FMO DATABASE

FMODB ID: P5R2Z

Calculation Name: 2Y03-B-Xray44

Preferred Name:

Target Type:

Ligand Name: cholesterol hemisuccinate

ligand 3-letter code: Y01

PDB ID: 2Y03

Chain ID: B

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	297
LigandResidueName	5FW
LigandFragmentNumber	297
LigandCharge	5FW=1
Software	ABINIT-MP 7.2

Total energy (hartree)

FMO2-HF: Electronic energy	-4254535.920325
FMO2-HF: Nuclear repulsion	4134157.019159
FMO2-HF: Total energy	-120378.901166
FMO2-MP2: Total energy	-120723.13343

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.
-202.096	-191.113	83.139	-37.923	-56.205	0.229

Interactive mode: IFIE and PIEDA for fragment #297(B:601:5FW)

Summations of interaction energy for fragment #297(B: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.
-202.096	-191.113	83.139	-37.923	-56.205	-0.229

Interaction energy analysis for fragmet #297(B:601:5FW)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.768 / q_NPA : 0.831

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	B	33	ALA	0	0.003	-0.006	25.964	0.043	0.043	0.000	0.000	0.000	0.000
2	B	34	GLU	-1	-0.868	-0.954	24.864	-10.913	-10.913	0.000	0.000	0.000	0.000
3	B	35	LEU	0	-0.015	0.000	25.771	-0.181	-0.181	0.000	0.000	0.000	0.000
4	B	36	LEU	0	0.008	-0.009	23.685	-0.181	-0.181	0.000	0.000	0.000	0.000
5	B	37	SER	0	0.024	0.015	21.046	-0.340	-0.340	0.000	0.000	0.000	0.000
6	B	38	GLN	0	0.068	0.036	21.101	-0.349	-0.349	0.000	0.000	0.000	0.000
7	B	39	GLN	0	-0.052	-0.012	23.094	-0.232	-0.232	0.000	0.000	0.000	0.000
8	B	40	TRP	0	-0.028	-0.019	13.291	0.008	0.008	0.000	0.000	0.000	0.000
9	B	41	GLU	-1	-0.870	-0.947	17.623	-15.487	-15.487	0.000	0.000	0.000	0.000
10	B	42	ALA	0	0.001	0.029	18.415	-0.623	-0.623	0.000	0.000	0.000	0.000
11	B	43	GLY	0	-0.007	-0.009	20.616	-0.045	-0.045	0.000	0.000	0.000	0.000
12	B	44	MET	0	0.008	0.016	14.140	-0.606	-0.606	0.000	0.000	0.000	0.000
13	B	45	SER	0	-0.006	-0.044	15.829	-1.049	-1.049	0.000	0.000	0.000	0.000
14	B	46	LEU	0	-0.047	0.004	17.035	-0.178	-0.178	0.000	0.000	0.000	0.000
15	B	47	LEU	0	0.005	0.000	15.494	-0.044	-0.044	0.000	0.000	0.000	0.000
16	B	48	MET	0	0.010	-0.002	11.751	-1.076	-1.076	0.000	0.000	0.000	0.000
17	B	49	ALA	0	0.018	0.006	14.645	-0.408	-0.408	0.000	0.000	0.000	0.000
18	B	50	LEU	0	-0.021	-0.005	17.247	0.268	0.268	0.000	0.000	0.000	0.000
19	B	51	VAL	0	-0.007	-0.007	12.607	0.238	0.238	0.000	0.000	0.000	0.000
20	B	52	VAL	0	0.018	0.019	13.215	-0.261	-0.261	0.000	0.000	0.000	0.000
21	B	53	LEU	0	-0.007	-0.001	15.302	0.291	0.291	0.000	0.000	0.000	0.000
22	B	54	LEU	0	-0.036	-0.019	17.593	0.540	0.540	0.000	0.000	0.000	0.000
23	B	55	ILE	0	-0.007	0.003	11.748	0.585	0.585	0.000	0.000	0.000	0.000
24	B	56	VAL	0	0.030	0.011	15.907	0.444	0.444	0.000	0.000	0.000	0.000
25	B	57	ALA	0	-0.007	0.004	17.862	0.671	0.671	0.000	0.000	0.000	0.000
26	B	58	GLY	0	0.020	0.004	19.680	0.516	0.516	0.000	0.000	0.000	0.000
27	B	59	ASN	0	-0.003	-0.034	15.185	0.933	0.933	0.000	0.000	0.000	0.000
28	B	60	VAL	0	0.036	0.031	18.833	0.429	0.429	0.000	0.000	0.000	0.000
29	B	61	LEU	0	-0.029	-0.005	21.499	0.678	0.678	0.000	0.000	0.000	0.000
30	B	62	VAL	0	-0.019	-0.010	20.445	0.633	0.633	0.000	0.000	0.000	0.000
31	B	63	ILE	0	0.019	0.004	18.737	0.568	0.568	0.000	0.000	0.000	0.000
32	B	64	ALA	0	0.042	0.020	22.925	0.489	0.489	0.000	0.000	0.000	0.000
33	B	65	ALA	0	-0.036	-0.008	26.033	0.552	0.552	0.000	0.000	0.000	0.000
34	B	66	ILE	0	-0.045	-0.032	23.042	0.553	0.553	0.000	0.000	0.000	0.000
35	B	67	GLY	0	-0.004	0.000	26.849	0.346	0.346	0.000	0.000	0.000	0.000
36	B	68	SER	0	-0.029	-0.024	28.282	0.362	0.362	0.000	0.000	0.000	0.000
37	B	69	THR	0	-0.003	0.023	30.871	0.473	0.473	0.000	0.000	0.000	0.000
38	B	70	GLN	0	-0.011	-0.011	31.689	-0.087	-0.087	0.000	0.000	0.000	0.000
39	B	71	ARG	1	0.876	0.944	32.911	8.559	8.559	0.000	0.000	0.000	0.000
40	B	72	LEU	0	-0.031	-0.018	27.563	0.011	0.011	0.000	0.000	0.000	0.000
41	B	73	GLN	0	0.045	0.056	27.964	-0.165	-0.165	0.000	0.000	0.000	0.000
42	B	74	THR	0	0.010	0.002	27.173	0.135	0.135	0.000	0.000	0.000	0.000
43	B	75	LEU	0	0.011	-0.001	26.032	-0.221	-0.221	0.000	0.000	0.000	0.000
44	B	76	THR	0	0.006	-0.004	22.779	-0.196	-0.196	0.000	0.000	0.000	0.000
45	B	77	ASN	0	-0.010	-0.038	22.093	-0.778	-0.778	0.000	0.000	0.000	0.000
46	B	78	LEU	0	-0.002	0.019	22.376	-0.307	-0.307	0.000	0.000	0.000	0.000
47	B	79	PHE	0	0.016	0.009	18.270	-0.471	-0.471	0.000	0.000	0.000	0.000
48	B	80	ILE	0	-0.022	0.003	17.567	-0.754	-0.754	0.000	0.000	0.000	0.000
49	B	81	THR	0	0.007	-0.008	18.279	-0.446	-0.446	0.000	0.000	0.000	0.000
50	B	82	SER	0	0.001	0.003	15.192	-0.479	-0.479	0.000	0.000	0.000	0.000
51	B	83	LEU	0	0.011	0.001	12.387	-0.666	-0.666	0.000	0.000	0.000	0.000
52	B	84	ALA	0	0.039	0.020	13.815	-0.961	-0.961	0.000	0.000	0.000	0.000
53	B	85	CYS	0	-0.048	-0.025	15.543	-0.157	-0.157	0.000	0.000	0.000	0.000
54	B	86	ALA	0	0.004	0.011	10.104	-0.638	-0.638	0.000	0.000	0.000	0.000
55	B	87	ASP	-1	-0.867	-0.926	10.780	-24.170	-24.170	0.000	0.000	0.000	0.000
56	B	88	LEU	0	-0.042	-0.029	12.184	-0.480	-0.480	0.000	0.000	0.000	0.000
57	B	89	VAL	0	-0.003	0.003	9.979	0.056	0.056	0.000	0.000	0.000	0.000
58	B	90	VAL	0	0.044	0.017	6.994	-1.251	-1.251	0.000	0.000	0.000	0.000
59	B	91	GLY	0	-0.004	-0.001	9.435	-0.718	-0.718	0.000	0.000	0.000	0.000
60	B	92	LEU	0	-0.033	-0.031	12.784	0.488	0.488	0.000	0.000	0.000	0.000
61	B	93	LEU	0	-0.006	-0.010	10.485	0.463	0.463	0.000	0.000	0.000	0.000
62	B	94	VAL	0	-0.002	0.017	5.240	0.020	0.020	0.000	0.000	0.000	0.000
63	B	95	VAL	0	0.065	0.023	6.989	-1.665	-1.665	0.000	0.000	0.000	0.000
64	B	96	PRO	0	-0.003	0.006	8.733	0.320	0.320	0.000	0.000	0.000	0.000
65	B	97	PHE	0	0.000	0.000	7.911	1.112	1.112	0.000	0.000	0.000	0.000
66	B	98	GLY	0	0.048	0.036	5.745	-0.197	-0.197	0.000	0.000	0.000	0.000
67	B	99	ALA	0	0.013	-0.004	6.449	1.183	1.183	0.000	0.000	0.000	0.000
68	B	100	THR	0	-0.088	-0.033	9.898	1.435	1.435	0.000	0.000	0.000	0.000
69	B	101	LEU	0	0.024	0.029	5.027	1.177	1.177	0.000	0.000	0.000	0.000
70	B	102	VAL	0	-0.012	-0.012	7.591	1.308	1.308	0.000	0.000	0.000	0.000
71	B	103	VAL	0	-0.055	-0.039	10.089	1.631	1.631	0.000	0.000	0.000	0.000
72	B	104	ARG	1	0.928	0.955	13.042	17.050	17.050	0.000	0.000	0.000	0.000
73	B	105	GLY	0	0.010	0.025	11.903	1.047	1.047	0.000	0.000	0.000	0.000
74	B	106	THR	0	-0.014	-0.004	11.284	0.207	0.207	0.000	0.000	0.000	0.000
75	B	107	TRP	0	-0.040	-0.031	7.142	-1.377	-1.377	0.000	0.000	0.000	0.000
76	B	108	LEU	0	-0.003	-0.010	10.616	1.465	1.465	0.000	0.000	0.000	0.000
77	B	109	TRP	0	-0.038	-0.025	10.759	2.012	2.012	0.000	0.000	0.000	0.000
78	B	110	GLY	0	0.046	0.032	13.414	0.441	0.441	0.000	0.000	0.000	0.000
79	B	111	SER	0	0.085	0.011	11.299	-1.824	-1.824	0.000	0.000	0.000	0.000
80	B	112	PHE	0	0.011	0.023	10.715	-1.458	-1.458	0.000	0.000	0.000	0.000
81	B	113	LEU	0	0.037	0.007	10.915	-1.272	-1.272	0.000	0.000	0.000	0.000
82	B	199	CYS	0	-0.062	-0.006	5.673	-3.822	-3.730	-0.002	-0.003	-0.088	0.000
83	B	115	GLU	-1	-0.829	-0.924	6.063	-28.194	-28.194	0.000	0.000	0.000	0.000
84	B	116	LEU	0	-0.022	-0.014	7.530	-2.320	-2.320	0.000	0.000	0.000	0.000
85	B	117	TRP	0	-0.050	-0.024	2.636	-5.598	-4.305	1.148	-0.607	-1.834	-0.006
86	B	118	THR	0	0.025	-0.009	2.263	-8.214	-7.706	1.641	-0.516	-1.632	-0.002
87	B	119	SER	0	-0.015	-0.009	3.780	-4.632	-4.425	0.001	0.052	-0.261	0.000
88	B	120	LEU	0	-0.032	-0.014	6.759	-0.190	-0.190	0.000	0.000	0.000	0.000
89	B	121	ASP	-1	-0.764	-0.809	1.630	-139.484	-151.717	39.325	-15.961	-11.131	-0.156
90	B	122	VAL	0	0.050	0.011	2.443	-3.521	-0.376	5.591	-2.537	-6.199	0.008
91	B	123	LEU	0	-0.044	-0.003	3.488	2.695	2.746	0.016	0.623	-0.689	-0.002
92	B	124	CYS	0	-0.020	-0.021	6.196	4.398	4.398	0.000	0.000	0.000	0.000
93	B	125	VAL	0	-0.014	0.010	2.240	3.391	4.238	1.991	-0.720	-2.119	0.002
94	B	126	THR	0	0.019	-0.003	3.652	3.428	3.760	0.001	-0.072	-0.261	0.000
95	B	127	ALA	0	0.061	0.030	5.447	3.374	3.374	0.000	0.000	0.000	0.000
96	B	128	SER	0	-0.045	0.007	7.963	3.444	3.444	0.000	0.000	0.000	0.000
97	B	129	ILE	0	-0.009	-0.008	6.976	2.677	2.677	0.000	0.000	0.000	0.000
98	B	130	GLU	-1	-0.858	-0.934	9.004	-19.302	-19.302	0.000	0.000	0.000	0.000
99	B	131	THR	0	-0.028	-0.051	11.319	2.142	2.142	0.000	0.000	0.000	0.000
100	B	132	LEU	0	-0.046	-0.015	11.742	1.609	1.609	0.000	0.000	0.000	0.000
101	B	133	CYS	0	-0.015	0.013	12.792	1.343	1.343	0.000	0.000	0.000	0.000
102	B	134	VAL	0	-0.002	0.009	15.436	1.132	1.132	0.000	0.000	0.000	0.000
103	B	135	ILE	0	-0.033	-0.014	16.588	1.038	1.038	0.000	0.000	0.000	0.000
104	B	136	ALA	0	0.007	-0.009	18.290	0.773	0.773	0.000	0.000	0.000	0.000
105	B	137	ILE	0	0.013	0.001	18.356	0.757	0.757	0.000	0.000	0.000	0.000
106	B	138	ASP	-1	-0.749	-0.849	21.367	-10.526	-10.526	0.000	0.000	0.000	0.000
107	B	139	ARG	1	0.814	0.897	23.052	11.302	11.302	0.000	0.000	0.000	0.000
108	B	140	TYR	0	0.056	0.024	24.113	0.446	0.446	0.000	0.000	0.000	0.000
109	B	141	LEU	0	-0.006	-0.012	25.446	0.462	0.462	0.000	0.000	0.000	0.000
110	B	142	ALA	0	-0.039	-0.025	27.359	0.377	0.377	0.000	0.000	0.000	0.000
111	B	143	ILE	0	-0.048	-0.018	28.837	0.299	0.299	0.000	0.000	0.000	0.000
112	B	144	THR	0	-0.030	-0.001	29.326	0.325	0.325	0.000	0.000	0.000	0.000
113	B	145	SER	0	-0.030	-0.017	31.364	0.336	0.336	0.000	0.000	0.000	0.000
114	B	146	PRO	0	0.049	0.018	32.748	-0.079	-0.079	0.000	0.000	0.000	0.000
115	B	147	PHE	0	-0.018	-0.009	34.053	-0.008	-0.008	0.000	0.000	0.000	0.000
116	B	148	ARG	1	1.011	1.003	32.617	8.112	8.112	0.000	0.000	0.000	0.000
117	B	149	TYR	0	-0.069	-0.071	26.262	0.042	0.042	0.000	0.000	0.000	0.000
118	B	150	GLN	0	-0.019	-0.004	31.268	-0.086	-0.086	0.000	0.000	0.000	0.000
119	B	151	SER	0	0.021	0.024	33.503	-0.061	-0.061	0.000	0.000	0.000	0.000
120	B	152	LEU	0	-0.042	-0.016	29.754	-0.053	-0.053	0.000	0.000	0.000	0.000
121	B	153	MET	0	0.001	0.015	23.933	-0.292	-0.292	0.000	0.000	0.000	0.000
122	B	154	THR	0	0.046	0.026	28.673	0.082	0.082	0.000	0.000	0.000	0.000
123	B	155	ARG	1	0.999	0.972	27.645	9.518	9.518	0.000	0.000	0.000	0.000
124	B	156	ALA	0	-0.020	-0.004	26.713	-0.357	-0.357	0.000	0.000	0.000	0.000
125	B	157	ARG	1	0.932	0.951	26.197	8.993	8.993	0.000	0.000	0.000	0.000
126	B	158	ALA	0	0.044	0.024	23.492	-0.360	-0.360	0.000	0.000	0.000	0.000
127	B	159	LYS	1	0.983	0.980	21.892	10.332	10.332	0.000	0.000	0.000	0.000
128	B	160	VAL	0	0.012	0.028	21.470	-0.430	-0.430	0.000	0.000	0.000	0.000
129	B	161	ILE	0	-0.005	0.001	18.654	-0.430	-0.430	0.000	0.000	0.000	0.000
130	B	162	ILE	0	0.005	0.000	16.918	-0.512	-0.512	0.000	0.000	0.000	0.000
131	B	163	CYS	0	-0.001	-0.009	16.348	-0.838	-0.838	0.000	0.000	0.000	0.000
132	B	164	THR	0	-0.019	-0.002	16.701	-0.390	-0.390	0.000	0.000	0.000	0.000
133	B	165	VAL	0	0.014	0.016	12.172	-0.342	-0.342	0.000	0.000	0.000	0.000
134	B	166	TRP	0	0.002	-0.009	10.965	-1.399	-1.399	0.000	0.000	0.000	0.000
135	B	167	ALA	0	-0.034	-0.010	12.610	-0.937	-0.937	0.000	0.000	0.000	0.000
136	B	168	ILE	0	0.006	-0.004	10.453	-0.247	-0.247	0.000	0.000	0.000	0.000
137	B	169	SER	0	0.044	0.012	8.507	-1.465	-1.465	0.000	0.000	0.000	0.000
138	B	170	ALA	0	-0.007	-0.005	8.327	-2.282	-2.282	0.000	0.000	0.000	0.000
139	B	171	LEU	0	-0.076	-0.023	10.560	-0.631	-0.631	0.000	0.000	0.000	0.000
140	B	172	VAL	0	0.005	-0.016	5.915	-0.041	-0.041	0.000	0.000	0.000	0.000
141	B	173	SER	0	-0.034	-0.011	5.920	-1.388	-1.388	0.000	0.000	0.000	0.000
142	B	174	PHE	0	0.040	0.007	6.981	-1.139	-1.139	0.000	0.000	0.000	0.000
143	B	175	LEU	0	-0.010	0.006	10.488	0.131	0.131	0.000	0.000	0.000	0.000
144	B	176	PRO	0	-0.004	-0.003	8.419	0.609	0.609	0.000	0.000	0.000	0.000
145	B	177	ILE	0	0.000	-0.002	5.353	0.026	0.026	0.000	0.000	0.000	0.000
146	B	178	MET	0	0.009	0.006	9.401	0.703	0.703	0.000	0.000	0.000	0.000
147	B	179	MET	0	-0.056	-0.023	12.279	1.311	1.311	0.000	0.000	0.000	0.000
148	B	180	HIS	0	-0.023	-0.012	11.644	1.356	1.356	0.000	0.000	0.000	0.000
149	B	181	TRP	0	-0.016	-0.001	10.540	-0.148	-0.148	0.000	0.000	0.000	0.000
150	B	182	TRP	0	-0.021	-0.003	7.676	-0.171	-0.171	0.000	0.000	0.000	0.000
151	B	183	ARG	1	0.938	0.987	9.224	20.888	20.888	0.000	0.000	0.000	0.000
152	B	184	ASP	-1	-0.881	-0.940	12.054	-17.680	-17.680	0.000	0.000	0.000	0.000
153	B	185	GLU	-1	-0.936	-0.985	14.012	-14.471	-14.471	0.000	0.000	0.000	0.000
154	B	186	ASP	-1	-0.920	-0.958	14.967	-17.263	-17.263	0.000	0.000	0.000	0.000
155	B	187	PRO	0	0.023	0.000	16.808	-0.530	-0.530	0.000	0.000	0.000	0.000
156	B	188	GLN	0	-0.001	-0.008	15.054	-0.010	-0.010	0.000	0.000	0.000	0.000
157	B	189	ALA	0	0.009	0.022	12.640	-0.882	-0.882	0.000	0.000	0.000	0.000
158	B	190	LEU	0	0.004	-0.001	13.268	-0.633	-0.633	0.000	0.000	0.000	0.000
159	B	191	LYS	1	0.940	0.973	15.877	15.843	15.843	0.000	0.000	0.000	0.000
160	B	198	CYS	0	-0.022	0.018	9.719	-1.850	-1.850	0.000	0.000	0.000	0.000
161	B	193	TYR	0	-0.057	-0.044	9.461	-0.159	-0.159	0.000	0.000	0.000	0.000
162	B	194	GLN	0	-0.085	-0.040	12.947	0.652	0.652	0.000	0.000	0.000	0.000
163	B	195	ASP	-1	-0.855	-0.927	13.763	-17.361	-17.361	0.000	0.000	0.000	0.000
164	B	196	PRO	0	-0.051	-0.027	12.967	-1.273	-1.273	0.000	0.000	0.000	0.000
165	B	197	GLY	0	-0.006	0.010	12.419	-0.675	-0.675	0.000	0.000	0.000	0.000
166	B	200	ASP	-1	-0.841	-0.923	4.415	-37.769	-37.609	-0.001	-0.018	-0.142	0.000
167	B	201	PHE	0	-0.050	-0.035	2.492	-5.074	-1.030	1.312	-1.270	-4.086	-0.006
168	B	202	VAL	0	0.049	0.023	4.492	0.359	0.485	0.000	-0.022	-0.104	0.000
169	B	203	THR	0	0.012	0.014	5.485	0.918	0.918	0.000	0.000	0.000	0.000
170	B	204	ASN	0	-0.054	-0.025	8.677	1.341	1.341	0.000	0.000	0.000	0.000
171	B	205	ARG	1	0.989	0.965	8.768	15.748	15.748	0.000	0.000	0.000	0.000
172	B	206	ALA	0	0.026	0.020	9.207	-0.311	-0.311	0.000	0.000	0.000	0.000
173	B	207	TYR	0	0.071	0.025	3.502	-2.058	-1.422	0.012	-0.177	-0.470	0.001
174	B	208	ALA	0	0.033	0.037	4.623	-2.065	-1.974	-0.001	-0.010	-0.080	0.000
175	B	209	ILE	0	0.007	-0.007	4.864	-0.696	-0.692	-0.001	-0.003	0.000	0.000
176	B	210	ALA	0	0.001	-0.002	6.905	-0.268	-0.268	0.000	0.000	0.000	0.000
177	B	211	SER	0	0.003	0.005	2.167	-7.819	-6.604	2.232	-1.403	-2.044	-0.015
178	B	212	SER	0	0.055	0.032	3.671	-2.803	-1.791	0.045	-0.339	-0.718	0.000
179	B	213	ILE	0	-0.024	-0.025	4.568	0.354	0.479	-0.001	-0.009	-0.115	0.000
180	B	214	ILE	0	-0.045	-0.026	6.291	0.778	0.778	0.000	0.000	0.000	0.000
181	B	215	SER	0	-0.011	0.005	2.005	-10.737	-10.344	5.003	-2.696	-2.700	-0.027
182	B	216	PHE	0	0.035	0.017	4.369	0.615	0.849	-0.001	-0.011	-0.223	0.000
183	B	217	TYR	0	-0.025	-0.041	5.992	2.582	2.582	0.000	0.000	0.000	0.000
184	B	218	ILE	0	0.004	0.008	9.077	1.531	1.531	0.000	0.000	0.000	0.000
185	B	219	PRO	0	0.038	0.010	7.884	1.551	1.551	0.000	0.000	0.000	0.000
186	B	220	LEU	0	0.028	0.022	10.142	1.197	1.197	0.000	0.000	0.000	0.000
187	B	221	LEU	0	-0.017	-0.007	11.871	1.213	1.213	0.000	0.000	0.000	0.000
188	B	222	ILE	0	-0.003	0.002	13.425	1.004	1.004	0.000	0.000	0.000	0.000
189	B	223	MET	0	0.006	-0.001	14.102	0.769	0.769	0.000	0.000	0.000	0.000
190	B	224	ILE	0	0.006	0.008	15.607	0.919	0.919	0.000	0.000	0.000	0.000
191	B	225	PHE	0	0.000	-0.005	17.875	0.925	0.925	0.000	0.000	0.000	0.000
192	B	226	VAL	0	0.000	-0.004	19.280	0.718	0.718	0.000	0.000	0.000	0.000
193	B	227	ALA	0	0.028	0.009	19.845	0.569	0.569	0.000	0.000	0.000	0.000
194	B	228	LEU	0	-0.021	-0.016	21.580	0.601	0.601	0.000	0.000	0.000	0.000
195	B	229	ARG	1	0.910	0.965	23.798	10.362	10.362	0.000	0.000	0.000	0.000
196	B	230	VAL	0	0.035	0.018	23.709	0.436	0.436	0.000	0.000	0.000	0.000
197	B	231	TYR	0	-0.040	-0.001	25.733	0.452	0.452	0.000	0.000	0.000	0.000
198	B	232	ARG	1	0.931	0.956	27.051	10.053	10.053	0.000	0.000	0.000	0.000
199	B	233	GLU	-1	-0.874	-0.936	29.501	-8.412	-8.412	0.000	0.000	0.000	0.000
200	B	234	ALA	0	-0.007	-0.003	29.788	0.270	0.270	0.000	0.000	0.000	0.000
201	B	235	LYS	1	0.944	0.963	31.655	8.540	8.540	0.000	0.000	0.000	0.000
202	B	236	GLU	-1	-0.915	-0.960	33.820	-7.611	-7.611	0.000	0.000	0.000	0.000
203	B	237	GLN	0	-0.034	-0.018	33.877	0.243	0.243	0.000	0.000	0.000	0.000
204	B	238	ILE	0	-0.007	0.004	34.654	0.156	0.156	0.000	0.000	0.000	0.000
205	B	239	ARG	1	0.985	0.995	38.027	7.546	7.546	0.000	0.000	0.000	0.000
206	B	240	LYS	1	0.846	0.912	41.039	6.606	6.606	0.000	0.000	0.000	0.000
207	B	241	ILE	0	0.048	0.036	38.260	0.136	0.136	0.000	0.000	0.000	0.000
208	B	242	ASP	-1	-0.893	-0.948	42.288	-7.003	-7.003	0.000	0.000	0.000	0.000
209	B	243	ARG	1	0.961	0.989	44.838	6.370	6.370	0.000	0.000	0.000	0.000
210	B	272	ALA	0	0.102	0.049	47.639	-0.048	-0.048	0.000	0.000	0.000	0.000
211	B	273	SER	0	-0.017	-0.019	50.141	-0.053	-0.053	0.000	0.000	0.000	0.000
212	B	274	LYS	1	0.921	0.953	44.184	6.567	6.567	0.000	0.000	0.000	0.000
213	B	275	ARG	1	0.958	0.977	45.559	5.967	5.967	0.000	0.000	0.000	0.000
214	B	276	LYS	1	0.974	0.995	45.625	6.309	6.309	0.000	0.000	0.000	0.000
215	B	277	THR	0	0.027	0.004	45.377	-0.111	-0.111	0.000	0.000	0.000	0.000
216	B	278	SER	0	0.060	0.004	41.770	-0.077	-0.077	0.000	0.000	0.000	0.000
217	B	279	ARG	1	0.917	0.994	40.292	6.882	6.882	0.000	0.000	0.000	0.000
218	B	280	VAL	0	0.030	0.017	39.823	-0.167	-0.167	0.000	0.000	0.000	0.000
219	B	281	MET	0	-0.019	-0.024	38.119	-0.265	-0.265	0.000	0.000	0.000	0.000
220	B	282	LEU	0	0.064	0.044	35.610	-0.171	-0.171	0.000	0.000	0.000	0.000
221	B	283	MET	0	-0.018	-0.007	34.861	-0.255	-0.255	0.000	0.000	0.000	0.000
222	B	284	ARG	1	0.917	0.953	33.689	7.928	7.928	0.000	0.000	0.000	0.000
223	B	285	GLU	-1	-0.894	-0.950	31.426	-8.889	-8.889	0.000	0.000	0.000	0.000
224	B	286	HIS	0	0.032	0.017	29.904	-0.417	-0.417	0.000	0.000	0.000	0.000
225	B	287	LYS	1	0.922	0.965	29.517	8.541	8.541	0.000	0.000	0.000	0.000
226	B	288	ALA	0	-0.018	-0.007	27.549	-0.385	-0.385	0.000	0.000	0.000	0.000
227	B	289	LEU	0	0.060	0.025	25.411	-0.472	-0.472	0.000	0.000	0.000	0.000
228	B	290	LYS	1	0.977	0.992	24.380	10.058	10.058	0.000	0.000	0.000	0.000
229	B	291	THR	0	-0.019	0.000	23.092	-0.282	-0.282	0.000	0.000	0.000	0.000
230	B	292	LEU	0	0.042	0.029	20.763	-0.460	-0.460	0.000	0.000	0.000	0.000
231	B	293	GLY	0	0.026	0.017	19.682	-0.551	-0.551	0.000	0.000	0.000	0.000
232	B	294	ILE	0	-0.038	-0.026	19.809	-0.301	-0.301	0.000	0.000	0.000	0.000
233	B	295	ILE	0	-0.024	0.005	16.043	-0.450	-0.450	0.000	0.000	0.000	0.000
234	B	296	MET	0	0.004	0.000	15.224	-0.678	-0.678	0.000	0.000	0.000	0.000
235	B	297	GLY	0	-0.004	0.010	15.201	-0.630	-0.630	0.000	0.000	0.000	0.000
236	B	298	VAL	0	-0.007	-0.014	14.866	-0.284	-0.284	0.000	0.000	0.000	0.000
237	B	299	PHE	0	0.066	0.037	7.489	-0.431	-0.431	0.000	0.000	0.000	0.000
238	B	300	THR	0	-0.015	-0.023	11.244	-1.401	-1.401	0.000	0.000	0.000	0.000
239	B	301	LEU	0	-0.040	-0.023	12.413	-0.700	-0.700	0.000	0.000	0.000	0.000
240	B	302	CYS	0	-0.056	-0.021	10.155	0.034	0.034	0.000	0.000	0.000	0.000
241	B	303	TRP	0	0.060	0.045	3.119	-3.903	-2.021	0.161	-0.625	-1.418	0.005
242	B	304	LEU	0	-0.046	-0.016	8.341	-0.850	-0.850	0.000	0.000	0.000	0.000
243	B	305	PRO	0	-0.006	0.002	10.218	-0.176	-0.176	0.000	0.000	0.000	0.000
244	B	306	PHE	0	0.042	0.026	2.315	-3.850	-2.664	5.686	-1.410	-5.463	-0.006
245	B	307	PHE	0	0.046	0.007	2.815	-4.344	-1.214	1.793	-1.210	-3.714	0.011
246	B	308	LEU	0	-0.042	-0.002	7.525	1.385	1.385	0.000	0.000	0.000	0.000
247	B	309	VAL	0	0.014	0.011	8.360	0.932	0.932	0.000	0.000	0.000	0.000
248	B	310	ASN	0	-0.018	-0.013	2.869	-3.023	-1.807	0.179	-0.519	-0.876	0.005
249	B	311	ILE	0	-0.017	-0.005	7.097	1.194	1.194	0.000	0.000	0.000	0.000
250	B	312	VAL	0	-0.005	-0.007	9.319	1.150	1.150	0.000	0.000	0.000	0.000
251	B	313	ASN	0	0.057	0.026	9.079	2.455	2.455	0.000	0.000	0.000	0.000
252	B	314	VAL	0	-0.105	-0.034	9.278	0.860	0.860	0.000	0.000	0.000	0.000
253	B	315	PHE	0	-0.053	-0.045	11.899	0.913	0.913	0.000	0.000	0.000	0.000
254	B	316	ASN	0	-0.041	-0.026	14.818	0.831	0.831	0.000	0.000	0.000	0.000
255	B	317	ARG	1	0.959	0.977	12.681	19.694	19.694	0.000	0.000	0.000	0.000
256	B	318	ASP	-1	-0.879	-0.910	14.987	-16.509	-16.509	0.000	0.000	0.000	0.000
257	B	319	LEU	0	-0.060	-0.024	16.075	0.644	0.644	0.000	0.000	0.000	0.000
258	B	320	VAL	0	-0.035	-0.029	11.447	0.366	0.366	0.000	0.000	0.000	0.000
259	B	321	PRO	0	0.014	0.002	13.737	-0.508	-0.508	0.000	0.000	0.000	0.000
260	B	322	ASP	-1	-0.809	-0.922	10.121	-26.137	-26.137	0.000	0.000	0.000	0.000
261	B	323	TRP	0	-0.012	-0.001	9.254	-2.586	-2.586	0.000	0.000	0.000	0.000
262	B	324	LEU	0	-0.029	-0.010	10.144	-1.099	-1.099	0.000	0.000	0.000	0.000
263	B	325	PHE	0	0.054	0.024	4.741	-1.266	-1.060	-0.001	-0.004	-0.201	0.000
264	B	326	VAL	0	0.062	0.025	5.015	-3.492	-3.492	0.000	0.000	0.000	0.000
265	B	327	ALA	0	-0.018	0.002	6.229	-1.900	-1.900	0.000	0.000	0.000	0.000
266	B	328	PHE	0	0.026	-0.006	8.056	0.612	0.612	0.000	0.000	0.000	0.000
267	B	329	ASN	0	-0.001	0.011	1.805	-35.302	-37.431	15.999	-6.873	-6.998	-0.035
268	B	330	TRP	0	-0.002	0.009	5.305	-0.592	-0.463	-0.001	-0.002	-0.126	0.000
269	B	331	LEU	0	-0.059	-0.016	7.893	2.561	2.561	0.000	0.000	0.000	0.000
270	B	332	GLY	0	0.054	0.011	5.849	1.721	1.721	0.000	0.000	0.000	0.000
271	B	333	TYR	0	-0.062	-0.062	2.277	5.707	8.788	1.012	-1.581	-2.513	-0.006
272	B	334	ALA	0	-0.017	0.000	7.545	2.671	2.671	0.000	0.000	0.000	0.000
273	B	335	ASN	0	0.039	-0.010	9.782	3.357	3.357	0.000	0.000	0.000	0.000
274	B	336	SER	0	-0.017	-0.003	10.108	0.829	0.829	0.000	0.000	0.000	0.000
275	B	337	ALA	0	-0.007	-0.002	12.041	1.418	1.418	0.000	0.000	0.000	0.000
276	B	338	MET	0	-0.041	-0.012	14.434	1.475	1.475	0.000	0.000	0.000	0.000
277	B	339	ASN	0	0.066	0.021	14.929	1.339	1.339	0.000	0.000	0.000	0.000
278	B	340	PRO	0	0.030	0.015	17.231	1.049	1.049	0.000	0.000	0.000	0.000
279	B	341	ILE	0	0.037	0.034	19.181	0.907	0.907	0.000	0.000	0.000	0.000
280	B	342	ILE	0	0.027	0.008	18.428	0.966	0.966	0.000	0.000	0.000	0.000
281	B	343	TYR	0	0.006	0.003	18.815	0.646	0.646	0.000	0.000	0.000	0.000
282	B	344	CYS	0	-0.013	-0.005	23.789	0.737	0.737	0.000	0.000	0.000	0.000
283	B	345	ARG	1	0.813	0.890	24.771	11.728	11.728	0.000	0.000	0.000	0.000
284	B	346	SER	0	-0.041	-0.011	27.607	0.535	0.535	0.000	0.000	0.000	0.000
285	B	347	PRO	0	-0.029	-0.045	29.289	-0.006	-0.006	0.000	0.000	0.000	0.000
286	B	348	ASP	-1	-0.900	-0.956	30.746	-9.085	-9.085	0.000	0.000	0.000	0.000
287	B	349	PHE	0	0.076	0.044	24.427	0.140	0.140	0.000	0.000	0.000	0.000
288	B	350	ARG	1	0.945	0.985	28.747	9.719	9.719	0.000	0.000	0.000	0.000
289	B	351	LYS	1	0.931	0.951	30.358	8.437	8.437	0.000	0.000	0.000	0.000
290	B	352	ALA	0	-0.012	0.009	29.639	0.189	0.189	0.000	0.000	0.000	0.000
291	B	353	PHE	0	0.021	-0.006	23.891	-0.021	-0.021	0.000	0.000	0.000	0.000
292	B	354	LYS	1	0.948	0.969	29.296	9.363	9.363	0.000	0.000	0.000	0.000
293	B	355	ARG	1	0.920	0.946	32.648	9.137	9.137	0.000	0.000	0.000	0.000
294	B	356	LEU	0	-0.045	-0.011	27.655	0.110	0.110	0.000	0.000	0.000	0.000
295	B	357	LEU	0	-0.065	-0.027	27.099	-0.073	-0.073	0.000	0.000	0.000	0.000
296	B	358	ALA	-1	-0.913	-0.920	30.973	-8.894	-8.894	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #297(B:601:5FW)