FMO DATABASE

FMODB ID: 53K4Z

Calculation Name: 5A97-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5A97

Chain ID: B

ChEMBL ID:

UniProt ID: P27318

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptH
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	477
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9133991.797817
FMO2-HF: Nuclear repulsion	8946085.801363
FMO2-HF: Total energy	-187905.996454
FMO2-MP2: Total energy	-188452.302529

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(B:0:SER)

Summations of interaction energy for fragment #1(B:0:SER)

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.
-11.632	-5.694	0.838	-3.327	-3.449	-0.002

Interaction energy analysis for fragmet #1(B:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.025

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	B	2	GLU	-1	-0.904	-0.942	2.322	-12.956	-7.072	0.839	-3.315	-3.408	-0.002
4	B	3	ASN	0	-0.018	-0.032	4.736	-0.395	-0.341	-0.001	-0.012	-0.041	0.000
5	B	4	LYS	1	0.962	0.974	5.853	3.374	3.374	0.000	0.000	0.000	0.000
6	B	5	ILE	0	-0.028	0.006	9.766	0.074	0.074	0.000	0.000	0.000	0.000
7	B	6	VAL	0	-0.028	-0.019	10.805	0.111	0.111	0.000	0.000	0.000	0.000
8	B	7	ALA	0	0.003	-0.003	13.413	0.028	0.028	0.000	0.000	0.000	0.000
9	B	8	SER	0	-0.041	-0.039	16.904	0.047	0.047	0.000	0.000	0.000	0.000
10	B	9	THR	0	0.053	0.024	18.717	0.032	0.032	0.000	0.000	0.000	0.000
11	B	10	LYS	1	1.009	1.002	21.689	0.140	0.140	0.000	0.000	0.000	0.000
12	B	11	GLU	-1	-0.895	-0.959	24.154	-0.189	-0.189	0.000	0.000	0.000	0.000
13	B	12	GLU	-1	-0.800	-0.882	19.071	-0.324	-0.324	0.000	0.000	0.000	0.000
14	B	13	PHE	0	0.015	0.007	18.737	-0.037	-0.037	0.000	0.000	0.000	0.000
15	B	14	ASN	0	-0.028	-0.018	20.708	-0.020	-0.020	0.000	0.000	0.000	0.000
16	B	15	THR	0	-0.030	-0.007	21.444	0.002	0.002	0.000	0.000	0.000	0.000
17	B	16	TRP	0	0.046	0.029	14.658	0.025	0.025	0.000	0.000	0.000	0.000
18	B	17	TYR	0	0.016	-0.005	19.546	-0.013	-0.013	0.000	0.000	0.000	0.000
19	B	18	LYS	1	0.947	0.964	21.702	0.229	0.229	0.000	0.000	0.000	0.000
20	B	19	GLN	0	0.029	0.022	17.924	0.037	0.037	0.000	0.000	0.000	0.000
21	B	20	PHE	0	-0.007	-0.007	16.556	0.003	0.003	0.000	0.000	0.000	0.000
22	B	21	ALA	0	-0.008	-0.035	20.294	0.005	0.005	0.000	0.000	0.000	0.000
23	B	22	GLU	-1	-0.997	-0.995	23.743	-0.317	-0.317	0.000	0.000	0.000	0.000
24	B	23	LYS	1	0.991	1.013	16.771	0.654	0.654	0.000	0.000	0.000	0.000
25	B	24	HIS	1	0.765	0.865	17.914	0.507	0.507	0.000	0.000	0.000	0.000
26	B	25	LYS	1	0.909	0.974	23.335	0.267	0.267	0.000	0.000	0.000	0.000
27	B	26	LEU	0	-0.010	0.011	23.181	0.012	0.012	0.000	0.000	0.000	0.000
28	B	27	ASN	0	0.047	0.019	27.211	0.019	0.019	0.000	0.000	0.000	0.000
29	B	28	ASN	0	-0.012	-0.001	30.694	0.000	0.000	0.000	0.000	0.000	0.000
30	B	29	LYS	1	0.931	0.982	32.793	0.131	0.131	0.000	0.000	0.000	0.000
31	B	30	TYR	0	0.047	-0.008	34.229	0.010	0.010	0.000	0.000	0.000	0.000
32	B	31	THR	0	-0.026	-0.015	30.781	0.005	0.005	0.000	0.000	0.000	0.000
33	B	32	GLU	-1	-0.962	-0.988	32.897	-0.106	-0.106	0.000	0.000	0.000	0.000
34	B	33	SER	0	-0.039	-0.030	27.683	-0.007	-0.007	0.000	0.000	0.000	0.000
35	B	34	ALA	0	-0.005	-0.004	27.359	0.002	0.002	0.000	0.000	0.000	0.000
36	B	35	SER	0	-0.034	-0.028	26.122	-0.015	-0.015	0.000	0.000	0.000	0.000
37	B	36	PHE	0	0.050	0.011	20.694	-0.008	-0.008	0.000	0.000	0.000	0.000
38	B	37	CYS	0	-0.043	0.010	26.459	0.008	0.008	0.000	0.000	0.000	0.000
39	B	38	ALA	0	0.018	0.006	29.907	0.002	0.002	0.000	0.000	0.000	0.000
40	B	39	GLU	-1	-0.947	-0.977	32.056	-0.123	-0.123	0.000	0.000	0.000	0.000
41	B	40	ILE	0	-0.048	-0.033	33.739	-0.005	-0.005	0.000	0.000	0.000	0.000
42	B	41	PRO	0	0.013	0.018	32.479	0.005	0.005	0.000	0.000	0.000	0.000
43	B	42	GLN	0	0.055	0.022	35.222	0.005	0.005	0.000	0.000	0.000	0.000
44	B	43	LEU	0	-0.024	-0.023	34.106	0.000	0.000	0.000	0.000	0.000	0.000
45	B	44	ASP	-1	-0.862	-0.936	37.968	-0.056	-0.056	0.000	0.000	0.000	0.000
46	B	45	THR	0	-0.015	-0.008	37.419	0.006	0.006	0.000	0.000	0.000	0.000
47	B	46	TYR	0	-0.013	-0.014	32.914	0.004	0.004	0.000	0.000	0.000	0.000
48	B	47	LYS	1	0.917	0.972	38.453	0.046	0.046	0.000	0.000	0.000	0.000
49	B	48	TYR	0	0.018	0.005	41.574	0.004	0.004	0.000	0.000	0.000	0.000
50	B	49	LYS	1	0.876	0.946	37.885	0.047	0.047	0.000	0.000	0.000	0.000
51	B	50	MET	0	-0.060	-0.011	37.600	0.005	0.005	0.000	0.000	0.000	0.000
52	B	51	GLU	-1	-0.881	-0.946	41.340	-0.032	-0.032	0.000	0.000	0.000	0.000
53	B	52	LEU	0	-0.034	-0.004	44.075	0.003	0.003	0.000	0.000	0.000	0.000
54	B	53	ALA	0	-0.045	-0.002	40.663	0.002	0.002	0.000	0.000	0.000	0.000
55	B	54	SER	0	0.031	0.002	42.540	0.001	0.001	0.000	0.000	0.000	0.000
56	B	55	THR	0	-0.034	-0.019	39.885	0.003	0.003	0.000	0.000	0.000	0.000
57	B	56	ASP	-1	-0.786	-0.908	38.459	-0.004	-0.004	0.000	0.000	0.000	0.000
58	B	57	ASN	0	-0.029	-0.019	34.656	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	58	GLU	-1	-0.889	-0.937	34.573	-0.037	-0.037	0.000	0.000	0.000	0.000
60	B	59	ARG	1	0.919	0.968	36.267	0.007	0.007	0.000	0.000	0.000	0.000
61	B	60	ASP	-1	-0.854	-0.913	32.840	-0.015	-0.015	0.000	0.000	0.000	0.000
62	B	61	ALA	0	-0.049	-0.015	31.626	-0.007	-0.007	0.000	0.000	0.000	0.000
63	B	62	ILE	0	-0.005	0.010	32.160	-0.011	-0.011	0.000	0.000	0.000	0.000
64	B	63	TYR	0	0.034	0.016	34.196	-0.007	-0.007	0.000	0.000	0.000	0.000
65	B	64	SER	0	-0.042	-0.037	28.807	-0.009	-0.009	0.000	0.000	0.000	0.000
66	B	65	SER	0	-0.013	-0.025	29.376	-0.014	-0.014	0.000	0.000	0.000	0.000
67	B	66	ALA	0	0.016	0.025	30.525	-0.011	-0.011	0.000	0.000	0.000	0.000
68	B	67	LEU	0	-0.003	-0.006	29.601	-0.007	-0.007	0.000	0.000	0.000	0.000
69	B	68	ILE	0	-0.053	0.005	25.127	-0.012	-0.012	0.000	0.000	0.000	0.000
70	B	69	GLU	-1	-0.898	-0.946	27.694	-0.142	-0.142	0.000	0.000	0.000	0.000
71	B	70	ALA	0	-0.020	-0.004	30.051	-0.006	-0.006	0.000	0.000	0.000	0.000
72	B	71	THR	0	-0.064	-0.069	27.678	-0.007	-0.007	0.000	0.000	0.000	0.000
73	B	72	ARG	1	0.859	0.941	21.929	0.201	0.201	0.000	0.000	0.000	0.000
74	B	73	PHE	0	0.041	0.012	23.811	-0.023	-0.023	0.000	0.000	0.000	0.000
75	B	74	CYS	0	-0.025	0.001	26.498	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	75	ALA	0	0.042	0.027	23.923	0.012	0.012	0.000	0.000	0.000	0.000
77	B	76	PRO	0	-0.035	-0.013	25.755	-0.013	-0.013	0.000	0.000	0.000	0.000
78	B	77	ILE	0	0.045	0.020	20.683	-0.004	-0.004	0.000	0.000	0.000	0.000
79	B	78	MET	0	0.013	0.017	21.854	-0.021	-0.021	0.000	0.000	0.000	0.000
80	B	79	GLU	-1	-0.779	-0.904	22.826	-0.188	-0.188	0.000	0.000	0.000	0.000
81	B	80	CYS	0	-0.021	0.002	20.717	0.013	0.013	0.000	0.000	0.000	0.000
82	B	81	ALA	0	0.009	0.024	18.221	-0.006	-0.006	0.000	0.000	0.000	0.000
83	B	82	TRP	0	-0.063	-0.032	18.094	-0.017	-0.017	0.000	0.000	0.000	0.000
84	B	83	ALA	0	0.017	-0.008	19.654	0.013	0.013	0.000	0.000	0.000	0.000
85	B	84	SER	0	0.022	0.014	15.536	0.051	0.051	0.000	0.000	0.000	0.000
86	B	85	CYS	0	-0.045	0.016	14.607	-0.023	-0.023	0.000	0.000	0.000	0.000
87	B	86	THR	0	0.053	0.019	11.106	0.079	0.079	0.000	0.000	0.000	0.000
88	B	87	GLY	0	0.017	0.015	13.827	0.072	0.072	0.000	0.000	0.000	0.000
89	B	88	THR	0	-0.049	-0.044	17.305	0.043	0.043	0.000	0.000	0.000	0.000
90	B	89	VAL	0	0.000	0.006	13.745	0.042	0.042	0.000	0.000	0.000	0.000
91	B	90	LYS	1	0.887	0.944	15.270	0.076	0.076	0.000	0.000	0.000	0.000
92	B	91	ARG	1	0.907	0.951	16.788	0.153	0.153	0.000	0.000	0.000	0.000
93	B	92	GLY	0	0.003	0.015	19.841	0.013	0.013	0.000	0.000	0.000	0.000
94	B	93	LEU	0	0.000	-0.015	15.926	0.014	0.014	0.000	0.000	0.000	0.000
95	B	94	GLU	-1	-0.876	-0.942	19.063	0.043	0.043	0.000	0.000	0.000	0.000
96	B	95	TRP	0	-0.058	-0.025	21.365	0.008	0.008	0.000	0.000	0.000	0.000
97	B	96	PHE	0	0.024	-0.005	23.250	-0.005	-0.005	0.000	0.000	0.000	0.000
98	B	97	ASP	-1	-0.881	-0.925	21.572	0.156	0.156	0.000	0.000	0.000	0.000
99	B	98	LYS	1	0.884	0.943	25.045	-0.037	-0.037	0.000	0.000	0.000	0.000
100	B	99	ASN	0	-0.033	-0.015	27.380	-0.007	-0.007	0.000	0.000	0.000	0.000
101	B	100	LYS	1	0.995	1.000	27.753	-0.124	-0.124	0.000	0.000	0.000	0.000
102	B	101	ASP	-1	-0.915	-0.978	30.009	0.078	0.078	0.000	0.000	0.000	0.000
103	B	102	SER	0	-0.051	-0.004	32.829	-0.006	-0.006	0.000	0.000	0.000	0.000
104	B	103	ASP	-1	-0.846	-0.938	35.089	0.031	0.031	0.000	0.000	0.000	0.000
105	B	104	THR	0	-0.127	-0.067	34.727	0.000	0.000	0.000	0.000	0.000	0.000
106	B	105	VAL	0	0.034	0.031	30.084	-0.003	-0.003	0.000	0.000	0.000	0.000
107	B	106	LYS	1	1.008	1.014	33.361	-0.066	-0.066	0.000	0.000	0.000	0.000
108	B	107	VAL	0	0.000	-0.004	34.738	0.004	0.004	0.000	0.000	0.000	0.000
109	B	108	TRP	0	-0.005	-0.014	29.445	0.000	0.000	0.000	0.000	0.000	0.000
110	B	109	ASP	-1	-0.769	-0.874	29.110	0.103	0.103	0.000	0.000	0.000	0.000
111	B	110	ALA	0	-0.030	-0.022	31.889	0.009	0.009	0.000	0.000	0.000	0.000
112	B	111	ASN	0	-0.080	-0.037	34.000	0.005	0.005	0.000	0.000	0.000	0.000
113	B	112	TYR	0	-0.027	-0.028	28.843	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	113	GLN	0	0.035	-0.006	30.220	-0.005	-0.005	0.000	0.000	0.000	0.000
115	B	114	LYS	1	0.975	1.010	34.205	-0.056	-0.056	0.000	0.000	0.000	0.000
116	B	115	LEU	0	-0.038	-0.015	35.031	-0.005	-0.005	0.000	0.000	0.000	0.000
117	B	116	ARG	1	0.863	0.927	30.656	-0.101	-0.101	0.000	0.000	0.000	0.000
118	B	117	THR	0	0.025	0.025	35.050	0.000	0.000	0.000	0.000	0.000	0.000
119	B	118	GLU	-1	-0.895	-0.949	38.676	0.042	0.042	0.000	0.000	0.000	0.000
120	B	119	THR	0	-0.021	-0.012	39.558	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	120	PRO	0	-0.041	-0.021	38.857	0.002	0.002	0.000	0.000	0.000	0.000
122	B	121	PRO	0	0.053	0.034	40.918	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	122	ALA	0	0.073	0.016	42.126	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	123	GLU	-1	-0.924	-0.978	42.719	0.017	0.017	0.000	0.000	0.000	0.000
125	B	124	ALA	0	0.040	0.016	38.490	0.000	0.000	0.000	0.000	0.000	0.000
126	B	125	LEU	0	-0.019	0.012	37.877	0.001	0.001	0.000	0.000	0.000	0.000
127	B	126	LEU	0	-0.045	-0.034	38.316	-0.004	-0.004	0.000	0.000	0.000	0.000
128	B	127	ALA	0	-0.023	0.006	37.423	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	128	TYR	0	0.043	0.006	30.313	-0.005	-0.005	0.000	0.000	0.000	0.000
130	B	129	GLN	0	-0.026	-0.024	33.934	-0.007	-0.007	0.000	0.000	0.000	0.000
131	B	130	LYS	1	0.924	0.959	35.440	-0.006	-0.006	0.000	0.000	0.000	0.000
132	B	131	ALA	0	-0.002	0.015	31.815	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	132	ALA	0	0.026	0.024	30.556	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	133	LEU	0	-0.060	-0.042	30.923	-0.009	-0.009	0.000	0.000	0.000	0.000
135	B	134	ASN	0	-0.015	-0.013	32.459	-0.011	-0.011	0.000	0.000	0.000	0.000
136	B	135	TRP	0	0.016	0.026	22.706	-0.014	-0.014	0.000	0.000	0.000	0.000
137	B	136	ARG	1	0.794	0.880	27.801	0.053	0.053	0.000	0.000	0.000	0.000
138	B	137	LYS	1	0.857	0.940	28.842	0.016	0.016	0.000	0.000	0.000	0.000
139	B	138	ASP	-1	-0.839	-0.927	28.484	-0.023	-0.023	0.000	0.000	0.000	0.000
140	B	139	VAL	0	-0.053	-0.016	22.869	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	140	GLY	0	0.002	0.004	24.534	-0.016	-0.016	0.000	0.000	0.000	0.000
142	B	141	PHE	0	-0.027	-0.015	23.040	-0.014	-0.014	0.000	0.000	0.000	0.000
143	B	142	SER	0	0.016	0.005	26.236	-0.011	-0.011	0.000	0.000	0.000	0.000
144	B	143	ILE	0	0.005	0.001	24.438	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	144	GLY	0	0.004	-0.011	28.491	-0.008	-0.008	0.000	0.000	0.000	0.000
146	B	145	GLU	-1	-0.914	-0.954	31.316	-0.090	-0.090	0.000	0.000	0.000	0.000
147	B	146	TYR	0	-0.003	0.019	29.949	0.008	0.008	0.000	0.000	0.000	0.000
148	B	147	THR	0	0.006	0.014	26.348	0.000	0.000	0.000	0.000	0.000	0.000
149	B	148	SER	0	-0.017	-0.004	29.516	0.008	0.008	0.000	0.000	0.000	0.000
150	B	149	ILE	0	-0.026	-0.028	32.751	0.003	0.003	0.000	0.000	0.000	0.000
151	B	150	LEU	0	0.015	0.011	35.322	0.000	0.000	0.000	0.000	0.000	0.000
152	B	151	LYS	1	0.942	0.960	38.137	0.051	0.051	0.000	0.000	0.000	0.000
153	B	152	LYS	1	0.943	0.969	41.644	0.062	0.062	0.000	0.000	0.000	0.000
154	B	153	ALA	0	0.032	0.019	43.801	0.002	0.002	0.000	0.000	0.000	0.000
155	B	154	VAL	0	-0.001	0.015	44.579	-0.004	-0.004	0.000	0.000	0.000	0.000
156	B	155	ALA	0	-0.040	-0.012	46.504	0.002	0.002	0.000	0.000	0.000	0.000
157	B	156	ALA	0	0.066	0.024	48.551	0.001	0.001	0.000	0.000	0.000	0.000
158	B	157	GLU	-1	-0.913	-0.963	50.844	-0.039	-0.039	0.000	0.000	0.000	0.000
159	B	158	TYR	0	-0.033	-0.040	41.403	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	159	LYS	1	0.938	0.984	47.703	0.053	0.053	0.000	0.000	0.000	0.000
161	B	160	VAL	0	0.026	0.008	45.592	-0.004	-0.004	0.000	0.000	0.000	0.000
162	B	161	PRO	0	-0.003	-0.005	45.439	0.003	0.003	0.000	0.000	0.000	0.000
163	B	162	GLY	0	0.022	-0.002	48.576	0.002	0.002	0.000	0.000	0.000	0.000
164	B	163	THR	0	0.015	-0.005	46.657	0.002	0.002	0.000	0.000	0.000	0.000
165	B	164	VAL	0	0.088	0.050	44.490	0.001	0.001	0.000	0.000	0.000	0.000
166	B	165	ILE	0	-0.044	-0.011	47.761	0.002	0.002	0.000	0.000	0.000	0.000
167	B	166	ASN	0	0.018	-0.003	50.234	0.002	0.002	0.000	0.000	0.000	0.000
168	B	167	ASN	0	0.054	0.031	45.332	0.000	0.000	0.000	0.000	0.000	0.000
169	B	168	ILE	0	0.040	0.014	43.915	0.001	0.001	0.000	0.000	0.000	0.000
170	B	169	LYS	1	0.929	0.959	47.344	0.036	0.036	0.000	0.000	0.000	0.000
171	B	170	GLU	-1	-0.845	-0.897	49.074	-0.026	-0.026	0.000	0.000	0.000	0.000
172	B	171	MET	0	0.011	0.028	41.466	0.001	0.001	0.000	0.000	0.000	0.000
173	B	172	LEU	0	0.022	0.010	46.893	0.002	0.002	0.000	0.000	0.000	0.000
174	B	173	SER	0	-0.021	-0.010	48.365	0.003	0.003	0.000	0.000	0.000	0.000
175	B	174	ASP	-1	-0.816	-0.891	46.806	-0.015	-0.015	0.000	0.000	0.000	0.000
176	B	175	MET	0	-0.019	-0.009	43.717	0.001	0.001	0.000	0.000	0.000	0.000
177	B	176	ILE	0	-0.065	-0.021	47.319	0.002	0.002	0.000	0.000	0.000	0.000
178	B	177	ARG	1	0.893	0.941	50.689	0.018	0.018	0.000	0.000	0.000	0.000
179	B	178	ARG	1	0.829	0.901	44.142	0.016	0.016	0.000	0.000	0.000	0.000
180	B	179	ARG	1	0.895	0.945	47.696	0.017	0.017	0.000	0.000	0.000	0.000
181	B	180	ASN	0	0.000	-0.018	49.271	0.002	0.002	0.000	0.000	0.000	0.000
182	B	181	ARG	1	0.970	0.995	48.828	0.007	0.007	0.000	0.000	0.000	0.000
183	B	182	ILE	0	-0.044	-0.003	45.550	0.002	0.002	0.000	0.000	0.000	0.000
184	B	183	ILE	0	-0.036	-0.020	49.680	0.002	0.002	0.000	0.000	0.000	0.000
185	B	184	ASN	0	-0.021	0.047	52.305	0.001	0.001	0.000	0.000	0.000	0.000
186	B	185	GLY	0	0.026	-0.004	54.831	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	186	GLY	0	-0.009	-0.020	54.389	0.000	0.000	0.000	0.000	0.000	0.000
188	B	196	VAL	0	0.031	0.006	68.261	0.000	0.000	0.000	0.000	0.000	0.000
189	B	197	GLY	0	0.013	-0.005	66.054	0.000	0.000	0.000	0.000	0.000	0.000
190	B	198	ARG	1	0.924	0.953	64.692	0.010	0.010	0.000	0.000	0.000	0.000
191	B	199	GLU	-1	-0.825	-0.908	66.117	-0.010	-0.010	0.000	0.000	0.000	0.000
192	B	200	HIS	0	0.062	0.028	65.968	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	201	LEU	0	-0.025	-0.012	60.566	0.000	0.000	0.000	0.000	0.000	0.000
194	B	202	ASP	-1	-0.842	-0.912	62.447	-0.016	-0.016	0.000	0.000	0.000	0.000
195	B	203	TRP	0	0.066	0.039	64.077	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	204	CYS	0	-0.056	-0.026	60.795	0.000	0.000	0.000	0.000	0.000	0.000
197	B	205	ARG	1	0.824	0.896	58.461	0.016	0.016	0.000	0.000	0.000	0.000
198	B	206	GLU	-1	-0.916	-0.963	60.200	-0.017	-0.017	0.000	0.000	0.000	0.000
199	B	207	PHE	0	-0.025	0.010	60.587	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	208	ALA	0	-0.013	-0.015	56.886	0.000	0.000	0.000	0.000	0.000	0.000
201	B	209	SER	0	-0.150	-0.090	57.511	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	210	GLY	0	0.059	0.026	58.739	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	211	LYS	1	0.932	0.986	60.428	0.019	0.019	0.000	0.000	0.000	0.000
204	B	212	PHE	0	0.042	0.000	62.335	0.001	0.001	0.000	0.000	0.000	0.000
205	B	213	LEU	0	0.034	0.006	64.307	0.001	0.001	0.000	0.000	0.000	0.000
206	B	214	ASN	0	0.002	0.012	66.452	0.001	0.001	0.000	0.000	0.000	0.000
207	B	215	ALA	0	-0.045	-0.018	65.536	0.001	0.001	0.000	0.000	0.000	0.000
208	B	216	PHE	0	-0.017	-0.013	67.570	0.001	0.001	0.000	0.000	0.000	0.000
209	B	217	ASN	0	-0.040	-0.016	70.862	0.001	0.001	0.000	0.000	0.000	0.000
210	B	218	PRO	0	0.009	0.019	68.940	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	219	PRO	0	0.039	0.028	69.531	0.001	0.001	0.000	0.000	0.000	0.000
212	B	220	TRP	0	-0.118	-0.062	65.484	0.000	0.000	0.000	0.000	0.000	0.000
213	B	221	GLY	0	-0.013	-0.007	72.556	0.001	0.001	0.000	0.000	0.000	0.000
214	B	222	GLU	-1	-0.871	-0.936	72.199	-0.003	-0.003	0.000	0.000	0.000	0.000
215	B	223	ILE	0	0.008	-0.002	65.727	0.000	0.000	0.000	0.000	0.000	0.000
216	B	224	ASN	0	0.009	-0.007	65.642	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	225	LYS	1	0.961	1.006	67.515	0.004	0.004	0.000	0.000	0.000	0.000
218	B	226	ALA	0	0.026	0.023	67.367	0.000	0.000	0.000	0.000	0.000	0.000
219	B	227	GLY	0	0.004	-0.008	67.245	0.000	0.000	0.000	0.000	0.000	0.000
220	B	228	LYS	1	0.939	0.943	68.712	0.001	0.001	0.000	0.000	0.000	0.000
221	B	229	SER	0	-0.001	0.009	63.751	0.001	0.001	0.000	0.000	0.000	0.000
222	B	230	GLY	0	0.054	0.040	65.598	0.001	0.001	0.000	0.000	0.000	0.000
223	B	231	TYR	0	0.001	-0.002	59.805	0.000	0.000	0.000	0.000	0.000	0.000
224	B	232	PRO	0	0.053	0.016	62.437	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	233	LEU	0	0.000	-0.005	63.252	0.000	0.000	0.000	0.000	0.000	0.000
226	B	234	LEU	0	0.075	0.045	61.230	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	235	ALA	0	0.002	0.000	59.182	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	236	THR	0	-0.007	-0.010	58.614	0.000	0.000	0.000	0.000	0.000	0.000
229	B	237	GLY	0	-0.016	-0.010	59.766	0.000	0.000	0.000	0.000	0.000	0.000
230	B	238	LEU	0	-0.002	-0.015	56.492	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	239	ALA	0	0.015	0.008	54.961	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	240	LYS	1	0.970	0.986	54.931	0.007	0.007	0.000	0.000	0.000	0.000
233	B	241	LEU	0	0.008	0.000	56.197	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	242	VAL	0	-0.051	-0.017	50.143	-0.002	-0.002	0.000	0.000	0.000	0.000
235	B	243	GLU	-1	-0.960	-0.977	51.347	-0.006	-0.006	0.000	0.000	0.000	0.000
236	B	244	LEU	0	-0.059	-0.008	52.414	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	245	GLU	-1	-0.820	-0.915	52.723	-0.020	-0.020	0.000	0.000	0.000	0.000
238	B	246	GLY	0	0.025	0.027	49.076	-0.002	-0.002	0.000	0.000	0.000	0.000
239	B	247	LYS	1	0.890	0.928	42.693	0.020	0.020	0.000	0.000	0.000	0.000
240	B	248	ASP	-1	-0.837	-0.932	48.257	-0.027	-0.027	0.000	0.000	0.000	0.000
241	B	249	VAL	0	0.012	0.013	49.417	0.000	0.000	0.000	0.000	0.000	0.000
242	B	250	MET	0	0.015	0.007	50.492	0.001	0.001	0.000	0.000	0.000	0.000
243	B	251	ASP	-1	-0.940	-0.961	47.443	-0.019	-0.019	0.000	0.000	0.000	0.000
244	B	252	LYS	1	0.911	0.954	50.648	0.026	0.026	0.000	0.000	0.000	0.000
245	B	253	ALA	0	0.059	0.032	53.689	0.000	0.000	0.000	0.000	0.000	0.000
246	B	254	LYS	1	0.900	0.960	48.750	0.015	0.015	0.000	0.000	0.000	0.000
247	B	255	ALA	0	-0.022	-0.014	53.240	0.000	0.000	0.000	0.000	0.000	0.000
248	B	256	SER	0	0.025	0.001	54.918	0.000	0.000	0.000	0.000	0.000	0.000
249	B	257	ILE	0	-0.013	-0.005	57.015	0.001	0.001	0.000	0.000	0.000	0.000
250	B	258	ALA	0	-0.018	-0.005	55.839	0.001	0.001	0.000	0.000	0.000	0.000
251	B	259	GLN	0	0.002	-0.002	57.969	0.000	0.000	0.000	0.000	0.000	0.000
252	B	260	LEU	0	0.004	0.017	60.369	0.000	0.000	0.000	0.000	0.000	0.000
253	B	261	GLU	-1	-0.934	-0.982	59.513	-0.009	-0.009	0.000	0.000	0.000	0.000
254	B	262	GLY	0	-0.036	-0.020	61.353	0.000	0.000	0.000	0.000	0.000	0.000
255	B	263	TRP	0	0.043	0.015	62.439	0.000	0.000	0.000	0.000	0.000	0.000
256	B	264	VAL	0	0.018	0.001	65.689	0.000	0.000	0.000	0.000	0.000	0.000
257	B	265	LYS	1	0.905	0.946	61.543	0.010	0.010	0.000	0.000	0.000	0.000
258	B	266	GLU	-1	-0.963	-0.963	66.093	-0.016	-0.016	0.000	0.000	0.000	0.000
259	B	267	ASN	0	-0.052	-0.026	67.626	0.000	0.000	0.000	0.000	0.000	0.000
260	B	268	LYS	1	0.952	0.967	67.837	0.011	0.011	0.000	0.000	0.000	0.000
261	B	269	ASP	-1	-0.885	-0.937	71.579	-0.009	-0.009	0.000	0.000	0.000	0.000
262	B	270	GLN	0	-0.071	-0.028	74.280	0.001	0.001	0.000	0.000	0.000	0.000
263	B	271	VAL	0	-0.079	-0.032	71.019	0.000	0.000	0.000	0.000	0.000	0.000
264	B	272	ASP	-1	-0.844	-0.922	74.471	-0.004	-0.004	0.000	0.000	0.000	0.000
265	B	273	GLN	0	0.028	-0.021	70.394	0.000	0.000	0.000	0.000	0.000	0.000
266	B	274	ASP	-1	-0.857	-0.902	70.563	-0.003	-0.003	0.000	0.000	0.000	0.000
267	B	275	LYS	1	0.944	0.964	70.992	0.005	0.005	0.000	0.000	0.000	0.000
268	B	276	ALA	0	-0.013	-0.001	69.080	0.000	0.000	0.000	0.000	0.000	0.000
269	B	277	GLU	-1	-0.917	-0.970	66.332	-0.004	-0.004	0.000	0.000	0.000	0.000
270	B	278	ASP	-1	-0.911	-0.951	66.188	-0.002	-0.002	0.000	0.000	0.000	0.000
271	B	279	LEU	0	-0.059	-0.019	66.654	0.000	0.000	0.000	0.000	0.000	0.000
272	B	280	LEU	0	-0.013	-0.019	62.396	0.000	0.000	0.000	0.000	0.000	0.000
273	B	281	LYS	1	0.870	0.932	62.198	0.002	0.002	0.000	0.000	0.000	0.000
274	B	282	GLY	0	0.056	0.038	62.496	0.001	0.001	0.000	0.000	0.000	0.000
275	B	283	VAL	0	0.009	0.007	60.488	0.000	0.000	0.000	0.000	0.000	0.000
276	B	284	ARG	1	0.904	0.945	57.622	0.006	0.006	0.000	0.000	0.000	0.000
277	B	285	GLU	-1	-0.930	-0.959	57.933	0.002	0.002	0.000	0.000	0.000	0.000
278	B	286	SER	0	0.002	0.007	59.160	0.001	0.001	0.000	0.000	0.000	0.000
279	B	287	TYR	0	-0.062	-0.036	51.723	0.000	0.000	0.000	0.000	0.000	0.000
280	B	288	LYS	1	0.940	0.951	53.740	-0.002	-0.002	0.000	0.000	0.000	0.000
281	B	289	THR	0	0.007	0.005	54.548	0.002	0.002	0.000	0.000	0.000	0.000
282	B	290	ALA	0	0.017	0.014	55.744	0.001	0.001	0.000	0.000	0.000	0.000
283	B	291	LEU	0	-0.058	-0.026	49.554	0.000	0.000	0.000	0.000	0.000	0.000
284	B	292	ALA	0	-0.034	-0.012	51.158	0.001	0.001	0.000	0.000	0.000	0.000
285	B	293	LEU	0	0.035	0.017	52.364	0.001	0.001	0.000	0.000	0.000	0.000
286	B	294	ALA	0	0.006	0.008	50.451	0.000	0.000	0.000	0.000	0.000	0.000
287	B	295	LYS	1	0.875	0.930	46.466	-0.005	-0.005	0.000	0.000	0.000	0.000
288	B	296	GLN	0	0.016	0.017	48.176	0.000	0.000	0.000	0.000	0.000	0.000
289	B	297	SER	0	-0.008	0.014	50.252	0.001	0.001	0.000	0.000	0.000	0.000
290	B	298	ASN	0	0.045	0.001	48.105	0.002	0.002	0.000	0.000	0.000	0.000
291	B	299	ALA	0	0.026	0.012	46.809	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	300	PHE	0	-0.035	-0.011	43.175	-0.002	-0.002	0.000	0.000	0.000	0.000
293	B	301	ARG	1	0.946	0.972	43.790	-0.014	-0.014	0.000	0.000	0.000	0.000
294	B	302	ALA	0	0.021	0.030	42.275	0.001	0.001	0.000	0.000	0.000	0.000
295	B	303	GLN	0	-0.030	-0.028	41.038	-0.002	-0.002	0.000	0.000	0.000	0.000
296	B	304	GLY	0	-0.027	-0.028	40.316	-0.003	-0.003	0.000	0.000	0.000	0.000
297	B	305	ALA	0	0.008	0.012	37.817	0.002	0.002	0.000	0.000	0.000	0.000
298	B	306	GLN	0	-0.018	-0.006	35.892	-0.005	-0.005	0.000	0.000	0.000	0.000
299	B	307	ILE	0	0.006	0.001	30.101	0.002	0.002	0.000	0.000	0.000	0.000
300	B	308	ASP	-1	-0.804	-0.872	29.462	-0.048	-0.048	0.000	0.000	0.000	0.000
301	B	309	THR	0	-0.010	-0.023	26.132	0.004	0.004	0.000	0.000	0.000	0.000
302	B	310	VAL	0	0.011	0.016	23.154	0.007	0.007	0.000	0.000	0.000	0.000
303	B	311	PHE	0	0.011	0.018	24.385	0.010	0.010	0.000	0.000	0.000	0.000
304	B	312	SER	0	0.032	-0.013	25.767	0.013	0.013	0.000	0.000	0.000	0.000
305	B	313	SER	0	-0.033	-0.009	22.138	0.015	0.015	0.000	0.000	0.000	0.000
306	B	314	TYR	0	-0.019	-0.042	18.328	0.023	0.023	0.000	0.000	0.000	0.000
307	B	315	TYR	0	-0.052	-0.042	21.764	0.025	0.025	0.000	0.000	0.000	0.000
308	B	316	TRP	0	-0.028	-0.038	23.137	0.017	0.017	0.000	0.000	0.000	0.000
309	B	317	LEU	0	-0.030	-0.005	16.611	0.029	0.029	0.000	0.000	0.000	0.000
310	B	318	TRP	0	-0.016	-0.010	19.203	0.041	0.041	0.000	0.000	0.000	0.000
311	B	319	LYS	1	0.879	0.953	20.983	-0.101	-0.101	0.000	0.000	0.000	0.000
312	B	320	ALA	0	-0.047	-0.024	19.554	0.012	0.012	0.000	0.000	0.000	0.000
313	B	321	GLY	0	-0.071	-0.031	18.961	0.040	0.040	0.000	0.000	0.000	0.000
314	B	322	VAL	0	-0.033	-0.009	13.872	0.070	0.070	0.000	0.000	0.000	0.000
315	B	323	THR	0	0.021	0.006	12.391	-0.020	-0.020	0.000	0.000	0.000	0.000
316	B	324	PRO	0	0.068	0.001	11.748	0.032	0.032	0.000	0.000	0.000	0.000
317	B	325	VAL	0	0.006	0.010	6.923	-0.071	-0.071	0.000	0.000	0.000	0.000
318	B	326	THR	0	0.024	0.013	7.734	0.324	0.324	0.000	0.000	0.000	0.000
319	B	327	PHE	0	-0.002	0.031	10.190	-0.085	-0.085	0.000	0.000	0.000	0.000
320	B	328	PRO	0	0.037	0.010	7.217	-0.167	-0.167	0.000	0.000	0.000	0.000
321	B	329	SER	0	-0.002	-0.012	8.227	-0.164	-0.164	0.000	0.000	0.000	0.000
322	B	330	VAL	0	-0.021	-0.003	9.653	-0.102	-0.102	0.000	0.000	0.000	0.000
323	B	331	SER	0	0.009	-0.018	12.312	-0.096	-0.096	0.000	0.000	0.000	0.000
324	B	332	GLN	0	0.005	0.002	9.087	-0.176	-0.176	0.000	0.000	0.000	0.000
325	B	333	PHE	0	-0.005	-0.012	12.037	-0.002	-0.002	0.000	0.000	0.000	0.000
326	B	334	LEU	0	-0.017	-0.017	14.436	-0.005	-0.005	0.000	0.000	0.000	0.000
327	B	335	PHE	0	0.019	0.023	14.243	0.000	0.000	0.000	0.000	0.000	0.000
328	B	336	GLU	-1	-0.859	-0.935	12.749	-0.422	-0.422	0.000	0.000	0.000	0.000
329	B	337	LEU	0	-0.088	-0.062	16.464	0.031	0.031	0.000	0.000	0.000	0.000
330	B	338	GLY	0	0.034	0.026	19.504	0.016	0.016	0.000	0.000	0.000	0.000
331	B	339	LYS	1	0.882	0.977	15.943	0.381	0.381	0.000	0.000	0.000	0.000
332	B	340	ASN	0	-0.063	-0.040	20.547	0.033	0.033	0.000	0.000	0.000	0.000
333	B	341	PRO	0	0.083	0.035	22.820	0.008	0.008	0.000	0.000	0.000	0.000
334	B	342	LYS	1	0.872	0.977	21.126	0.035	0.035	0.000	0.000	0.000	0.000
335	B	343	GLY	0	0.096	0.051	25.876	0.000	0.000	0.000	0.000	0.000	0.000
336	B	344	GLN	0	0.071	0.000	26.992	0.014	0.014	0.000	0.000	0.000	0.000
337	B	345	LYS	1	1.041	1.021	27.424	-0.058	-0.058	0.000	0.000	0.000	0.000
338	B	346	LYS	1	0.924	0.957	24.380	0.001	0.001	0.000	0.000	0.000	0.000
339	B	347	MET	0	0.015	0.009	22.211	0.006	0.006	0.000	0.000	0.000	0.000
340	B	348	GLN	0	0.036	0.012	22.578	0.007	0.007	0.000	0.000	0.000	0.000
341	B	349	LYS	1	0.932	0.980	23.914	-0.050	-0.050	0.000	0.000	0.000	0.000
342	B	350	ALA	0	-0.010	0.003	19.165	0.019	0.019	0.000	0.000	0.000	0.000
343	B	351	LEU	0	-0.008	0.001	18.519	0.022	0.022	0.000	0.000	0.000	0.000
344	B	352	ILE	0	-0.026	-0.010	19.432	0.032	0.032	0.000	0.000	0.000	0.000
345	B	353	ASN	0	-0.035	-0.023	19.501	0.030	0.030	0.000	0.000	0.000	0.000
346	B	354	THR	0	-0.043	-0.006	13.855	0.045	0.045	0.000	0.000	0.000	0.000
347	B	355	PRO	0	0.059	0.030	12.425	0.004	0.004	0.000	0.000	0.000	0.000
348	B	356	LEU	0	-0.036	-0.010	9.126	0.087	0.087	0.000	0.000	0.000	0.000
349	B	357	LYS	1	1.004	0.981	13.263	-0.737	-0.737	0.000	0.000	0.000	0.000
350	B	358	TRP	0	0.014	0.002	11.637	-0.107	-0.107	0.000	0.000	0.000	0.000
351	B	359	GLY	0	0.021	0.024	16.278	-0.059	-0.059	0.000	0.000	0.000	0.000
352	B	360	LYS	1	1.005	0.993	17.939	-0.283	-0.283	0.000	0.000	0.000	0.000
353	B	361	ARG	1	0.945	0.976	19.607	-0.311	-0.311	0.000	0.000	0.000	0.000
354	B	362	LEU	0	0.017	0.004	18.875	-0.025	-0.025	0.000	0.000	0.000	0.000
355	B	363	ILE	0	-0.024	-0.014	21.807	-0.027	-0.027	0.000	0.000	0.000	0.000
356	B	364	GLU	-1	-0.923	-0.973	24.188	0.200	0.200	0.000	0.000	0.000	0.000
357	B	365	LEU	0	-0.066	-0.014	23.580	-0.010	-0.010	0.000	0.000	0.000	0.000
358	B	366	PHE	0	-0.051	-0.003	24.291	-0.017	-0.017	0.000	0.000	0.000	0.000
359	B	367	ALA	0	-0.003	-0.011	28.761	0.005	0.005	0.000	0.000	0.000	0.000
360	B	368	ASP	-1	-0.882	-0.925	32.538	0.067	0.067	0.000	0.000	0.000	0.000
361	B	369	ASN	0	-0.086	-0.067	33.483	-0.002	-0.002	0.000	0.000	0.000	0.000
362	B	370	ASP	-1	-0.915	-0.955	35.880	0.044	0.044	0.000	0.000	0.000	0.000
363	B	371	PHE	0	-0.049	-0.021	37.140	-0.001	-0.001	0.000	0.000	0.000	0.000
364	B	372	THR	0	0.032	0.013	39.129	-0.003	-0.003	0.000	0.000	0.000	0.000
365	B	373	GLU	-1	-0.960	-0.966	42.534	0.017	0.017	0.000	0.000	0.000	0.000
366	B	374	ASN	0	0.062	0.032	41.863	-0.001	-0.001	0.000	0.000	0.000	0.000
367	B	375	ARG	1	0.950	0.957	34.540	-0.027	-0.027	0.000	0.000	0.000	0.000
368	B	376	ILE	0	-0.073	-0.025	38.138	0.000	0.000	0.000	0.000	0.000	0.000
369	B	377	TYR	0	-0.008	-0.016	40.124	-0.002	-0.002	0.000	0.000	0.000	0.000
370	B	378	MET	0	-0.028	0.012	34.523	0.003	0.003	0.000	0.000	0.000	0.000
371	B	379	HIS	0	0.074	0.033	34.197	-0.002	-0.002	0.000	0.000	0.000	0.000
372	B	380	PRO	0	-0.011	0.013	32.948	0.004	0.004	0.000	0.000	0.000	0.000
373	B	381	CYS	0	-0.016	0.015	30.139	0.000	0.000	0.000	0.000	0.000	0.000
374	B	382	VAL	0	0.061	0.045	29.446	0.010	0.010	0.000	0.000	0.000	0.000
375	B	383	LEU	0	-0.023	0.008	23.907	-0.012	-0.012	0.000	0.000	0.000	0.000
376	B	384	THR	0	0.039	0.000	28.246	-0.001	-0.001	0.000	0.000	0.000	0.000
377	B	385	SER	0	0.057	0.010	27.191	0.001	0.001	0.000	0.000	0.000	0.000
378	B	386	GLY	0	0.037	0.024	27.423	-0.008	-0.008	0.000	0.000	0.000	0.000
379	B	387	ARG	1	0.848	0.905	28.591	-0.028	-0.028	0.000	0.000	0.000	0.000
380	B	388	MET	0	0.050	0.030	20.727	0.003	0.003	0.000	0.000	0.000	0.000
381	B	389	SER	0	-0.035	-0.017	23.708	-0.013	-0.013	0.000	0.000	0.000	0.000
382	B	390	GLU	-1	-0.848	-0.919	25.628	-0.053	-0.053	0.000	0.000	0.000	0.000
383	B	391	LEU	0	0.041	0.012	19.962	-0.013	-0.013	0.000	0.000	0.000	0.000
384	B	392	GLY	0	-0.014	0.004	20.798	-0.018	-0.018	0.000	0.000	0.000	0.000
385	B	393	ILE	0	-0.019	-0.006	21.167	-0.029	-0.029	0.000	0.000	0.000	0.000
386	B	394	SER	0	-0.056	-0.041	21.626	-0.022	-0.022	0.000	0.000	0.000	0.000
387	B	395	PHE	0	-0.005	-0.018	16.568	-0.006	-0.006	0.000	0.000	0.000	0.000
388	B	396	GLY	0	0.030	0.031	16.517	-0.032	-0.032	0.000	0.000	0.000	0.000
389	B	397	ALA	0	0.005	-0.006	18.323	-0.025	-0.025	0.000	0.000	0.000	0.000
390	B	398	VAL	0	-0.020	-0.016	15.455	-0.025	-0.025	0.000	0.000	0.000	0.000
391	B	399	PRO	0	0.010	0.038	12.135	0.052	0.052	0.000	0.000	0.000	0.000
392	B	400	VAL	0	0.014	-0.008	9.721	-0.126	-0.126	0.000	0.000	0.000	0.000
393	B	401	THR	0	-0.022	-0.005	6.729	-0.075	-0.075	0.000	0.000	0.000	0.000
394	B	402	SER	0	-0.038	-0.025	7.861	-0.686	-0.686	0.000	0.000	0.000	0.000
395	B	403	PRO	0	0.052	0.027	10.344	0.197	0.197	0.000	0.000	0.000	0.000
396	B	404	ASP	-1	-0.854	-0.928	13.701	-0.670	-0.670	0.000	0.000	0.000	0.000
397	B	405	ASP	-1	-0.880	-0.938	12.136	-0.875	-0.875	0.000	0.000	0.000	0.000
398	B	406	ALA	0	-0.014	-0.017	15.305	0.082	0.082	0.000	0.000	0.000	0.000
399	B	407	ALA	0	-0.032	-0.012	18.027	0.053	0.053	0.000	0.000	0.000	0.000
400	B	408	GLN	0	-0.004	-0.002	15.032	0.090	0.090	0.000	0.000	0.000	0.000
401	B	409	GLY	0	0.020	0.034	20.324	0.042	0.042	0.000	0.000	0.000	0.000
402	B	410	SER	0	-0.087	-0.065	19.262	0.009	0.009	0.000	0.000	0.000	0.000
403	B	411	GLY	0	0.001	0.008	21.455	0.003	0.003	0.000	0.000	0.000	0.000
404	B	412	HIS	0	0.014	0.001	20.383	0.037	0.037	0.000	0.000	0.000	0.000
405	B	413	THR	0	0.057	0.021	25.771	-0.003	-0.003	0.000	0.000	0.000	0.000
406	B	414	LYS	1	0.890	0.944	27.925	0.046	0.046	0.000	0.000	0.000	0.000
407	B	415	ALA	0	0.023	0.010	26.778	-0.001	-0.001	0.000	0.000	0.000	0.000
408	B	416	VAL	0	0.045	0.029	28.787	-0.005	-0.005	0.000	0.000	0.000	0.000
409	B	417	LEU	0	-0.060	-0.036	32.053	0.003	0.003	0.000	0.000	0.000	0.000
410	B	418	ASN	0	-0.018	0.001	29.035	0.006	0.006	0.000	0.000	0.000	0.000
411	B	419	TYR	0	-0.032	-0.017	31.828	-0.007	-0.007	0.000	0.000	0.000	0.000
412	B	420	LYS	1	0.939	0.985	34.593	0.128	0.128	0.000	0.000	0.000	0.000
413	B	421	THR	0	0.006	-0.011	37.532	0.005	0.005	0.000	0.000	0.000	0.000
414	B	422	LYS	1	0.949	0.976	39.730	0.099	0.099	0.000	0.000	0.000	0.000
415	B	423	THR	0	0.040	-0.007	43.060	-0.002	-0.002	0.000	0.000	0.000	0.000
416	B	424	GLU	-1	-0.963	-0.971	43.470	-0.090	-0.090	0.000	0.000	0.000	0.000
417	B	425	VAL	0	-0.036	-0.010	39.384	-0.002	-0.002	0.000	0.000	0.000	0.000
418	B	426	GLY	0	0.036	0.016	41.564	-0.002	-0.002	0.000	0.000	0.000	0.000
419	B	427	ASN	0	-0.047	-0.023	41.798	0.000	0.000	0.000	0.000	0.000	0.000
420	B	428	PRO	0	0.078	0.044	37.101	0.004	0.004	0.000	0.000	0.000	0.000
421	B	429	CYS	0	-0.022	0.005	36.517	0.004	0.004	0.000	0.000	0.000	0.000
422	B	430	ALA	0	0.042	0.011	38.143	0.003	0.003	0.000	0.000	0.000	0.000
423	B	431	CYS	0	-0.033	-0.013	40.525	0.005	0.005	0.000	0.000	0.000	0.000
424	B	432	ILE	0	0.020	0.009	34.482	0.003	0.003	0.000	0.000	0.000	0.000
425	B	433	ILE	0	-0.056	-0.035	37.552	0.004	0.004	0.000	0.000	0.000	0.000
426	B	434	SER	0	0.011	-0.003	39.004	0.004	0.004	0.000	0.000	0.000	0.000
427	B	435	SER	0	0.053	0.033	38.927	0.003	0.003	0.000	0.000	0.000	0.000
428	B	436	LEU	0	-0.038	-0.030	34.215	0.003	0.003	0.000	0.000	0.000	0.000
429	B	437	PHE	0	-0.010	-0.007	38.210	0.004	0.004	0.000	0.000	0.000	0.000
430	B	438	GLU	-1	-0.950	-0.984	41.266	-0.043	-0.043	0.000	0.000	0.000	0.000
431	B	439	ILE	0	-0.009	-0.004	37.204	0.003	0.003	0.000	0.000	0.000	0.000
432	B	440	GLN	0	0.009	-0.009	37.908	0.000	0.000	0.000	0.000	0.000	0.000
433	B	441	LYS	1	0.894	0.929	40.318	0.033	0.033	0.000	0.000	0.000	0.000
434	B	442	ALA	0	-0.024	0.007	42.791	0.002	0.002	0.000	0.000	0.000	0.000
435	B	443	GLY	0	-0.033	-0.019	41.032	0.002	0.002	0.000	0.000	0.000	0.000
436	B	444	TYR	0	-0.116	-0.088	36.164	0.001	0.001	0.000	0.000	0.000	0.000
437	B	445	ASP	-1	-0.819	-0.880	42.406	-0.007	-0.007	0.000	0.000	0.000	0.000
438	B	446	ILE	0	0.003	-0.020	42.996	0.001	0.001	0.000	0.000	0.000	0.000
439	B	447	GLU	-1	-0.965	-0.988	44.500	-0.008	-0.008	0.000	0.000	0.000	0.000
440	B	448	SER	0	-0.001	-0.009	45.308	0.002	0.002	0.000	0.000	0.000	0.000
441	B	449	MET	0	-0.100	-0.028	39.952	0.002	0.002	0.000	0.000	0.000	0.000
442	B	450	ASP	-1	-0.814	-0.905	40.091	0.007	0.007	0.000	0.000	0.000	0.000
443	B	451	ILE	0	-0.093	-0.061	36.678	-0.003	-0.003	0.000	0.000	0.000	0.000
444	B	452	VAL	0	0.070	0.054	38.581	0.000	0.000	0.000	0.000	0.000	0.000
445	B	453	ALA	0	-0.015	-0.023	34.538	-0.003	-0.003	0.000	0.000	0.000	0.000
446	B	454	SER	0	0.037	0.011	36.496	-0.003	-0.003	0.000	0.000	0.000	0.000
447	B	455	GLU	-1	-0.783	-0.910	38.384	-0.028	-0.028	0.000	0.000	0.000	0.000
448	B	456	HIS	0	-0.015	-0.006	35.005	-0.001	-0.001	0.000	0.000	0.000	0.000
449	B	457	LEU	0	-0.056	-0.040	32.964	-0.002	-0.002	0.000	0.000	0.000	0.000
450	B	458	LEU	0	0.064	0.037	36.997	-0.004	-0.004	0.000	0.000	0.000	0.000
451	B	459	HIS	0	0.016	0.009	40.301	-0.001	-0.001	0.000	0.000	0.000	0.000
452	B	460	GLN	0	-0.042	-0.039	34.188	-0.001	-0.001	0.000	0.000	0.000	0.000
453	B	461	SER	0	0.041	0.038	38.560	-0.002	-0.002	0.000	0.000	0.000	0.000
454	B	462	LEU	0	-0.040	-0.025	39.745	-0.001	-0.001	0.000	0.000	0.000	0.000
455	B	463	VAL	0	-0.026	-0.014	40.000	0.001	0.001	0.000	0.000	0.000	0.000
456	B	464	GLY	0	-0.038	-0.011	40.765	0.000	0.000	0.000	0.000	0.000	0.000
457	B	465	LYS	1	0.830	0.936	31.994	0.060	0.060	0.000	0.000	0.000	0.000
458	B	466	ARG	1	0.925	0.970	35.331	0.077	0.077	0.000	0.000	0.000	0.000
459	B	467	SER	0	0.069	0.029	29.319	-0.010	-0.010	0.000	0.000	0.000	0.000
460	B	468	PRO	0	0.005	0.004	27.401	0.012	0.012	0.000	0.000	0.000	0.000
461	B	469	PHE	0	0.023	0.014	23.225	0.013	0.013	0.000	0.000	0.000	0.000
462	B	470	GLN	0	0.027	0.014	28.383	0.006	0.006	0.000	0.000	0.000	0.000
463	B	471	ASN	0	-0.051	-0.039	31.938	0.005	0.005	0.000	0.000	0.000	0.000
464	B	472	ALA	0	0.041	0.006	33.701	-0.004	-0.004	0.000	0.000	0.000	0.000
465	B	473	TYR	0	0.079	0.040	36.992	0.003	0.003	0.000	0.000	0.000	0.000
466	B	474	LEU	0	-0.079	-0.053	38.803	0.003	0.003	0.000	0.000	0.000	0.000
467	B	475	ILE	0	-0.002	0.021	40.051	-0.002	-0.002	0.000	0.000	0.000	0.000
468	B	476	LYS	1	0.886	0.959	42.559	0.039	0.039	0.000	0.000	0.000	0.000
469	B	477	GLY	0	0.040	0.017	46.359	-0.002	-0.002	0.000	0.000	0.000	0.000
470	B	478	ASN	0	-0.004	-0.011	46.535	0.000	0.000	0.000	0.000	0.000	0.000
471	B	479	ALA	0	0.028	0.008	44.503	-0.001	-0.001	0.000	0.000	0.000	0.000
472	B	480	THR	0	-0.029	-0.029	46.646	0.000	0.000	0.000	0.000	0.000	0.000
473	B	481	ASN	0	-0.003	-0.005	49.551	0.002	0.002	0.000	0.000	0.000	0.000
474	B	482	ILE	0	-0.051	0.014	47.094	0.000	0.000	0.000	0.000	0.000	0.000
475	B	483	ASN	0	-0.007	-0.005	50.837	0.002	0.002	0.000	0.000	0.000	0.000
476	B	484	ILE	0	-0.001	0.001	47.888	-0.003	-0.003	0.000	0.000	0.000	0.000
477	B	485	ILE	0	0.003	0.007	50.887	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:0:SER)