0	0.012	0.020	10.670	-1.538	-1.538	0.000	0.000	0.000	0.000
81	A	113	LEU	0	0.039	0.002	10.879	-1.304	-1.304	0.000	0.000	0.000	0.000
82	A	199	CYS	0	-0.045	0.013	5.694	-4.016	-3.931	-0.002	-0.003	-0.081	0.000
83	A	115	GLU	-1	-0.837	-0.920	6.080	-27.888	-27.888	0.000	0.000	0.000	0.000
84	A	116	LEU	0	-0.009	-0.011	7.549	-2.238	-2.238	0.000	0.000	0.000	0.000
85	A	117	TRP	0	-0.060	-0.037	2.478	-5.848	-4.562	1.725	-0.741	-2.270	-0.007
86	A	118	THR	0	0.004	-0.021	2.525	-8.111	-7.219	0.550	-0.297	-1.146	-0.001
87	A	119	SER	0	0.004	-0.003	4.008	-4.217	-3.996	0.000	0.011	-0.231	0.000
88	A	120	LEU	0	-0.022	-0.006	6.942	0.152	0.152	0.000	0.000	0.000	0.000
89	A	121	ASP	-1	-0.779	-0.818	1.717	-137.050	-142.745	28.364	-12.514	-10.156	-0.141
90	A	122	VAL	0	0.034	0.013	2.560	-1.923	0.881	3.200	-1.398	-4.607	0.008
91	A	123	LEU	0	-0.030	-0.009	3.897	4.675	4.874	0.006	0.115	-0.321	0.000
92	A	124	CYS	0	-0.030	-0.013	6.397	4.364	4.364	0.000	0.000	0.000	0.000
93	A	125	VAL	0	-0.009	0.007	2.352	3.474	4.395	0.795	-0.370	-1.346	-0.001
94	A	126	THR	0	0.039	0.008	4.073	4.029	4.171	-0.001	-0.009	-0.133	0.000
95	A	127	ALA	0	0.048	0.029	5.974	2.526	2.526	0.000	0.000	0.000	0.000
96	A	128	SER	0	-0.055	-0.006	8.634	2.791	2.791	0.000	0.000	0.000	0.000
97	A	129	ILE	0	-0.012	-0.006	7.223	2.120	2.120	0.000	0.000	0.000	0.000
98	A	130	GLU	-1	-0.854	-0.937	9.713	-17.756	-17.756	0.000	0.000	0.000	0.000
99	A	131	THR	0	-0.034	-0.051	11.670	1.813	1.813	0.000	0.000	0.000	0.000
100	A	132	LEU	0	-0.046	-0.020	12.114	1.390	1.390	0.000	0.000	0.000	0.000
101	A	133	CYS	0	-0.011	0.012	13.583	1.173	1.173	0.000	0.000	0.000	0.000
102	A	134	VAL	0	0.012	0.020	15.844	0.946	0.946	0.000	0.000	0.000	0.000
103	A	135	ILE	0	-0.028	-0.005	17.114	0.911	0.911	0.000	0.000	0.000	0.000
104	A	136	ALA	0	-0.004	-0.011	18.657	0.735	0.735	0.000	0.000	0.000	0.000
105	A	137	ILE	0	0.024	0.002	19.186	0.642	0.642	0.000	0.000	0.000	0.000
106	A	138	ASP	-1	-0.761	-0.855	21.853	-10.230	-10.230	0.000	0.000	0.000	0.000
107	A	139	ARG	1	0.804	0.885	23.398	10.953	10.953	0.000	0.000	0.000	0.000
108	A	140	TYR	0	0.050	0.020	24.491	0.365	0.365	0.000	0.000	0.000	0.000
109	A	141	LEU	0	0.021	0.011	26.007	0.406	0.406	0.000	0.000	0.000	0.000
110	A	142	ALA	0	-0.045	-0.033	27.847	0.357	0.357	0.000	0.000	0.000	0.000
111	A	143	ILE	0	-0.074	-0.032	29.161	0.288	0.288	0.000	0.000	0.000	0.000
112	A	144	THR	0	0.003	0.011	29.864	0.270	0.270	0.000	0.000	0.000	0.000
113	A	145	SER	0	-0.042	-0.021	32.009	0.245	0.245	0.000	0.000	0.000	0.000
114	A	146	PRO	0	0.057	0.034	33.560	-0.043	-0.043	0.000	0.000	0.000	0.000
115	A	147	PHE	0	0.019	0.014	34.545	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	148	ARG	1	1.001	0.987	33.322	7.718	7.718	0.000	0.000	0.000	0.000
117	A	149	TYR	0	-0.057	-0.058	26.800	0.016	0.016	0.000	0.000	0.000	0.000
118	A	150	GLN	0	0.014	0.015	31.806	-0.263	-0.263	0.000	0.000	0.000	0.000
119	A	151	SER	0	-0.052	-0.016	34.357	0.002	0.002	0.000	0.000	0.000	0.000
120	A	152	LEU	0	-0.040	-0.029	30.134	0.026	0.026	0.000	0.000	0.000	0.000
121	A	153	MET	0	-0.009	0.009	24.468	-0.294	-0.294	0.000	0.000	0.000	0.000
122	A	154	THR	0	0.031	0.012	29.169	0.113	0.113	0.000	0.000	0.000	0.000
123	A	155	ARG	1	0.962	0.948	28.236	9.322	9.322	0.000	0.000	0.000	0.000
124	A	156	ALA	0	-0.015	-0.002	27.302	-0.328	-0.328	0.000	0.000	0.000	0.000
125	A	157	ARG	1	0.945	0.968	26.730	8.757	8.757	0.000	0.000	0.000	0.000
126	A	158	ALA	0	0.047	0.027	23.968	-0.325	-0.325	0.000	0.000	0.000	0.000
127	A	159	LYS	1	0.987	0.983	22.470	10.105	10.105	0.000	0.000	0.000	0.000
128	A	160	VAL	0	0.028	0.032	22.002	-0.424	-0.424	0.000	0.000	0.000	0.000
129	A	161	ILE	0	-0.014	0.001	19.199	-0.387	-0.387	0.000	0.000	0.000	0.000
130	A	162	ILE	0	0.023	0.006	17.632	-0.431	-0.431	0.000	0.000	0.000	0.000
131	A	163	CYS	0	-0.029	-0.019	16.970	-0.680	-0.680	0.000	0.000	0.000	0.000
132	A	164	THR	0	-0.018	-0.006	17.362	-0.340	-0.340	0.000	0.000	0.000	0.000
133	A	165	VAL	0	0.003	0.007	12.679	-0.306	-0.306	0.000	0.000	0.000	0.000
134	A	166	TRP	0	0.011	-0.004	11.809	-1.130	-1.130	0.000	0.000	0.000	0.000
135	A	167	ALA	0	-0.026	-0.007	13.116	-0.857	-0.857	0.000	0.000	0.000	0.000
136	A	168	ILE	0	-0.004	-0.003	11.563	-0.284	-0.284	0.000	0.000	0.000	0.000
137	A	169	SER	0	0.046	0.013	9.100	-1.107	-1.107	0.000	0.000	0.000	0.000
138	A	170	ALA	0	-0.015	-0.009	8.907	-1.879	-1.879	0.000	0.000	0.000	0.000
139	A	171	LEU	0	-0.069	-0.028	11.181	-0.677	-0.677	0.000	0.000	0.000	0.000
140	A	172	VAL	0	0.000	-0.013	6.774	-0.252	-0.252	0.000	0.000	0.000	0.000
141	A	173	SER	0	-0.033	-0.012	6.317	-1.659	-1.659	0.000	0.000	0.000	0.000
142	A	174	PHE	0	0.060	0.016	7.491	-1.565	-1.565	0.000	0.000	0.000	0.000
143	A	175	LEU	0	-0.015	0.013	10.755	0.000	0.000	0.000	0.000	0.000	0.000
144	A	176	PRO	0	0.034	0.015	7.857	0.633	0.633	0.000	0.000	0.000	0.000
145	A	177	ILE	0	0.008	0.003	5.760	-0.234	-0.234	0.000	0.000	0.000	0.000
146	A	178	MET	0	-0.042	-0.023	9.759	1.173	1.173	0.000	0.000	0.000	0.000
147	A	179	MET	0	-0.049	-0.027	12.534	1.374	1.374	0.000	0.000	0.000	0.000
148	A	180	HIS	0	-0.045	-0.024	12.039	0.669	0.669	0.000	0.000	0.000	0.000
149	A	181	TRP	0	0.010	0.005	10.274	0.026	0.026	0.000	0.000	0.000	0.000
150	A	182	TRP	0	-0.032	-0.012	7.095	-0.491	-0.491	0.000	0.000	0.000	0.000
151	A	183	ARG	1	0.935	1.001	8.727	20.597	20.597	0.000	0.000	0.000	0.000
152	A	184	ASP	-1	-0.867	-0.939	11.526	-18.743	-18.743	0.000	0.000	0.000	0.000
153	A	185	GLU	-1	-0.945	-0.975	13.257	-14.622	-14.622	0.000	0.000	0.000	0.000
154	A	186	ASP	-1	-0.894	-0.948	15.735	-15.963	-15.963	0.000	0.000	0.000	0.000
155	A	187	PRO	0	0.033	0.006	16.860	-0.551	-0.551	0.000	0.000	0.000	0.000
156	A	188	GLN	0	-0.041	-0.027	16.001	-0.300	-0.300	0.000	0.000	0.000	0.000
157	A	189	ALA	0	0.022	0.019	12.621	-0.655	-0.655	0.000	0.000	0.000	0.000
158	A	190	LEU	0	-0.002	-0.007	13.189	-0.646	-0.646	0.000	0.000	0.000	0.000
159	A	191	LYS	1	0.905	0.951	15.767	15.865	15.865	0.000	0.000	0.000	0.000
160	A	198	CYS	0	-0.069	0.003	9.950	-1.961	-1.961	0.000	0.000	0.000	0.000
161	A	193	TYR	0	-0.032	-0.029	9.492	0.398	0.398	0.000	0.000	0.000	0.000
162	A	194	GLN	0	-0.056	-0.025	12.450	0.772	0.772	0.000	0.000	0.000	0.000
163	A	195	ASP	-1	-0.878	-0.934	13.874	-17.662	-17.662	0.000	0.000	0.000	0.000
164	A	196	PRO	0	-0.022	-0.012	12.815	-1.316	-1.316	0.000	0.000	0.000	0.000
165	A	197	GLY	0	-0.001	0.012	12.944	-0.601	-0.601	0.000	0.000	0.000	0.000
166	A	200	ASP	-1	-0.846	-0.936	4.841	-41.960	-41.830	-0.001	-0.006	-0.123	0.000
167	A	201	PHE	0	-0.060	-0.033	2.609	-3.340	0.447	1.080	-1.080	-3.788	-0.002
168	A	202	VAL	0	0.041	0.018	4.765	-0.225	-0.140	-0.001	-0.009	-0.076	0.000
169	A	203	THR	0	-0.011	0.007	4.965	1.080	1.184	-0.001	-0.004	-0.100	0.000
170	A	204	ASN	0	-0.003	-0.011	7.748	1.107	1.107	0.000	0.000	0.000	0.000
171	A	205	ARG	1	0.980	0.963	7.984	16.246	16.246	0.000	0.000	0.000	0.000
172	A	206	ALA	0	0.014	0.020	8.707	-0.479	-0.479	0.000	0.000	0.000	0.000
173	A	207	TYR	0	0.066	0.020	3.074	-0.896	0.502	0.088	-0.527	-0.959	0.003
174	A	208	ALA	0	0.026	0.035	3.949	-3.991	-3.854	0.000	-0.020	-0.116	0.000
175	A	209	ILE	0	0.014	-0.002	4.518	-2.289	-2.243	-0.001	-0.008	-0.037	0.000
176	A	210	ALA	0	0.024	0.016	6.922	0.040	0.040	0.000	0.000	0.000	0.000
177	A	211	SER	0	-0.013	0.000	2.076	-15.607	-13.813	3.913	-2.715	-2.992	-0.025
178	A	212	SER	0	0.029	0.020	3.435	1.343	2.258	0.045	-0.239	-0.721	0.000
179	A	213	ILE	0	-0.035	-0.036	4.464	2.386	2.488	-0.001	-0.008	-0.093	0.000
180	A	214	ILE	0	-0.049	-0.030	6.559	1.432	1.432	0.000	0.000	0.000	0.000
181	A	215	SER	0	-0.033	-0.001	2.995	-1.043	0.136	0.138	-0.551	-0.766	0.001
182	A	216	PHE	0	0.050	0.015	5.137	0.680	0.680	0.000	0.000	0.000	0.000
183	A	217	TYR	0	-0.044	-0.050	6.854	2.190	2.190	0.000	0.000	0.000	0.000
184	A	218	ILE	0	0.010	0.010	9.718	1.391	1.391	0.000	0.000	0.000	0.000
185	A	219	PRO	0	0.047	0.014	8.978	1.301	1.301	0.000	0.000	0.000	0.000
186	A	220	LEU	0	0.005	0.009	10.630	1.023	1.023	0.000	0.000	0.000	0.000
187	A	221	LEU	0	-0.016	-0.010	12.285	1.067	1.067	0.000	0.000	0.000	0.000
188	A	222	ILE	0	0.003	0.004	14.630	0.873	0.873	0.000	0.000	0.000	0.000
189	A	223	MET	0	0.021	0.009	14.625	0.697	0.697	0.000	0.000	0.000	0.000
190	A	224	ILE	0	0.001	0.011	15.886	0.818	0.818	0.000	0.000	0.000	0.000
191	A	225	PHE	0	0.006	-0.003	18.328	0.820	0.820	0.000	0.000	0.000	0.000
192	A	226	VAL	0	0.012	-0.005	19.909	0.621	0.621	0.000	0.000	0.000	0.000
193	A	227	ALA	0	0.026	0.004	19.916	0.530	0.530	0.000	0.000	0.000	0.000
194	A	228	LEU	0	-0.043	-0.020	21.769	0.470	0.470	0.000	0.000	0.000	0.000
195	A	229	ARG	1	0.889	0.954	24.255	10.597	10.597	0.000	0.000	0.000	0.000
196	A	230	VAL	0	0.017	0.012	24.095	0.381	0.381	0.000	0.000	0.000	0.000
197	A	231	TYR	0	-0.031	-0.016	25.924	0.475	0.475	0.000	0.000	0.000	0.000
198	A	232	ARG	1	0.959	0.965	27.676	9.315	9.315	0.000	0.000	0.000	0.000
199	A	233	GLU	-1	-0.874	-0.933	29.948	-8.230	-8.230	0.000	0.000	0.000	0.000
200	A	234	ALA	0	-0.010	0.019	29.944	0.181	0.181	0.000	0.000	0.000	0.000
201	A	235	LYS	1	0.879	0.917	31.834	8.927	8.927	0.000	0.000	0.000	0.000
202	A	236	GLU	-1	-1.029	-1.001	33.923	-7.521	-7.521	0.000	0.000	0.000	0.000
203	A	237	GLN	0	0.085	0.038	33.960	0.018	0.018	0.000	0.000	0.000	0.000
204	A	238	ILE	0	-0.098	-0.047	35.024	0.135	0.135	0.000	0.000	0.000	0.000
205	A	239	ARG	1	0.929	0.971	38.526	7.331	7.331	0.000	0.000	0.000	0.000
206	A	240	NME	0	0.073	0.048	41.708	-0.039	-0.039	0.000	0.000	0.000	0.000
207	A	277	ACE	0	0.033	0.004	44.343	0.007	0.007	0.000	0.000	0.000	0.000
208	A	278	SER	0	0.023	0.002	42.447	-0.036	-0.036	0.000	0.000	0.000	0.000
209	A	279	ARG	1	1.084	1.035	40.936	6.774	6.774	0.000	0.000	0.000	0.000
210	A	280	VAL	0	-0.018	-0.015	40.123	-0.165	-0.165	0.000	0.000	0.000	0.000
211	A	281	MET	0	-0.002	-0.005	38.553	-0.258	-0.258	0.000	0.000	0.000	0.000
212	A	282	LEU	0	0.089	0.061	35.907	-0.202	-0.202	0.000	0.000	0.000	0.000
213	A	283	MET	0	-0.040	-0.027	35.241	-0.282	-0.282	0.000	0.000	0.000	0.000
214	A	284	ARG	1	0.932	0.963	34.055	7.786	7.786	0.000	0.000	0.000	0.000
215	A	285	GLU	-1	-0.866	-0.931	31.878	-8.716	-8.716	0.000	0.000	0.000	0.000
216	A	286	HIS	1	0.894	0.955	30.297	8.354	8.354	0.000	0.000	0.000	0.000
217	A	287	LYS	1	0.939	0.972	29.898	8.417	8.417	0.000	0.000	0.000	0.000
218	A	288	ALA	0	-0.008	0.000	27.872	-0.372	-0.372	0.000	0.000	0.000	0.000
219	A	289	LEU	0	0.064	0.026	25.809	-0.417	-0.417	0.000	0.000	0.000	0.000
220	A	290	LYS	1	0.972	0.990	24.754	9.961	9.961	0.000	0.000	0.000	0.000
221	A	291	THR	0	-0.028	-0.001	23.221	-0.291	-0.291	0.000	0.000	0.000	0.000
222	A	292	LEU	0	0.047	0.033	21.123	-0.455	-0.455	0.000	0.000	0.000	0.000
223	A	293	GLY	0	0.025	0.015	20.018	-0.522	-0.522	0.000	0.000	0.000	0.000
224	A	294	ILE	0	-0.040	-0.028	20.105	-0.288	-0.288	0.000	0.000	0.000	0.000
225	A	295	ILE	0	-0.029	0.000	16.317	-0.445	-0.445	0.000	0.000	0.000	0.000
226	A	296	MET	0	0.009	0.002	15.573	-0.654	-0.654	0.000	0.000	0.000	0.000
227	A	297	GLY	0	-0.005	0.012	15.429	-0.600	-0.600	0.000	0.000	0.000	0.000
228	A	298	VAL	0	-0.005	-0.017	14.896	-0.346	-0.346	0.000	0.000	0.000	0.000
229	A	299	PHE	0	0.065	0.039	7.877	-0.577	-0.577	0.000	0.000	0.000	0.000
230	A	300	THR	0	-0.009	-0.019	11.141	-1.371	-1.371	0.000	0.000	0.000	0.000
231	A	301	LEU	0	-0.060	-0.035	12.348	-0.678	-0.678	0.000	0.000	0.000	0.000
232	A	302	CYS	0	-0.074	-0.021	10.133	-0.039	-0.039	0.000	0.000	0.000	0.000
233	A	303	TRP	0	0.090	0.053	3.148	-3.881	-2.048	0.178	-0.643	-1.368	0.005
234	A	304	LEU	0	-0.041	-0.013	8.355	-0.955	-0.955	0.000	0.000	0.000	0.000
235	A	305	PRO	0	-0.022	-0.011	10.354	-0.312	-0.312	0.000	0.000	0.000	0.000
236	A	306	PHE	0	0.068	0.033	2.379	-4.334	-2.111	4.019	-1.296	-4.946	-0.007
237	A	307	PHE	0	0.063	0.016	2.849	-3.351	-0.943	0.868	-0.735	-2.541	0.009
238	A	308	LEU	0	-0.038	0.003	7.853	0.908	0.908	0.000	0.000	0.000	0.000
239	A	309	VAL	0	0.000	0.004	8.907	0.691	0.691	0.000	0.000	0.000	0.000
240	A	310	ASN	0	0.007	0.009	2.962	-0.598	0.522	0.132	-0.470	-0.782	0.004
241	A	311	ILE	0	-0.018	0.001	7.261	0.820	0.820	0.000	0.000	0.000	0.000
242	A	312	VAL	0	0.000	-0.010	9.249	1.085	1.085	0.000	0.000	0.000	0.000
243	A	313	ASN	0	0.042	0.022	8.383	2.773	2.773	0.000	0.000	0.000	0.000
244	A	314	VAL	0	-0.077	-0.025	8.588	0.871	0.871	0.000	0.000	0.000	0.000
245	A	315	PHE	0	-0.071	-0.046	11.303	1.209	1.209	0.000	0.000	0.000	0.000
246	A	316	ASN	0	-0.014	-0.022	14.471	0.804	0.804	0.000	0.000	0.000	0.000
247	A	317	ARG	1	0.958	0.980	13.017	17.288	17.288	0.000	0.000	0.000	0.000
248	A	318	ASP	-1	-0.871	-0.914	15.052	-15.878	-15.878	0.000	0.000	0.000	0.000
249	A	319	LEU	0	-0.109	-0.046	16.779	0.346	0.346	0.000	0.000	0.000	0.000
250	A	320	VAL	0	-0.025	-0.015	12.808	0.482	0.482	0.000	0.000	0.000	0.000
251	A	321	PRO	0	0.008	0.008	14.717	-0.586	-0.586	0.000	0.000	0.000	0.000
252	A	322	ASP	-1	-0.844	-0.928	10.318	-27.728	-27.728	0.000	0.000	0.000	0.000
253	A	323	TRP	0	0.037	0.006	10.366	-2.241	-2.241	0.000	0.000	0.000	0.000
254	A	324	LEU	0	-0.030	-0.010	10.739	-1.241	-1.241	0.000	0.000	0.000	0.000
255	A	325	PHE	0	0.032	0.010	5.340	-1.610	-1.610	0.000	0.000	0.000	0.000
256	A	326	VAL	0	0.052	0.027	5.815	-4.226	-4.226	0.000	0.000	0.000	0.000
257	A	327	ALA	0	-0.029	-0.012	6.640	-2.651	-2.651	0.000	0.000	0.000	0.000
258	A	328	PHE	0	0.024	-0.014	8.184	-0.233	-0.233	0.000	0.000	0.000	0.000
259	A	329	ASN	0	0.016	0.037	1.842	-35.943	-36.336	12.895	-5.951	-6.551	-0.040
260	A	330	TRP	0	0.024	0.014	5.407	-0.065	-0.065	0.000	0.000	0.000	0.000
261	A	331	LEU	0	-0.055	-0.023	7.598	2.479	2.479	0.000	0.000	0.000	0.000
262	A	332	GLY	0	0.044	0.011	5.841	2.028	2.028	0.000	0.000	0.000	0.000
263	A	333	TYR	0	-0.060	-0.072	2.157	5.839	9.139	1.534	-1.919	-2.915	-0.011
264	A	334	ALA	0	-0.018	-0.003	7.585	2.867	2.867	0.000	0.000	0.000	0.000
265	A	335	ASN	0	0.056	-0.001	9.815	3.430	3.430	0.000	0.000	0.000	0.000
266	A	336	SER	0	-0.036	-0.015	10.207	0.890	0.890	0.000	0.000	0.000	0.000
267	A	337	ALA	0	0.002	0.003	12.086	1.313	1.313	0.000	0.000	0.000	0.000
268	A	338	MET	0	-0.029	-0.004	14.390	1.464	1.464	0.000	0.000	0.000	0.000
269	A	339	ASN	0	0.058	0.020	15.023	1.299	1.299	0.000	0.000	0.000	0.000
270	A	340	PRO	0	0.027	0.016	17.310	1.026	1.026	0.000	0.000	0.000	0.000
271	A	341	ILE	0	0.040	0.028	19.244	0.892	0.892	0.000	0.000	0.000	0.000
272	A	342	ILE	0	0.003	0.002	18.392	0.944	0.944	0.000	0.000	0.000	0.000
273	A	343	TYR	0	0.011	-0.002	19.034	0.609	0.609	0.000	0.000	0.000	0.000
274	A	344	CYS	0	-0.015	0.000	23.958	0.688	0.688	0.000	0.000	0.000	0.000
275	A	345	ARG	1	0.814	0.891	24.965	11.505	11.505	0.000	0.000	0.000	0.000
276	A	346	SER	0	-0.043	-0.010	27.709	0.480	0.480	0.000	0.000	0.000	0.000
277	A	347	PRO	0	-0.036	-0.051	29.467	-0.015	-0.015	0.000	0.000	0.000	0.000
278	A	348	ASP	-1	-0.926	-0.960	30.970	-9.003	-9.003	0.000	0.000	0.000	0.000
279	A	349	PHE	0	0.061	0.041	24.642	0.109	0.109	0.000	0.000	0.000	0.000
280	A	350	ARG	1	0.960	0.994	28.880	9.603	9.603	0.000	0.000	0.000	0.000
281	A	351	LYS	1	0.921	0.944	30.374	8.343	8.343	0.000	0.000	0.000	0.000
282	A	352	ALA	0	-0.001	0.012	29.707	0.199	0.199	0.000	0.000	0.000	0.000
283	A	353	PHE	0	0.009	-0.011	23.971	-0.040	-0.040	0.000	0.000	0.000	0.000
284	A	354	LYS	1	0.946	0.968	29.364	9.279	9.279	0.000	0.000	0.000	0.000
285	A	355	ARG	1	0.933	0.961	32.722	9.002	9.002	0.000	0.000	0.000	0.000
286	A	356	LEU	0	-0.050	-0.014	27.741	0.104	0.104	0.000	0.000	0.000	0.000
287	A	357	LEU	0	-0.069	-0.031	27.174	-0.055	-0.055	0.000	0.000	0.000	0.000
288	A	358	ALA	-1	-0.909	-0.918	31.043	-8.864	-8.864	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #289(A:601:5FW)