FMO DATABASE

FMODB ID: 3QL7L

Calculation Name: 3F3F-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F3F

Chain ID: C

ChEMBL ID:

UniProt ID: P46673

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	484
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8857931.149685
FMO2-HF: Nuclear repulsion	8663408.818735
FMO2-HF: Total energy	-194522.33095
FMO2-MP2: Total energy	-195085.504625

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(C:47:ILE)

Summations of interaction energy for fragment #1(C:47:ILE)

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.
-1.758	2.51	1.87	-1.945	-4.193	0.006

Interaction energy analysis for fragmet #1(C:47:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.074 / q_NPA : 0.038

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].
3	C	49	VAL	0	0.039	0.012	2.297	-1.708	1.036	1.262	-1.516	-2.491	0.006
4	C	50	PRO	0	-0.022	-0.007	4.469	-0.252	-0.207	-0.001	-0.016	-0.027	0.000
5	C	51	MET	0	-0.021	-0.002	8.290	0.060	0.060	0.000	0.000	0.000	0.000
6	C	52	THR	0	0.013	-0.018	10.242	0.043	0.043	0.000	0.000	0.000	0.000
7	C	53	VAL	0	-0.017	0.022	11.292	-0.010	-0.010	0.000	0.000	0.000	0.000
8	C	54	ASN	0	0.005	-0.009	13.139	0.025	0.025	0.000	0.000	0.000	0.000
9	C	55	ASP	-1	-0.904	-0.942	16.879	-0.089	-0.089	0.000	0.000	0.000	0.000
10	C	56	GLN	0	-0.022	-0.024	12.847	-0.052	-0.052	0.000	0.000	0.000	0.000
11	C	57	PRO	0	-0.001	0.000	15.722	0.014	0.014	0.000	0.000	0.000	0.000
12	C	58	ILE	0	-0.043	-0.017	16.923	0.010	0.010	0.000	0.000	0.000	0.000
13	C	59	GLU	-1	-0.880	-0.945	18.819	-0.092	-0.092	0.000	0.000	0.000	0.000
14	C	60	LYS	1	1.000	1.020	19.765	0.069	0.069	0.000	0.000	0.000	0.000
15	C	61	ASN	0	-0.080	-0.039	19.498	-0.026	-0.026	0.000	0.000	0.000	0.000
16	C	62	GLY	0	-0.021	-0.048	21.602	0.003	0.003	0.000	0.000	0.000	0.000
17	C	63	ASP	-1	-0.898	-0.926	24.460	-0.099	-0.099	0.000	0.000	0.000	0.000
18	C	64	LYS	1	0.961	0.977	17.614	0.188	0.188	0.000	0.000	0.000	0.000
19	C	65	MET	0	0.026	0.017	20.537	0.009	0.009	0.000	0.000	0.000	0.000
20	C	66	PRO	0	-0.023	-0.016	19.819	-0.023	-0.023	0.000	0.000	0.000	0.000
21	C	67	LEU	0	0.005	0.015	14.116	0.018	0.018	0.000	0.000	0.000	0.000
22	C	68	LYS	1	0.866	0.925	18.177	0.140	0.140	0.000	0.000	0.000	0.000
23	C	69	PHE	0	0.034	0.001	12.235	-0.005	-0.005	0.000	0.000	0.000	0.000
24	C	70	LYS	1	0.918	0.954	16.560	0.142	0.142	0.000	0.000	0.000	0.000
25	C	71	LEU	0	0.044	0.028	12.277	-0.003	-0.003	0.000	0.000	0.000	0.000
26	C	72	GLY	0	0.006	0.004	16.234	0.017	0.017	0.000	0.000	0.000	0.000
27	C	73	PRO	0	-0.021	-0.023	17.883	-0.003	-0.003	0.000	0.000	0.000	0.000
28	C	74	LEU	0	0.030	0.036	18.391	0.007	0.007	0.000	0.000	0.000	0.000
29	C	75	SER	0	0.072	0.015	12.893	-0.017	-0.017	0.000	0.000	0.000	0.000
30	C	76	TYR	0	-0.042	-0.025	13.433	-0.028	-0.028	0.000	0.000	0.000	0.000
31	C	77	GLN	0	-0.060	-0.031	14.858	0.009	0.009	0.000	0.000	0.000	0.000
32	C	78	ASN	0	0.021	0.016	13.500	-0.003	-0.003	0.000	0.000	0.000	0.000
33	C	79	MET	0	-0.027	-0.004	16.096	0.013	0.013	0.000	0.000	0.000	0.000
34	C	80	ALA	0	0.019	0.025	14.621	-0.019	-0.019	0.000	0.000	0.000	0.000
35	C	81	PHE	0	-0.014	-0.015	16.776	0.028	0.028	0.000	0.000	0.000	0.000
36	C	82	ILE	0	0.051	0.008	18.492	-0.016	-0.016	0.000	0.000	0.000	0.000
37	C	83	THR	0	-0.048	-0.002	21.705	0.015	0.015	0.000	0.000	0.000	0.000
38	C	84	ALA	0	0.038	0.009	24.745	0.000	0.000	0.000	0.000	0.000	0.000
39	C	85	LYS	1	0.955	0.976	26.470	0.073	0.073	0.000	0.000	0.000	0.000
40	C	86	ASP	-1	-0.829	-0.912	27.661	-0.078	-0.078	0.000	0.000	0.000	0.000
41	C	87	LYS	1	0.783	0.885	22.004	0.123	0.123	0.000	0.000	0.000	0.000
42	C	88	TYR	0	-0.011	-0.017	24.823	-0.005	-0.005	0.000	0.000	0.000	0.000
43	C	89	LYS	1	0.923	0.983	21.489	0.105	0.105	0.000	0.000	0.000	0.000
44	C	90	LEU	0	-0.014	-0.009	20.751	-0.010	-0.010	0.000	0.000	0.000	0.000
45	C	91	TYR	0	0.035	-0.010	15.837	0.011	0.011	0.000	0.000	0.000	0.000
46	C	92	PRO	0	0.029	0.020	16.071	-0.022	-0.022	0.000	0.000	0.000	0.000
47	C	93	VAL	0	0.010	0.005	10.293	-0.001	-0.001	0.000	0.000	0.000	0.000
48	C	94	ARG	1	0.891	0.956	10.496	0.070	0.070	0.000	0.000	0.000	0.000
49	C	95	ILE	0	0.018	-0.004	7.916	-0.035	-0.035	0.000	0.000	0.000	0.000
50	C	96	PRO	0	-0.042	-0.027	3.878	-0.151	0.064	0.001	-0.025	-0.190	0.000
51	C	97	ARG	1	0.775	0.879	2.622	-1.600	-0.336	0.608	-0.388	-1.485	0.000
52	C	98	LEU	0	0.054	0.052	6.340	-0.009	-0.009	0.000	0.000	0.000	0.000
53	C	99	ASP	-1	-0.727	-0.855	9.631	0.014	0.014	0.000	0.000	0.000	0.000
54	C	100	THR	0	-0.023	-0.020	12.557	-0.009	-0.009	0.000	0.000	0.000	0.000
55	C	101	SER	0	-0.037	-0.012	15.578	0.000	0.000	0.000	0.000	0.000	0.000
56	C	102	LYS	1	0.974	0.978	17.551	0.007	0.007	0.000	0.000	0.000	0.000
57	C	103	GLU	-1	-0.862	-0.940	18.372	0.007	0.007	0.000	0.000	0.000	0.000
58	C	104	PHE	0	0.036	0.022	14.204	0.001	0.001	0.000	0.000	0.000	0.000
59	C	105	SER	0	0.031	0.019	17.603	0.002	0.002	0.000	0.000	0.000	0.000
60	C	106	ALA	0	-0.019	-0.005	20.100	0.001	0.001	0.000	0.000	0.000	0.000
61	C	107	TYR	0	0.024	0.005	15.886	0.001	0.001	0.000	0.000	0.000	0.000
62	C	108	VAL	0	0.005	-0.001	17.656	0.001	0.001	0.000	0.000	0.000	0.000
63	C	109	SER	0	-0.057	-0.044	20.265	0.000	0.000	0.000	0.000	0.000	0.000
64	C	110	GLY	0	0.036	0.024	23.698	0.000	0.000	0.000	0.000	0.000	0.000
65	C	111	LEU	0	0.001	-0.009	18.898	0.001	0.001	0.000	0.000	0.000	0.000
66	C	112	PHE	0	-0.038	-0.025	23.054	0.000	0.000	0.000	0.000	0.000	0.000
67	C	113	GLU	-1	-0.823	-0.894	24.762	0.004	0.004	0.000	0.000	0.000	0.000
68	C	114	ILE	0	0.030	0.029	24.851	0.000	0.000	0.000	0.000	0.000	0.000
69	C	115	TYR	0	-0.021	-0.011	24.805	0.001	0.001	0.000	0.000	0.000	0.000
70	C	116	ARG	1	0.810	0.887	26.910	-0.003	-0.003	0.000	0.000	0.000	0.000
71	C	117	ASP	-1	-0.897	-0.964	29.895	0.010	0.010	0.000	0.000	0.000	0.000
72	C	118	LEU	0	-0.056	-0.020	27.558	0.001	0.001	0.000	0.000	0.000	0.000
73	C	119	GLY	0	-0.023	-0.006	31.489	0.000	0.000	0.000	0.000	0.000	0.000
74	C	120	ASP	-1	-0.958	-1.003	32.771	0.010	0.010	0.000	0.000	0.000	0.000
75	C	121	ASP	-1	-0.803	-0.859	33.120	0.019	0.019	0.000	0.000	0.000	0.000
76	C	122	ARG	1	0.825	0.922	28.335	-0.008	-0.008	0.000	0.000	0.000	0.000
77	C	123	VAL	0	-0.070	-0.032	28.993	0.001	0.001	0.000	0.000	0.000	0.000
78	C	124	PHE	0	0.042	0.027	31.228	0.000	0.000	0.000	0.000	0.000	0.000
79	C	125	ASN	0	-0.066	-0.043	32.983	0.000	0.000	0.000	0.000	0.000	0.000
80	C	126	VAL	0	0.097	0.053	34.321	0.000	0.000	0.000	0.000	0.000	0.000
81	C	127	PRO	0	-0.031	-0.021	36.615	-0.001	-0.001	0.000	0.000	0.000	0.000
82	C	128	THR	0	-0.018	-0.003	39.523	-0.001	-0.001	0.000	0.000	0.000	0.000
83	C	129	ILE	0	-0.024	-0.003	42.491	0.000	0.000	0.000	0.000	0.000	0.000
84	C	130	GLY	0	0.059	0.007	45.230	0.000	0.000	0.000	0.000	0.000	0.000
85	C	131	VAL	0	-0.078	-0.055	47.681	0.000	0.000	0.000	0.000	0.000	0.000
86	C	132	VAL	0	0.028	0.013	45.195	0.000	0.000	0.000	0.000	0.000	0.000
87	C	133	ASN	0	-0.085	-0.010	46.336	0.001	0.001	0.000	0.000	0.000	0.000
88	C	134	SER	0	0.089	0.029	44.756	0.000	0.000	0.000	0.000	0.000	0.000
89	C	135	ASN	0	-0.036	-0.016	43.716	0.001	0.001	0.000	0.000	0.000	0.000
90	C	136	PHE	0	0.068	0.057	38.287	0.001	0.001	0.000	0.000	0.000	0.000
91	C	137	ALA	0	0.040	0.025	39.016	0.001	0.001	0.000	0.000	0.000	0.000
92	C	138	LYS	1	0.980	0.978	38.197	-0.020	-0.020	0.000	0.000	0.000	0.000
93	C	139	GLU	-1	-0.945	-1.007	38.644	0.016	0.016	0.000	0.000	0.000	0.000
94	C	140	HIS	1	0.797	0.902	32.303	-0.023	-0.023	0.000	0.000	0.000	0.000
95	C	141	ASN	0	0.000	0.002	33.686	0.003	0.003	0.000	0.000	0.000	0.000
96	C	142	ALA	0	-0.019	0.006	33.699	0.001	0.001	0.000	0.000	0.000	0.000
97	C	143	THR	0	0.014	-0.015	34.165	0.001	0.001	0.000	0.000	0.000	0.000
98	C	144	VAL	0	0.020	0.012	28.861	0.001	0.001	0.000	0.000	0.000	0.000
99	C	145	ASN	0	0.009	-0.040	29.384	0.004	0.004	0.000	0.000	0.000	0.000
100	C	146	LEU	0	-0.011	0.015	29.993	0.001	0.001	0.000	0.000	0.000	0.000
101	C	147	ALA	0	0.007	0.005	28.011	0.000	0.000	0.000	0.000	0.000	0.000
102	C	148	MET	0	-0.014	-0.006	21.928	0.001	0.001	0.000	0.000	0.000	0.000
103	C	149	GLU	-1	-0.834	-0.912	25.269	0.035	0.035	0.000	0.000	0.000	0.000
104	C	150	ALA	0	-0.019	-0.008	26.678	0.000	0.000	0.000	0.000	0.000	0.000
105	C	151	ILE	0	-0.015	-0.017	21.097	-0.001	-0.001	0.000	0.000	0.000	0.000
106	C	152	LEU	0	-0.013	-0.006	21.389	0.001	0.001	0.000	0.000	0.000	0.000
107	C	153	ASN	0	-0.021	-0.001	22.781	-0.002	-0.002	0.000	0.000	0.000	0.000
108	C	154	GLU	-1	-0.894	-0.968	22.456	0.019	0.019	0.000	0.000	0.000	0.000
109	C	155	LEU	0	-0.031	-0.009	16.216	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	156	GLU	-1	-0.805	-0.880	19.615	0.046	0.046	0.000	0.000	0.000	0.000
111	C	157	VAL	0	-0.031	-0.019	21.815	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	158	PHE	0	-0.071	-0.025	14.771	-0.002	-0.002	0.000	0.000	0.000	0.000
113	C	159	ILE	0	0.043	0.009	16.544	-0.001	-0.001	0.000	0.000	0.000	0.000
114	C	160	GLY	0	-0.001	-0.001	18.569	0.002	0.002	0.000	0.000	0.000	0.000
115	C	161	ARG	1	0.907	0.932	20.983	-0.018	-0.018	0.000	0.000	0.000	0.000
116	C	162	VAL	0	-0.027	-0.007	14.840	-0.003	-0.003	0.000	0.000	0.000	0.000
117	C	163	LYS	1	0.928	0.983	18.055	-0.053	-0.053	0.000	0.000	0.000	0.000
118	C	164	ASP	-1	-0.969	-0.971	19.527	0.029	0.029	0.000	0.000	0.000	0.000
119	C	165	GLN	0	-0.116	-0.054	20.231	-0.004	-0.004	0.000	0.000	0.000	0.000
120	C	166	ASP	-1	-0.859	-0.947	15.882	0.048	0.048	0.000	0.000	0.000	0.000
121	C	167	GLY	0	-0.037	0.002	15.999	-0.003	-0.003	0.000	0.000	0.000	0.000
122	C	168	ARG	1	0.808	0.883	6.898	-0.051	-0.051	0.000	0.000	0.000	0.000
123	C	169	VAL	0	0.153	0.077	12.888	-0.001	-0.001	0.000	0.000	0.000	0.000
124	C	170	ASN	0	-0.089	-0.054	5.916	-0.001	-0.001	0.000	0.000	0.000	0.000
125	C	171	ARG	1	0.811	0.890	9.320	-0.022	-0.022	0.000	0.000	0.000	0.000
126	C	172	PHE	0	0.012	0.009	10.284	-0.002	-0.002	0.000	0.000	0.000	0.000
127	C	173	TYR	0	-0.027	-0.023	9.783	-0.005	-0.005	0.000	0.000	0.000	0.000
128	C	174	GLU	-1	-0.802	-0.893	5.697	-0.004	-0.004	0.000	0.000	0.000	0.000
129	C	175	LEU	0	-0.002	-0.005	10.400	0.001	0.001	0.000	0.000	0.000	0.000
130	C	176	GLU	-1	-0.861	-0.928	13.350	0.079	0.079	0.000	0.000	0.000	0.000
131	C	177	GLU	-1	-0.795	-0.888	10.416	0.222	0.222	0.000	0.000	0.000	0.000
132	C	178	SER	0	-0.004	-0.025	12.252	0.005	0.005	0.000	0.000	0.000	0.000
133	C	179	LEU	0	0.013	0.011	14.050	-0.004	-0.004	0.000	0.000	0.000	0.000
134	C	180	THR	0	-0.014	0.007	17.007	-0.006	-0.006	0.000	0.000	0.000	0.000
135	C	181	VAL	0	-0.011	-0.021	14.624	-0.003	-0.003	0.000	0.000	0.000	0.000
136	C	182	LEU	0	0.020	0.009	17.649	-0.005	-0.005	0.000	0.000	0.000	0.000
137	C	183	ASN	0	-0.010	0.003	19.781	-0.010	-0.010	0.000	0.000	0.000	0.000
138	C	184	CYS	0	-0.022	0.015	21.062	-0.004	-0.004	0.000	0.000	0.000	0.000
139	C	185	LEU	0	0.023	0.003	20.426	-0.004	-0.004	0.000	0.000	0.000	0.000
140	C	186	ARG	1	0.783	0.841	22.966	-0.046	-0.046	0.000	0.000	0.000	0.000
141	C	187	THR	0	-0.026	-0.027	25.719	-0.005	-0.005	0.000	0.000	0.000	0.000
142	C	188	MET	0	-0.034	-0.009	25.964	-0.003	-0.003	0.000	0.000	0.000	0.000
143	C	189	TYR	0	-0.061	-0.032	25.221	-0.004	-0.004	0.000	0.000	0.000	0.000
144	C	190	PHE	0	-0.083	-0.049	24.820	-0.004	-0.004	0.000	0.000	0.000	0.000
145	C	191	ILE	0	0.016	0.017	29.420	-0.001	-0.001	0.000	0.000	0.000	0.000
146	C	192	LEU	0	-0.004	-0.004	32.415	-0.002	-0.002	0.000	0.000	0.000	0.000
147	C	193	ASP	-1	-0.840	-0.893	33.312	0.032	0.032	0.000	0.000	0.000	0.000
148	C	194	GLY	0	-0.015	-0.007	33.596	-0.002	-0.002	0.000	0.000	0.000	0.000
149	C	195	GLN	0	-0.102	-0.042	34.966	0.000	0.000	0.000	0.000	0.000	0.000
150	C	196	ASP	-1	-0.722	-0.827	36.115	0.042	0.042	0.000	0.000	0.000	0.000
151	C	197	VAL	0	0.017	-0.016	35.247	-0.001	-0.001	0.000	0.000	0.000	0.000
152	C	198	GLU	-1	-1.028	-1.027	37.717	0.027	0.027	0.000	0.000	0.000	0.000
153	C	199	GLU	-1	-0.956	-0.949	38.786	0.026	0.026	0.000	0.000	0.000	0.000
154	C	200	ASN	0	-0.026	-0.026	37.284	-0.002	-0.002	0.000	0.000	0.000	0.000
155	C	201	ARG	1	0.861	0.947	37.359	-0.034	-0.034	0.000	0.000	0.000	0.000
156	C	202	SER	0	0.016	-0.001	37.204	0.002	0.002	0.000	0.000	0.000	0.000
157	C	203	GLU	-1	-0.785	-0.868	32.687	0.039	0.039	0.000	0.000	0.000	0.000
158	C	204	PHE	0	0.047	0.029	30.908	0.002	0.002	0.000	0.000	0.000	0.000
159	C	205	ILE	0	-0.017	-0.021	32.012	0.003	0.003	0.000	0.000	0.000	0.000
160	C	206	GLU	-1	-0.956	-0.961	32.108	0.039	0.039	0.000	0.000	0.000	0.000
161	C	207	SER	0	0.044	-0.002	27.644	0.002	0.002	0.000	0.000	0.000	0.000
162	C	208	LEU	0	-0.025	-0.013	27.727	0.004	0.004	0.000	0.000	0.000	0.000
163	C	209	LEU	0	-0.034	-0.025	27.947	0.004	0.004	0.000	0.000	0.000	0.000
164	C	210	ASN	0	-0.004	0.004	25.483	0.001	0.001	0.000	0.000	0.000	0.000
165	C	211	TRP	0	-0.020	-0.026	20.881	0.001	0.001	0.000	0.000	0.000	0.000
166	C	212	ILE	0	-0.026	-0.020	23.437	0.005	0.005	0.000	0.000	0.000	0.000
167	C	213	ASN	0	-0.067	-0.039	24.694	0.006	0.006	0.000	0.000	0.000	0.000
168	C	214	ARG	1	0.825	0.887	22.227	-0.060	-0.060	0.000	0.000	0.000	0.000
169	C	215	SER	0	-0.033	0.012	19.719	0.001	0.001	0.000	0.000	0.000	0.000
170	C	216	ASP	-1	-0.763	-0.870	19.002	0.111	0.111	0.000	0.000	0.000	0.000
171	C	217	GLY	0	-0.001	-0.002	21.143	-0.007	-0.007	0.000	0.000	0.000	0.000
172	C	218	GLU	-1	-0.896	-0.907	23.288	0.094	0.094	0.000	0.000	0.000	0.000
173	C	219	PRO	0	-0.057	-0.034	25.941	0.000	0.000	0.000	0.000	0.000	0.000
174	C	220	ASP	-1	-0.752	-0.892	25.736	0.070	0.070	0.000	0.000	0.000	0.000
175	C	221	GLU	-1	-0.952	-0.984	27.832	0.045	0.045	0.000	0.000	0.000	0.000
176	C	222	GLU	-1	-0.986	-0.986	26.461	0.058	0.058	0.000	0.000	0.000	0.000
177	C	223	TYR	0	-0.044	-0.060	29.110	-0.002	-0.002	0.000	0.000	0.000	0.000
178	C	224	ILE	0	-0.008	0.007	31.062	-0.002	-0.002	0.000	0.000	0.000	0.000
179	C	225	GLU	-1	-0.837	-0.945	34.085	0.037	0.037	0.000	0.000	0.000	0.000
180	C	226	GLN	0	-0.026	0.011	29.941	-0.004	-0.004	0.000	0.000	0.000	0.000
181	C	227	VAL	0	-0.018	-0.007	34.296	-0.001	-0.001	0.000	0.000	0.000	0.000
182	C	228	PHE	0	-0.105	-0.050	37.075	-0.003	-0.003	0.000	0.000	0.000	0.000
183	C	229	SER	0	0.011	0.013	37.741	-0.002	-0.002	0.000	0.000	0.000	0.000
184	C	230	VAL	0	-0.032	-0.033	36.774	-0.001	-0.001	0.000	0.000	0.000	0.000
185	C	231	LYS	1	0.900	0.947	38.289	-0.043	-0.043	0.000	0.000	0.000	0.000
186	C	232	ASP	-1	-0.820	-0.876	42.677	0.030	0.030	0.000	0.000	0.000	0.000
187	C	233	SER	0	-0.053	-0.058	44.645	-0.002	-0.002	0.000	0.000	0.000	0.000
188	C	234	THR	0	-0.084	-0.038	41.584	0.000	0.000	0.000	0.000	0.000	0.000
189	C	235	ALA	0	0.029	0.045	42.890	0.001	0.001	0.000	0.000	0.000	0.000
190	C	236	GLY	0	-0.031	-0.027	44.244	-0.001	-0.001	0.000	0.000	0.000	0.000
191	C	237	LYS	1	0.817	0.900	45.094	-0.032	-0.032	0.000	0.000	0.000	0.000
192	C	238	LYS	1	0.954	0.984	47.446	-0.023	-0.023	0.000	0.000	0.000	0.000
193	C	239	VAL	0	0.042	0.028	47.422	0.000	0.000	0.000	0.000	0.000	0.000
194	C	240	PHE	0	-0.020	0.015	41.207	0.001	0.001	0.000	0.000	0.000	0.000
195	C	241	GLU	-1	-0.833	-0.926	44.524	0.029	0.029	0.000	0.000	0.000	0.000
196	C	242	THR	0	-0.063	-0.031	40.547	0.000	0.000	0.000	0.000	0.000	0.000
197	C	243	GLN	0	0.041	-0.006	38.101	0.003	0.003	0.000	0.000	0.000	0.000
198	C	244	TYR	0	-0.007	-0.018	34.038	0.000	0.000	0.000	0.000	0.000	0.000
199	C	245	PHE	0	0.066	0.039	36.951	0.002	0.002	0.000	0.000	0.000	0.000
200	C	246	TRP	0	0.087	0.041	38.726	0.001	0.001	0.000	0.000	0.000	0.000
201	C	247	LYS	1	0.907	0.978	34.245	-0.056	-0.056	0.000	0.000	0.000	0.000
202	C	248	LEU	0	0.044	0.019	32.287	0.002	0.002	0.000	0.000	0.000	0.000
203	C	249	LEU	0	-0.016	0.021	35.234	0.000	0.000	0.000	0.000	0.000	0.000
204	C	250	ASN	0	-0.004	-0.033	36.815	-0.002	-0.002	0.000	0.000	0.000	0.000
205	C	251	GLN	0	-0.005	0.003	28.465	-0.003	-0.003	0.000	0.000	0.000	0.000
206	C	252	LEU	0	0.004	0.000	32.750	0.001	0.001	0.000	0.000	0.000	0.000
207	C	253	VAL	0	-0.010	-0.005	34.330	-0.001	-0.001	0.000	0.000	0.000	0.000
208	C	254	LEU	0	-0.045	-0.011	32.575	-0.001	-0.001	0.000	0.000	0.000	0.000
209	C	255	ARG	1	0.820	0.894	24.770	-0.081	-0.081	0.000	0.000	0.000	0.000
210	C	256	GLY	0	0.039	0.014	31.634	0.000	0.000	0.000	0.000	0.000	0.000
211	C	257	LEU	0	-0.041	0.012	30.128	-0.004	-0.004	0.000	0.000	0.000	0.000
212	C	258	LEU	0	-0.006	-0.031	34.563	-0.001	-0.001	0.000	0.000	0.000	0.000
213	C	259	SER	0	-0.001	-0.001	37.621	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	260	GLN	0	0.055	0.018	31.923	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	261	ALA	0	0.016	0.020	37.487	-0.001	-0.001	0.000	0.000	0.000	0.000
216	C	262	ILE	0	-0.010	-0.014	38.901	-0.001	-0.001	0.000	0.000	0.000	0.000
217	C	263	GLY	0	0.034	0.026	41.037	-0.001	-0.001	0.000	0.000	0.000	0.000
218	C	264	CYS	0	-0.065	-0.043	38.202	0.000	0.000	0.000	0.000	0.000	0.000
219	C	265	ILE	0	0.025	0.013	40.955	0.000	0.000	0.000	0.000	0.000	0.000
220	C	266	GLU	-1	-1.032	-1.009	44.323	0.026	0.026	0.000	0.000	0.000	0.000
221	C	267	ARG	1	0.847	0.921	39.788	-0.034	-0.034	0.000	0.000	0.000	0.000
222	C	268	SER	0	-0.035	-0.029	44.904	0.000	0.000	0.000	0.000	0.000	0.000
223	C	269	ASP	-1	-0.834	-0.942	46.975	0.026	0.026	0.000	0.000	0.000	0.000
224	C	270	LEU	0	0.039	0.035	48.726	0.000	0.000	0.000	0.000	0.000	0.000
225	C	271	LEU	0	0.003	-0.019	50.302	-0.001	-0.001	0.000	0.000	0.000	0.000
226	C	272	PRO	0	-0.009	-0.011	51.484	-0.001	-0.001	0.000	0.000	0.000	0.000
227	C	273	TYR	0	0.026	0.030	52.251	-0.001	-0.001	0.000	0.000	0.000	0.000
228	C	274	LEU	0	0.004	0.006	50.511	-0.001	-0.001	0.000	0.000	0.000	0.000
229	C	275	SER	0	-0.024	0.000	54.755	-0.001	-0.001	0.000	0.000	0.000	0.000
230	C	276	ASP	-1	-1.014	-0.984	57.237	0.018	0.018	0.000	0.000	0.000	0.000
231	C	277	THR	0	-0.117	-0.067	56.522	-0.001	-0.001	0.000	0.000	0.000	0.000
232	C	278	CYS	0	-0.110	-0.021	56.547	0.000	0.000	0.000	0.000	0.000	0.000
233	C	279	ALA	0	0.054	0.012	57.355	0.001	0.001	0.000	0.000	0.000	0.000
234	C	280	VAL	0	0.029	0.006	57.888	0.000	0.000	0.000	0.000	0.000	0.000
235	C	281	SER	0	-0.011	-0.038	53.370	0.001	0.001	0.000	0.000	0.000	0.000
236	C	282	PHE	0	-0.002	0.008	53.229	0.001	0.001	0.000	0.000	0.000	0.000
237	C	283	ASP	-1	-0.878	-0.935	53.897	0.021	0.021	0.000	0.000	0.000	0.000
238	C	284	ALA	0	-0.014	0.010	51.817	0.000	0.000	0.000	0.000	0.000	0.000
239	C	285	VAL	0	0.013	0.006	47.991	0.001	0.001	0.000	0.000	0.000	0.000
240	C	286	SER	0	-0.024	-0.014	49.054	0.001	0.001	0.000	0.000	0.000	0.000
241	C	287	ASP	-1	-0.913	-0.962	50.315	0.025	0.025	0.000	0.000	0.000	0.000
242	C	288	SER	0	-0.014	-0.032	47.142	0.001	0.001	0.000	0.000	0.000	0.000
243	C	289	ILE	0	0.000	-0.005	45.470	0.001	0.001	0.000	0.000	0.000	0.000
244	C	290	GLU	-1	-0.866	-0.916	46.540	0.024	0.024	0.000	0.000	0.000	0.000
245	C	291	LEU	0	0.012	0.007	47.027	0.000	0.000	0.000	0.000	0.000	0.000
246	C	292	LEU	0	-0.011	0.007	41.489	0.001	0.001	0.000	0.000	0.000	0.000
247	C	293	LYS	1	0.824	0.895	43.015	-0.025	-0.025	0.000	0.000	0.000	0.000
248	C	294	GLN	0	-0.118	-0.049	44.913	-0.001	-0.001	0.000	0.000	0.000	0.000
249	C	295	TYR	0	-0.028	-0.025	38.481	-0.001	-0.001	0.000	0.000	0.000	0.000
250	C	296	PRO	0	-0.026	-0.024	42.130	0.000	0.000	0.000	0.000	0.000	0.000
251	C	297	LYS	1	0.963	0.987	36.516	-0.036	-0.036	0.000	0.000	0.000	0.000
252	C	298	ASP	-1	-0.837	-0.903	39.841	0.029	0.029	0.000	0.000	0.000	0.000
253	C	299	SER	0	0.018	0.016	42.382	0.000	0.000	0.000	0.000	0.000	0.000
254	C	300	SER	0	0.065	0.006	42.055	0.001	0.001	0.000	0.000	0.000	0.000
255	C	301	SER	0	-0.048	-0.020	44.235	0.000	0.000	0.000	0.000	0.000	0.000
256	C	302	THR	0	0.056	0.017	46.615	0.000	0.000	0.000	0.000	0.000	0.000
257	C	303	PHE	0	0.043	0.028	41.556	0.000	0.000	0.000	0.000	0.000	0.000
258	C	304	ARG	1	0.943	0.983	45.232	-0.025	-0.025	0.000	0.000	0.000	0.000
259	C	305	GLU	-1	-0.974	-1.003	47.430	0.023	0.023	0.000	0.000	0.000	0.000
260	C	306	TRP	0	0.008	-0.001	42.319	0.000	0.000	0.000	0.000	0.000	0.000
261	C	307	LYS	1	0.858	0.919	43.146	-0.036	-0.036	0.000	0.000	0.000	0.000
262	C	308	ASN	0	-0.062	-0.023	46.748	0.000	0.000	0.000	0.000	0.000	0.000
263	C	309	LEU	0	0.029	0.007	50.447	0.000	0.000	0.000	0.000	0.000	0.000
264	C	310	VAL	0	0.040	0.038	45.274	0.000	0.000	0.000	0.000	0.000	0.000
265	C	311	LEU	0	-0.015	-0.008	46.827	0.000	0.000	0.000	0.000	0.000	0.000
266	C	312	LYS	1	0.902	0.961	49.880	-0.022	-0.022	0.000	0.000	0.000	0.000
267	C	313	LEU	0	0.018	0.017	49.518	0.000	0.000	0.000	0.000	0.000	0.000
268	C	314	SER	0	0.021	-0.003	48.585	0.000	0.000	0.000	0.000	0.000	0.000
269	C	315	GLN	0	-0.052	-0.013	50.736	-0.001	-0.001	0.000	0.000	0.000	0.000
270	C	316	ALA	0	-0.054	-0.032	53.857	-0.001	-0.001	0.000	0.000	0.000	0.000
271	C	317	PHE	0	0.027	0.006	51.033	-0.001	-0.001	0.000	0.000	0.000	0.000
272	C	318	GLY	0	0.049	0.033	53.008	0.000	0.000	0.000	0.000	0.000	0.000
273	C	319	SER	0	-0.091	-0.039	53.872	0.000	0.000	0.000	0.000	0.000	0.000
274	C	320	SER	0	-0.003	-0.011	57.544	-0.001	-0.001	0.000	0.000	0.000	0.000
275	C	321	ALA	0	-0.009	-0.012	58.871	0.000	0.000	0.000	0.000	0.000	0.000
276	C	322	THR	0	0.012	0.013	55.704	0.001	0.001	0.000	0.000	0.000	0.000
277	C	323	ASP	-1	-0.880	-0.926	58.040	0.020	0.020	0.000	0.000	0.000	0.000
278	C	324	ILE	0	0.043	0.016	52.212	0.000	0.000	0.000	0.000	0.000	0.000
279	C	325	SER	0	-0.052	-0.026	51.598	-0.001	-0.001	0.000	0.000	0.000	0.000
280	C	326	GLY	0	0.015	0.003	52.708	0.000	0.000	0.000	0.000	0.000	0.000
281	C	327	GLU	-1	-0.847	-0.916	46.126	0.034	0.034	0.000	0.000	0.000	0.000
282	C	328	LEU	0	-0.004	-0.003	48.108	0.001	0.001	0.000	0.000	0.000	0.000
283	C	329	ARG	1	0.772	0.884	49.280	-0.026	-0.026	0.000	0.000	0.000	0.000
284	C	330	ASP	-1	-0.827	-0.926	47.008	0.032	0.032	0.000	0.000	0.000	0.000
285	C	331	TYR	0	-0.137	-0.089	43.279	0.002	0.002	0.000	0.000	0.000	0.000
286	C	332	ILE	0	0.041	0.030	44.798	0.001	0.001	0.000	0.000	0.000	0.000
287	C	333	GLU	-1	-0.859	-0.907	46.941	0.029	0.029	0.000	0.000	0.000	0.000
288	C	334	ASP	-1	-0.786	-0.867	42.284	0.042	0.042	0.000	0.000	0.000	0.000
289	C	335	PHE	0	0.016	0.015	41.440	0.001	0.001	0.000	0.000	0.000	0.000
290	C	336	LEU	0	0.013	-0.004	42.998	0.000	0.000	0.000	0.000	0.000	0.000
291	C	337	LEU	0	-0.062	-0.031	43.761	0.000	0.000	0.000	0.000	0.000	0.000
292	C	338	VAL	0	-0.049	-0.030	37.978	0.001	0.001	0.000	0.000	0.000	0.000
293	C	339	ILE	0	0.014	0.015	40.276	0.001	0.001	0.000	0.000	0.000	0.000
294	C	340	GLY	0	0.003	0.002	42.013	-0.001	-0.001	0.000	0.000	0.000	0.000
295	C	341	GLY	0	0.007	0.000	40.265	-0.001	-0.001	0.000	0.000	0.000	0.000
296	C	342	ASN	0	-0.048	-0.032	40.976	0.002	0.002	0.000	0.000	0.000	0.000
297	C	343	GLN	0	0.082	0.042	37.914	-0.001	-0.001	0.000	0.000	0.000	0.000
298	C	344	ARG	1	0.935	0.964	37.842	-0.046	-0.046	0.000	0.000	0.000	0.000
299	C	345	LYS	1	0.834	0.880	38.413	-0.040	-0.040	0.000	0.000	0.000	0.000
300	C	346	ILE	0	0.018	0.023	34.537	0.001	0.001	0.000	0.000	0.000	0.000
301	C	347	LEU	0	0.008	0.023	32.668	0.002	0.002	0.000	0.000	0.000	0.000
302	C	348	GLN	0	-0.028	0.001	33.517	0.001	0.001	0.000	0.000	0.000	0.000
303	C	349	TYR	0	-0.140	-0.103	34.648	0.002	0.002	0.000	0.000	0.000	0.000
304	C	350	SER	0	0.032	0.027	30.129	0.000	0.000	0.000	0.000	0.000	0.000
305	C	351	ARG	1	0.705	0.842	23.275	-0.101	-0.101	0.000	0.000	0.000	0.000
306	C	352	THR	0	-0.007	0.001	23.137	0.004	0.004	0.000	0.000	0.000	0.000
307	C	353	TRP	0	0.019	0.000	20.470	-0.016	-0.016	0.000	0.000	0.000	0.000
308	C	354	TYR	0	0.043	0.006	20.775	-0.013	-0.013	0.000	0.000	0.000	0.000
309	C	355	GLU	-1	-0.745	-0.855	25.808	0.075	0.075	0.000	0.000	0.000	0.000
310	C	356	SER	0	-0.029	-0.026	28.685	-0.005	-0.005	0.000	0.000	0.000	0.000
311	C	357	PHE	0	-0.026	-0.013	27.837	-0.005	-0.005	0.000	0.000	0.000	0.000
312	C	358	CYS	0	-0.007	0.009	28.884	-0.005	-0.005	0.000	0.000	0.000	0.000
313	C	359	GLY	0	0.060	0.023	30.660	-0.005	-0.005	0.000	0.000	0.000	0.000
314	C	360	PHE	0	-0.081	-0.047	32.432	-0.005	-0.005	0.000	0.000	0.000	0.000
315	C	361	LEU	0	-0.002	0.003	31.159	-0.004	-0.004	0.000	0.000	0.000	0.000
316	C	362	LEU	0	-0.014	0.019	33.338	-0.004	-0.004	0.000	0.000	0.000	0.000
317	C	363	TYR	0	-0.019	-0.034	36.061	-0.004	-0.004	0.000	0.000	0.000	0.000
318	C	364	TYR	0	-0.042	-0.021	38.453	-0.003	-0.003	0.000	0.000	0.000	0.000
319	C	365	ILE	0	-0.028	0.001	38.983	-0.003	-0.003	0.000	0.000	0.000	0.000
320	C	366	PRO	0	0.010	0.037	37.347	0.002	0.002	0.000	0.000	0.000	0.000
321	C	367	SER	0	-0.019	-0.048	37.547	-0.001	-0.001	0.000	0.000	0.000	0.000
322	C	368	LEU	0	0.045	0.002	31.646	0.002	0.002	0.000	0.000	0.000	0.000
323	C	369	GLU	-1	-0.944	-0.946	34.080	0.044	0.044	0.000	0.000	0.000	0.000
324	C	370	LEU	0	-0.044	-0.030	35.927	0.000	0.000	0.000	0.000	0.000	0.000
325	C	371	SER	0	-0.026	-0.013	30.328	0.004	0.004	0.000	0.000	0.000	0.000
326	C	372	ALA	0	0.046	0.020	30.769	0.005	0.005	0.000	0.000	0.000	0.000
327	C	373	GLU	-1	-0.902	-0.957	31.476	0.057	0.057	0.000	0.000	0.000	0.000
328	C	374	TYR	0	-0.051	-0.061	31.964	0.002	0.002	0.000	0.000	0.000	0.000
329	C	375	LEU	0	0.024	0.026	24.896	0.003	0.003	0.000	0.000	0.000	0.000
330	C	376	GLN	0	-0.053	-0.027	28.502	0.005	0.005	0.000	0.000	0.000	0.000
331	C	377	MET	0	-0.016	-0.010	30.390	0.001	0.001	0.000	0.000	0.000	0.000
332	C	378	SER	0	-0.038	-0.054	28.378	0.000	0.000	0.000	0.000	0.000	0.000
333	C	379	LEU	0	-0.016	-0.006	23.731	0.004	0.004	0.000	0.000	0.000	0.000
334	C	380	GLU	-1	-0.987	-0.967	27.332	0.072	0.072	0.000	0.000	0.000	0.000
335	C	381	ALA	0	-0.084	-0.026	30.163	-0.001	-0.001	0.000	0.000	0.000	0.000
336	C	382	ASN	0	-0.065	-0.046	26.074	0.000	0.000	0.000	0.000	0.000	0.000
337	C	383	VAL	0	-0.003	-0.001	21.695	0.001	0.001	0.000	0.000	0.000	0.000
338	C	384	VAL	0	0.010	0.007	18.224	-0.003	-0.003	0.000	0.000	0.000	0.000
339	C	385	ASP	-1	-0.824	-0.892	17.469	0.230	0.230	0.000	0.000	0.000	0.000
340	C	386	ILE	0	-0.092	-0.058	13.004	0.008	0.008	0.000	0.000	0.000	0.000
341	C	387	THR	0	-0.098	-0.056	12.815	0.067	0.067	0.000	0.000	0.000	0.000
342	C	388	ASN	0	-0.060	-0.027	11.929	0.033	0.033	0.000	0.000	0.000	0.000
343	C	389	ASP	-1	-0.893	-0.953	8.518	0.481	0.481	0.000	0.000	0.000	0.000
344	C	390	TRP	0	0.009	-0.012	11.549	-0.022	-0.022	0.000	0.000	0.000	0.000
345	C	391	GLU	-1	-0.705	-0.849	14.640	0.148	0.148	0.000	0.000	0.000	0.000
346	C	392	GLN	0	-0.009	-0.022	15.330	-0.012	-0.012	0.000	0.000	0.000	0.000
347	C	393	PRO	0	0.016	0.001	13.791	-0.018	-0.018	0.000	0.000	0.000	0.000
348	C	394	CYS	0	-0.009	0.009	16.831	-0.021	-0.021	0.000	0.000	0.000	0.000
349	C	395	VAL	0	0.024	0.015	19.858	-0.013	-0.013	0.000	0.000	0.000	0.000
350	C	396	ASP	-1	-0.800	-0.845	18.913	0.145	0.145	0.000	0.000	0.000	0.000
351	C	397	ILE	0	-0.020	-0.005	19.327	-0.011	-0.011	0.000	0.000	0.000	0.000
352	C	398	ILE	0	-0.002	-0.001	22.475	-0.009	-0.009	0.000	0.000	0.000	0.000
353	C	399	SER	0	-0.104	-0.067	23.781	-0.005	-0.005	0.000	0.000	0.000	0.000
354	C	400	GLY	0	0.025	0.017	25.831	-0.002	-0.002	0.000	0.000	0.000	0.000
355	C	401	LYS	1	0.745	0.870	20.169	-0.144	-0.144	0.000	0.000	0.000	0.000
356	C	402	ILE	0	0.091	0.037	21.201	0.011	0.011	0.000	0.000	0.000	0.000
357	C	403	HIS	0	0.020	-0.004	19.529	0.007	0.007	0.000	0.000	0.000	0.000
358	C	404	SER	0	-0.090	-0.058	17.235	-0.002	-0.002	0.000	0.000	0.000	0.000
359	C	405	ILE	0	0.055	0.038	15.405	0.023	0.023	0.000	0.000	0.000	0.000
360	C	406	LEU	0	-0.016	-0.011	13.914	0.008	0.008	0.000	0.000	0.000	0.000
361	C	407	PRO	0	0.001	0.002	11.960	-0.002	-0.002	0.000	0.000	0.000	0.000
362	C	408	VAL	0	0.040	0.019	9.576	0.018	0.018	0.000	0.000	0.000	0.000
363	C	409	MET	0	0.020	0.008	9.242	-0.018	-0.018	0.000	0.000	0.000	0.000
364	C	410	GLU	-1	-0.976	-0.997	9.775	0.046	0.046	0.000	0.000	0.000	0.000
365	C	411	SER	0	-0.080	-0.027	5.126	0.017	0.017	0.000	0.000	0.000	0.000
366	C	412	LEU	0	-0.015	0.018	5.702	-0.121	-0.121	0.000	0.000	0.000	0.000
367	C	413	ASP	-1	-0.777	-0.885	8.030	0.007	0.007	0.000	0.000	0.000	0.000
368	C	414	SER	0	0.001	-0.008	9.967	0.014	0.014	0.000	0.000	0.000	0.000
369	C	415	CYS	0	-0.026	0.000	11.436	0.004	0.004	0.000	0.000	0.000	0.000
370	C	416	THR	0	0.040	-0.002	13.919	0.002	0.002	0.000	0.000	0.000	0.000
371	C	417	ALA	0	-0.014	0.032	12.571	0.003	0.003	0.000	0.000	0.000	0.000
372	C	418	ALA	0	0.021	0.016	14.659	0.002	0.002	0.000	0.000	0.000	0.000
373	C	419	PHE	0	0.027	-0.013	16.993	-0.001	-0.001	0.000	0.000	0.000	0.000
374	C	420	THR	0	-0.001	-0.006	17.396	0.001	0.001	0.000	0.000	0.000	0.000
375	C	421	ALA	0	0.019	0.001	18.117	0.000	0.000	0.000	0.000	0.000	0.000
376	C	422	MET	0	-0.057	-0.013	19.960	-0.003	-0.003	0.000	0.000	0.000	0.000
377	C	423	ILE	0	0.020	0.008	22.629	-0.002	-0.002	0.000	0.000	0.000	0.000
378	C	424	CYS	0	-0.026	-0.009	21.815	0.002	0.002	0.000	0.000	0.000	0.000
379	C	425	GLU	-1	-0.877	-0.946	24.375	0.029	0.029	0.000	0.000	0.000	0.000
380	C	426	ALA	0	-0.014	0.004	26.183	-0.002	-0.002	0.000	0.000	0.000	0.000
381	C	427	LYS	1	0.793	0.889	27.451	-0.039	-0.039	0.000	0.000	0.000	0.000
382	C	428	GLY	0	-0.021	0.010	28.512	-0.001	-0.001	0.000	0.000	0.000	0.000
383	C	429	LEU	0	-0.058	-0.034	25.691	0.001	0.001	0.000	0.000	0.000	0.000
384	C	430	ILE	0	-0.056	-0.028	21.729	0.006	0.006	0.000	0.000	0.000	0.000
385	C	431	GLU	-1	-0.925	-0.961	25.753	0.026	0.026	0.000	0.000	0.000	0.000
386	C	432	ASN	0	-0.028	-0.034	26.980	0.004	0.004	0.000	0.000	0.000	0.000
387	C	433	ILE	0	0.022	0.017	27.320	-0.002	-0.002	0.000	0.000	0.000	0.000
388	C	434	PHE	0	-0.065	-0.023	27.906	-0.004	-0.004	0.000	0.000	0.000	0.000
389	C	435	GLU	-1	-0.929	-0.967	29.882	0.014	0.014	0.000	0.000	0.000	0.000
390	C	436	GLY	0	-0.085	-0.026	32.836	-0.002	-0.002	0.000	0.000	0.000	0.000
391	C	451	LEU	0	-0.017	-0.031	29.754	-0.001	-0.001	0.000	0.000	0.000	0.000
392	C	452	GLU	-1	-0.981	-0.987	31.843	-0.012	-0.012	0.000	0.000	0.000	0.000
393	C	453	ASP	-1	-0.858	-0.937	27.148	-0.022	-0.022	0.000	0.000	0.000	0.000
394	C	454	LEU	0	-0.043	-0.030	24.851	0.003	0.003	0.000	0.000	0.000	0.000
395	C	455	PHE	0	0.023	0.032	16.953	0.004	0.004	0.000	0.000	0.000	0.000
396	C	456	SER	0	-0.045	-0.028	22.043	-0.002	-0.002	0.000	0.000	0.000	0.000
397	C	457	TYR	0	0.037	0.005	22.350	0.002	0.002	0.000	0.000	0.000	0.000
398	C	458	ARG	1	0.878	0.950	23.579	0.004	0.004	0.000	0.000	0.000	0.000
399	C	459	ASN	0	-0.017	-0.003	25.751	0.001	0.001	0.000	0.000	0.000	0.000
400	C	460	GLY	0	0.078	0.033	24.994	0.002	0.002	0.000	0.000	0.000	0.000
401	C	461	MET	0	0.011	0.006	16.552	-0.005	-0.005	0.000	0.000	0.000	0.000
402	C	462	ALA	0	0.049	0.030	19.778	0.001	0.001	0.000	0.000	0.000	0.000
403	C	463	SER	0	-0.019	-0.015	21.094	-0.005	-0.005	0.000	0.000	0.000	0.000
404	C	464	TYR	0	-0.028	0.000	15.768	-0.009	-0.009	0.000	0.000	0.000	0.000
405	C	465	MET	0	0.063	0.043	14.010	-0.006	-0.006	0.000	0.000	0.000	0.000
406	C	466	LEU	0	0.003	0.017	17.364	-0.006	-0.006	0.000	0.000	0.000	0.000
407	C	467	ASN	0	-0.044	-0.049	19.687	-0.009	-0.009	0.000	0.000	0.000	0.000
408	C	468	SER	0	-0.020	-0.015	15.290	-0.009	-0.009	0.000	0.000	0.000	0.000
409	C	469	PHE	0	0.037	0.025	14.016	-0.010	-0.010	0.000	0.000	0.000	0.000
410	C	470	ALA	0	0.010	0.007	16.489	-0.007	-0.007	0.000	0.000	0.000	0.000
411	C	471	PHE	0	0.002	-0.017	17.689	-0.004	-0.004	0.000	0.000	0.000	0.000
412	C	472	GLU	-1	-0.878	-0.910	11.693	-0.040	-0.040	0.000	0.000	0.000	0.000
413	C	473	LEU	0	-0.023	-0.016	15.347	-0.008	-0.008	0.000	0.000	0.000	0.000
414	C	474	CYS	0	-0.080	-0.026	17.641	-0.001	-0.001	0.000	0.000	0.000	0.000
415	C	475	SER	0	0.020	0.018	15.832	-0.002	-0.002	0.000	0.000	0.000	0.000
416	C	476	LEU	0	-0.027	-0.006	14.387	-0.011	-0.011	0.000	0.000	0.000	0.000
417	C	477	GLY	0	-0.027	-0.030	17.097	0.001	0.001	0.000	0.000	0.000	0.000
418	C	478	ASP	-1	-0.847	-0.916	20.286	-0.020	-0.020	0.000	0.000	0.000	0.000
419	C	479	LYS	1	0.819	0.892	21.831	0.022	0.022	0.000	0.000	0.000	0.000
420	C	480	GLU	-1	-0.876	-0.951	24.121	-0.013	-0.013	0.000	0.000	0.000	0.000
421	C	481	LEU	0	0.016	0.013	19.095	0.003	0.003	0.000	0.000	0.000	0.000
422	C	482	TRP	0	0.000	0.010	22.105	0.003	0.003	0.000	0.000	0.000	0.000
423	C	483	PRO	0	-0.007	-0.010	24.399	0.001	0.001	0.000	0.000	0.000	0.000
424	C	484	VAL	0	0.034	0.039	21.957	0.001	0.001	0.000	0.000	0.000	0.000
425	C	485	ALA	0	-0.010	0.006	21.600	0.002	0.002	0.000	0.000	0.000	0.000
426	C	486	ILE	0	-0.001	-0.022	22.944	0.001	0.001	0.000	0.000	0.000	0.000
427	C	487	GLY	0	0.022	0.011	26.418	0.002	0.002	0.000	0.000	0.000	0.000
428	C	488	LEU	0	-0.015	-0.004	20.646	0.002	0.002	0.000	0.000	0.000	0.000
429	C	489	ILE	0	-0.002	-0.002	23.025	0.002	0.002	0.000	0.000	0.000	0.000
430	C	490	ALA	0	-0.050	-0.030	25.956	0.001	0.001	0.000	0.000	0.000	0.000
431	C	491	LEU	0	-0.025	-0.017	28.290	0.001	0.001	0.000	0.000	0.000	0.000
432	C	492	SER	0	0.019	0.036	26.100	0.003	0.003	0.000	0.000	0.000	0.000
433	C	493	ALA	0	0.006	0.014	27.714	-0.002	-0.002	0.000	0.000	0.000	0.000
434	C	494	THR	0	0.009	0.023	27.903	0.001	0.001	0.000	0.000	0.000	0.000
435	C	495	GLY	0	0.045	0.019	29.150	-0.002	-0.002	0.000	0.000	0.000	0.000
436	C	496	THR	0	-0.021	-0.018	30.920	0.001	0.001	0.000	0.000	0.000	0.000
437	C	497	ARG	1	0.943	0.977	32.934	0.007	0.007	0.000	0.000	0.000	0.000
438	C	498	SER	0	-0.010	-0.024	34.372	-0.001	-0.001	0.000	0.000	0.000	0.000
439	C	499	ALA	0	0.063	0.031	30.428	-0.002	-0.002	0.000	0.000	0.000	0.000
440	C	500	LYS	1	0.852	0.913	29.156	0.000	0.000	0.000	0.000	0.000	0.000
441	C	501	LYS	1	0.811	0.909	30.258	0.016	0.016	0.000	0.000	0.000	0.000
442	C	502	MET	0	-0.025	-0.023	31.026	-0.001	-0.001	0.000	0.000	0.000	0.000
443	C	503	VAL	0	0.095	0.055	25.079	-0.003	-0.003	0.000	0.000	0.000	0.000
444	C	504	ILE	0	0.006	0.003	27.064	-0.003	-0.003	0.000	0.000	0.000	0.000
445	C	505	ALA	0	-0.071	-0.048	28.958	-0.002	-0.002	0.000	0.000	0.000	0.000
446	C	506	GLU	-1	-0.962	-0.969	26.920	-0.046	-0.046	0.000	0.000	0.000	0.000
447	C	507	LEU	0	-0.022	-0.002	22.316	-0.004	-0.004	0.000	0.000	0.000	0.000
448	C	508	LEU	0	0.016	-0.001	25.923	-0.002	-0.002	0.000	0.000	0.000	0.000
449	C	509	PRO	0	-0.037	-0.027	28.525	0.000	0.000	0.000	0.000	0.000	0.000
450	C	510	HIS	0	-0.054	-0.022	24.117	-0.004	-0.004	0.000	0.000	0.000	0.000
451	C	511	TYR	0	-0.036	-0.012	25.248	-0.002	-0.002	0.000	0.000	0.000	0.000
452	C	512	PRO	0	-0.027	-0.011	23.746	0.000	0.000	0.000	0.000	0.000	0.000
453	C	513	PHE	0	-0.027	-0.016	26.945	0.003	0.003	0.000	0.000	0.000	0.000
454	C	514	VAL	0	-0.064	-0.044	29.808	-0.002	-0.002	0.000	0.000	0.000	0.000
455	C	515	THR	0	-0.071	-0.060	32.592	0.001	0.001	0.000	0.000	0.000	0.000
456	C	516	ASN	0	-0.057	-0.032	35.188	-0.002	-0.002	0.000	0.000	0.000	0.000
457	C	517	ASP	-1	-0.806	-0.919	35.559	-0.013	-0.013	0.000	0.000	0.000	0.000
458	C	518	ASP	-1	-0.766	-0.839	31.544	-0.021	-0.021	0.000	0.000	0.000	0.000
459	C	519	ILE	0	0.040	0.010	33.483	0.000	0.000	0.000	0.000	0.000	0.000
460	C	520	GLU	-1	-0.911	-0.956	35.471	-0.013	-0.013	0.000	0.000	0.000	0.000
461	C	521	TRP	0	0.016	0.020	27.976	0.000	0.000	0.000	0.000	0.000	0.000
462	C	522	MET	0	0.031	0.040	30.680	0.000	0.000	0.000	0.000	0.000	0.000
463	C	523	LEU	0	0.031	0.010	33.515	0.000	0.000	0.000	0.000	0.000	0.000
464	C	524	SER	0	-0.063	-0.029	35.561	0.001	0.001	0.000	0.000	0.000	0.000
465	C	525	ILE	0	0.095	0.043	30.918	0.001	0.001	0.000	0.000	0.000	0.000
466	C	526	CYS	0	-0.055	-0.028	34.733	-0.001	-0.001	0.000	0.000	0.000	0.000
467	C	527	VAL	0	-0.077	-0.041	36.416	0.001	0.001	0.000	0.000	0.000	0.000
468	C	528	GLU	-1	-0.920	-0.937	34.608	-0.008	-0.008	0.000	0.000	0.000	0.000
469	C	529	TRP	0	-0.049	-0.044	32.942	0.001	0.001	0.000	0.000	0.000	0.000
470	C	530	ARG	1	0.866	0.941	36.681	0.009	0.009	0.000	0.000	0.000	0.000
471	C	531	LEU	0	0.016	0.018	33.371	0.000	0.000	0.000	0.000	0.000	0.000
472	C	532	PRO	0	-0.012	-0.005	37.577	-0.001	-0.001	0.000	0.000	0.000	0.000
473	C	533	GLU	-1	-0.803	-0.913	37.115	-0.021	-0.021	0.000	0.000	0.000	0.000
474	C	534	ILE	0	0.077	0.047	32.912	-0.001	-0.001	0.000	0.000	0.000	0.000
475	C	535	ALA	0	0.030	0.012	36.107	-0.001	-0.001	0.000	0.000	0.000	0.000
476	C	536	LYS	1	0.895	0.949	37.959	0.021	0.021	0.000	0.000	0.000	0.000
477	C	537	GLU	-1	-0.919	-0.947	34.905	-0.033	-0.033	0.000	0.000	0.000	0.000
478	C	538	ILE	0	0.026	0.009	32.632	-0.001	-0.001	0.000	0.000	0.000	0.000
479	C	539	TYR	0	0.025	-0.004	35.798	0.000	0.000	0.000	0.000	0.000	0.000
480	C	540	THR	0	-0.071	-0.042	38.901	0.000	0.000	0.000	0.000	0.000	0.000
481	C	541	THR	0	-0.014	-0.004	33.735	-0.001	-0.001	0.000	0.000	0.000	0.000
482	C	542	LEU	0	-0.021	0.007	36.139	-0.001	-0.001	0.000	0.000	0.000	0.000
483	C	543	GLY	0	-0.052	-0.011	38.728	0.001	0.001	0.000	0.000	0.000	0.000
484	C	544	ASN	0	-0.135	-0.066	38.613	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:47:ILE)