FMO DATABASE

FMODB ID: XMRVZ

Calculation Name: 2Y02-B-Xray44

Preferred Name:

Target Type:

Ligand Name: cholesterol hemisuccinate

ligand 3-letter code: Y01

PDB ID: 2Y02

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	WHJ=1
Software	ABINIT-MP 7.2

Total energy (hartree)

FMO2-HF: Electronic energy	-4297852.814255
FMO2-HF: Nuclear repulsion	4176961.187797
FMO2-HF: Total energy	-120891.626458
FMO2-MP2: Total energy	-121237.468911

3D Structure

Snapshot

Ligand structure

WHJ

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-258.650	-235.522	107.906	-49.795	-81.240	0.234

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-258.65	-235.522	107.906	-49.795	-81.24	-0.234

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.765 / q_NPA : 0.827

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	0.006	-0.003	21.437	0.020	0.020	0.000	0.000	0.000	0.000
2	B	34	GLU	-1	-0.856	-0.953	20.569	-11.584	-11.584	0.000	0.000	0.000	0.000
3	B	35	LEU	0	-0.020	-0.004	21.994	-0.218	-0.218	0.000	0.000	0.000	0.000
4	B	36	LEU	0	0.002	-0.003	19.235	-0.189	-0.189	0.000	0.000	0.000	0.000
5	B	37	SER	0	0.018	0.011	17.172	-0.336	-0.336	0.000	0.000	0.000	0.000
6	B	38	GLN	0	0.059	0.024	17.746	-0.427	-0.427	0.000	0.000	0.000	0.000
7	B	39	GLN	0	-0.041	-0.009	20.433	-0.203	-0.203	0.000	0.000	0.000	0.000
8	B	40	TRP	0	-0.038	-0.020	10.223	0.010	0.010	0.000	0.000	0.000	0.000
9	B	41	GLU	-1	-0.887	-0.946	15.006	-16.788	-16.788	0.000	0.000	0.000	0.000
10	B	42	ALA	0	-0.014	0.011	16.624	-0.587	-0.587	0.000	0.000	0.000	0.000
11	B	43	GLY	0	-0.003	-0.008	19.353	-0.075	-0.075	0.000	0.000	0.000	0.000
12	B	44	MET	0	0.018	0.018	12.511	-0.525	-0.525	0.000	0.000	0.000	0.000
13	B	45	SER	0	-0.011	-0.023	15.582	-1.134	-1.134	0.000	0.000	0.000	0.000
14	B	46	LEU	0	-0.046	-0.008	16.860	-0.211	-0.211	0.000	0.000	0.000	0.000
15	B	47	LEU	0	0.007	0.005	14.974	0.040	0.040	0.000	0.000	0.000	0.000
16	B	48	MET	0	-0.011	-0.010	10.109	-0.601	-0.601	0.000	0.000	0.000	0.000
17	B	49	ALA	0	0.023	0.010	14.290	-0.589	-0.589	0.000	0.000	0.000	0.000
18	B	50	LEU	0	-0.023	-0.001	17.044	0.385	0.385	0.000	0.000	0.000	0.000
19	B	51	VAL	0	-0.002	-0.009	12.273	0.291	0.291	0.000	0.000	0.000	0.000
20	B	52	VAL	0	0.030	0.021	13.086	-0.099	-0.099	0.000	0.000	0.000	0.000
21	B	53	LEU	0	0.009	0.005	15.333	0.355	0.355	0.000	0.000	0.000	0.000
22	B	54	LEU	0	-0.040	-0.014	17.502	0.644	0.644	0.000	0.000	0.000	0.000
23	B	55	ILE	0	-0.036	-0.010	11.631	0.574	0.574	0.000	0.000	0.000	0.000
24	B	56	VAL	0	0.023	0.011	15.772	0.427	0.427	0.000	0.000	0.000	0.000
25	B	57	ALA	0	0.005	0.005	17.800	0.691	0.691	0.000	0.000	0.000	0.000
26	B	58	GLY	0	0.019	0.004	19.712	0.597	0.597	0.000	0.000	0.000	0.000
27	B	59	ASN	0	-0.006	-0.039	15.050	1.034	1.034	0.000	0.000	0.000	0.000
28	B	60	VAL	0	0.036	0.032	18.804	0.446	0.446	0.000	0.000	0.000	0.000
29	B	61	LEU	0	-0.017	0.001	21.493	0.734	0.734	0.000	0.000	0.000	0.000
30	B	62	VAL	0	-0.037	-0.015	20.359	0.665	0.665	0.000	0.000	0.000	0.000
31	B	63	ILE	0	0.023	0.010	18.644	0.611	0.611	0.000	0.000	0.000	0.000
32	B	64	ALA	0	0.039	0.019	22.965	0.545	0.545	0.000	0.000	0.000	0.000
33	B	65	ALA	0	-0.028	-0.018	25.952	0.584	0.584	0.000	0.000	0.000	0.000
34	B	66	ILE	0	-0.039	-0.026	23.137	0.574	0.574	0.000	0.000	0.000	0.000
35	B	67	GLY	0	-0.005	0.000	26.805	0.361	0.361	0.000	0.000	0.000	0.000
36	B	68	SER	0	-0.037	-0.018	28.222	0.465	0.465	0.000	0.000	0.000	0.000
37	B	69	THR	0	-0.042	-0.013	30.758	0.513	0.513	0.000	0.000	0.000	0.000
38	B	70	GLN	0	0.066	0.019	31.713	0.004	0.004	0.000	0.000	0.000	0.000
39	B	71	ARG	1	0.804	0.891	33.402	8.672	8.672	0.000	0.000	0.000	0.000
40	B	72	LEU	0	-0.015	-0.004	27.914	-0.011	-0.011	0.000	0.000	0.000	0.000
41	B	73	GLN	0	0.023	0.045	28.289	-0.141	-0.141	0.000	0.000	0.000	0.000
42	B	74	THR	0	0.000	-0.008	27.380	0.152	0.152	0.000	0.000	0.000	0.000
43	B	75	LEU	0	0.012	-0.006	26.157	-0.269	-0.269	0.000	0.000	0.000	0.000
44	B	76	THR	0	0.012	0.005	23.044	-0.225	-0.225	0.000	0.000	0.000	0.000
45	B	77	ASN	0	-0.003	-0.035	22.299	-0.843	-0.843	0.000	0.000	0.000	0.000
46	B	78	LEU	0	-0.015	0.007	22.719	-0.274	-0.274	0.000	0.000	0.000	0.000
47	B	79	PHE	0	0.019	0.009	18.477	-0.497	-0.497	0.000	0.000	0.000	0.000
48	B	80	ILE	0	-0.036	-0.005	17.798	-0.737	-0.737	0.000	0.000	0.000	0.000
49	B	81	THR	0	0.000	-0.005	18.546	-0.465	-0.465	0.000	0.000	0.000	0.000
50	B	82	SER	0	0.016	0.011	15.274	-0.595	-0.595	0.000	0.000	0.000	0.000
51	B	83	LEU	0	0.019	0.003	12.598	-0.718	-0.718	0.000	0.000	0.000	0.000
52	B	84	ALA	0	0.049	0.027	13.949	-1.025	-1.025	0.000	0.000	0.000	0.000
53	B	85	CYS	0	-0.068	-0.029	15.601	-0.093	-0.093	0.000	0.000	0.000	0.000
54	B	86	ALA	0	0.025	0.015	10.213	-0.735	-0.735	0.000	0.000	0.000	0.000
55	B	87	ASP	-1	-0.863	-0.914	10.694	-25.260	-25.260	0.000	0.000	0.000	0.000
56	B	88	LEU	0	-0.047	-0.027	12.148	-0.645	-0.645	0.000	0.000	0.000	0.000
57	B	89	VAL	0	0.001	-0.007	10.109	0.048	0.048	0.000	0.000	0.000	0.000
58	B	90	VAL	0	0.049	0.018	7.058	-1.648	-1.648	0.000	0.000	0.000	0.000
59	B	91	GLY	0	-0.017	-0.011	9.544	-0.742	-0.742	0.000	0.000	0.000	0.000
60	B	92	LEU	0	-0.020	-0.026	12.835	0.584	0.584	0.000	0.000	0.000	0.000
61	B	93	LEU	0	-0.008	-0.004	10.393	0.675	0.675	0.000	0.000	0.000	0.000
62	B	94	VAL	0	-0.002	0.018	5.251	-0.304	-0.304	0.000	0.000	0.000	0.000
63	B	95	VAL	0	0.050	0.020	6.747	-2.315	-2.315	0.000	0.000	0.000	0.000
64	B	96	PRO	0	-0.012	0.001	8.734	0.154	0.154	0.000	0.000	0.000	0.000
65	B	97	PHE	0	0.002	0.000	7.349	1.302	1.302	0.000	0.000	0.000	0.000
66	B	98	GLY	0	0.045	0.034	5.517	-0.580	-0.580	0.000	0.000	0.000	0.000
67	B	99	ALA	0	0.002	-0.019	6.129	1.377	1.377	0.000	0.000	0.000	0.000
68	B	100	THR	0	-0.082	-0.030	9.190	1.409	1.409	0.000	0.000	0.000	0.000
69	B	101	LEU	0	0.027	0.029	3.159	0.655	1.323	0.057	-0.145	-0.579	0.000
70	B	102	VAL	0	-0.023	-0.009	6.554	0.838	0.838	0.000	0.000	0.000	0.000
71	B	103	VAL	0	-0.046	-0.036	8.167	1.735	1.735	0.000	0.000	0.000	0.000
72	B	104	ARG	1	0.952	0.965	11.054	18.332	18.332	0.000	0.000	0.000	0.000
73	B	105	GLY	0	0.007	0.021	8.314	1.054	1.054	0.000	0.000	0.000	0.000
74	B	106	THR	0	-0.008	0.004	7.603	-0.084	-0.084	0.000	0.000	0.000	0.000
75	B	107	TRP	0	-0.046	-0.034	6.018	-1.402	-1.402	0.000	0.000	0.000	0.000
76	B	108	LEU	0	0.007	-0.006	8.596	1.795	1.795	0.000	0.000	0.000	0.000
77	B	109	TRP	0	-0.026	-0.022	9.488	2.323	2.323	0.000	0.000	0.000	0.000
78	B	110	GLY	0	0.041	0.030	12.107	0.675	0.675	0.000	0.000	0.000	0.000
79	B	111	SER	0	0.077	0.011	11.050	-1.882	-1.882	0.000	0.000	0.000	0.000
80	B	112	PHE	0	0.029	0.029	10.782	-1.518	-1.518	0.000	0.000	0.000	0.000
81	B	113	LEU	0	0.022	0.003	10.939	-1.381	-1.381	0.000	0.000	0.000	0.000
82	B	199	CYS	0	-0.043	0.009	4.651	-3.128	-2.791	-0.001	-0.048	-0.288	0.000
83	B	115	GLU	-1	-0.843	-0.931	6.116	-27.904	-27.904	0.000	0.000	0.000	0.000
84	B	116	LEU	0	-0.016	-0.019	7.664	-2.100	-2.100	0.000	0.000	0.000	0.000
85	B	117	TRP	0	-0.049	-0.025	2.260	-7.440	-5.204	3.092	-1.347	-3.981	-0.011
86	B	118	THR	0	0.031	0.001	2.362	-9.439	-8.352	0.862	-0.421	-1.527	-0.001
87	B	119	SER	0	0.002	-0.003	3.821	-4.279	-4.072	0.000	0.046	-0.252	0.000
88	B	120	LEU	0	-0.029	-0.012	7.018	0.115	0.115	0.000	0.000	0.000	0.000
89	B	121	ASP	-1	-0.772	-0.800	1.615	-145.161	-158.356	40.838	-16.181	-11.462	-0.157
90	B	122	VAL	0	0.034	0.004	2.396	-3.265	-0.201	5.460	-2.391	-6.134	0.008
91	B	123	LEU	0	-0.015	0.015	3.382	3.598	3.410	0.016	0.829	-0.657	-0.001
92	B	124	CYS	0	-0.029	-0.015	6.123	4.549	4.549	0.000	0.000	0.000	0.000
93	B	125	VAL	0	-0.010	0.010	2.351	4.039	4.035	3.054	-0.781	-2.269	0.003
94	B	126	THR	0	0.018	-0.011	3.670	2.868	3.162	0.001	-0.055	-0.240	0.000
95	B	127	ALA	0	0.061	0.032	5.578	3.497	3.497	0.000	0.000	0.000	0.000
96	B	128	SER	0	-0.058	-0.017	8.141	3.357	3.357	0.000	0.000	0.000	0.000
97	B	129	ILE	0	-0.009	-0.006	7.098	2.757	2.757	0.000	0.000	0.000	0.000
98	B	130	GLU	-1	-0.839	-0.930	9.052	-18.894	-18.894	0.000	0.000	0.000	0.000
99	B	131	THR	0	-0.052	-0.049	11.408	2.221	2.221	0.000	0.000	0.000	0.000
100	B	132	LEU	0	-0.039	-0.023	11.921	1.640	1.640	0.000	0.000	0.000	0.000
101	B	133	CYS	0	-0.010	0.016	12.994	1.378	1.378	0.000	0.000	0.000	0.000
102	B	134	VAL	0	0.019	0.024	15.492	1.147	1.147	0.000	0.000	0.000	0.000
103	B	135	ILE	0	-0.029	-0.009	16.809	0.994	0.994	0.000	0.000	0.000	0.000
104	B	136	ALA	0	0.004	-0.005	18.463	0.788	0.788	0.000	0.000	0.000	0.000
105	B	137	ILE	0	0.014	-0.007	18.295	0.778	0.778	0.000	0.000	0.000	0.000
106	B	138	ASP	-1	-0.767	-0.869	21.488	-10.543	-10.543	0.000	0.000	0.000	0.000
107	B	139	ARG	1	0.827	0.905	23.243	11.293	11.293	0.000	0.000	0.000	0.000
108	B	140	TYR	0	0.052	0.027	24.192	0.435	0.435	0.000	0.000	0.000	0.000
109	B	141	LEU	0	0.018	0.009	25.643	0.464	0.464	0.000	0.000	0.000	0.000
110	B	142	ALA	0	-0.051	-0.029	27.543	0.366	0.366	0.000	0.000	0.000	0.000
111	B	143	ILE	0	-0.061	-0.020	28.994	0.295	0.295	0.000	0.000	0.000	0.000
112	B	144	THR	0	-0.022	-0.010	29.186	0.291	0.291	0.000	0.000	0.000	0.000
113	B	145	SER	0	-0.021	-0.009	31.497	0.346	0.346	0.000	0.000	0.000	0.000
114	B	146	PRO	0	0.044	0.022	32.880	-0.096	-0.096	0.000	0.000	0.000	0.000
115	B	147	PHE	0	0.027	0.002	34.217	-0.065	-0.065	0.000	0.000	0.000	0.000
116	B	148	ARG	1	0.989	1.000	32.445	7.905	7.905	0.000	0.000	0.000	0.000
117	B	149	TYR	0	-0.068	-0.057	26.444	0.050	0.050	0.000	0.000	0.000	0.000
118	B	150	GLN	0	-0.010	-0.014	31.366	-0.015	-0.015	0.000	0.000	0.000	0.000
119	B	151	SER	0	-0.035	0.015	33.748	0.017	0.017	0.000	0.000	0.000	0.000
120	B	152	LEU	0	-0.020	-0.014	29.533	-0.067	-0.067	0.000	0.000	0.000	0.000
121	B	153	MET	0	-0.009	0.010	23.512	-0.213	-0.213	0.000	0.000	0.000	0.000
122	B	154	THR	0	0.052	0.032	28.831	0.063	0.063	0.000	0.000	0.000	0.000
123	B	155	ARG	1	0.987	0.966	27.810	9.604	9.604	0.000	0.000	0.000	0.000
124	B	156	ALA	0	0.006	0.006	26.783	-0.373	-0.373	0.000	0.000	0.000	0.000
125	B	157	ARG	1	0.932	0.951	26.092	8.951	8.951	0.000	0.000	0.000	0.000
126	B	158	ALA	0	0.056	0.035	23.427	-0.373	-0.373	0.000	0.000	0.000	0.000
127	B	159	LYS	1	0.960	0.974	21.972	10.479	10.479	0.000	0.000	0.000	0.000
128	B	160	VAL	0	0.006	0.017	21.606	-0.456	-0.456	0.000	0.000	0.000	0.000
129	B	161	ILE	0	0.011	-0.001	18.884	-0.412	-0.412	0.000	0.000	0.000	0.000
130	B	162	ILE	0	-0.001	0.001	17.184	-0.533	-0.533	0.000	0.000	0.000	0.000
131	B	163	CYS	0	-0.012	-0.016	16.427	-0.839	-0.839	0.000	0.000	0.000	0.000
132	B	164	THR	0	-0.022	-0.005	16.837	-0.303	-0.303	0.000	0.000	0.000	0.000
133	B	165	VAL	0	0.012	0.010	12.212	-0.290	-0.290	0.000	0.000	0.000	0.000
134	B	166	TRP	0	-0.001	-0.009	11.209	-1.436	-1.436	0.000	0.000	0.000	0.000
135	B	167	ALA	0	-0.035	-0.002	12.552	-0.965	-0.965	0.000	0.000	0.000	0.000
136	B	168	ILE	0	0.010	0.001	10.505	-0.229	-0.229	0.000	0.000	0.000	0.000
137	B	169	SER	0	0.052	0.019	8.188	-1.262	-1.262	0.000	0.000	0.000	0.000
138	B	170	ALA	0	-0.005	0.013	8.521	-2.121	-2.121	0.000	0.000	0.000	0.000
139	B	171	LEU	0	-0.078	-0.026	10.646	-0.609	-0.609	0.000	0.000	0.000	0.000
140	B	172	VAL	0	0.003	-0.012	5.434	0.014	0.014	0.000	0.000	0.000	0.000
141	B	173	SER	0	-0.044	-0.039	5.915	-1.036	-1.036	0.000	0.000	0.000	0.000
142	B	174	PHE	0	0.036	0.008	7.215	-0.979	-0.979	0.000	0.000	0.000	0.000
143	B	175	LEU	0	0.000	0.011	10.679	0.135	0.135	0.000	0.000	0.000	0.000
144	B	176	PRO	0	0.014	0.007	8.106	0.693	0.693	0.000	0.000	0.000	0.000
145	B	177	ILE	0	0.009	-0.003	5.504	0.113	0.113	0.000	0.000	0.000	0.000
146	B	178	MET	0	-0.001	-0.008	9.351	0.336	0.336	0.000	0.000	0.000	0.000
147	B	179	MET	0	-0.049	-0.017	12.371	1.295	1.295	0.000	0.000	0.000	0.000
148	B	180	HIS	0	-0.045	-0.026	11.546	1.427	1.427	0.000	0.000	0.000	0.000
149	B	181	TRP	0	0.006	0.004	10.257	0.207	0.207	0.000	0.000	0.000	0.000
150	B	182	TRP	0	-0.015	-0.006	6.625	0.300	0.300	0.000	0.000	0.000	0.000
151	B	183	ARG	1	0.918	0.985	8.086	20.636	20.636	0.000	0.000	0.000	0.000
152	B	184	ASP	-1	-0.839	-0.919	10.390	-15.821	-15.821	0.000	0.000	0.000	0.000
153	B	185	GLU	-1	-0.944	-0.994	12.034	-13.803	-13.803	0.000	0.000	0.000	0.000
154	B	186	ASP	-1	-0.928	-0.960	12.814	-15.556	-15.556	0.000	0.000	0.000	0.000
155	B	187	PRO	0	0.012	0.000	14.111	-0.527	-0.527	0.000	0.000	0.000	0.000
156	B	188	GLN	0	0.004	-0.008	9.726	-0.380	-0.380	0.000	0.000	0.000	0.000
157	B	189	ALA	0	0.009	0.018	9.713	-1.121	-1.121	0.000	0.000	0.000	0.000
158	B	190	LEU	0	-0.004	-0.007	10.789	-0.792	-0.792	0.000	0.000	0.000	0.000
159	B	191	LYS	1	0.955	0.978	10.829	16.057	16.057	0.000	0.000	0.000	0.000
160	B	198	CYS	0	-0.025	0.021	6.199	-2.878	-2.878	0.000	0.000	0.000	0.000
161	B	193	TYR	0	-0.032	-0.020	8.822	-0.045	-0.045	0.000	0.000	0.000	0.000
162	B	194	GLN	0	-0.069	-0.036	11.523	0.882	0.882	0.000	0.000	0.000	0.000
163	B	195	ASP	-1	-0.880	-0.930	10.165	-18.471	-18.471	0.000	0.000	0.000	0.000
164	B	196	PRO	0	-0.040	-0.020	10.502	-1.452	-1.452	0.000	0.000	0.000	0.000
165	B	197	GLY	0	-0.011	0.008	10.005	-0.983	-0.983	0.000	0.000	0.000	0.000
166	B	200	ASP	-1	-0.822	-0.940	2.097	-55.936	-51.355	6.270	-4.726	-6.125	-0.040
167	B	201	PHE	0	-0.060	-0.033	2.633	-6.252	-0.441	2.869	-1.177	-7.503	0.007
168	B	202	VAL	0	0.036	0.012	4.714	-1.349	-0.826	0.001	-0.031	-0.493	0.000
169	B	203	THR	0	-0.018	-0.010	3.905	1.756	2.183	0.008	-0.090	-0.345	0.000
170	B	204	ASN	0	-0.036	-0.009	6.529	1.775	1.775	0.000	0.000	0.000	0.000
171	B	205	ARG	1	0.958	0.950	6.474	15.458	15.458	0.000	0.000	0.000	0.000
172	B	206	ALA	0	0.013	0.017	7.328	0.485	0.485	0.000	0.000	0.000	0.000
173	B	207	TYR	0	0.048	0.014	3.312	-1.262	0.404	0.167	-0.484	-1.349	0.003
174	B	208	ALA	0	0.043	0.046	2.452	-2.605	-1.079	1.331	-1.116	-1.742	0.011
175	B	209	ILE	0	0.012	-0.001	3.501	-1.226	-1.385	0.010	0.435	-0.287	0.001
176	B	210	ALA	0	0.005	0.003	6.443	-0.981	-0.981	0.000	0.000	0.000	0.000
177	B	211	SER	0	0.030	0.020	2.041	-10.864	-10.021	4.710	-2.341	-3.212	-0.014
178	B	212	SER	0	0.034	0.028	3.507	-8.250	-6.542	0.046	-0.665	-1.089	0.000
179	B	213	ILE	0	-0.020	-0.017	4.492	-1.277	-1.081	-0.001	-0.017	-0.177	0.000
180	B	214	ILE	0	-0.039	-0.024	6.584	0.126	0.126	0.000	0.000	0.000	0.000
181	B	215	SER	0	-0.030	-0.004	1.923	-12.764	-13.420	6.740	-3.151	-2.934	-0.033
182	B	216	PHE	0	0.027	0.013	4.242	0.504	0.774	-0.001	-0.020	-0.250	0.000
183	B	217	TYR	0	-0.021	-0.042	5.837	2.335	2.335	0.000	0.000	0.000	0.000
184	B	218	ILE	0	0.001	0.004	8.910	1.393	1.393	0.000	0.000	0.000	0.000
185	B	219	PRO	0	0.042	0.012	7.992	1.470	1.470	0.000	0.000	0.000	0.000
186	B	220	LEU	0	0.028	0.022	10.123	1.149	1.149	0.000	0.000	0.000	0.000
187	B	221	LEU	0	-0.014	-0.011	11.800	1.167	1.167	0.000	0.000	0.000	0.000
188	B	222	ILE	0	-0.004	0.006	13.517	0.951	0.951	0.000	0.000	0.000	0.000
189	B	223	MET	0	0.014	-0.005	14.196	0.664	0.664	0.000	0.000	0.000	0.000
190	B	224	ILE	0	0.005	0.011	15.556	0.821	0.821	0.000	0.000	0.000	0.000
191	B	225	PHE	0	-0.022	-0.013	17.810	0.891	0.891	0.000	0.000	0.000	0.000
192	B	226	VAL	0	-0.006	-0.012	19.235	0.663	0.663	0.000	0.000	0.000	0.000
193	B	227	ALA	0	0.034	0.013	19.808	0.524	0.524	0.000	0.000	0.000	0.000
194	B	228	LEU	0	-0.025	-0.015	21.532	0.563	0.563	0.000	0.000	0.000	0.000
195	B	229	ARG	1	0.908	0.962	23.764	10.130	10.130	0.000	0.000	0.000	0.000
196	B	230	VAL	0	0.049	0.023	23.664	0.411	0.411	0.000	0.000	0.000	0.000
197	B	231	TYR	0	-0.029	0.001	25.734	0.440	0.440	0.000	0.000	0.000	0.000
198	B	232	ARG	1	0.936	0.954	26.829	9.956	9.956	0.000	0.000	0.000	0.000
199	B	233	GLU	-1	-0.883	-0.930	29.451	-8.354	-8.354	0.000	0.000	0.000	0.000
200	B	234	ALA	0	-0.014	-0.003	29.893	0.268	0.268	0.000	0.000	0.000	0.000
201	B	235	LYS	1	0.948	0.951	31.713	8.612	8.612	0.000	0.000	0.000	0.000
202	B	236	GLU	-1	-0.871	-0.935	33.693	-7.384	-7.384	0.000	0.000	0.000	0.000
203	B	237	GLN	0	-0.007	-0.002	33.791	0.172	0.172	0.000	0.000	0.000	0.000
204	B	238	ILE	0	-0.041	-0.009	35.623	0.159	0.159	0.000	0.000	0.000	0.000
205	B	239	ARG	1	0.977	0.994	38.113	7.471	7.471	0.000	0.000	0.000	0.000
206	B	240	LYS	1	0.879	0.928	40.946	6.583	6.583	0.000	0.000	0.000	0.000
207	B	241	ILE	0	0.024	0.020	38.441	0.146	0.146	0.000	0.000	0.000	0.000
208	B	242	ASP	-1	-0.802	-0.878	42.355	-7.128	-7.128	0.000	0.000	0.000	0.000
209	B	243	ARG	1	0.949	0.987	44.764	6.361	6.361	0.000	0.000	0.000	0.000
210	B	272	ALA	0	0.095	0.045	47.580	-0.062	-0.062	0.000	0.000	0.000	0.000
211	B	273	SER	0	0.005	-0.008	49.899	-0.068	-0.068	0.000	0.000	0.000	0.000
212	B	274	LYS	1	0.925	0.960	43.882	6.672	6.672	0.000	0.000	0.000	0.000
213	B	275	ARG	1	0.965	0.962	45.173	5.981	5.981	0.000	0.000	0.000	0.000
214	B	276	LYS	1	0.977	1.005	45.336	6.074	6.074	0.000	0.000	0.000	0.000
215	B	277	THR	0	0.052	0.013	43.559	-0.044	-0.044	0.000	0.000	0.000	0.000
216	B	278	SER	0	-0.012	-0.014	42.343	-0.115	-0.115	0.000	0.000	0.000	0.000
217	B	279	ARG	1	0.869	0.929	40.632	7.073	7.073	0.000	0.000	0.000	0.000
218	B	280	VAL	0	0.020	0.018	39.584	-0.213	-0.213	0.000	0.000	0.000	0.000
219	B	281	MET	0	-0.020	-0.027	38.074	-0.293	-0.293	0.000	0.000	0.000	0.000
220	B	282	LEU	0	0.073	0.047	35.740	-0.183	-0.183	0.000	0.000	0.000	0.000
221	B	283	MET	0	-0.008	-0.005	34.860	-0.263	-0.263	0.000	0.000	0.000	0.000
222	B	284	ARG	1	0.919	0.957	34.006	7.883	7.883	0.000	0.000	0.000	0.000
223	B	285	GLU	-1	-0.914	-0.953	31.607	-8.936	-8.936	0.000	0.000	0.000	0.000
224	B	286	HIS	0	0.010	0.006	30.006	-0.449	-0.449	0.000	0.000	0.000	0.000
225	B	287	LYS	1	0.916	0.967	29.625	8.939	8.939	0.000	0.000	0.000	0.000
226	B	288	ALA	0	-0.002	-0.012	27.658	-0.392	-0.392	0.000	0.000	0.000	0.000
227	B	289	LEU	0	0.062	0.027	25.616	-0.480	-0.480	0.000	0.000	0.000	0.000
228	B	290	LYS	1	0.956	0.982	24.546	9.981	9.981	0.000	0.000	0.000	0.000
229	B	291	THR	0	-0.030	-0.003	23.088	-0.251	-0.251	0.000	0.000	0.000	0.000
230	B	292	LEU	0	0.030	0.023	20.890	-0.485	-0.485	0.000	0.000	0.000	0.000
231	B	293	GLY	0	0.043	0.023	19.842	-0.566	-0.566	0.000	0.000	0.000	0.000
232	B	294	ILE	0	-0.054	-0.032	20.061	-0.286	-0.286	0.000	0.000	0.000	0.000
233	B	295	ILE	0	-0.017	-0.001	16.514	-0.448	-0.448	0.000	0.000	0.000	0.000
234	B	296	MET	0	-0.003	0.005	15.514	-0.677	-0.677	0.000	0.000	0.000	0.000
235	B	297	GLY	0	0.007	0.017	15.332	-0.729	-0.729	0.000	0.000	0.000	0.000
236	B	298	VAL	0	0.001	-0.006	14.873	-0.214	-0.214	0.000	0.000	0.000	0.000
237	B	299	PHE	0	0.064	0.041	7.583	-0.447	-0.447	0.000	0.000	0.000	0.000
238	B	300	THR	0	-0.036	-0.041	11.351	-1.411	-1.411	0.000	0.000	0.000	0.000
239	B	301	LEU	0	-0.041	-0.028	12.774	-0.511	-0.511	0.000	0.000	0.000	0.000
240	B	302	CYS	0	-0.060	-0.018	10.041	0.064	0.064	0.000	0.000	0.000	0.000
241	B	303	TRP	0	0.071	0.047	3.062	-3.835	-1.940	0.226	-0.633	-1.489	0.005
242	B	304	LEU	0	-0.036	-0.006	8.401	-0.779	-0.779	0.000	0.000	0.000	0.000
243	B	305	PRO	0	-0.014	0.005	10.601	0.268	0.268	0.000	0.000	0.000	0.000
244	B	306	PHE	0	0.039	0.021	2.177	-4.432	-1.935	3.914	-1.429	-4.982	-0.004
245	B	307	PHE	0	0.032	0.004	2.882	-4.074	-0.773	1.736	-1.043	-3.994	0.009
246	B	308	LEU	0	-0.032	-0.002	7.579	2.125	2.125	0.000	0.000	0.000	0.000
247	B	309	VAL	0	0.011	0.009	7.568	1.334	1.334	0.000	0.000	0.000	0.000
248	B	310	ASN	0	-0.060	-0.043	1.922	-9.942	-10.909	8.022	-3.128	-3.927	0.029
249	B	311	ILE	0	-0.016	-0.004	5.879	1.971	1.971	0.000	0.000	0.000	0.000
250	B	312	VAL	0	0.001	-0.005	8.047	1.071	1.071	0.000	0.000	0.000	0.000
251	B	313	ASN	0	0.056	0.027	6.746	2.168	2.168	0.000	0.000	0.000	0.000
252	B	314	VAL	0	-0.079	-0.022	6.983	0.706	0.706	0.000	0.000	0.000	0.000
253	B	315	PHE	0	-0.049	-0.036	9.654	0.712	0.712	0.000	0.000	0.000	0.000
254	B	316	ASN	0	-0.031	-0.029	12.755	0.544	0.544	0.000	0.000	0.000	0.000
255	B	317	ARG	1	0.920	0.964	9.713	17.340	17.340	0.000	0.000	0.000	0.000
256	B	318	ASP	-1	-0.861	-0.906	12.204	-15.574	-15.574	0.000	0.000	0.000	0.000
257	B	319	LEU	0	-0.096	-0.044	13.774	-0.340	-0.340	0.000	0.000	0.000	0.000
258	B	320	VAL	0	-0.019	-0.010	9.288	0.223	0.223	0.000	0.000	0.000	0.000
259	B	321	PRO	0	0.020	0.010	10.353	-0.758	-0.758	0.000	0.000	0.000	0.000
260	B	322	ASP	-1	-0.838	-0.928	4.790	-28.938	-28.862	-0.001	-0.002	-0.073	0.000
261	B	323	TRP	0	0.036	0.008	6.237	-2.619	-2.619	0.000	0.000	0.000	0.000
262	B	324	LEU	0	-0.026	-0.009	8.013	-1.045	-1.045	0.000	0.000	0.000	0.000
263	B	325	PHE	0	0.030	0.015	2.770	-2.576	-1.047	0.231	-0.344	-1.416	0.002
264	B	326	VAL	0	0.063	0.018	2.881	-5.184	-3.975	0.235	-0.334	-1.109	0.003
265	B	327	ALA	0	-0.018	0.005	4.906	-1.842	-1.723	-0.001	-0.004	-0.114	0.000
266	B	328	PHE	0	0.012	-0.015	8.141	0.137	0.137	0.000	0.000	0.000	0.000
267	B	329	ASN	0	0.015	0.021	1.764	-39.067	-40.533	17.276	-7.462	-8.347	-0.046
268	B	330	TRP	0	0.014	0.021	5.346	-1.680	-1.446	-0.001	-0.002	-0.232	0.000
269	B	331	LEU	0	-0.054	-0.023	7.208	2.256	2.256	0.000	0.000	0.000	0.000
270	B	332	GLY	0	0.037	0.003	5.818	2.042	2.042	0.000	0.000	0.000	0.000
271	B	333	TYR	0	-0.047	-0.063	2.387	5.663	9.122	0.740	-1.537	-2.662	-0.008
272	B	334	ALA	0	-0.001	0.009	7.416	2.933	2.933	0.000	0.000	0.000	0.000
273	B	335	ASN	0	0.048	-0.010	9.751	3.590	3.590	0.000	0.000	0.000	0.000
274	B	336	SER	0	-0.018	-0.009	9.843	0.813	0.813	0.000	0.000	0.000	0.000
275	B	337	ALA	0	-0.003	-0.001	11.853	1.403	1.403	0.000	0.000	0.000	0.000
276	B	338	MET	0	-0.043	-0.012	13.617	1.776	1.776	0.000	0.000	0.000	0.000
277	B	339	ASN	0	0.066	0.020	15.115	1.386	1.386	0.000	0.000	0.000	0.000
278	B	340	PRO	0	0.023	0.018	17.252	1.086	1.086	0.000	0.000	0.000	0.000
279	B	341	ILE	0	0.041	0.030	19.150	0.944	0.944	0.000	0.000	0.000	0.000
280	B	342	ILE	0	0.017	0.009	18.340	1.022	1.022	0.000	0.000	0.000	0.000
281	B	343	TYR	0	0.006	-0.006	18.868	0.704	0.704	0.000	0.000	0.000	0.000
282	B	344	CYS	0	-0.015	0.001	23.907	0.761	0.761	0.000	0.000	0.000	0.000
283	B	345	ARG	1	0.839	0.908	25.024	11.836	11.836	0.000	0.000	0.000	0.000
284	B	346	SER	0	-0.046	-0.011	27.775	0.581	0.581	0.000	0.000	0.000	0.000
285	B	347	PRO	0	-0.032	-0.044	29.487	-0.038	-0.038	0.000	0.000	0.000	0.000
286	B	348	ASP	-1	-0.829	-0.905	30.998	-9.093	-9.093	0.000	0.000	0.000	0.000
287	B	349	PHE	0	0.058	0.037	24.478	0.149	0.149	0.000	0.000	0.000	0.000
288	B	350	ARG	1	0.926	0.972	28.730	9.878	9.878	0.000	0.000	0.000	0.000
289	B	351	LYS	1	0.929	0.952	30.140	8.577	8.577	0.000	0.000	0.000	0.000
290	B	352	ALA	0	0.001	0.012	29.742	0.165	0.165	0.000	0.000	0.000	0.000
291	B	353	PHE	0	0.040	0.010	23.811	-0.024	-0.024	0.000	0.000	0.000	0.000
292	B	354	LYS	1	0.939	0.958	29.174	9.505	9.505	0.000	0.000	0.000	0.000
293	B	355	ARG	1	0.901	0.963	32.197	9.509	9.509	0.000	0.000	0.000	0.000
294	B	356	LEU	0	-0.045	-0.022	27.805	0.116	0.116	0.000	0.000	0.000	0.000
295	B	357	LEU	0	-0.059	-0.031	27.052	-0.105	-0.105	0.000	0.000	0.000	0.000
296	B	358	ALA	-1	-0.920	-0.919	31.021	-9.036	-9.036	0.000	0.000	0.000	0.000

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