FMO DATABASE

FMODB ID: XRQ98

Calculation Name: 3ZPQ-B-Xray44

Preferred Name:

Target Type:

Ligand Name: cholesterol hemisuccinate

ligand 3-letter code: Y01

PDB ID: 3ZPQ

Chain ID: B

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	298
LigandCharge	XF5=1
Software	ABINIT-MP 7.2

Total energy (hartree)

FMO2-HF: Electronic energy	-4278430.047401
FMO2-HF: Nuclear repulsion	4157922.882796
FMO2-HF: Total energy	-120507.164605
FMO2-MP2: Total energy	-120851.959206

3D Structure

Snapshot

Ligand structure

XF5

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-150.093	-126.361	55.655	-25.555	-53.833	0.196

Interactive mode: IFIE and PIEDA for fragment #298(B:1360:XF5)

Summations of interaction energy for fragment #298(B:1360:XF5)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-150.093	-126.361	55.655	-25.555	-53.833	-0.196

Interaction energy analysis for fragmet #298(B:1360:XF5)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.803 / q_NPA : 0.896

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	32	GLY	0	0.023	0.003	31.980	0.039	0.039	0.000	0.000	0.000	0.000
2	B	33	ALA	0	0.044	0.007	27.117	-0.206	-0.206	0.000	0.000	0.000	0.000
3	B	34	GLU	-1	-0.905	-0.945	27.097	-11.508	-11.508	0.000	0.000	0.000	0.000
4	B	35	LEU	0	0.035	0.006	27.988	-0.190	-0.190	0.000	0.000	0.000	0.000
5	B	36	LEU	0	-0.001	-0.002	25.265	-0.192	-0.192	0.000	0.000	0.000	0.000
6	B	37	SER	0	-0.020	-0.006	23.055	-0.593	-0.593	0.000	0.000	0.000	0.000
7	B	38	GLN	0	0.067	0.044	23.249	-0.366	-0.366	0.000	0.000	0.000	0.000
8	B	39	GLN	0	-0.063	-0.034	24.992	-0.064	-0.064	0.000	0.000	0.000	0.000
9	B	40	TRP	0	-0.035	-0.025	14.704	-0.217	-0.217	0.000	0.000	0.000	0.000
10	B	41	GLU	-1	-0.869	-0.937	20.057	-15.159	-15.159	0.000	0.000	0.000	0.000
11	B	42	ALA	0	-0.006	0.002	20.564	-0.523	-0.523	0.000	0.000	0.000	0.000
12	B	43	GLY	0	0.008	0.005	22.179	-0.067	-0.067	0.000	0.000	0.000	0.000
13	B	44	MET	0	-0.003	-0.005	14.085	-0.200	-0.200	0.000	0.000	0.000	0.000
14	B	45	SER	0	0.016	0.008	17.553	-0.958	-0.958	0.000	0.000	0.000	0.000
15	B	46	LEU	0	-0.031	-0.001	18.803	-0.168	-0.168	0.000	0.000	0.000	0.000
16	B	47	LEU	0	-0.020	-0.001	15.973	-0.126	-0.126	0.000	0.000	0.000	0.000
17	B	48	MET	0	0.010	-0.011	11.659	-0.871	-0.871	0.000	0.000	0.000	0.000
18	B	49	ALA	0	0.029	0.021	15.283	-0.572	-0.572	0.000	0.000	0.000	0.000
19	B	50	LEU	0	-0.027	-0.008	17.943	0.182	0.182	0.000	0.000	0.000	0.000
20	B	51	VAL	0	-0.005	-0.007	11.756	0.068	0.068	0.000	0.000	0.000	0.000
21	B	52	VAL	0	0.018	0.010	13.182	-0.185	-0.185	0.000	0.000	0.000	0.000
22	B	53	LEU	0	0.004	-0.007	14.940	0.312	0.312	0.000	0.000	0.000	0.000
23	B	54	LEU	0	-0.047	-0.010	16.513	0.601	0.601	0.000	0.000	0.000	0.000
24	B	55	ILE	0	-0.023	-0.010	10.783	0.583	0.583	0.000	0.000	0.000	0.000
25	B	56	VAL	0	0.033	0.013	15.073	0.457	0.457	0.000	0.000	0.000	0.000
26	B	57	ALA	0	0.001	0.005	17.155	0.684	0.684	0.000	0.000	0.000	0.000
27	B	58	GLY	0	0.015	0.001	19.072	0.566	0.566	0.000	0.000	0.000	0.000
28	B	59	ASN	0	-0.011	-0.040	14.706	0.906	0.906	0.000	0.000	0.000	0.000
29	B	60	VAL	0	0.049	0.034	18.412	0.487	0.487	0.000	0.000	0.000	0.000
30	B	61	LEU	0	-0.017	0.003	21.087	0.732	0.732	0.000	0.000	0.000	0.000
31	B	62	VAL	0	-0.042	-0.019	19.748	0.629	0.629	0.000	0.000	0.000	0.000
32	B	63	ILE	0	0.027	0.011	18.291	0.516	0.516	0.000	0.000	0.000	0.000
33	B	64	ALA	0	0.033	0.019	22.484	0.535	0.535	0.000	0.000	0.000	0.000
34	B	65	ALA	0	-0.041	-0.016	25.400	0.570	0.570	0.000	0.000	0.000	0.000
35	B	66	ILE	0	-0.037	-0.030	22.552	0.561	0.561	0.000	0.000	0.000	0.000
36	B	67	GLY	0	-0.032	-0.012	26.349	0.343	0.343	0.000	0.000	0.000	0.000
37	B	68	SER	0	-0.030	-0.011	27.841	0.451	0.451	0.000	0.000	0.000	0.000
38	B	69	THR	0	-0.007	-0.006	30.392	0.440	0.440	0.000	0.000	0.000	0.000
39	B	70	GLN	0	0.046	0.020	31.373	-0.282	-0.282	0.000	0.000	0.000	0.000
40	B	71	ARG	1	0.892	0.952	33.190	8.622	8.622	0.000	0.000	0.000	0.000
41	B	72	LEU	0	-0.007	-0.002	27.083	-0.033	-0.033	0.000	0.000	0.000	0.000
42	B	73	GLN	0	0.046	0.060	27.516	-0.142	-0.142	0.000	0.000	0.000	0.000
43	B	74	THR	0	0.017	0.001	26.840	0.156	0.156	0.000	0.000	0.000	0.000
44	B	75	LEU	0	0.026	0.003	25.295	-0.286	-0.286	0.000	0.000	0.000	0.000
45	B	76	THR	0	0.005	0.002	22.073	-0.209	-0.209	0.000	0.000	0.000	0.000
46	B	77	ASN	0	0.001	-0.036	21.553	-0.856	-0.856	0.000	0.000	0.000	0.000
47	B	78	LEU	0	-0.033	-0.002	22.065	-0.229	-0.229	0.000	0.000	0.000	0.000
48	B	79	PHE	0	0.015	0.004	17.782	-0.409	-0.409	0.000	0.000	0.000	0.000
49	B	80	ILE	0	-0.029	-0.001	17.150	-0.724	-0.724	0.000	0.000	0.000	0.000
50	B	81	THR	0	0.004	-0.005	17.843	-0.458	-0.458	0.000	0.000	0.000	0.000
51	B	82	SER	0	-0.004	0.012	14.540	-0.408	-0.408	0.000	0.000	0.000	0.000
52	B	83	LEU	0	0.026	0.000	12.126	-0.619	-0.619	0.000	0.000	0.000	0.000
53	B	84	ALA	0	0.042	0.029	13.476	-0.958	-0.958	0.000	0.000	0.000	0.000
54	B	85	CYS	0	-0.059	-0.034	14.962	-0.130	-0.130	0.000	0.000	0.000	0.000
55	B	86	ALA	0	0.010	0.016	9.692	-0.583	-0.583	0.000	0.000	0.000	0.000
56	B	87	ASP	-1	-0.842	-0.906	10.208	-25.789	-25.789	0.000	0.000	0.000	0.000
57	B	88	LEU	0	-0.051	-0.031	11.619	-0.436	-0.436	0.000	0.000	0.000	0.000
58	B	89	VAL	0	0.011	0.003	9.874	0.287	0.287	0.000	0.000	0.000	0.000
59	B	90	VAL	0	0.048	0.021	6.747	-1.108	-1.108	0.000	0.000	0.000	0.000
60	B	91	GLY	0	-0.013	-0.006	9.130	-0.659	-0.659	0.000	0.000	0.000	0.000
61	B	92	LEU	0	-0.029	-0.031	12.071	0.763	0.763	0.000	0.000	0.000	0.000
62	B	93	LEU	0	-0.029	-0.011	11.150	0.853	0.853	0.000	0.000	0.000	0.000
63	B	94	VAL	0	0.006	0.019	4.686	0.131	0.207	-0.001	-0.003	-0.073	0.000
64	B	95	VAL	0	0.053	0.018	7.735	-1.331	-1.331	0.000	0.000	0.000	0.000
65	B	96	PRO	0	-0.001	0.005	8.959	0.608	0.608	0.000	0.000	0.000	0.000
66	B	97	PHE	0	0.009	0.018	9.519	1.086	1.086	0.000	0.000	0.000	0.000
67	B	98	GLY	0	0.050	0.040	7.961	0.331	0.331	0.000	0.000	0.000	0.000
68	B	99	ALA	0	-0.002	-0.014	8.700	0.692	0.692	0.000	0.000	0.000	0.000
69	B	100	THR	0	-0.081	-0.036	12.090	1.234	1.234	0.000	0.000	0.000	0.000
70	B	101	LEU	0	0.031	0.029	8.285	0.972	0.972	0.000	0.000	0.000	0.000
71	B	102	VAL	0	-0.023	-0.008	9.738	0.967	0.967	0.000	0.000	0.000	0.000
72	B	103	VAL	0	-0.045	-0.039	12.345	1.325	1.325	0.000	0.000	0.000	0.000
73	B	104	ARG	1	0.940	0.964	15.569	15.984	15.984	0.000	0.000	0.000	0.000
74	B	105	GLY	0	-0.010	0.018	14.454	0.875	0.875	0.000	0.000	0.000	0.000
75	B	106	THR	0	0.004	0.000	14.608	0.324	0.324	0.000	0.000	0.000	0.000
76	B	107	TRP	0	-0.077	-0.044	9.166	-1.044	-1.044	0.000	0.000	0.000	0.000
77	B	108	LEU	0	0.001	-0.012	13.501	1.363	1.363	0.000	0.000	0.000	0.000
78	B	109	TRP	0	-0.041	-0.031	12.725	1.765	1.765	0.000	0.000	0.000	0.000
79	B	110	GLY	0	0.047	0.030	15.702	0.365	0.365	0.000	0.000	0.000	0.000
80	B	111	SER	0	0.069	0.018	14.090	-1.112	-1.112	0.000	0.000	0.000	0.000
81	B	112	PHE	0	0.051	0.031	13.403	-1.212	-1.212	0.000	0.000	0.000	0.000
82	B	113	LEU	0	0.016	-0.001	13.012	-1.268	-1.268	0.000	0.000	0.000	0.000
83	B	199	CYS	0	-0.060	-0.010	8.629	-2.765	-2.765	0.000	0.000	0.000	0.000
84	B	115	GLU	-1	-0.806	-0.908	8.453	-25.157	-25.157	0.000	0.000	0.000	0.000
85	B	116	LEU	0	-0.059	-0.033	8.805	-1.948	-1.948	0.000	0.000	0.000	0.000
86	B	117	TRP	0	-0.032	-0.027	5.464	-2.310	-2.310	0.000	0.000	0.000	0.000
87	B	118	THR	0	0.042	0.017	3.658	-6.001	-5.639	0.006	-0.040	-0.328	0.000
88	B	119	SER	0	-0.005	-0.013	4.171	-4.045	-3.840	0.000	-0.038	-0.166	0.000
89	B	120	LEU	0	-0.048	-0.027	6.534	0.155	0.155	0.000	0.000	0.000	0.000
90	B	121	ASP	-1	-0.753	-0.857	2.215	-106.134	-102.507	11.116	-6.207	-8.536	-0.100
91	B	122	VAL	0	0.020	0.000	2.461	-6.913	-3.619	8.174	-3.098	-8.370	0.006
92	B	123	LEU	0	-0.025	0.004	3.481	2.435	2.240	0.021	1.121	-0.948	-0.001
93	B	124	CYS	0	-0.042	-0.016	5.893	3.774	3.774	0.000	0.000	0.000	0.000
94	B	125	VAL	0	-0.016	0.003	2.346	1.910	3.203	2.570	-0.849	-3.014	0.001
95	B	126	THR	0	0.042	0.022	3.303	2.956	3.607	0.011	-0.215	-0.446	-0.001
96	B	127	ALA	0	0.053	0.024	4.900	2.402	2.421	-0.001	-0.006	-0.013	0.000
97	B	128	SER	0	-0.039	-0.003	7.688	3.136	3.136	0.000	0.000	0.000	0.000
98	B	129	ILE	0	-0.007	-0.003	6.459	2.368	2.368	0.000	0.000	0.000	0.000
99	B	130	GLU	-1	-0.826	-0.929	8.290	-18.362	-18.362	0.000	0.000	0.000	0.000
100	B	131	THR	0	-0.051	-0.052	10.532	2.054	2.054	0.000	0.000	0.000	0.000
101	B	132	LEU	0	-0.034	-0.016	11.385	1.565	1.565	0.000	0.000	0.000	0.000
102	B	133	CYS	0	-0.029	0.013	12.217	1.253	1.253	0.000	0.000	0.000	0.000
103	B	134	VAL	0	0.016	0.020	14.821	1.113	1.113	0.000	0.000	0.000	0.000
104	B	135	ILE	0	-0.031	-0.009	16.336	1.005	1.005	0.000	0.000	0.000	0.000
105	B	136	ALA	0	0.009	-0.002	17.544	0.761	0.761	0.000	0.000	0.000	0.000
106	B	137	ILE	0	0.002	-0.016	17.899	0.776	0.776	0.000	0.000	0.000	0.000
107	B	138	ASP	-1	-0.747	-0.849	20.641	-10.743	-10.743	0.000	0.000	0.000	0.000
108	B	139	ARG	1	0.838	0.917	22.353	11.548	11.548	0.000	0.000	0.000	0.000
109	B	140	TYR	0	0.051	0.030	23.392	0.459	0.459	0.000	0.000	0.000	0.000
110	B	141	LEU	0	0.013	0.004	24.260	0.472	0.472	0.000	0.000	0.000	0.000
111	B	142	ALA	0	-0.050	-0.019	26.605	0.391	0.391	0.000	0.000	0.000	0.000
112	B	143	ILE	0	-0.062	-0.035	27.996	0.324	0.324	0.000	0.000	0.000	0.000
113	B	144	THR	0	-0.032	-0.013	28.614	0.339	0.339	0.000	0.000	0.000	0.000
114	B	145	SER	0	-0.024	-0.017	30.728	0.404	0.404	0.000	0.000	0.000	0.000
115	B	146	PRO	0	0.043	0.022	32.054	-0.063	-0.063	0.000	0.000	0.000	0.000
116	B	147	PHE	0	0.001	-0.005	33.185	-0.055	-0.055	0.000	0.000	0.000	0.000
117	B	148	ARG	1	0.998	1.002	32.165	8.050	8.050	0.000	0.000	0.000	0.000
118	B	149	TYR	0	-0.067	-0.061	25.410	0.038	0.038	0.000	0.000	0.000	0.000
119	B	150	GLN	0	-0.015	-0.016	30.460	-0.116	-0.116	0.000	0.000	0.000	0.000
120	B	151	SER	0	0.010	0.017	32.903	0.019	0.019	0.000	0.000	0.000	0.000
121	B	152	LEU	0	-0.066	-0.027	28.736	-0.024	-0.024	0.000	0.000	0.000	0.000
122	B	153	MET	0	-0.020	0.025	22.768	-0.127	-0.127	0.000	0.000	0.000	0.000
123	B	154	THR	0	0.061	0.024	28.223	0.025	0.025	0.000	0.000	0.000	0.000
124	B	155	ARG	1	0.957	0.942	27.012	9.627	9.627	0.000	0.000	0.000	0.000
125	B	156	ALA	0	-0.008	0.002	26.015	-0.348	-0.348	0.000	0.000	0.000	0.000
126	B	157	ARG	1	0.944	0.953	25.282	8.973	8.973	0.000	0.000	0.000	0.000
127	B	158	ALA	0	0.050	0.032	22.657	-0.367	-0.367	0.000	0.000	0.000	0.000
128	B	159	LYS	1	0.976	0.977	21.196	10.054	10.054	0.000	0.000	0.000	0.000
129	B	160	VAL	0	0.036	0.031	20.845	-0.430	-0.430	0.000	0.000	0.000	0.000
130	B	161	ILE	0	-0.007	0.001	18.097	-0.346	-0.346	0.000	0.000	0.000	0.000
131	B	162	ILE	0	-0.003	-0.005	16.551	-0.518	-0.518	0.000	0.000	0.000	0.000
132	B	163	CYS	0	-0.028	-0.020	15.900	-0.696	-0.696	0.000	0.000	0.000	0.000
133	B	164	THR	0	-0.001	-0.003	16.237	-0.330	-0.330	0.000	0.000	0.000	0.000
134	B	165	VAL	0	-0.006	0.007	11.404	-0.293	-0.293	0.000	0.000	0.000	0.000
135	B	166	TRP	0	0.008	-0.002	11.034	-1.412	-1.412	0.000	0.000	0.000	0.000
136	B	167	ALA	0	-0.028	0.003	12.138	-0.770	-0.770	0.000	0.000	0.000	0.000
137	B	168	ILE	0	-0.003	-0.004	10.358	-0.239	-0.239	0.000	0.000	0.000	0.000
138	B	169	SER	0	0.057	0.018	7.810	-1.311	-1.311	0.000	0.000	0.000	0.000
139	B	170	ALA	0	-0.004	0.011	8.111	-1.828	-1.828	0.000	0.000	0.000	0.000
140	B	171	LEU	0	-0.055	-0.024	10.613	-0.467	-0.467	0.000	0.000	0.000	0.000
141	B	172	VAL	0	-0.039	-0.025	6.212	0.108	0.108	0.000	0.000	0.000	0.000
142	B	173	SER	0	-0.021	-0.027	6.140	-2.916	-2.916	0.000	0.000	0.000	0.000
143	B	174	PHE	0	0.031	0.002	7.233	-1.010	-1.010	0.000	0.000	0.000	0.000
144	B	175	LEU	0	-0.008	0.008	10.618	0.139	0.139	0.000	0.000	0.000	0.000
145	B	176	PRO	0	0.013	0.002	7.918	0.664	0.664	0.000	0.000	0.000	0.000
146	B	177	ILE	0	0.015	0.009	5.745	-0.149	-0.149	0.000	0.000	0.000	0.000
147	B	178	MET	0	0.006	-0.004	9.795	0.659	0.659	0.000	0.000	0.000	0.000
148	B	179	MET	0	-0.063	-0.021	13.044	1.425	1.425	0.000	0.000	0.000	0.000
149	B	180	HIS	0	-0.048	-0.037	11.840	1.080	1.080	0.000	0.000	0.000	0.000
150	B	181	TRP	0	0.012	0.006	9.999	-0.038	-0.038	0.000	0.000	0.000	0.000
151	B	182	TRP	0	-0.031	-0.013	6.426	-0.686	-0.686	0.000	0.000	0.000	0.000
152	B	183	ARG	1	0.913	0.985	8.125	19.218	19.218	0.000	0.000	0.000	0.000
153	B	184	ASP	-1	-0.877	-0.949	10.554	-18.486	-18.486	0.000	0.000	0.000	0.000
154	B	185	GLU	-1	-0.959	-0.985	12.207	-14.352	-14.352	0.000	0.000	0.000	0.000
155	B	186	ASP	-1	-0.909	-0.953	14.229	-16.473	-16.473	0.000	0.000	0.000	0.000
156	B	187	PRO	0	0.006	-0.012	15.986	-0.280	-0.280	0.000	0.000	0.000	0.000
157	B	188	GLN	0	0.010	0.010	15.179	0.073	0.073	0.000	0.000	0.000	0.000
158	B	189	ALA	0	0.007	0.008	12.426	-0.739	-0.739	0.000	0.000	0.000	0.000
159	B	190	LEU	0	0.003	-0.003	13.823	-0.326	-0.326	0.000	0.000	0.000	0.000
160	B	191	LYS	1	0.956	0.987	16.900	15.419	15.419	0.000	0.000	0.000	0.000
161	B	198	CYS	0	-0.048	0.007	11.812	-1.760	-1.760	0.000	0.000	0.000	0.000
162	B	193	TYR	0	-0.038	-0.038	9.963	0.263	0.263	0.000	0.000	0.000	0.000
163	B	194	GLN	0	-0.041	-0.025	15.029	0.191	0.191	0.000	0.000	0.000	0.000
164	B	195	ASP	-1	-0.885	-0.915	16.231	-16.436	-16.436	0.000	0.000	0.000	0.000
165	B	196	PRO	0	-0.040	-0.030	15.560	-1.038	-1.038	0.000	0.000	0.000	0.000
166	B	197	GLY	0	0.007	0.006	15.458	-0.721	-0.721	0.000	0.000	0.000	0.000
167	B	200	ASP	-1	-0.835	-0.923	7.221	-32.654	-32.654	0.000	0.000	0.000	0.000
168	B	201	PHE	0	-0.064	-0.037	2.665	-1.893	0.751	1.886	-0.913	-3.617	0.002
169	B	202	VAL	0	0.041	0.016	5.683	-2.343	-2.343	0.000	0.000	0.000	0.000
170	B	203	THR	0	-0.024	-0.009	3.867	0.512	0.726	0.001	-0.026	-0.189	0.000
171	B	204	ASN	0	-0.037	-0.011	6.767	0.586	0.586	0.000	0.000	0.000	0.000
172	B	205	ARG	1	0.974	0.960	7.204	16.032	16.032	0.000	0.000	0.000	0.000
173	B	206	ALA	0	0.042	0.028	8.389	-0.688	-0.688	0.000	0.000	0.000	0.000
174	B	207	TYR	0	0.036	0.021	3.187	-0.909	0.236	0.092	-0.322	-0.914	0.002
175	B	208	ALA	0	0.035	0.023	3.646	-3.897	-3.690	0.002	-0.049	-0.160	0.000
176	B	209	ILE	0	0.011	-0.004	4.466	-1.946	-1.884	-0.001	-0.015	-0.047	0.000
177	B	210	ALA	0	-0.007	-0.009	6.767	-0.030	-0.030	0.000	0.000	0.000	0.000
178	B	211	SER	0	0.028	0.027	1.791	-10.206	-14.816	10.887	-3.206	-3.070	-0.033
179	B	212	SER	0	0.046	0.028	3.341	-2.596	-0.871	0.051	-0.701	-1.076	-0.005
180	B	213	ILE	0	-0.039	-0.028	4.382	2.002	2.188	0.000	-0.013	-0.173	0.000
181	B	214	ILE	0	-0.033	-0.020	6.491	1.458	1.458	0.000	0.000	0.000	0.000
182	B	215	SER	0	-0.009	0.004	2.458	-0.186	0.874	0.576	-0.543	-1.092	0.000
183	B	216	PHE	0	-0.006	-0.005	4.571	0.642	0.975	-0.001	-0.030	-0.303	0.000
184	B	217	TYR	0	-0.009	-0.026	6.125	2.438	2.438	0.000	0.000	0.000	0.000
185	B	218	ILE	0	0.009	0.013	9.094	1.609	1.609	0.000	0.000	0.000	0.000
186	B	219	PRO	0	0.052	0.019	8.083	1.502	1.502	0.000	0.000	0.000	0.000
187	B	220	LEU	0	0.016	0.012	10.037	1.082	1.082	0.000	0.000	0.000	0.000
188	B	221	LEU	0	-0.005	-0.013	11.616	1.259	1.259	0.000	0.000	0.000	0.000
189	B	222	ILE	0	-0.009	0.002	13.618	1.127	1.127	0.000	0.000	0.000	0.000
190	B	223	MET	0	0.015	0.001	13.709	0.821	0.821	0.000	0.000	0.000	0.000
191	B	224	ILE	0	0.008	0.007	15.303	0.902	0.902	0.000	0.000	0.000	0.000
192	B	225	PHE	0	0.000	0.000	17.574	0.981	0.981	0.000	0.000	0.000	0.000
193	B	226	VAL	0	-0.018	-0.018	19.032	0.727	0.727	0.000	0.000	0.000	0.000
194	B	227	ALA	0	0.029	0.015	19.111	0.572	0.572	0.000	0.000	0.000	0.000
195	B	228	LEU	0	-0.019	-0.014	20.963	0.626	0.626	0.000	0.000	0.000	0.000
196	B	229	ARG	1	0.900	0.957	23.415	10.956	10.956	0.000	0.000	0.000	0.000
197	B	230	VAL	0	0.031	0.022	23.014	0.456	0.456	0.000	0.000	0.000	0.000
198	B	231	TYR	0	-0.036	-0.009	25.139	0.455	0.455	0.000	0.000	0.000	0.000
199	B	232	ARG	1	0.938	0.960	26.869	9.987	9.987	0.000	0.000	0.000	0.000
200	B	233	GLU	-1	-0.888	-0.948	28.860	-8.704	-8.704	0.000	0.000	0.000	0.000
201	B	234	ALA	0	0.020	0.013	29.038	0.278	0.278	0.000	0.000	0.000	0.000
202	B	235	LYS	1	0.925	0.951	30.963	9.233	9.233	0.000	0.000	0.000	0.000
203	B	236	GLU	-1	-0.936	-0.960	33.197	-7.955	-7.955	0.000	0.000	0.000	0.000
204	B	237	GLN	0	-0.005	-0.003	32.969	0.217	0.217	0.000	0.000	0.000	0.000
205	B	238	ILE	0	-0.037	-0.014	34.832	0.184	0.184	0.000	0.000	0.000	0.000
206	B	239	ARG	1	0.939	0.985	37.481	7.743	7.743	0.000	0.000	0.000	0.000
207	B	240	LYS	1	0.913	0.943	40.194	6.908	6.908	0.000	0.000	0.000	0.000
208	B	241	ILE	0	-0.004	0.000	38.898	0.173	0.173	0.000	0.000	0.000	0.000
209	B	242	ASP	-1	-0.810	-0.903	41.686	-7.321	-7.321	0.000	0.000	0.000	0.000
210	B	243	ARG	1	0.948	0.989	44.185	6.535	6.535	0.000	0.000	0.000	0.000
211	B	272	ALA	0	0.112	0.044	46.799	-0.072	-0.072	0.000	0.000	0.000	0.000
212	B	273	SER	0	-0.010	-0.024	48.208	-0.038	-0.038	0.000	0.000	0.000	0.000
213	B	274	LYS	1	0.870	0.941	43.321	6.815	6.815	0.000	0.000	0.000	0.000
214	B	275	ARG	1	0.996	1.008	44.898	6.188	6.188	0.000	0.000	0.000	0.000
215	B	276	LYS	1	0.979	1.000	44.587	6.149	6.149	0.000	0.000	0.000	0.000
216	B	277	THR	0	0.052	0.007	42.923	-0.069	-0.069	0.000	0.000	0.000	0.000
217	B	278	SER	0	0.039	0.009	41.181	-0.145	-0.145	0.000	0.000	0.000	0.000
218	B	279	ARG	1	0.933	0.961	39.983	7.271	7.271	0.000	0.000	0.000	0.000
219	B	280	VAL	0	-0.005	0.014	39.058	-0.213	-0.213	0.000	0.000	0.000	0.000
220	B	281	MET	0	-0.017	-0.019	37.309	-0.210	-0.210	0.000	0.000	0.000	0.000
221	B	282	LEU	0	0.065	0.046	34.838	-0.206	-0.206	0.000	0.000	0.000	0.000
222	B	283	MET	0	0.007	0.004	34.108	-0.283	-0.283	0.000	0.000	0.000	0.000
223	B	284	ARG	1	0.917	0.959	33.287	7.999	7.999	0.000	0.000	0.000	0.000
224	B	285	GLU	-1	-0.910	-0.951	31.014	-9.168	-9.168	0.000	0.000	0.000	0.000
225	B	286	HIS	0	0.023	0.002	29.410	-0.504	-0.504	0.000	0.000	0.000	0.000
226	B	287	LYS	1	0.872	0.959	28.860	9.547	9.547	0.000	0.000	0.000	0.000
227	B	288	ALA	0	-0.002	-0.009	27.022	-0.422	-0.422	0.000	0.000	0.000	0.000
228	B	289	LEU	0	0.067	0.028	24.893	-0.516	-0.516	0.000	0.000	0.000	0.000
229	B	290	LYS	1	0.963	0.989	23.875	10.398	10.398	0.000	0.000	0.000	0.000
230	B	291	THR	0	-0.035	-0.017	22.351	-0.305	-0.305	0.000	0.000	0.000	0.000
231	B	292	LEU	0	0.024	0.020	19.992	-0.517	-0.517	0.000	0.000	0.000	0.000
232	B	293	GLY	0	0.027	0.009	19.325	-0.611	-0.611	0.000	0.000	0.000	0.000
233	B	294	ILE	0	-0.044	-0.029	19.389	-0.319	-0.319	0.000	0.000	0.000	0.000
234	B	295	ILE	0	-0.008	-0.001	16.313	-0.444	-0.444	0.000	0.000	0.000	0.000
235	B	296	MET	0	0.005	0.010	14.880	-0.842	-0.842	0.000	0.000	0.000	0.000
236	B	297	GLY	0	0.000	0.008	14.551	-0.833	-0.833	0.000	0.000	0.000	0.000
237	B	298	VAL	0	0.006	-0.009	13.587	-0.520	-0.520	0.000	0.000	0.000	0.000
238	B	299	PHE	0	0.044	0.028	7.157	-0.792	-0.792	0.000	0.000	0.000	0.000
239	B	300	THR	0	-0.007	-0.009	9.861	-1.943	-1.943	0.000	0.000	0.000	0.000
240	B	301	LEU	0	-0.050	-0.025	11.078	-0.875	-0.875	0.000	0.000	0.000	0.000
241	B	302	CYS	0	-0.044	-0.017	8.835	0.011	0.011	0.000	0.000	0.000	0.000
242	B	303	TRP	0	0.078	0.047	2.162	-5.284	-4.407	3.381	-0.953	-3.305	-0.009
243	B	304	LEU	0	-0.036	-0.012	7.090	-1.233	-1.233	0.000	0.000	0.000	0.000
244	B	305	PRO	0	-0.005	0.002	9.282	-0.006	-0.006	0.000	0.000	0.000	0.000
245	B	306	PHE	0	0.062	0.035	2.562	-8.105	-3.546	1.839	-1.865	-4.533	-0.012
246	B	307	PHE	0	0.046	0.014	2.627	-4.911	-2.391	4.188	-1.404	-5.304	0.016
247	B	308	LEU	0	-0.047	-0.011	7.499	1.748	1.748	0.000	0.000	0.000	0.000
248	B	309	VAL	0	0.007	-0.002	8.748	1.396	1.396	0.000	0.000	0.000	0.000
249	B	310	ASN	0	0.010	0.007	2.381	-0.984	0.141	0.747	-0.538	-1.334	0.005
250	B	311	ILE	0	-0.036	-0.011	6.689	1.193	1.193	0.000	0.000	0.000	0.000
251	B	312	VAL	0	-0.011	-0.016	8.931	1.456	1.456	0.000	0.000	0.000	0.000
252	B	313	ASN	0	0.052	0.022	8.603	1.590	1.590	0.000	0.000	0.000	0.000
253	B	314	VAL	0	-0.087	-0.032	7.928	0.944	0.944	0.000	0.000	0.000	0.000
254	B	315	PHE	0	-0.066	-0.045	10.474	1.227	1.227	0.000	0.000	0.000	0.000
255	B	316	ASN	0	-0.022	-0.017	13.381	1.003	1.003	0.000	0.000	0.000	0.000
256	B	317	ARG	1	0.948	0.977	9.092	20.738	20.738	0.000	0.000	0.000	0.000
257	B	318	ASP	-1	-0.864	-0.914	13.995	-16.430	-16.430	0.000	0.000	0.000	0.000
258	B	319	LEU	0	-0.103	-0.041	15.649	-0.117	-0.117	0.000	0.000	0.000	0.000
259	B	320	VAL	0	-0.004	-0.001	10.991	0.223	0.223	0.000	0.000	0.000	0.000
260	B	321	PRO	0	-0.001	0.006	13.840	-0.524	-0.524	0.000	0.000	0.000	0.000
261	B	322	ASP	-1	-0.824	-0.930	11.491	-25.929	-25.929	0.000	0.000	0.000	0.000
262	B	323	TRP	0	0.013	0.006	10.255	-2.634	-2.634	0.000	0.000	0.000	0.000
263	B	324	LEU	0	-0.022	-0.004	10.642	-1.279	-1.279	0.000	0.000	0.000	0.000
264	B	325	PHE	0	0.043	0.016	4.734	-2.103	-1.916	-0.001	-0.006	-0.180	0.000
265	B	326	VAL	0	0.072	0.024	6.173	-5.602	-5.602	0.000	0.000	0.000	0.000
266	B	327	ALA	0	-0.015	-0.003	7.231	-1.351	-1.351	0.000	0.000	0.000	0.000
267	B	328	PHE	0	0.001	-0.023	7.542	-0.381	-0.381	0.000	0.000	0.000	0.000
268	B	329	ASN	0	0.028	0.033	1.865	-26.976	-26.766	9.254	-4.780	-4.684	-0.063
269	B	330	TRP	0	-0.012	0.006	4.222	-3.396	-3.127	0.000	-0.038	-0.231	0.000
270	B	331	LEU	0	-0.066	-0.019	6.884	2.942	2.942	0.000	0.000	0.000	0.000
271	B	332	GLY	0	0.057	0.014	4.699	2.691	2.751	-0.001	-0.004	-0.055	0.000
272	B	333	TYR	0	-0.071	-0.073	2.332	4.634	6.261	0.859	-0.814	-1.672	-0.004
273	B	334	ALA	0	-0.013	-0.001	6.473	3.824	3.824	0.000	0.000	0.000	0.000
274	B	335	ASN	0	-0.005	-0.037	8.817	2.651	2.651	0.000	0.000	0.000	0.000
275	B	336	SER	0	0.025	0.006	9.455	1.108	1.108	0.000	0.000	0.000	0.000
276	B	337	ALA	0	-0.005	0.004	11.298	1.725	1.725	0.000	0.000	0.000	0.000
277	B	338	MET	0	-0.064	-0.020	11.859	1.897	1.897	0.000	0.000	0.000	0.000
278	B	339	ASN	0	0.058	0.016	14.402	1.422	1.422	0.000	0.000	0.000	0.000
279	B	340	PRO	0	0.027	0.020	16.786	1.143	1.143	0.000	0.000	0.000	0.000
280	B	341	ILE	0	0.051	0.033	18.140	1.020	1.020	0.000	0.000	0.000	0.000
281	B	342	ILE	0	0.005	0.002	17.369	1.024	1.024	0.000	0.000	0.000	0.000
282	B	343	TYR	0	0.026	0.006	18.321	0.708	0.708	0.000	0.000	0.000	0.000
283	B	344	CYS	0	0.003	0.020	23.239	0.812	0.812	0.000	0.000	0.000	0.000
284	B	345	ARG	1	0.858	0.923	23.922	12.257	12.257	0.000	0.000	0.000	0.000
285	B	346	SER	0	-0.050	-0.020	26.982	0.604	0.604	0.000	0.000	0.000	0.000
286	B	347	PRO	0	-0.035	-0.047	28.708	0.003	0.003	0.000	0.000	0.000	0.000
287	B	348	ASP	-1	-0.884	-0.944	30.381	-9.222	-9.222	0.000	0.000	0.000	0.000
288	B	349	PHE	0	0.045	0.029	23.903	0.149	0.149	0.000	0.000	0.000	0.000
289	B	350	ARG	1	0.910	0.962	28.117	10.048	10.048	0.000	0.000	0.000	0.000
290	B	351	LYS	1	0.928	0.951	29.617	8.636	8.636	0.000	0.000	0.000	0.000
291	B	352	ALA	0	0.000	0.012	28.895	0.181	0.181	0.000	0.000	0.000	0.000
292	B	353	PHE	0	0.039	0.001	23.412	0.006	0.006	0.000	0.000	0.000	0.000
293	B	354	LYS	1	0.944	0.960	28.698	9.528	9.528	0.000	0.000	0.000	0.000
294	B	355	ARG	1	0.907	0.963	31.914	9.434	9.434	0.000	0.000	0.000	0.000
295	B	356	LEU	0	-0.058	-0.027	27.554	0.114	0.114	0.000	0.000	0.000	0.000
296	B	357	LEU	0	-0.053	-0.027	26.614	-0.088	-0.088	0.000	0.000	0.000	0.000
297	B	358	ALA	-1	-0.924	-0.923	30.556	-8.835	-8.835	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #298(B:1360:XF5)