FMO DATABASE

FMODB ID: J3N29

Calculation Name: 3F3F-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	484
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8855929.582763
FMO2-HF: Nuclear repulsion	8661410.859539
FMO2-HF: Total energy	-194518.723224
FMO2-MP2: Total energy	-195082.193512

3D Structure Molmil

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.
-4.658	-2.51	4.43	-1.709	-4.867	0.004

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 : 0.057 / q_NPA : 0.017

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	0.035	0.007	2.074	-0.623	0.113	2.902	-1.056	-2.581	0.003
4	C	50	PRO	0	-0.049	-0.018	4.277	-0.182	-0.117	0.000	-0.024	-0.041	0.000
5	C	51	MET	0	0.024	0.001	8.090	-0.027	-0.027	0.000	0.000	0.000	0.000
6	C	52	THR	0	-0.003	-0.017	9.841	-0.022	-0.022	0.000	0.000	0.000	0.000
7	C	53	VAL	0	-0.043	0.010	11.407	0.028	0.028	0.000	0.000	0.000	0.000
8	C	54	ASN	0	0.001	-0.018	13.064	0.008	0.008	0.000	0.000	0.000	0.000
9	C	55	ASP	-1	-0.909	-0.945	16.763	0.005	0.005	0.000	0.000	0.000	0.000
10	C	56	GLN	0	0.022	0.008	11.213	-0.030	-0.030	0.000	0.000	0.000	0.000
11	C	57	PRO	0	-0.031	-0.019	15.292	0.011	0.011	0.000	0.000	0.000	0.000
12	C	58	ILE	0	-0.044	-0.028	16.379	-0.004	-0.004	0.000	0.000	0.000	0.000
13	C	59	GLU	-1	-0.888	-0.950	18.548	0.084	0.084	0.000	0.000	0.000	0.000
14	C	60	LYS	1	1.004	1.026	19.539	-0.083	-0.083	0.000	0.000	0.000	0.000
15	C	61	ASN	0	-0.087	-0.041	19.937	0.006	0.006	0.000	0.000	0.000	0.000
16	C	62	GLY	0	-0.031	-0.056	21.848	-0.007	-0.007	0.000	0.000	0.000	0.000
17	C	63	ASP	-1	-0.900	-0.925	24.323	0.056	0.056	0.000	0.000	0.000	0.000
18	C	64	LYS	1	0.970	0.975	17.729	-0.186	-0.186	0.000	0.000	0.000	0.000
19	C	65	MET	0	0.014	0.011	20.246	-0.013	-0.013	0.000	0.000	0.000	0.000
20	C	66	PRO	0	-0.025	-0.018	19.561	-0.002	-0.002	0.000	0.000	0.000	0.000
21	C	67	LEU	0	0.012	0.022	13.610	-0.005	-0.005	0.000	0.000	0.000	0.000
22	C	68	LYS	1	0.873	0.938	17.998	0.047	0.047	0.000	0.000	0.000	0.000
23	C	69	PHE	0	0.043	0.007	12.082	0.010	0.010	0.000	0.000	0.000	0.000
24	C	70	LYS	1	0.907	0.946	16.306	0.134	0.134	0.000	0.000	0.000	0.000
25	C	71	LEU	0	0.048	0.025	12.316	0.002	0.002	0.000	0.000	0.000	0.000
26	C	72	GLY	0	0.001	-0.002	16.203	0.032	0.032	0.000	0.000	0.000	0.000
27	C	73	PRO	0	-0.027	-0.026	17.897	-0.021	-0.021	0.000	0.000	0.000	0.000
28	C	74	LEU	0	0.039	0.041	18.373	-0.001	-0.001	0.000	0.000	0.000	0.000
29	C	75	SER	0	0.061	0.016	12.922	0.000	0.000	0.000	0.000	0.000	0.000
30	C	76	TYR	0	-0.035	-0.031	13.261	-0.044	-0.044	0.000	0.000	0.000	0.000
31	C	77	GLN	0	-0.043	-0.023	14.553	0.020	0.020	0.000	0.000	0.000	0.000
32	C	78	ASN	0	0.030	0.044	12.896	0.014	0.014	0.000	0.000	0.000	0.000
33	C	79	MET	0	-0.032	-0.013	15.687	0.030	0.030	0.000	0.000	0.000	0.000
34	C	80	ALA	0	0.022	0.030	14.022	-0.008	-0.008	0.000	0.000	0.000	0.000
35	C	81	PHE	0	-0.017	-0.014	16.177	0.021	0.021	0.000	0.000	0.000	0.000
36	C	82	ILE	0	0.055	0.011	18.228	0.001	0.001	0.000	0.000	0.000	0.000
37	C	83	THR	0	-0.050	-0.011	21.136	-0.002	-0.002	0.000	0.000	0.000	0.000
38	C	84	ALA	0	0.026	0.002	24.214	0.007	0.007	0.000	0.000	0.000	0.000
39	C	85	LYS	1	0.951	0.972	25.934	-0.019	-0.019	0.000	0.000	0.000	0.000
40	C	86	ASP	-1	-0.878	-0.948	27.199	0.015	0.015	0.000	0.000	0.000	0.000
41	C	87	LYS	1	0.815	0.913	21.252	-0.025	-0.025	0.000	0.000	0.000	0.000
42	C	88	TYR	0	0.027	0.017	24.308	-0.004	-0.004	0.000	0.000	0.000	0.000
43	C	89	LYS	1	0.944	0.998	20.976	0.000	0.000	0.000	0.000	0.000	0.000
44	C	90	LEU	0	-0.015	-0.012	20.235	-0.001	-0.001	0.000	0.000	0.000	0.000
45	C	91	TYR	0	0.031	-0.009	15.259	0.015	0.015	0.000	0.000	0.000	0.000
46	C	92	PRO	0	0.030	0.019	15.550	-0.021	-0.021	0.000	0.000	0.000	0.000
47	C	93	VAL	0	0.011	0.008	9.904	0.007	0.007	0.000	0.000	0.000	0.000
48	C	94	ARG	1	0.911	0.952	10.278	0.328	0.328	0.000	0.000	0.000	0.000
49	C	95	ILE	0	0.003	-0.011	7.712	-0.011	-0.011	0.000	0.000	0.000	0.000
50	C	96	PRO	0	-0.052	-0.029	3.556	-0.201	0.076	0.006	-0.045	-0.238	0.000
51	C	97	ARG	1	0.832	0.914	2.295	0.116	1.186	1.522	-0.584	-2.007	0.001
52	C	98	LEU	0	0.058	0.058	6.213	-0.033	-0.033	0.000	0.000	0.000	0.000
53	C	99	ASP	-1	-0.749	-0.883	9.553	-0.317	-0.317	0.000	0.000	0.000	0.000
54	C	100	THR	0	-0.034	-0.018	12.472	0.013	0.013	0.000	0.000	0.000	0.000
55	C	101	SER	0	-0.033	-0.014	15.398	0.035	0.035	0.000	0.000	0.000	0.000
56	C	102	LYS	1	0.981	0.975	17.363	0.128	0.128	0.000	0.000	0.000	0.000
57	C	103	GLU	-1	-0.892	-0.950	18.185	-0.183	-0.183	0.000	0.000	0.000	0.000
58	C	104	PHE	0	0.046	0.029	14.431	0.001	0.001	0.000	0.000	0.000	0.000
59	C	105	SER	0	0.028	0.016	17.564	0.002	0.002	0.000	0.000	0.000	0.000
60	C	106	ALA	0	-0.024	-0.016	20.061	0.010	0.010	0.000	0.000	0.000	0.000
61	C	107	TYR	0	0.032	-0.006	15.605	0.019	0.019	0.000	0.000	0.000	0.000
62	C	108	VAL	0	-0.015	-0.009	17.669	0.005	0.005	0.000	0.000	0.000	0.000
63	C	109	SER	0	-0.055	-0.037	20.275	0.011	0.011	0.000	0.000	0.000	0.000
64	C	110	GLY	0	0.040	0.028	23.650	0.010	0.010	0.000	0.000	0.000	0.000
65	C	111	LEU	0	0.025	-0.002	18.885	0.010	0.010	0.000	0.000	0.000	0.000
66	C	112	PHE	0	-0.043	-0.028	23.107	0.010	0.010	0.000	0.000	0.000	0.000
67	C	113	GLU	-1	-0.868	-0.936	24.855	-0.110	-0.110	0.000	0.000	0.000	0.000
68	C	114	ILE	0	0.022	0.023	24.732	0.008	0.008	0.000	0.000	0.000	0.000
69	C	115	TYR	0	-0.031	-0.016	24.978	0.006	0.006	0.000	0.000	0.000	0.000
70	C	116	ARG	1	0.848	0.921	27.073	0.120	0.120	0.000	0.000	0.000	0.000
71	C	117	ASP	-1	-0.896	-0.962	30.050	-0.096	-0.096	0.000	0.000	0.000	0.000
72	C	118	LEU	0	-0.054	-0.021	27.815	0.006	0.006	0.000	0.000	0.000	0.000
73	C	119	GLY	0	-0.017	-0.001	31.668	0.005	0.005	0.000	0.000	0.000	0.000
74	C	120	ASP	-1	-0.958	-1.000	33.011	-0.083	-0.083	0.000	0.000	0.000	0.000
75	C	121	ASP	-1	-0.830	-0.897	33.340	-0.079	-0.079	0.000	0.000	0.000	0.000
76	C	122	ARG	1	0.834	0.932	28.606	0.114	0.114	0.000	0.000	0.000	0.000
77	C	123	VAL	0	-0.055	-0.021	29.292	-0.007	-0.007	0.000	0.000	0.000	0.000
78	C	124	PHE	0	0.018	0.011	31.613	0.005	0.005	0.000	0.000	0.000	0.000
79	C	125	ASN	0	-0.068	-0.038	33.320	-0.002	-0.002	0.000	0.000	0.000	0.000
80	C	126	VAL	0	0.099	0.052	34.731	0.003	0.003	0.000	0.000	0.000	0.000
81	C	127	PRO	0	-0.035	-0.024	36.885	0.003	0.003	0.000	0.000	0.000	0.000
82	C	128	THR	0	-0.027	-0.007	39.735	0.004	0.004	0.000	0.000	0.000	0.000
83	C	129	ILE	0	-0.019	-0.008	42.716	0.001	0.001	0.000	0.000	0.000	0.000
84	C	130	GLY	0	0.057	0.008	45.524	-0.002	-0.002	0.000	0.000	0.000	0.000
85	C	131	VAL	0	-0.079	-0.050	47.913	0.002	0.002	0.000	0.000	0.000	0.000
86	C	132	VAL	0	0.009	0.004	45.373	0.002	0.002	0.000	0.000	0.000	0.000
87	C	133	ASN	0	-0.043	0.011	46.618	-0.002	-0.002	0.000	0.000	0.000	0.000
88	C	134	SER	0	0.056	0.015	45.051	-0.002	-0.002	0.000	0.000	0.000	0.000
89	C	135	ASN	0	-0.002	-0.008	43.979	0.000	0.000	0.000	0.000	0.000	0.000
90	C	136	PHE	0	0.072	0.060	38.635	-0.001	-0.001	0.000	0.000	0.000	0.000
91	C	137	ALA	0	0.031	0.021	39.305	-0.003	-0.003	0.000	0.000	0.000	0.000
92	C	138	LYS	1	0.994	0.982	38.452	0.043	0.043	0.000	0.000	0.000	0.000
93	C	139	GLU	-1	-0.961	-1.015	38.853	-0.055	-0.055	0.000	0.000	0.000	0.000
94	C	140	HIS	1	0.804	0.922	32.913	0.081	0.081	0.000	0.000	0.000	0.000
95	C	141	ASN	0	0.001	-0.006	33.913	-0.005	-0.005	0.000	0.000	0.000	0.000
96	C	142	ALA	0	-0.016	0.017	33.885	-0.003	-0.003	0.000	0.000	0.000	0.000
97	C	143	THR	0	0.055	0.019	34.283	-0.002	-0.002	0.000	0.000	0.000	0.000
98	C	144	VAL	0	0.004	0.015	29.067	-0.005	-0.005	0.000	0.000	0.000	0.000
99	C	145	ASN	0	-0.038	-0.055	29.548	-0.010	-0.010	0.000	0.000	0.000	0.000
100	C	146	LEU	0	0.005	0.022	30.106	-0.002	-0.002	0.000	0.000	0.000	0.000
101	C	147	ALA	0	0.010	0.010	28.096	-0.004	-0.004	0.000	0.000	0.000	0.000
102	C	148	MET	0	-0.009	-0.009	22.261	-0.011	-0.011	0.000	0.000	0.000	0.000
103	C	149	GLU	-1	-0.897	-0.960	25.344	-0.091	-0.091	0.000	0.000	0.000	0.000
104	C	150	ALA	0	-0.021	-0.003	26.686	-0.003	-0.003	0.000	0.000	0.000	0.000
105	C	151	ILE	0	-0.018	-0.016	21.198	-0.007	-0.007	0.000	0.000	0.000	0.000
106	C	152	LEU	0	-0.018	-0.014	21.461	-0.013	-0.013	0.000	0.000	0.000	0.000
107	C	153	ASN	0	0.003	0.008	22.723	-0.006	-0.006	0.000	0.000	0.000	0.000
108	C	154	GLU	-1	-0.920	-0.978	22.362	-0.155	-0.155	0.000	0.000	0.000	0.000
109	C	155	LEU	0	-0.025	-0.006	16.117	-0.009	-0.009	0.000	0.000	0.000	0.000
110	C	156	GLU	-1	-0.826	-0.905	19.465	-0.123	-0.123	0.000	0.000	0.000	0.000
111	C	157	VAL	0	-0.036	-0.015	21.762	0.004	0.004	0.000	0.000	0.000	0.000
112	C	158	PHE	0	-0.076	-0.030	14.909	0.001	0.001	0.000	0.000	0.000	0.000
113	C	159	ILE	0	0.033	0.005	16.652	-0.001	-0.001	0.000	0.000	0.000	0.000
114	C	160	GLY	0	-0.001	0.001	18.600	0.008	0.008	0.000	0.000	0.000	0.000
115	C	161	ARG	1	0.902	0.929	21.044	0.144	0.144	0.000	0.000	0.000	0.000
116	C	162	VAL	0	-0.027	-0.001	14.761	0.000	0.000	0.000	0.000	0.000	0.000
117	C	163	LYS	1	0.925	0.977	17.902	0.093	0.093	0.000	0.000	0.000	0.000
118	C	164	ASP	-1	-0.956	-0.958	19.412	-0.086	-0.086	0.000	0.000	0.000	0.000
119	C	165	GLN	0	-0.111	-0.051	19.953	0.012	0.012	0.000	0.000	0.000	0.000
120	C	166	ASP	-1	-0.882	-0.946	16.069	-0.142	-0.142	0.000	0.000	0.000	0.000
121	C	167	GLY	0	-0.011	0.001	15.914	0.018	0.018	0.000	0.000	0.000	0.000
122	C	168	ARG	1	0.834	0.901	5.758	0.473	0.473	0.000	0.000	0.000	0.000
123	C	169	VAL	0	0.150	0.074	12.686	-0.031	-0.031	0.000	0.000	0.000	0.000
124	C	170	ASN	0	-0.086	-0.061	6.883	-0.107	-0.107	0.000	0.000	0.000	0.000
125	C	171	ARG	1	0.879	0.938	9.194	0.466	0.466	0.000	0.000	0.000	0.000
126	C	172	PHE	0	0.019	0.022	10.204	-0.017	-0.017	0.000	0.000	0.000	0.000
127	C	173	TYR	0	0.052	0.027	9.718	0.018	0.018	0.000	0.000	0.000	0.000
128	C	174	GLU	-1	-0.838	-0.927	5.649	-1.023	-1.023	0.000	0.000	0.000	0.000
129	C	175	LEU	0	0.000	-0.006	10.185	0.002	0.002	0.000	0.000	0.000	0.000
130	C	176	GLU	-1	-0.896	-0.945	13.179	-0.118	-0.118	0.000	0.000	0.000	0.000
131	C	177	GLU	-1	-0.854	-0.924	10.172	-0.297	-0.297	0.000	0.000	0.000	0.000
132	C	178	SER	0	-0.012	-0.028	11.598	0.016	0.016	0.000	0.000	0.000	0.000
133	C	179	LEU	0	0.011	0.010	14.056	0.020	0.020	0.000	0.000	0.000	0.000
134	C	180	THR	0	-0.001	0.008	16.997	0.030	0.030	0.000	0.000	0.000	0.000
135	C	181	VAL	0	-0.016	-0.023	14.841	0.021	0.021	0.000	0.000	0.000	0.000
136	C	182	LEU	0	0.020	0.012	17.829	0.015	0.015	0.000	0.000	0.000	0.000
137	C	183	ASN	0	-0.006	0.000	19.877	0.017	0.017	0.000	0.000	0.000	0.000
138	C	184	CYS	0	-0.017	0.014	21.136	0.013	0.013	0.000	0.000	0.000	0.000
139	C	185	LEU	0	0.024	0.008	20.844	0.010	0.010	0.000	0.000	0.000	0.000
140	C	186	ARG	1	0.923	0.950	23.139	0.094	0.094	0.000	0.000	0.000	0.000
141	C	187	THR	0	-0.010	-0.010	25.852	0.010	0.010	0.000	0.000	0.000	0.000
142	C	188	MET	0	-0.054	-0.017	25.966	0.010	0.010	0.000	0.000	0.000	0.000
143	C	189	TYR	0	-0.053	-0.020	25.867	0.006	0.006	0.000	0.000	0.000	0.000
144	C	190	PHE	0	-0.101	-0.060	25.266	0.000	0.000	0.000	0.000	0.000	0.000
145	C	191	ILE	0	0.045	0.017	29.596	0.000	0.000	0.000	0.000	0.000	0.000
146	C	192	LEU	0	-0.005	-0.001	32.559	0.003	0.003	0.000	0.000	0.000	0.000
147	C	193	ASP	-1	-0.814	-0.888	33.530	-0.064	-0.064	0.000	0.000	0.000	0.000
148	C	194	GLY	0	-0.034	-0.016	33.838	0.002	0.002	0.000	0.000	0.000	0.000
149	C	195	GLN	0	-0.034	0.003	35.225	0.004	0.004	0.000	0.000	0.000	0.000
150	C	196	ASP	-1	-0.768	-0.869	36.329	-0.032	-0.032	0.000	0.000	0.000	0.000
151	C	197	VAL	0	0.029	-0.012	35.453	-0.001	-0.001	0.000	0.000	0.000	0.000
152	C	198	GLU	-1	-1.037	-1.030	37.856	-0.024	-0.024	0.000	0.000	0.000	0.000
153	C	199	GLU	-1	-0.989	-0.976	38.918	-0.040	-0.040	0.000	0.000	0.000	0.000
154	C	200	ASN	0	-0.020	-0.025	37.158	0.001	0.001	0.000	0.000	0.000	0.000
155	C	201	ARG	1	0.881	0.964	37.447	0.025	0.025	0.000	0.000	0.000	0.000
156	C	202	SER	0	0.031	0.007	37.252	-0.001	-0.001	0.000	0.000	0.000	0.000
157	C	203	GLU	-1	-0.835	-0.917	33.167	-0.066	-0.066	0.000	0.000	0.000	0.000
158	C	204	PHE	0	0.020	0.016	31.205	-0.002	-0.002	0.000	0.000	0.000	0.000
159	C	205	ILE	0	-0.025	-0.029	32.059	-0.001	-0.001	0.000	0.000	0.000	0.000
160	C	206	GLU	-1	-0.949	-0.959	31.992	-0.058	-0.058	0.000	0.000	0.000	0.000
161	C	207	SER	0	0.014	-0.027	27.718	-0.005	-0.005	0.000	0.000	0.000	0.000
162	C	208	LEU	0	-0.031	-0.012	27.731	-0.004	-0.004	0.000	0.000	0.000	0.000
163	C	209	LEU	0	-0.021	-0.018	27.937	0.000	0.000	0.000	0.000	0.000	0.000
164	C	210	ASN	0	-0.008	0.006	25.296	0.002	0.002	0.000	0.000	0.000	0.000
165	C	211	TRP	0	-0.042	-0.034	20.922	0.002	0.002	0.000	0.000	0.000	0.000
166	C	212	ILE	0	-0.009	-0.011	23.381	-0.003	-0.003	0.000	0.000	0.000	0.000
167	C	213	ASN	0	-0.044	-0.010	24.596	0.007	0.007	0.000	0.000	0.000	0.000
168	C	214	ARG	1	0.867	0.921	22.096	0.104	0.104	0.000	0.000	0.000	0.000
169	C	215	SER	0	-0.072	-0.012	19.617	-0.008	-0.008	0.000	0.000	0.000	0.000
170	C	216	ASP	-1	-0.824	-0.912	18.851	-0.033	-0.033	0.000	0.000	0.000	0.000
171	C	217	GLY	0	-0.013	-0.011	20.963	-0.002	-0.002	0.000	0.000	0.000	0.000
172	C	218	GLU	-1	-1.010	-0.986	23.148	0.026	0.026	0.000	0.000	0.000	0.000
173	C	219	PRO	0	-0.076	-0.043	25.755	-0.004	-0.004	0.000	0.000	0.000	0.000
174	C	220	ASP	-1	-0.738	-0.883	25.758	0.002	0.002	0.000	0.000	0.000	0.000
175	C	221	GLU	-1	-0.953	-0.994	27.820	-0.014	-0.014	0.000	0.000	0.000	0.000
176	C	222	GLU	-1	-0.978	-0.973	26.444	0.016	0.016	0.000	0.000	0.000	0.000
177	C	223	TYR	0	-0.035	-0.068	29.061	0.009	0.009	0.000	0.000	0.000	0.000
178	C	224	ILE	0	-0.010	0.010	30.991	0.002	0.002	0.000	0.000	0.000	0.000
179	C	225	GLU	-1	-0.898	-0.982	34.094	0.003	0.003	0.000	0.000	0.000	0.000
180	C	226	GLN	0	-0.039	0.011	30.342	0.002	0.002	0.000	0.000	0.000	0.000
181	C	227	VAL	0	-0.028	-0.014	34.276	0.004	0.004	0.000	0.000	0.000	0.000
182	C	228	PHE	0	-0.080	-0.041	36.943	0.000	0.000	0.000	0.000	0.000	0.000
183	C	229	SER	0	-0.009	0.006	37.759	-0.001	-0.001	0.000	0.000	0.000	0.000
184	C	230	VAL	0	-0.026	-0.018	36.670	0.001	0.001	0.000	0.000	0.000	0.000
185	C	231	LYS	1	0.896	0.937	37.907	-0.029	-0.029	0.000	0.000	0.000	0.000
186	C	232	ASP	-1	-0.837	-0.883	42.447	0.016	0.016	0.000	0.000	0.000	0.000
187	C	233	SER	0	-0.041	-0.044	44.657	0.000	0.000	0.000	0.000	0.000	0.000
188	C	234	THR	0	-0.068	-0.031	41.722	0.001	0.001	0.000	0.000	0.000	0.000
189	C	235	ALA	0	0.020	0.039	42.925	0.003	0.003	0.000	0.000	0.000	0.000
190	C	236	GLY	0	-0.037	-0.029	44.212	0.001	0.001	0.000	0.000	0.000	0.000
191	C	237	LYS	1	0.845	0.907	44.993	-0.026	-0.026	0.000	0.000	0.000	0.000
192	C	238	LYS	1	0.967	0.988	47.344	-0.016	-0.016	0.000	0.000	0.000	0.000
193	C	239	VAL	0	0.069	0.043	47.320	0.000	0.000	0.000	0.000	0.000	0.000
194	C	240	PHE	0	-0.024	-0.002	41.205	0.002	0.002	0.000	0.000	0.000	0.000
195	C	241	GLU	-1	-0.850	-0.925	44.546	0.012	0.012	0.000	0.000	0.000	0.000
196	C	242	THR	0	-0.052	-0.017	39.843	0.003	0.003	0.000	0.000	0.000	0.000
197	C	243	GLN	0	-0.005	-0.033	38.365	0.000	0.000	0.000	0.000	0.000	0.000
198	C	244	TYR	0	-0.017	-0.027	34.211	0.001	0.001	0.000	0.000	0.000	0.000
199	C	245	PHE	0	0.079	0.049	36.914	0.000	0.000	0.000	0.000	0.000	0.000
200	C	246	TRP	0	0.089	0.043	38.651	-0.002	-0.002	0.000	0.000	0.000	0.000
201	C	247	LYS	1	0.911	0.976	34.202	-0.036	-0.036	0.000	0.000	0.000	0.000
202	C	248	LEU	0	0.049	0.020	32.595	-0.001	-0.001	0.000	0.000	0.000	0.000
203	C	249	LEU	0	-0.016	0.023	35.096	-0.003	-0.003	0.000	0.000	0.000	0.000
204	C	250	ASN	0	0.007	-0.023	36.501	-0.005	-0.005	0.000	0.000	0.000	0.000
205	C	251	GLN	0	0.003	0.022	28.462	0.000	0.000	0.000	0.000	0.000	0.000
206	C	252	LEU	0	0.003	0.001	32.667	-0.004	-0.004	0.000	0.000	0.000	0.000
207	C	253	VAL	0	-0.002	0.000	34.183	-0.004	-0.004	0.000	0.000	0.000	0.000
208	C	254	LEU	0	-0.049	-0.007	32.584	-0.003	-0.003	0.000	0.000	0.000	0.000
209	C	255	ARG	1	0.837	0.909	24.863	0.019	0.019	0.000	0.000	0.000	0.000
210	C	256	GLY	0	0.037	0.007	31.553	-0.005	-0.005	0.000	0.000	0.000	0.000
211	C	257	LEU	0	-0.040	0.013	30.108	-0.001	-0.001	0.000	0.000	0.000	0.000
212	C	258	LEU	0	-0.009	-0.032	34.418	0.003	0.003	0.000	0.000	0.000	0.000
213	C	259	SER	0	-0.007	-0.004	37.326	0.002	0.002	0.000	0.000	0.000	0.000
214	C	260	GLN	0	0.063	0.019	31.738	0.000	0.000	0.000	0.000	0.000	0.000
215	C	261	ALA	0	0.009	0.015	37.281	0.003	0.003	0.000	0.000	0.000	0.000
216	C	262	ILE	0	0.003	-0.007	38.718	0.002	0.002	0.000	0.000	0.000	0.000
217	C	263	GLY	0	0.030	0.020	40.870	0.002	0.002	0.000	0.000	0.000	0.000
218	C	264	CYS	0	-0.059	-0.041	38.030	0.002	0.002	0.000	0.000	0.000	0.000
219	C	265	ILE	0	0.036	0.022	40.808	0.002	0.002	0.000	0.000	0.000	0.000
220	C	266	GLU	-1	-1.038	-1.014	44.125	-0.007	-0.007	0.000	0.000	0.000	0.000
221	C	267	ARG	1	0.889	0.952	40.785	0.002	0.002	0.000	0.000	0.000	0.000
222	C	268	SER	0	-0.041	-0.018	44.844	0.000	0.000	0.000	0.000	0.000	0.000
223	C	269	ASP	-1	-0.818	-0.949	46.901	0.008	0.008	0.000	0.000	0.000	0.000
224	C	270	LEU	0	0.011	0.020	48.667	0.000	0.000	0.000	0.000	0.000	0.000
225	C	271	LEU	0	-0.025	-0.026	50.106	0.000	0.000	0.000	0.000	0.000	0.000
226	C	272	PRO	0	-0.014	0.002	51.230	0.000	0.000	0.000	0.000	0.000	0.000
227	C	273	TYR	0	0.060	0.040	52.256	0.000	0.000	0.000	0.000	0.000	0.000
228	C	274	LEU	0	0.020	0.022	50.605	0.000	0.000	0.000	0.000	0.000	0.000
229	C	275	SER	0	-0.030	-0.002	54.567	0.000	0.000	0.000	0.000	0.000	0.000
230	C	276	ASP	-1	-1.006	-0.978	57.030	0.004	0.004	0.000	0.000	0.000	0.000
231	C	277	THR	0	-0.125	-0.082	56.387	0.000	0.000	0.000	0.000	0.000	0.000
232	C	278	CYS	0	-0.070	0.023	56.502	0.000	0.000	0.000	0.000	0.000	0.000
233	C	279	ALA	0	0.049	0.013	57.190	0.000	0.000	0.000	0.000	0.000	0.000
234	C	280	VAL	0	0.024	0.010	58.123	-0.001	-0.001	0.000	0.000	0.000	0.000
235	C	281	SER	0	-0.009	-0.034	53.191	0.000	0.000	0.000	0.000	0.000	0.000
236	C	282	PHE	0	0.014	0.009	53.087	0.000	0.000	0.000	0.000	0.000	0.000
237	C	283	ASP	-1	-0.889	-0.952	53.740	-0.001	-0.001	0.000	0.000	0.000	0.000
238	C	284	ALA	0	0.002	0.028	51.606	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	285	VAL	0	-0.006	-0.019	47.843	-0.001	-0.001	0.000	0.000	0.000	0.000
240	C	286	SER	0	-0.003	0.000	48.903	-0.001	-0.001	0.000	0.000	0.000	0.000
241	C	287	ASP	-1	-0.897	-0.963	50.171	-0.004	-0.004	0.000	0.000	0.000	0.000
242	C	288	SER	0	-0.033	-0.019	47.157	-0.001	-0.001	0.000	0.000	0.000	0.000
243	C	289	ILE	0	-0.006	-0.007	45.555	-0.002	-0.002	0.000	0.000	0.000	0.000
244	C	290	GLU	-1	-0.937	-0.964	46.402	-0.013	-0.013	0.000	0.000	0.000	0.000
245	C	291	LEU	0	0.008	-0.005	46.806	-0.002	-0.002	0.000	0.000	0.000	0.000
246	C	292	LEU	0	-0.010	0.006	41.202	-0.002	-0.002	0.000	0.000	0.000	0.000
247	C	293	LYS	1	0.907	0.954	42.914	0.009	0.009	0.000	0.000	0.000	0.000
248	C	294	GLN	0	-0.103	-0.036	44.798	-0.002	-0.002	0.000	0.000	0.000	0.000
249	C	295	TYR	0	-0.070	-0.072	38.524	-0.001	-0.001	0.000	0.000	0.000	0.000
250	C	296	PRO	0	-0.036	-0.027	42.079	-0.002	-0.002	0.000	0.000	0.000	0.000
251	C	297	LYS	1	0.966	0.979	36.753	0.032	0.032	0.000	0.000	0.000	0.000
252	C	298	ASP	-1	-0.841	-0.903	39.846	-0.036	-0.036	0.000	0.000	0.000	0.000
253	C	299	SER	0	0.018	0.007	42.400	0.000	0.000	0.000	0.000	0.000	0.000
254	C	300	SER	0	0.048	-0.002	42.363	0.001	0.001	0.000	0.000	0.000	0.000
255	C	301	SER	0	-0.029	-0.007	44.312	0.002	0.002	0.000	0.000	0.000	0.000
256	C	302	THR	0	0.051	0.011	46.388	0.001	0.001	0.000	0.000	0.000	0.000
257	C	303	PHE	0	0.049	0.031	41.604	0.001	0.001	0.000	0.000	0.000	0.000
258	C	304	ARG	1	0.943	0.984	45.268	0.016	0.016	0.000	0.000	0.000	0.000
259	C	305	GLU	-1	-0.989	-1.012	47.499	-0.013	-0.013	0.000	0.000	0.000	0.000
260	C	306	TRP	0	0.020	0.008	42.574	0.001	0.001	0.000	0.000	0.000	0.000
261	C	307	LYS	1	0.923	0.964	43.519	0.009	0.009	0.000	0.000	0.000	0.000
262	C	308	ASN	0	-0.051	-0.018	46.775	0.003	0.003	0.000	0.000	0.000	0.000
263	C	309	LEU	0	0.016	-0.002	50.452	0.002	0.002	0.000	0.000	0.000	0.000
264	C	310	VAL	0	0.032	0.033	45.301	0.001	0.001	0.000	0.000	0.000	0.000
265	C	311	LEU	0	-0.005	-0.009	47.060	0.002	0.002	0.000	0.000	0.000	0.000
266	C	312	LYS	1	0.895	0.960	49.895	0.006	0.006	0.000	0.000	0.000	0.000
267	C	313	LEU	0	0.013	0.012	49.544	0.001	0.001	0.000	0.000	0.000	0.000
268	C	314	SER	0	0.009	-0.001	48.601	0.001	0.001	0.000	0.000	0.000	0.000
269	C	315	GLN	0	-0.029	-0.004	50.711	0.001	0.001	0.000	0.000	0.000	0.000
270	C	316	ALA	0	-0.046	-0.027	53.854	0.001	0.001	0.000	0.000	0.000	0.000
271	C	317	PHE	0	0.004	-0.004	51.748	0.001	0.001	0.000	0.000	0.000	0.000
272	C	318	GLY	0	0.031	0.023	52.976	0.001	0.001	0.000	0.000	0.000	0.000
273	C	319	SER	0	-0.086	-0.032	53.843	0.001	0.001	0.000	0.000	0.000	0.000
274	C	320	SER	0	-0.005	-0.016	57.515	-0.001	-0.001	0.000	0.000	0.000	0.000
275	C	321	ALA	0	-0.010	-0.008	58.799	0.001	0.001	0.000	0.000	0.000	0.000
276	C	322	THR	0	-0.014	-0.004	55.964	0.000	0.000	0.000	0.000	0.000	0.000
277	C	323	ASP	-1	-0.909	-0.972	58.059	0.008	0.008	0.000	0.000	0.000	0.000
278	C	324	ILE	0	0.024	-0.004	52.473	0.000	0.000	0.000	0.000	0.000	0.000
279	C	325	SER	0	-0.040	-0.024	51.784	0.001	0.001	0.000	0.000	0.000	0.000
280	C	326	GLY	0	0.003	-0.004	52.731	0.000	0.000	0.000	0.000	0.000	0.000
281	C	327	GLU	-1	-0.892	-0.953	46.424	0.023	0.023	0.000	0.000	0.000	0.000
282	C	328	LEU	0	0.005	-0.003	47.791	0.000	0.000	0.000	0.000	0.000	0.000
283	C	329	ARG	1	0.881	0.961	49.293	-0.010	-0.010	0.000	0.000	0.000	0.000
284	C	330	ASP	-1	-0.815	-0.928	47.158	0.015	0.015	0.000	0.000	0.000	0.000
285	C	331	TYR	0	-0.096	-0.046	43.335	0.000	0.000	0.000	0.000	0.000	0.000
286	C	332	ILE	0	0.027	0.023	44.718	-0.001	-0.001	0.000	0.000	0.000	0.000
287	C	333	GLU	-1	-0.946	-0.965	46.855	0.008	0.008	0.000	0.000	0.000	0.000
288	C	334	ASP	-1	-0.840	-0.924	42.269	0.014	0.014	0.000	0.000	0.000	0.000
289	C	335	PHE	0	0.004	0.010	40.899	-0.001	-0.001	0.000	0.000	0.000	0.000
290	C	336	LEU	0	0.009	-0.008	42.930	-0.002	-0.002	0.000	0.000	0.000	0.000
291	C	337	LEU	0	-0.070	-0.036	43.565	-0.001	-0.001	0.000	0.000	0.000	0.000
292	C	338	VAL	0	-0.034	-0.026	37.931	-0.001	-0.001	0.000	0.000	0.000	0.000
293	C	339	ILE	0	0.004	0.012	40.268	-0.002	-0.002	0.000	0.000	0.000	0.000
294	C	340	GLY	0	-0.004	0.003	41.982	-0.002	-0.002	0.000	0.000	0.000	0.000
295	C	341	GLY	0	0.021	0.005	40.306	-0.001	-0.001	0.000	0.000	0.000	0.000
296	C	342	ASN	0	-0.058	-0.034	41.041	0.002	0.002	0.000	0.000	0.000	0.000
297	C	343	GLN	0	0.081	0.032	38.524	0.000	0.000	0.000	0.000	0.000	0.000
298	C	344	ARG	1	0.915	0.955	37.908	-0.022	-0.022	0.000	0.000	0.000	0.000
299	C	345	LYS	1	0.934	0.965	38.452	-0.014	-0.014	0.000	0.000	0.000	0.000
300	C	346	ILE	0	0.027	0.031	34.379	0.002	0.002	0.000	0.000	0.000	0.000
301	C	347	LEU	0	0.016	0.022	32.442	0.000	0.000	0.000	0.000	0.000	0.000
302	C	348	GLN	0	-0.070	-0.024	33.567	0.001	0.001	0.000	0.000	0.000	0.000
303	C	349	TYR	0	-0.138	-0.099	34.766	0.004	0.004	0.000	0.000	0.000	0.000
304	C	350	SER	0	0.020	0.013	30.176	-0.005	-0.005	0.000	0.000	0.000	0.000
305	C	351	ARG	1	0.893	0.955	22.860	-0.014	-0.014	0.000	0.000	0.000	0.000
306	C	352	THR	0	-0.012	-0.008	23.343	0.009	0.009	0.000	0.000	0.000	0.000
307	C	353	TRP	0	0.055	0.030	20.771	-0.008	-0.008	0.000	0.000	0.000	0.000
308	C	354	TYR	0	0.062	0.016	21.116	-0.004	-0.004	0.000	0.000	0.000	0.000
309	C	355	GLU	-1	-0.772	-0.875	25.846	0.000	0.000	0.000	0.000	0.000	0.000
310	C	356	SER	0	-0.003	-0.006	28.671	0.000	0.000	0.000	0.000	0.000	0.000
311	C	357	PHE	0	-0.020	-0.011	27.975	-0.002	-0.002	0.000	0.000	0.000	0.000
312	C	358	CYS	0	0.003	0.016	28.930	-0.004	-0.004	0.000	0.000	0.000	0.000
313	C	359	GLY	0	0.052	0.020	30.697	0.000	0.000	0.000	0.000	0.000	0.000
314	C	360	PHE	0	-0.086	-0.045	32.539	0.001	0.001	0.000	0.000	0.000	0.000
315	C	361	LEU	0	0.010	0.006	31.320	0.000	0.000	0.000	0.000	0.000	0.000
316	C	362	LEU	0	0.000	0.023	33.363	-0.001	-0.001	0.000	0.000	0.000	0.000
317	C	363	TYR	0	-0.038	-0.025	35.947	0.000	0.000	0.000	0.000	0.000	0.000
318	C	364	TYR	0	-0.052	-0.018	38.497	0.002	0.002	0.000	0.000	0.000	0.000
319	C	365	ILE	0	-0.075	-0.034	39.071	0.000	0.000	0.000	0.000	0.000	0.000
320	C	366	PRO	0	-0.001	0.030	37.459	0.000	0.000	0.000	0.000	0.000	0.000
321	C	367	SER	0	0.003	-0.020	37.687	-0.001	-0.001	0.000	0.000	0.000	0.000
322	C	368	LEU	0	0.042	0.009	31.705	0.002	0.002	0.000	0.000	0.000	0.000
323	C	369	GLU	-1	-0.960	-0.956	34.311	-0.024	-0.024	0.000	0.000	0.000	0.000
324	C	370	LEU	0	-0.019	-0.018	36.142	0.003	0.003	0.000	0.000	0.000	0.000
325	C	371	SER	0	-0.032	-0.012	30.495	0.003	0.003	0.000	0.000	0.000	0.000
326	C	372	ALA	0	0.045	0.020	31.038	0.002	0.002	0.000	0.000	0.000	0.000
327	C	373	GLU	-1	-0.903	-0.960	31.721	0.006	0.006	0.000	0.000	0.000	0.000
328	C	374	TYR	0	-0.015	-0.038	32.075	0.005	0.005	0.000	0.000	0.000	0.000
329	C	375	LEU	0	0.016	0.044	25.134	0.005	0.005	0.000	0.000	0.000	0.000
330	C	376	GLN	0	-0.024	0.001	28.685	0.004	0.004	0.000	0.000	0.000	0.000
331	C	377	MET	0	-0.024	-0.021	30.604	0.006	0.006	0.000	0.000	0.000	0.000
332	C	378	SER	0	-0.043	-0.082	28.435	0.004	0.004	0.000	0.000	0.000	0.000
333	C	379	LEU	0	-0.019	-0.004	23.813	0.005	0.005	0.000	0.000	0.000	0.000
334	C	380	GLU	-1	-1.023	-0.995	27.481	0.038	0.038	0.000	0.000	0.000	0.000
335	C	381	ALA	0	-0.090	-0.028	30.396	0.006	0.006	0.000	0.000	0.000	0.000
336	C	382	ASN	0	-0.075	-0.044	26.081	0.002	0.002	0.000	0.000	0.000	0.000
337	C	383	VAL	0	-0.005	-0.004	21.846	-0.007	-0.007	0.000	0.000	0.000	0.000
338	C	384	VAL	0	-0.003	-0.003	18.586	-0.003	-0.003	0.000	0.000	0.000	0.000
339	C	385	ASP	-1	-0.873	-0.936	17.483	0.118	0.118	0.000	0.000	0.000	0.000
340	C	386	ILE	0	-0.085	-0.056	13.012	-0.008	-0.008	0.000	0.000	0.000	0.000
341	C	387	THR	0	-0.066	-0.022	13.002	0.044	0.044	0.000	0.000	0.000	0.000
342	C	388	ASN	0	-0.074	-0.038	12.005	-0.023	-0.023	0.000	0.000	0.000	0.000
343	C	389	ASP	-1	-0.892	-0.948	8.771	-0.355	-0.355	0.000	0.000	0.000	0.000
344	C	390	TRP	0	0.016	-0.010	11.619	-0.014	-0.014	0.000	0.000	0.000	0.000
345	C	391	GLU	-1	-0.751	-0.881	14.711	0.014	0.014	0.000	0.000	0.000	0.000
346	C	392	GLN	0	-0.017	-0.010	15.450	0.025	0.025	0.000	0.000	0.000	0.000
347	C	393	PRO	0	0.022	0.005	13.996	0.006	0.006	0.000	0.000	0.000	0.000
348	C	394	CYS	0	0.001	0.011	17.074	0.005	0.005	0.000	0.000	0.000	0.000
349	C	395	VAL	0	0.022	0.016	20.042	0.009	0.009	0.000	0.000	0.000	0.000
350	C	396	ASP	-1	-0.895	-0.952	18.323	-0.069	-0.069	0.000	0.000	0.000	0.000
351	C	397	ILE	0	-0.041	-0.020	19.684	0.004	0.004	0.000	0.000	0.000	0.000
352	C	398	ILE	0	-0.011	-0.011	22.741	0.007	0.007	0.000	0.000	0.000	0.000
353	C	399	SER	0	-0.107	-0.054	24.101	0.007	0.007	0.000	0.000	0.000	0.000
354	C	400	GLY	0	0.031	0.021	26.104	0.006	0.006	0.000	0.000	0.000	0.000
355	C	401	LYS	1	0.843	0.929	20.967	0.037	0.037	0.000	0.000	0.000	0.000
356	C	402	ILE	0	0.104	0.042	21.567	-0.010	-0.010	0.000	0.000	0.000	0.000
357	C	403	HIS	0	0.011	-0.005	19.894	-0.024	-0.024	0.000	0.000	0.000	0.000
358	C	404	SER	0	-0.065	-0.032	17.679	-0.018	-0.018	0.000	0.000	0.000	0.000
359	C	405	ILE	0	0.062	0.041	15.751	-0.007	-0.007	0.000	0.000	0.000	0.000
360	C	406	LEU	0	-0.019	-0.009	14.246	-0.044	-0.044	0.000	0.000	0.000	0.000
361	C	407	PRO	0	-0.013	-0.007	12.423	-0.056	-0.056	0.000	0.000	0.000	0.000
362	C	408	VAL	0	0.052	0.027	9.952	-0.122	-0.122	0.000	0.000	0.000	0.000
363	C	409	MET	0	0.023	0.007	9.516	-0.103	-0.103	0.000	0.000	0.000	0.000
364	C	410	GLU	-1	-0.995	-0.996	9.918	-0.587	-0.587	0.000	0.000	0.000	0.000
365	C	411	SER	0	-0.081	-0.034	5.448	-0.206	-0.206	0.000	0.000	0.000	0.000
366	C	412	LEU	0	-0.040	0.004	5.834	-0.282	-0.282	0.000	0.000	0.000	0.000
367	C	413	ASP	-1	-0.753	-0.868	8.088	-0.468	-0.468	0.000	0.000	0.000	0.000
368	C	414	SER	0	0.019	0.027	10.121	0.072	0.072	0.000	0.000	0.000	0.000
369	C	415	CYS	0	-0.049	-0.004	11.641	0.074	0.074	0.000	0.000	0.000	0.000
370	C	416	THR	0	0.059	0.004	14.045	0.052	0.052	0.000	0.000	0.000	0.000
371	C	417	ALA	0	-0.016	0.019	12.831	0.043	0.043	0.000	0.000	0.000	0.000
372	C	418	ALA	0	0.010	0.008	14.906	0.042	0.042	0.000	0.000	0.000	0.000
373	C	419	PHE	0	0.027	-0.011	17.265	0.035	0.035	0.000	0.000	0.000	0.000
374	C	420	THR	0	0.010	0.017	17.635	0.031	0.031	0.000	0.000	0.000	0.000
375	C	421	ALA	0	0.017	-0.010	18.494	0.025	0.025	0.000	0.000	0.000	0.000
376	C	422	MET	0	-0.067	-0.012	20.284	0.026	0.026	0.000	0.000	0.000	0.000
377	C	423	ILE	0	0.034	0.014	22.924	0.016	0.016	0.000	0.000	0.000	0.000
378	C	424	CYS	0	-0.023	-0.005	22.145	0.015	0.015	0.000	0.000	0.000	0.000
379	C	425	GLU	-1	-0.911	-0.954	24.679	-0.130	-0.130	0.000	0.000	0.000	0.000
380	C	426	ALA	0	-0.026	-0.003	26.529	0.011	0.011	0.000	0.000	0.000	0.000
381	C	427	LYS	1	0.807	0.896	27.763	0.091	0.091	0.000	0.000	0.000	0.000
382	C	428	GLY	0	-0.028	0.008	28.853	0.008	0.008	0.000	0.000	0.000	0.000
383	C	429	LEU	0	-0.053	-0.034	25.793	0.006	0.006	0.000	0.000	0.000	0.000
384	C	430	ILE	0	-0.062	-0.026	22.350	-0.001	-0.001	0.000	0.000	0.000	0.000
385	C	431	GLU	-1	-0.925	-0.964	26.157	-0.080	-0.080	0.000	0.000	0.000	0.000
386	C	432	ASN	0	-0.023	-0.029	27.442	-0.007	-0.007	0.000	0.000	0.000	0.000
387	C	433	ILE	0	0.038	0.027	27.746	0.006	0.006	0.000	0.000	0.000	0.000
388	C	434	PHE	0	-0.095	-0.023	28.404	0.007	0.007	0.000	0.000	0.000	0.000
389	C	435	GLU	-1	-0.912	-0.963	30.395	-0.054	-0.054	0.000	0.000	0.000	0.000
390	C	436	GLY	0	-0.086	-0.025	33.295	0.006	0.006	0.000	0.000	0.000	0.000
391	C	451	LEU	0	-0.034	-0.042	29.995	-0.001	-0.001	0.000	0.000	0.000	0.000
392	C	452	GLU	-1	-0.999	-0.995	32.049	-0.074	-0.074	0.000	0.000	0.000	0.000
393	C	453	ASP	-1	-0.854	-0.955	27.771	-0.130	-0.130	0.000	0.000	0.000	0.000
394	C	454	LEU	0	-0.055	-0.023	24.798	0.001	0.001	0.000	0.000	0.000	0.000
395	C	455	PHE	0	0.016	0.027	17.055	0.008	0.008	0.000	0.000	0.000	0.000
396	C	456	SER	0	-0.035	-0.019	22.242	0.001	0.001	0.000	0.000	0.000	0.000
397	C	457	TYR	0	0.020	0.000	22.885	-0.004	-0.004	0.000	0.000	0.000	0.000
398	C	458	ARG	1	0.928	0.960	23.986	0.104	0.104	0.000	0.000	0.000	0.000
399	C	459	ASN	0	-0.010	-0.004	26.142	0.018	0.018	0.000	0.000	0.000	0.000
400	C	460	GLY	0	0.084	0.039	25.441	0.000	0.000	0.000	0.000	0.000	0.000
401	C	461	MET	0	0.013	0.005	16.841	-0.001	-0.001	0.000	0.000	0.000	0.000
402	C	462	ALA	0	0.065	0.034	20.205	-0.026	-0.026	0.000	0.000	0.000	0.000
403	C	463	SER	0	-0.012	-0.016	21.463	-0.017	-0.017	0.000	0.000	0.000	0.000
404	C	464	TYR	0	-0.060	-0.020	16.408	-0.016	-0.016	0.000	0.000	0.000	0.000
405	C	465	MET	0	0.054	0.031	14.584	-0.001	-0.001	0.000	0.000	0.000	0.000
406	C	466	LEU	0	0.015	0.021	17.559	-0.025	-0.025	0.000	0.000	0.000	0.000
407	C	467	ASN	0	-0.017	-0.023	19.818	-0.003	-0.003	0.000	0.000	0.000	0.000
408	C	468	SER	0	-0.017	-0.008	15.412	-0.005	-0.005	0.000	0.000	0.000	0.000
409	C	469	PHE	0	0.040	0.028	14.347	-0.008	-0.008	0.000	0.000	0.000	0.000
410	C	470	ALA	0	-0.002	-0.001	16.605	0.001	0.001	0.000	0.000	0.000	0.000
411	C	471	PHE	0	-0.016	-0.030	17.815	0.009	0.009	0.000	0.000	0.000	0.000
412	C	472	GLU	-1	-0.921	-0.954	11.399	-0.587	-0.587	0.000	0.000	0.000	0.000
413	C	473	LEU	0	-0.024	-0.016	15.434	-0.002	-0.002	0.000	0.000	0.000	0.000
414	C	474	CYS	0	-0.054	-0.009	17.690	0.018	0.018	0.000	0.000	0.000	0.000
415	C	475	SER	0	-0.001	0.013	15.868	0.018	0.018	0.000	0.000	0.000	0.000
416	C	476	LEU	0	-0.009	0.000	14.318	-0.008	-0.008	0.000	0.000	0.000	0.000
417	C	477	GLY	0	-0.030	-0.030	17.090	0.012	0.012	0.000	0.000	0.000	0.000
418	C	478	ASP	-1	-0.819	-0.899	20.279	-0.174	-0.174	0.000	0.000	0.000	0.000
419	C	479	LYS	1	0.847	0.908	21.800	0.113	0.113	0.000	0.000	0.000	0.000
420	C	480	GLU	-1	-0.922	-0.968	23.897	-0.126	-0.126	0.000	0.000	0.000	0.000
421	C	481	LEU	0	0.018	0.014	19.094	0.001	0.001	0.000	0.000	0.000	0.000
422	C	482	TRP	0	-0.001	0.011	22.422	0.000	0.000	0.000	0.000	0.000	0.000
423	C	483	PRO	0	0.002	-0.010	24.431	0.001	0.001	0.000	0.000	0.000	0.000
424	C	484	VAL	0	0.039	0.042	21.907	0.005	0.005	0.000	0.000	0.000	0.000
425	C	485	ALA	0	0.002	0.012	21.742	-0.001	-0.001	0.000	0.000	0.000	0.000
426	C	486	ILE	0	-0.021	-0.024	23.018	0.004	0.004	0.000	0.000	0.000	0.000
427	C	487	GLY	0	0.023	0.007	26.502	0.008	0.008	0.000	0.000	0.000	0.000
428	C	488	LEU	0	0.002	-0.010	20.918	0.009	0.009	0.000	0.000	0.000	0.000
429	C	489	ILE	0	-0.001	0.010	23.589	0.006	0.006	0.000	0.000	0.000	0.000
430	C	490	ALA	0	-0.064	-0.038	26.079	0.010	0.010	0.000	0.000	0.000	0.000
431	C	491	LEU	0	-0.034	-0.021	28.400	0.011	0.011	0.000	0.000	0.000	0.000
432	C	492	SER	0	0.026	0.042	26.432	0.001	0.001	0.000	0.000	0.000	0.000
433	C	493	ALA	0	0.013	0.014	27.857	0.009	0.009	0.000	0.000	0.000	0.000
434	C	494	THR	0	-0.013	0.002	28.259	0.004	0.004	0.000	0.000	0.000	0.000
435	C	495	GLY	0	0.050	0.025	29.318	-0.008	-0.008	0.000	0.000	0.000	0.000
436	C	496	THR	0	-0.007	-0.011	31.095	0.002	0.002	0.000	0.000	0.000	0.000
437	C	497	ARG	1	0.979	1.002	33.094	0.082	0.082	0.000	0.000	0.000	0.000
438	C	498	SER	0	-0.018	-0.035	34.516	-0.003	-0.003	0.000	0.000	0.000	0.000
439	C	499	ALA	0	0.092	0.048	30.437	0.000	0.000	0.000	0.000	0.000	0.000
440	C	500	LYS	1	0.836	0.908	29.473	0.115	0.115	0.000	0.000	0.000	0.000
441	C	501	LYS	1	0.901	0.963	30.390	0.077	0.077	0.000	0.000	0.000	0.000
442	C	502	MET	0	-0.010	-0.012	31.127	0.001	0.001	0.000	0.000	0.000	0.000
443	C	503	VAL	0	0.095	0.056	25.323	-0.003	-0.003	0.000	0.000	0.000	0.000
444	C	504	ILE	0	-0.008	-0.004	27.181	-0.007	-0.007	0.000	0.000	0.000	0.000
445	C	505	ALA	0	-0.070	-0.044	29.067	0.000	0.000	0.000	0.000	0.000	0.000
446	C	506	GLU	-1	-0.946	-0.965	27.028	-0.132	-0.132	0.000	0.000	0.000	0.000
447	C	507	LEU	0	-0.030	-0.007	22.716	-0.005	-0.005	0.000	0.000	0.000	0.000
448	C	508	LEU	0	0.004	-0.006	26.011	-0.001	-0.001	0.000	0.000	0.000	0.000
449	C	509	PRO	0	-0.040	-0.024	28.540	0.001	0.001	0.000	0.000	0.000	0.000
450	C	510	HIS	0	-0.036	-0.015	24.126	0.001	0.001	0.000	0.000	0.000	0.000
451	C	511	TYR	0	-0.036	-0.011	25.271	-0.005	-0.005	0.000	0.000	0.000	0.000
452	C	512	PRO	0	-0.021	-0.011	23.724	0.010	0.010	0.000	0.000	0.000	0.000
453	C	513	PHE	0	-0.033	-0.014	26.936	0.004	0.004	0.000	0.000	0.000	0.000
454	C	514	VAL	0	-0.060	-0.041	29.932	0.002	0.002	0.000	0.000	0.000	0.000
455	C	515	THR	0	-0.058	-0.022	32.556	0.006	0.006	0.000	0.000	0.000	0.000
456	C	516	ASN	0	0.029	0.007	35.153	-0.002	-0.002	0.000	0.000	0.000	0.000
457	C	517	ASP	-1	-0.834	-0.927	35.691	-0.079	-0.079	0.000	0.000	0.000	0.000
458	C	518	ASP	-1	-0.771	-0.875	31.514	-0.112	-0.112	0.000	0.000	0.000	0.000
459	C	519	ILE	0	0.002	-0.005	33.477	-0.003	-0.003	0.000	0.000	0.000	0.000
460	C	520	GLU	-1	-0.961	-0.989	35.479	-0.071	-0.071	0.000	0.000	0.000	0.000
461	C	521	TRP	0	0.026	0.028	28.080	0.000	0.000	0.000	0.000	0.000	0.000
462	C	522	MET	0	0.031	0.031	31.142	0.000	0.000	0.000	0.000	0.000	0.000
463	C	523	LEU	0	0.022	0.006	33.555	0.001	0.001	0.000	0.000	0.000	0.000
464	C	524	SER	0	-0.057	-0.028	35.555	0.002	0.002	0.000	0.000	0.000	0.000
465	C	525	ILE	0	0.102	0.048	30.825	0.002	0.002	0.000	0.000	0.000	0.000
466	C	526	CYS	0	-0.051	-0.024	34.802	0.000	0.000	0.000	0.000	0.000	0.000
467	C	527	VAL	0	-0.088	-0.042	36.493	0.004	0.004	0.000	0.000	0.000	0.000
468	C	528	GLU	-1	-0.978	-0.982	34.976	-0.094	-0.094	0.000	0.000	0.000	0.000
469	C	529	TRP	0	-0.026	-0.013	32.594	0.002	0.002	0.000	0.000	0.000	0.000
470	C	530	ARG	1	0.861	0.928	36.786	0.066	0.066	0.000	0.000	0.000	0.000
471	C	531	LEU	0	0.030	0.014	33.522	0.002	0.002	0.000	0.000	0.000	0.000
472	C	532	PRO	0	-0.012	-0.014	37.675	-0.001	-0.001	0.000	0.000	0.000	0.000
473	C	533	GLU	-1	-0.934	-0.976	37.617	-0.073	-0.073	0.000	0.000	0.000	0.000
474	C	534	ILE	0	0.098	0.062	33.026	0.000	0.000	0.000	0.000	0.000	0.000
475	C	535	ALA	0	0.015	0.000	36.188	0.000	0.000	0.000	0.000	0.000	0.000
476	C	536	LYS	1	0.891	0.948	38.023	0.059	0.059	0.000	0.000	0.000	0.000
477	C	537	GLU	-1	-0.904	-0.928	34.975	-0.085	-0.085	0.000	0.000	0.000	0.000
478	C	538	ILE	0	0.011	0.003	33.025	0.001	0.001	0.000	0.000	0.000	0.000
479	C	539	TYR	0	0.017	-0.010	35.840	0.002	0.002	0.000	0.000	0.000	0.000
480	C	540	THR	0	-0.065	-0.063	38.835	0.003	0.003	0.000	0.000	0.000	0.000
481	C	541	THR	0	-0.039	-0.018	33.876	0.002	0.002	0.000	0.000	0.000	0.000
482	C	542	LEU	0	-0.030	0.004	36.474	0.001	0.001	0.000	0.000	0.000	0.000
483	C	543	GLY	0	-0.052	-0.012	38.732	0.003	0.003	0.000	0.000	0.000	0.000
484	C	544	ASN	0	-0.085	-0.031	38.768	0.006	0.006	0.000	0.000	0.000	0.000

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