FMO DATABASE

FMODB ID: XVVR1

Calculation Name: 2Y04-B-Xray44

Preferred Name:

Target Type:

Ligand Name: cholesterol hemisuccinate

ligand 3-letter code: Y01

PDB ID: 2Y04

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	297
LigandCharge	68H=1
Software	ABINIT-MP 7.2

Total energy (hartree)

FMO2-HF: Electronic energy	-4258339.725087
FMO2-HF: Nuclear repulsion	4137882.582247
FMO2-HF: Total energy	-120457.14284
FMO2-MP2: Total energy	-120801.62763

3D Structure

Snapshot

Ligand structure

68H

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-188.816	-171.971	74.014	-32.847	-58.015	0.196

Interactive mode: IFIE and PIEDA for fragment #297(B:601:68H)

Summations of interaction energy for fragment #297(B:601:68H)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-188.816	-171.971	74.014	-32.847	-58.015	-0.196

Interaction energy analysis for fragmet #297(B:601:68H)

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 : 0.872

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	0.009	-0.005	26.246	0.001	0.001	0.000	0.000	0.000	0.000
2	B	34	GLU	-1	-0.875	-0.958	24.969	-11.084	-11.084	0.000	0.000	0.000	0.000
3	B	35	LEU	0	-0.021	-0.003	25.688	-0.170	-0.170	0.000	0.000	0.000	0.000
4	B	36	LEU	0	0.008	-0.005	23.582	-0.211	-0.211	0.000	0.000	0.000	0.000
5	B	37	SER	0	0.019	0.022	20.348	-0.361	-0.361	0.000	0.000	0.000	0.000
6	B	38	GLN	0	0.072	0.029	20.982	-0.364	-0.364	0.000	0.000	0.000	0.000
7	B	39	GLN	0	-0.034	-0.005	22.713	-0.162	-0.162	0.000	0.000	0.000	0.000
8	B	40	TRP	0	-0.036	-0.022	13.124	0.020	0.020	0.000	0.000	0.000	0.000
9	B	41	GLU	-1	-0.888	-0.951	17.668	-15.937	-15.937	0.000	0.000	0.000	0.000
10	B	42	ALA	0	-0.007	0.016	18.236	-0.644	-0.644	0.000	0.000	0.000	0.000
11	B	43	GLY	0	-0.004	-0.004	20.345	-0.004	-0.004	0.000	0.000	0.000	0.000
12	B	44	MET	0	0.020	0.014	13.770	-0.516	-0.516	0.000	0.000	0.000	0.000
13	B	45	SER	0	-0.023	-0.043	15.789	-1.005	-1.005	0.000	0.000	0.000	0.000
14	B	46	LEU	0	-0.038	-0.001	17.024	-0.012	-0.012	0.000	0.000	0.000	0.000
15	B	47	LEU	0	-0.001	0.003	15.076	0.042	0.042	0.000	0.000	0.000	0.000
16	B	48	MET	0	0.003	-0.005	10.090	-0.534	-0.534	0.000	0.000	0.000	0.000
17	B	49	ALA	0	0.028	0.020	14.425	-0.430	-0.430	0.000	0.000	0.000	0.000
18	B	50	LEU	0	-0.020	-0.001	17.056	0.348	0.348	0.000	0.000	0.000	0.000
19	B	51	VAL	0	0.004	-0.004	12.634	0.276	0.276	0.000	0.000	0.000	0.000
20	B	52	VAL	0	0.014	0.008	12.967	-0.037	-0.037	0.000	0.000	0.000	0.000
21	B	53	LEU	0	0.010	0.001	15.090	0.351	0.351	0.000	0.000	0.000	0.000
22	B	54	LEU	0	-0.032	-0.009	17.316	0.648	0.648	0.000	0.000	0.000	0.000
23	B	55	ILE	0	-0.031	-0.015	11.522	0.649	0.649	0.000	0.000	0.000	0.000
24	B	56	VAL	0	0.029	0.009	15.697	0.507	0.507	0.000	0.000	0.000	0.000
25	B	57	ALA	0	-0.004	0.006	17.639	0.699	0.699	0.000	0.000	0.000	0.000
26	B	58	GLY	0	0.011	-0.004	19.352	0.559	0.559	0.000	0.000	0.000	0.000
27	B	59	ASN	0	-0.013	-0.040	15.134	0.968	0.968	0.000	0.000	0.000	0.000
28	B	60	VAL	0	0.038	0.038	18.754	0.432	0.432	0.000	0.000	0.000	0.000
29	B	61	LEU	0	-0.033	-0.006	21.379	0.695	0.695	0.000	0.000	0.000	0.000
30	B	62	VAL	0	-0.033	-0.018	20.221	0.595	0.595	0.000	0.000	0.000	0.000
31	B	63	ILE	0	0.023	0.008	18.452	0.573	0.573	0.000	0.000	0.000	0.000
32	B	64	ALA	0	0.047	0.025	22.693	0.494	0.494	0.000	0.000	0.000	0.000
33	B	65	ALA	0	-0.030	-0.006	25.849	0.544	0.544	0.000	0.000	0.000	0.000
34	B	66	ILE	0	-0.044	-0.031	22.669	0.500	0.500	0.000	0.000	0.000	0.000
35	B	67	GLY	0	-0.028	-0.003	26.556	0.343	0.343	0.000	0.000	0.000	0.000
36	B	68	SER	0	-0.009	-0.013	28.076	0.396	0.396	0.000	0.000	0.000	0.000
37	B	69	THR	0	-0.081	-0.039	30.693	0.444	0.444	0.000	0.000	0.000	0.000
38	B	70	GLN	0	0.090	0.031	31.567	-0.098	-0.098	0.000	0.000	0.000	0.000
39	B	71	ARG	1	0.843	0.916	33.107	8.305	8.305	0.000	0.000	0.000	0.000
40	B	72	LEU	0	-0.002	-0.002	27.342	0.001	0.001	0.000	0.000	0.000	0.000
41	B	73	GLN	0	0.035	0.059	27.887	-0.225	-0.225	0.000	0.000	0.000	0.000
42	B	74	THR	0	0.006	-0.006	27.148	0.093	0.093	0.000	0.000	0.000	0.000
43	B	75	LEU	0	0.027	0.005	25.871	-0.231	-0.231	0.000	0.000	0.000	0.000
44	B	76	THR	0	0.005	0.002	22.464	-0.201	-0.201	0.000	0.000	0.000	0.000
45	B	77	ASN	0	0.007	-0.027	21.849	-0.774	-0.774	0.000	0.000	0.000	0.000
46	B	78	LEU	0	0.003	0.014	22.074	-0.304	-0.304	0.000	0.000	0.000	0.000
47	B	79	PHE	0	0.010	0.005	18.163	-0.433	-0.433	0.000	0.000	0.000	0.000
48	B	80	ILE	0	-0.031	-0.002	17.424	-0.666	-0.666	0.000	0.000	0.000	0.000
49	B	81	THR	0	0.004	-0.007	18.053	-0.415	-0.415	0.000	0.000	0.000	0.000
50	B	82	SER	0	0.011	0.015	14.988	-0.555	-0.555	0.000	0.000	0.000	0.000
51	B	83	LEU	0	0.006	-0.002	12.297	-0.604	-0.604	0.000	0.000	0.000	0.000
52	B	84	ALA	0	0.057	0.022	13.552	-1.001	-1.001	0.000	0.000	0.000	0.000
53	B	85	CYS	0	-0.071	-0.033	15.418	-0.104	-0.104	0.000	0.000	0.000	0.000
54	B	86	ALA	0	0.037	0.018	9.983	-0.703	-0.703	0.000	0.000	0.000	0.000
55	B	87	ASP	-1	-0.880	-0.941	10.581	-23.667	-23.667	0.000	0.000	0.000	0.000
56	B	88	LEU	0	-0.043	-0.030	11.955	-0.723	-0.723	0.000	0.000	0.000	0.000
57	B	89	VAL	0	-0.011	-0.006	9.960	0.122	0.122	0.000	0.000	0.000	0.000
58	B	90	VAL	0	0.051	0.018	6.993	-1.578	-1.578	0.000	0.000	0.000	0.000
59	B	91	GLY	0	-0.025	-0.008	9.329	-0.853	-0.853	0.000	0.000	0.000	0.000
60	B	92	LEU	0	-0.017	-0.025	12.591	0.311	0.311	0.000	0.000	0.000	0.000
61	B	93	LEU	0	-0.013	-0.004	10.712	0.552	0.552	0.000	0.000	0.000	0.000
62	B	94	VAL	0	-0.002	0.020	5.024	-0.433	-0.433	0.000	0.000	0.000	0.000
63	B	95	VAL	0	0.042	0.007	6.722	-2.006	-2.006	0.000	0.000	0.000	0.000
64	B	96	PRO	0	-0.001	0.008	8.612	0.241	0.241	0.000	0.000	0.000	0.000
65	B	97	PHE	0	-0.002	0.007	7.770	0.863	0.863	0.000	0.000	0.000	0.000
66	B	98	GLY	0	0.053	0.033	5.649	0.054	0.054	0.000	0.000	0.000	0.000
67	B	99	ALA	0	-0.008	-0.011	6.285	0.944	0.944	0.000	0.000	0.000	0.000
68	B	100	THR	0	-0.083	-0.028	9.794	1.489	1.489	0.000	0.000	0.000	0.000
69	B	101	LEU	0	0.026	0.022	4.942	1.019	1.019	0.000	0.000	0.000	0.000
70	B	102	VAL	0	-0.020	-0.007	7.357	1.180	1.180	0.000	0.000	0.000	0.000
71	B	103	VAL	0	-0.044	-0.034	9.821	1.652	1.652	0.000	0.000	0.000	0.000
72	B	104	ARG	1	0.944	0.959	12.861	17.169	17.169	0.000	0.000	0.000	0.000
73	B	105	GLY	0	0.010	0.027	12.219	1.091	1.091	0.000	0.000	0.000	0.000
74	B	106	THR	0	-0.016	-0.001	10.952	-0.138	-0.138	0.000	0.000	0.000	0.000
75	B	107	TRP	0	-0.035	-0.015	6.726	-1.253	-1.253	0.000	0.000	0.000	0.000
76	B	108	LEU	0	0.006	-0.006	10.518	1.551	1.551	0.000	0.000	0.000	0.000
77	B	109	TRP	0	-0.033	-0.032	10.677	2.034	2.034	0.000	0.000	0.000	0.000
78	B	110	GLY	0	0.029	0.023	13.479	0.339	0.339	0.000	0.000	0.000	0.000
79	B	111	SER	0	0.078	0.014	11.612	-1.068	-1.068	0.000	0.000	0.000	0.000
80	B	112	PHE	0	0.014	0.013	10.788	-1.607	-1.607	0.000	0.000	0.000	0.000
81	B	113	LEU	0	0.033	0.002	11.150	-1.231	-1.231	0.000	0.000	0.000	0.000
82	B	199	CYS	0	-0.062	-0.009	5.756	-3.300	-3.210	-0.002	-0.001	-0.087	0.000
83	B	115	GLU	-1	-0.856	-0.935	6.175	-28.204	-28.204	0.000	0.000	0.000	0.000
84	B	116	LEU	0	-0.027	-0.015	7.215	-2.785	-2.785	0.000	0.000	0.000	0.000
85	B	117	TRP	0	-0.026	-0.016	2.584	-4.737	-3.560	1.290	-0.568	-1.899	-0.006
86	B	118	THR	0	0.021	-0.001	2.277	-8.204	-7.619	1.448	-0.420	-1.613	-0.002
87	B	119	SER	0	-0.030	-0.020	3.873	-3.469	-3.327	-0.001	0.026	-0.166	0.000
88	B	120	LEU	0	-0.015	-0.004	6.929	0.124	0.124	0.000	0.000	0.000	0.000
89	B	121	ASP	-1	-0.754	-0.828	1.686	-130.619	-138.890	29.716	-11.564	-9.881	-0.128
90	B	122	VAL	0	0.015	-0.003	2.342	-3.454	-0.334	6.446	-2.782	-6.783	0.010
91	B	123	LEU	0	-0.030	-0.008	3.369	5.633	5.326	0.013	1.005	-0.710	-0.001
92	B	124	CYS	0	-0.044	-0.027	5.904	4.641	4.641	0.000	0.000	0.000	0.000
93	B	125	VAL	0	-0.008	0.013	2.266	3.143	4.300	2.172	-0.864	-2.465	0.003
94	B	126	THR	0	0.026	0.009	3.756	3.868	4.141	0.000	-0.035	-0.238	0.000
95	B	127	ALA	0	0.072	0.039	5.496	2.202	2.202	0.000	0.000	0.000	0.000
96	B	128	SER	0	-0.059	-0.026	7.726	2.585	2.585	0.000	0.000	0.000	0.000
97	B	129	ILE	0	-0.020	-0.011	7.135	1.927	1.927	0.000	0.000	0.000	0.000
98	B	130	GLU	-1	-0.853	-0.934	9.310	-17.910	-17.910	0.000	0.000	0.000	0.000
99	B	131	THR	0	-0.059	-0.045	11.257	1.755	1.755	0.000	0.000	0.000	0.000
100	B	132	LEU	0	-0.033	-0.020	11.602	1.400	1.400	0.000	0.000	0.000	0.000
101	B	133	CYS	0	-0.017	0.015	13.667	1.005	1.005	0.000	0.000	0.000	0.000
102	B	134	VAL	0	0.024	0.033	15.518	0.981	0.981	0.000	0.000	0.000	0.000
103	B	135	ILE	0	-0.017	-0.004	16.507	0.885	0.885	0.000	0.000	0.000	0.000
104	B	136	ALA	0	0.017	0.001	18.252	0.685	0.685	0.000	0.000	0.000	0.000
105	B	137	ILE	0	0.016	-0.001	18.848	0.683	0.683	0.000	0.000	0.000	0.000
106	B	138	ASP	-1	-0.791	-0.901	21.352	-10.253	-10.253	0.000	0.000	0.000	0.000
107	B	139	ARG	1	0.829	0.904	22.959	10.942	10.942	0.000	0.000	0.000	0.000
108	B	140	TYR	0	0.055	0.023	24.110	0.393	0.393	0.000	0.000	0.000	0.000
109	B	141	LEU	0	0.012	0.000	25.676	0.418	0.418	0.000	0.000	0.000	0.000
110	B	142	ALA	0	-0.046	-0.027	27.382	0.351	0.351	0.000	0.000	0.000	0.000
111	B	143	ILE	0	-0.069	-0.020	28.701	0.273	0.273	0.000	0.000	0.000	0.000
112	B	144	THR	0	-0.011	0.006	29.610	0.280	0.280	0.000	0.000	0.000	0.000
113	B	145	SER	0	-0.045	-0.027	31.610	0.341	0.341	0.000	0.000	0.000	0.000
114	B	146	PRO	0	0.075	0.028	32.769	-0.107	-0.107	0.000	0.000	0.000	0.000
115	B	147	PHE	0	0.008	-0.001	34.074	-0.045	-0.045	0.000	0.000	0.000	0.000
116	B	148	ARG	1	0.999	0.996	32.994	7.864	7.864	0.000	0.000	0.000	0.000
117	B	149	TYR	0	-0.060	-0.035	26.304	0.017	0.017	0.000	0.000	0.000	0.000
118	B	150	GLN	0	-0.014	-0.010	31.126	-0.040	-0.040	0.000	0.000	0.000	0.000
119	B	151	SER	0	-0.027	0.008	33.522	-0.051	-0.051	0.000	0.000	0.000	0.000
120	B	152	LEU	0	-0.026	-0.007	30.047	-0.050	-0.050	0.000	0.000	0.000	0.000
121	B	153	MET	0	-0.013	0.008	23.439	-0.197	-0.197	0.000	0.000	0.000	0.000
122	B	154	THR	0	0.047	0.026	28.787	0.065	0.065	0.000	0.000	0.000	0.000
123	B	155	ARG	1	0.973	0.956	27.677	9.296	9.296	0.000	0.000	0.000	0.000
124	B	156	ALA	0	0.001	0.005	26.713	-0.331	-0.331	0.000	0.000	0.000	0.000
125	B	157	ARG	1	0.935	0.951	26.168	8.742	8.742	0.000	0.000	0.000	0.000
126	B	158	ALA	0	0.055	0.031	23.324	-0.319	-0.319	0.000	0.000	0.000	0.000
127	B	159	LYS	1	0.988	0.988	21.803	10.390	10.390	0.000	0.000	0.000	0.000
128	B	160	VAL	0	-0.013	0.012	21.479	-0.417	-0.417	0.000	0.000	0.000	0.000
129	B	161	ILE	0	-0.006	-0.003	18.667	-0.409	-0.409	0.000	0.000	0.000	0.000
130	B	162	ILE	0	0.017	0.004	17.025	-0.461	-0.461	0.000	0.000	0.000	0.000
131	B	163	CYS	0	-0.005	-0.008	16.357	-0.714	-0.714	0.000	0.000	0.000	0.000
132	B	164	THR	0	-0.006	0.002	16.723	-0.357	-0.357	0.000	0.000	0.000	0.000
133	B	165	VAL	0	-0.011	0.003	12.354	-0.312	-0.312	0.000	0.000	0.000	0.000
134	B	166	TRP	0	0.018	-0.004	10.855	-1.178	-1.178	0.000	0.000	0.000	0.000
135	B	167	ALA	0	-0.043	-0.009	12.614	-0.902	-0.902	0.000	0.000	0.000	0.000
136	B	168	ILE	0	0.006	0.002	11.402	-0.359	-0.359	0.000	0.000	0.000	0.000
137	B	169	SER	0	0.046	0.019	8.490	-1.105	-1.105	0.000	0.000	0.000	0.000
138	B	170	ALA	0	0.009	0.018	8.733	-1.992	-1.992	0.000	0.000	0.000	0.000
139	B	171	LEU	0	-0.069	-0.023	10.924	-0.641	-0.641	0.000	0.000	0.000	0.000
140	B	172	VAL	0	0.004	-0.010	6.301	-0.230	-0.230	0.000	0.000	0.000	0.000
141	B	173	SER	0	-0.041	-0.040	6.061	-1.980	-1.980	0.000	0.000	0.000	0.000
142	B	174	PHE	0	0.031	0.002	7.179	-1.681	-1.681	0.000	0.000	0.000	0.000
143	B	175	LEU	0	0.005	0.009	10.294	0.000	0.000	0.000	0.000	0.000	0.000
144	B	176	PRO	0	-0.003	-0.005	7.320	0.493	0.493	0.000	0.000	0.000	0.000
145	B	177	ILE	0	0.007	-0.008	4.777	0.062	0.187	-0.001	-0.003	-0.121	0.000
146	B	178	MET	0	0.006	0.002	8.580	0.257	0.257	0.000	0.000	0.000	0.000
147	B	179	MET	0	-0.039	0.001	11.719	1.611	1.611	0.000	0.000	0.000	0.000
148	B	180	HIS	0	0.005	-0.002	11.262	1.328	1.328	0.000	0.000	0.000	0.000
149	B	181	TRP	0	0.001	0.009	9.575	-0.349	-0.349	0.000	0.000	0.000	0.000
150	B	182	TRP	0	-0.038	-0.020	6.536	-0.481	-0.481	0.000	0.000	0.000	0.000
151	B	183	ARG	1	0.867	0.947	8.269	20.871	20.871	0.000	0.000	0.000	0.000
152	B	184	ASP	-1	-0.868	-0.930	11.447	-18.163	-18.163	0.000	0.000	0.000	0.000
153	B	185	GLU	-1	-0.952	-0.991	13.248	-15.152	-15.152	0.000	0.000	0.000	0.000
154	B	186	ASP	-1	-0.913	-0.954	14.642	-16.668	-16.668	0.000	0.000	0.000	0.000
155	B	187	PRO	0	0.011	-0.004	16.065	-0.488	-0.488	0.000	0.000	0.000	0.000
156	B	188	GLN	0	0.023	-0.003	13.921	-0.036	-0.036	0.000	0.000	0.000	0.000
157	B	189	ALA	0	0.030	0.034	11.767	-0.892	-0.892	0.000	0.000	0.000	0.000
158	B	190	LEU	0	0.000	0.007	12.756	-0.595	-0.595	0.000	0.000	0.000	0.000
159	B	191	LYS	1	0.929	0.963	15.478	16.038	16.038	0.000	0.000	0.000	0.000
160	B	198	CYS	0	-0.003	0.015	9.627	-2.047	-2.047	0.000	0.000	0.000	0.000
161	B	193	TYR	0	-0.073	-0.056	9.269	-0.296	-0.296	0.000	0.000	0.000	0.000
162	B	194	GLN	0	-0.050	-0.033	13.072	0.916	0.916	0.000	0.000	0.000	0.000
163	B	195	ASP	-1	-0.891	-0.924	13.548	-17.398	-17.398	0.000	0.000	0.000	0.000
164	B	196	PRO	0	-0.050	-0.028	12.935	-1.307	-1.307	0.000	0.000	0.000	0.000
165	B	197	GLY	0	0.010	0.011	12.452	-0.534	-0.534	0.000	0.000	0.000	0.000
166	B	200	ASP	-1	-0.850	-0.923	4.472	-38.420	-38.264	-0.001	-0.011	-0.144	0.000
167	B	201	PHE	0	-0.056	-0.038	2.507	-2.584	0.815	2.845	-1.571	-4.673	0.002
168	B	202	VAL	0	0.037	0.013	4.124	-0.811	-0.636	0.000	-0.009	-0.166	0.000
169	B	203	THR	0	0.000	0.013	4.390	2.717	2.887	0.000	-0.015	-0.155	0.000
170	B	204	ASN	0	0.022	0.025	7.782	1.156	1.156	0.000	0.000	0.000	0.000
171	B	205	ARG	1	0.941	0.942	8.355	16.468	16.468	0.000	0.000	0.000	0.000
172	B	206	ALA	0	0.019	0.019	9.503	-0.267	-0.267	0.000	0.000	0.000	0.000
173	B	207	TYR	0	0.022	0.004	2.696	-4.385	-3.057	0.256	-0.532	-1.051	0.002
174	B	208	ALA	0	0.041	0.026	4.420	-2.445	-2.296	-0.001	-0.018	-0.131	0.000
175	B	209	ILE	0	0.000	-0.006	4.777	-1.857	-1.744	-0.001	-0.004	-0.110	0.000
176	B	210	ALA	0	0.014	0.003	6.920	0.019	0.019	0.000	0.000	0.000	0.000
177	B	211	SER	0	0.025	0.017	2.570	-12.560	-9.017	0.908	-1.945	-2.506	-0.021
178	B	212	SER	0	0.033	0.018	3.516	-2.352	-1.246	0.038	-0.365	-0.778	-0.002
179	B	213	ILE	0	-0.038	-0.025	4.112	2.125	2.211	0.001	-0.009	-0.078	0.000
180	B	214	ILE	0	-0.036	-0.021	6.744	1.476	1.476	0.000	0.000	0.000	0.000
181	B	215	SER	0	0.008	0.012	2.943	-0.866	0.126	0.270	-0.404	-0.858	0.003
182	B	216	PHE	0	-0.004	0.003	4.780	0.576	0.834	-0.001	-0.008	-0.249	0.000
183	B	217	TYR	0	-0.028	-0.022	6.320	2.148	2.148	0.000	0.000	0.000	0.000
184	B	218	ILE	0	0.010	0.014	9.397	1.395	1.395	0.000	0.000	0.000	0.000
185	B	219	PRO	0	0.048	0.013	8.776	1.342	1.342	0.000	0.000	0.000	0.000
186	B	220	LEU	0	0.057	0.030	10.537	1.001	1.001	0.000	0.000	0.000	0.000
187	B	221	LEU	0	-0.022	-0.012	12.177	1.112	1.112	0.000	0.000	0.000	0.000
188	B	222	ILE	0	-0.031	-0.015	14.338	0.947	0.947	0.000	0.000	0.000	0.000
189	B	223	MET	0	0.015	-0.010	14.304	0.661	0.661	0.000	0.000	0.000	0.000
190	B	224	ILE	0	-0.002	0.002	15.872	0.697	0.697	0.000	0.000	0.000	0.000
191	B	225	PHE	0	-0.020	-0.012	18.163	0.805	0.805	0.000	0.000	0.000	0.000
192	B	226	VAL	0	-0.001	-0.012	19.687	0.616	0.616	0.000	0.000	0.000	0.000
193	B	227	ALA	0	0.046	0.034	19.696	0.465	0.465	0.000	0.000	0.000	0.000
194	B	228	LEU	0	-0.032	-0.024	21.589	0.589	0.589	0.000	0.000	0.000	0.000
195	B	229	ARG	1	0.917	0.970	24.214	10.201	10.201	0.000	0.000	0.000	0.000
196	B	230	VAL	0	0.056	0.039	23.792	0.395	0.395	0.000	0.000	0.000	0.000
197	B	231	TYR	0	-0.040	-0.007	25.730	0.448	0.448	0.000	0.000	0.000	0.000
198	B	232	ARG	1	0.920	0.945	27.423	9.892	9.892	0.000	0.000	0.000	0.000
199	B	233	GLU	-1	-0.871	-0.932	29.550	-8.245	-8.245	0.000	0.000	0.000	0.000
200	B	234	ALA	0	-0.004	0.000	29.625	0.254	0.254	0.000	0.000	0.000	0.000
201	B	235	LYS	1	0.915	0.945	31.454	8.918	8.918	0.000	0.000	0.000	0.000
202	B	236	GLU	-1	-0.835	-0.913	33.393	-7.325	-7.325	0.000	0.000	0.000	0.000
203	B	237	GLN	0	-0.010	0.000	33.842	0.145	0.145	0.000	0.000	0.000	0.000
204	B	238	ILE	0	-0.043	-0.009	35.280	0.167	0.167	0.000	0.000	0.000	0.000
205	B	239	ARG	1	0.932	0.960	37.803	7.395	7.395	0.000	0.000	0.000	0.000
206	B	240	LYS	1	0.876	0.924	40.656	6.606	6.606	0.000	0.000	0.000	0.000
207	B	241	ILE	0	0.043	0.016	38.278	0.133	0.133	0.000	0.000	0.000	0.000
208	B	242	ASP	-1	-0.855	-0.905	42.229	-7.035	-7.035	0.000	0.000	0.000	0.000
209	B	243	ARG	1	0.942	0.986	44.391	6.323	6.323	0.000	0.000	0.000	0.000
210	B	272	ALA	0	0.102	0.040	47.068	-0.062	-0.062	0.000	0.000	0.000	0.000
211	B	273	SER	0	-0.029	-0.021	49.703	-0.056	-0.056	0.000	0.000	0.000	0.000
212	B	274	LYS	1	0.930	0.960	43.531	6.585	6.585	0.000	0.000	0.000	0.000
213	B	275	ARG	1	1.004	1.001	44.970	5.908	5.908	0.000	0.000	0.000	0.000
214	B	276	LYS	1	0.957	0.992	45.142	6.023	6.023	0.000	0.000	0.000	0.000
215	B	277	THR	0	0.052	0.008	43.253	-0.049	-0.049	0.000	0.000	0.000	0.000
216	B	278	SER	0	-0.036	-0.032	42.126	-0.100	-0.100	0.000	0.000	0.000	0.000
217	B	279	ARG	1	0.926	0.979	40.314	7.079	7.079	0.000	0.000	0.000	0.000
218	B	280	VAL	0	0.034	0.020	39.303	-0.192	-0.192	0.000	0.000	0.000	0.000
219	B	281	MET	0	-0.028	-0.031	37.902	-0.269	-0.269	0.000	0.000	0.000	0.000
220	B	282	LEU	0	0.069	0.042	35.301	-0.160	-0.160	0.000	0.000	0.000	0.000
221	B	283	MET	0	-0.010	0.003	34.622	-0.229	-0.229	0.000	0.000	0.000	0.000
222	B	284	ARG	1	0.923	0.963	33.575	7.723	7.723	0.000	0.000	0.000	0.000
223	B	285	GLU	-1	-0.903	-0.950	31.273	-8.707	-8.707	0.000	0.000	0.000	0.000
224	B	286	HIS	0	0.022	0.011	29.663	-0.427	-0.427	0.000	0.000	0.000	0.000
225	B	287	LYS	1	0.892	0.954	29.299	8.946	8.946	0.000	0.000	0.000	0.000
226	B	288	ALA	0	0.004	-0.008	27.165	-0.357	-0.357	0.000	0.000	0.000	0.000
227	B	289	LEU	0	0.072	0.031	25.206	-0.450	-0.450	0.000	0.000	0.000	0.000
228	B	290	LYS	1	0.968	0.996	24.196	9.812	9.812	0.000	0.000	0.000	0.000
229	B	291	THR	0	-0.018	-0.001	22.781	-0.233	-0.233	0.000	0.000	0.000	0.000
230	B	292	LEU	0	0.033	0.029	20.433	-0.451	-0.451	0.000	0.000	0.000	0.000
231	B	293	GLY	0	0.032	0.015	19.511	-0.499	-0.499	0.000	0.000	0.000	0.000
232	B	294	ILE	0	-0.055	-0.039	19.678	-0.280	-0.280	0.000	0.000	0.000	0.000
233	B	295	ILE	0	-0.021	0.002	16.107	-0.441	-0.441	0.000	0.000	0.000	0.000
234	B	296	MET	0	0.006	0.006	14.999	-0.618	-0.618	0.000	0.000	0.000	0.000
235	B	297	GLY	0	0.000	0.007	14.850	-0.756	-0.756	0.000	0.000	0.000	0.000
236	B	298	VAL	0	0.004	-0.005	14.847	-0.183	-0.183	0.000	0.000	0.000	0.000
237	B	299	PHE	0	0.063	0.039	7.141	-0.596	-0.596	0.000	0.000	0.000	0.000
238	B	300	THR	0	-0.022	-0.029	11.026	-1.355	-1.355	0.000	0.000	0.000	0.000
239	B	301	LEU	0	-0.039	-0.020	12.542	-0.681	-0.681	0.000	0.000	0.000	0.000
240	B	302	CYS	0	-0.059	-0.022	10.158	-0.096	-0.096	0.000	0.000	0.000	0.000
241	B	303	TRP	0	0.059	0.036	3.038	-3.780	-1.738	0.195	-0.662	-1.575	0.005
242	B	304	LEU	0	-0.043	-0.015	8.231	-1.167	-1.167	0.000	0.000	0.000	0.000
243	B	305	PRO	0	0.003	0.009	10.167	-0.170	-0.170	0.000	0.000	0.000	0.000
244	B	306	PHE	0	0.044	0.029	2.303	-3.674	-2.356	6.487	-1.693	-6.112	-0.008
245	B	307	PHE	0	0.054	0.014	2.498	-4.818	-2.069	2.612	-1.022	-4.340	0.009
246	B	308	LEU	0	-0.033	-0.012	6.373	1.210	1.210	0.000	0.000	0.000	0.000
247	B	309	VAL	0	0.007	0.007	8.348	1.069	1.069	0.000	0.000	0.000	0.000
248	B	310	ASN	0	-0.055	-0.038	2.543	-2.481	-1.597	0.423	-0.336	-0.972	-0.004
249	B	311	ILE	0	-0.012	-0.001	6.182	1.210	1.210	0.000	0.000	0.000	0.000
250	B	312	VAL	0	0.024	0.012	8.502	1.269	1.269	0.000	0.000	0.000	0.000
251	B	313	ASN	0	0.073	0.032	8.270	2.934	2.934	0.000	0.000	0.000	0.000
252	B	314	VAL	0	-0.097	-0.033	8.362	0.895	0.895	0.000	0.000	0.000	0.000
253	B	315	PHE	0	-0.057	-0.050	11.032	1.170	1.170	0.000	0.000	0.000	0.000
254	B	316	ASN	0	-0.040	-0.030	13.820	0.968	0.968	0.000	0.000	0.000	0.000
255	B	317	ARG	1	0.917	0.964	11.926	20.057	20.057	0.000	0.000	0.000	0.000
256	B	318	ASP	-1	-0.836	-0.886	13.939	-16.349	-16.349	0.000	0.000	0.000	0.000
257	B	319	LEU	0	-0.098	-0.051	15.827	-0.235	-0.235	0.000	0.000	0.000	0.000
258	B	320	VAL	0	-0.038	-0.022	10.896	0.220	0.220	0.000	0.000	0.000	0.000
259	B	321	PRO	0	0.023	0.010	12.818	-0.494	-0.494	0.000	0.000	0.000	0.000
260	B	322	ASP	-1	-0.862	-0.934	9.274	-27.536	-27.536	0.000	0.000	0.000	0.000
261	B	323	TRP	0	0.071	0.019	8.907	-2.669	-2.669	0.000	0.000	0.000	0.000
262	B	324	LEU	0	-0.024	0.003	10.110	-1.472	-1.472	0.000	0.000	0.000	0.000
263	B	325	PHE	0	0.043	0.020	3.221	-1.117	-0.689	0.017	-0.054	-0.392	0.000
264	B	326	VAL	0	0.054	0.019	5.088	-4.529	-4.529	0.000	0.000	0.000	0.000
265	B	327	ALA	0	-0.024	-0.013	6.551	-1.761	-1.761	0.000	0.000	0.000	0.000
266	B	328	PHE	0	0.013	-0.011	7.890	0.235	0.235	0.000	0.000	0.000	0.000
267	B	329	ASN	0	0.036	0.028	1.725	-34.648	-38.130	17.770	-7.372	-6.917	-0.049
268	B	330	TRP	0	-0.005	0.021	5.227	-0.125	0.030	-0.001	-0.003	-0.152	0.000
269	B	331	LEU	0	-0.062	-0.014	7.770	2.673	2.673	0.000	0.000	0.000	0.000
270	B	332	GLY	0	0.046	0.010	5.912	1.950	1.950	0.000	0.000	0.000	0.000
271	B	333	TYR	0	-0.061	-0.064	2.316	4.578	7.763	1.116	-1.608	-2.693	-0.009
272	B	334	ALA	0	0.000	0.007	7.309	2.671	2.671	0.000	0.000	0.000	0.000
273	B	335	ASN	0	0.029	-0.018	9.735	3.477	3.477	0.000	0.000	0.000	0.000
274	B	336	SER	0	0.002	0.015	9.598	0.836	0.836	0.000	0.000	0.000	0.000
275	B	337	ALA	0	-0.005	-0.001	11.762	1.463	1.463	0.000	0.000	0.000	0.000
276	B	338	MET	0	-0.045	-0.015	13.237	1.753	1.753	0.000	0.000	0.000	0.000
277	B	339	ASN	0	0.068	0.024	14.507	1.357	1.357	0.000	0.000	0.000	0.000
278	B	340	PRO	0	0.011	0.013	17.084	1.041	1.041	0.000	0.000	0.000	0.000
279	B	341	ILE	0	0.045	0.032	19.142	0.871	0.871	0.000	0.000	0.000	0.000
280	B	342	ILE	0	0.029	0.017	18.169	0.933	0.933	0.000	0.000	0.000	0.000
281	B	343	TYR	0	-0.015	-0.012	18.449	0.654	0.654	0.000	0.000	0.000	0.000
282	B	344	CYS	0	-0.006	0.005	23.475	0.722	0.722	0.000	0.000	0.000	0.000
283	B	345	ARG	1	0.846	0.911	24.759	11.426	11.426	0.000	0.000	0.000	0.000
284	B	346	SER	0	-0.052	-0.023	27.399	0.582	0.582	0.000	0.000	0.000	0.000
285	B	347	PRO	0	-0.038	-0.043	29.026	-0.012	-0.012	0.000	0.000	0.000	0.000
286	B	348	ASP	-1	-0.871	-0.936	30.616	-8.864	-8.864	0.000	0.000	0.000	0.000
287	B	349	PHE	0	0.056	0.034	24.054	0.151	0.151	0.000	0.000	0.000	0.000
288	B	350	ARG	1	0.939	0.971	28.409	9.600	9.600	0.000	0.000	0.000	0.000
289	B	351	LYS	1	0.920	0.951	30.158	8.373	8.373	0.000	0.000	0.000	0.000
290	B	352	ALA	0	-0.008	0.006	29.390	0.165	0.165	0.000	0.000	0.000	0.000
291	B	353	PHE	0	0.042	0.009	23.660	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	354	LYS	1	0.939	0.973	29.022	9.155	9.155	0.000	0.000	0.000	0.000
293	B	355	ARG	1	0.932	0.964	31.637	9.205	9.205	0.000	0.000	0.000	0.000
294	B	356	LEU	0	-0.056	-0.023	27.570	0.114	0.114	0.000	0.000	0.000	0.000
295	B	357	LEU	0	-0.058	-0.031	27.152	-0.036	-0.036	0.000	0.000	0.000	0.000
296	B	358	ALA	-1	-0.915	-0.918	30.863	-8.732	-8.732	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #297(B:601:68H)