FMO DATABASE

FMODB ID: VR1J1

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	OptAll
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	-9171856.84106
FMO2-HF: Nuclear repulsion	8983947.892058
FMO2-HF: Total energy	-187908.949002
FMO2-MP2: Total energy	-188455.599535

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.
-24.532	-27.024	18.421	-9.503	-6.424	-0.063

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 : 0.002 / q_NPA : -0.011

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	-0.778	-0.866	1.664	-27.550	-30.151	18.423	-9.491	-6.330	-0.063
4	B	3	ASN	0	-0.024	-0.029	4.680	-0.550	-0.502	-0.001	-0.007	-0.039	0.000
5	B	4	LYS	1	0.843	0.911	4.621	5.078	5.139	-0.001	-0.005	-0.055	0.000
6	B	5	ILE	0	-0.021	0.004	9.788	0.104	0.104	0.000	0.000	0.000	0.000
7	B	6	VAL	0	-0.029	-0.023	10.823	0.131	0.131	0.000	0.000	0.000	0.000
8	B	7	ALA	0	-0.001	0.000	13.443	0.022	0.022	0.000	0.000	0.000	0.000
9	B	8	SER	0	-0.070	-0.058	16.995	0.053	0.053	0.000	0.000	0.000	0.000
10	B	9	THR	0	0.007	-0.035	18.678	0.039	0.039	0.000	0.000	0.000	0.000
11	B	10	LYS	1	0.898	0.934	21.451	0.167	0.167	0.000	0.000	0.000	0.000
12	B	11	GLU	-1	-0.748	-0.877	23.781	-0.220	-0.220	0.000	0.000	0.000	0.000
13	B	12	GLU	-1	-0.742	-0.799	18.536	-0.328	-0.328	0.000	0.000	0.000	0.000
14	B	13	PHE	0	0.032	0.013	18.614	-0.042	-0.042	0.000	0.000	0.000	0.000
15	B	14	ASN	0	-0.065	-0.035	20.712	-0.020	-0.020	0.000	0.000	0.000	0.000
16	B	15	THR	0	-0.029	-0.007	21.453	0.000	0.000	0.000	0.000	0.000	0.000
17	B	16	TRP	0	0.009	0.003	14.042	0.040	0.040	0.000	0.000	0.000	0.000
18	B	17	TYR	0	0.029	0.004	19.270	-0.023	-0.023	0.000	0.000	0.000	0.000
19	B	18	LYS	1	0.981	0.989	21.386	0.279	0.279	0.000	0.000	0.000	0.000
20	B	19	GLN	0	0.005	0.005	18.097	0.049	0.049	0.000	0.000	0.000	0.000
21	B	20	PHE	0	-0.015	-0.005	16.453	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	21	ALA	0	0.018	-0.016	20.446	0.002	0.002	0.000	0.000	0.000	0.000
23	B	22	GLU	-1	-0.857	-0.921	23.971	-0.341	-0.341	0.000	0.000	0.000	0.000
24	B	23	LYS	1	0.869	0.921	16.038	0.902	0.902	0.000	0.000	0.000	0.000
25	B	24	HIS	1	0.773	0.873	17.925	0.636	0.636	0.000	0.000	0.000	0.000
26	B	25	LYS	1	0.811	0.917	23.270	0.370	0.370	0.000	0.000	0.000	0.000
27	B	26	LEU	0	-0.028	0.006	22.910	0.016	0.016	0.000	0.000	0.000	0.000
28	B	27	ASN	0	0.028	0.006	27.072	0.027	0.027	0.000	0.000	0.000	0.000
29	B	28	ASN	0	0.000	0.005	30.506	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	29	LYS	1	0.934	0.980	32.977	0.168	0.168	0.000	0.000	0.000	0.000
31	B	30	TYR	0	0.045	0.002	34.229	0.019	0.019	0.000	0.000	0.000	0.000
32	B	31	THR	0	-0.009	0.000	30.614	0.006	0.006	0.000	0.000	0.000	0.000
33	B	32	GLU	-1	-0.845	-0.940	33.468	-0.135	-0.135	0.000	0.000	0.000	0.000
34	B	33	SER	0	-0.059	-0.047	27.804	-0.007	-0.007	0.000	0.000	0.000	0.000
35	B	34	ALA	0	0.000	0.004	27.719	0.001	0.001	0.000	0.000	0.000	0.000
36	B	35	SER	0	-0.036	-0.027	26.234	-0.019	-0.019	0.000	0.000	0.000	0.000
37	B	36	PHE	0	0.053	0.016	20.772	-0.010	-0.010	0.000	0.000	0.000	0.000
38	B	37	CYS	0	-0.049	-0.008	26.616	0.014	0.014	0.000	0.000	0.000	0.000
39	B	38	ALA	0	0.040	0.023	30.137	0.009	0.009	0.000	0.000	0.000	0.000
40	B	39	GLU	-1	-0.960	-0.985	31.999	-0.160	-0.160	0.000	0.000	0.000	0.000
41	B	40	ILE	0	-0.010	-0.010	33.316	-0.009	-0.009	0.000	0.000	0.000	0.000
42	B	41	PRO	0	0.028	0.018	32.008	0.006	0.006	0.000	0.000	0.000	0.000
43	B	42	GLN	0	0.030	0.010	34.753	0.012	0.012	0.000	0.000	0.000	0.000
44	B	43	LEU	0	-0.027	-0.024	33.516	0.002	0.002	0.000	0.000	0.000	0.000
45	B	44	ASP	-1	-0.804	-0.892	37.226	-0.082	-0.082	0.000	0.000	0.000	0.000
46	B	45	THR	0	-0.019	0.001	36.696	0.008	0.008	0.000	0.000	0.000	0.000
47	B	46	TYR	0	-0.056	-0.065	31.967	0.007	0.007	0.000	0.000	0.000	0.000
48	B	47	LYS	1	0.809	0.898	37.760	0.069	0.069	0.000	0.000	0.000	0.000
49	B	48	TYR	0	-0.002	-0.028	41.070	0.006	0.006	0.000	0.000	0.000	0.000
50	B	49	LYS	1	0.832	0.906	37.112	0.079	0.079	0.000	0.000	0.000	0.000
51	B	50	MET	0	-0.062	0.001	37.190	0.005	0.005	0.000	0.000	0.000	0.000
52	B	51	GLU	-1	-0.853	-0.920	40.687	-0.055	-0.055	0.000	0.000	0.000	0.000
53	B	52	LEU	0	-0.038	-0.006	43.253	0.004	0.004	0.000	0.000	0.000	0.000
54	B	53	ALA	0	-0.020	0.007	40.040	0.002	0.002	0.000	0.000	0.000	0.000
55	B	54	SER	0	0.031	0.014	41.807	0.003	0.003	0.000	0.000	0.000	0.000
56	B	55	THR	0	-0.007	-0.006	39.199	0.002	0.002	0.000	0.000	0.000	0.000
57	B	56	ASP	-1	-0.745	-0.872	38.407	-0.028	-0.028	0.000	0.000	0.000	0.000
58	B	57	ASN	0	-0.075	-0.045	33.418	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	58	GLU	-1	-0.799	-0.876	34.084	-0.074	-0.074	0.000	0.000	0.000	0.000
60	B	59	ARG	1	0.846	0.910	35.763	0.028	0.028	0.000	0.000	0.000	0.000
61	B	60	ASP	-1	-0.863	-0.913	32.080	-0.053	-0.053	0.000	0.000	0.000	0.000
62	B	61	ALA	0	-0.051	0.003	30.967	-0.011	-0.011	0.000	0.000	0.000	0.000
63	B	62	ILE	0	0.000	0.016	31.563	-0.015	-0.015	0.000	0.000	0.000	0.000
64	B	63	TYR	0	0.039	0.014	33.434	-0.009	-0.009	0.000	0.000	0.000	0.000
65	B	64	SER	0	-0.058	-0.057	28.104	-0.012	-0.012	0.000	0.000	0.000	0.000
66	B	65	SER	0	-0.012	-0.033	28.807	-0.019	-0.019	0.000	0.000	0.000	0.000
67	B	66	ALA	0	0.027	0.028	29.820	-0.014	-0.014	0.000	0.000	0.000	0.000
68	B	67	LEU	0	-0.024	-0.011	29.302	-0.008	-0.008	0.000	0.000	0.000	0.000
69	B	68	ILE	0	-0.050	-0.007	24.555	-0.014	-0.014	0.000	0.000	0.000	0.000
70	B	69	GLU	-1	-0.854	-0.904	27.221	-0.198	-0.198	0.000	0.000	0.000	0.000
71	B	70	ALA	0	-0.011	-0.001	29.645	-0.008	-0.008	0.000	0.000	0.000	0.000
72	B	71	THR	0	-0.060	-0.061	27.340	-0.007	-0.007	0.000	0.000	0.000	0.000
73	B	72	ARG	1	0.864	0.938	22.087	0.284	0.284	0.000	0.000	0.000	0.000
74	B	73	PHE	0	0.051	0.026	23.514	-0.033	-0.033	0.000	0.000	0.000	0.000
75	B	74	CYS	0	-0.051	-0.001	26.303	-0.005	-0.005	0.000	0.000	0.000	0.000
76	B	75	ALA	0	0.068	0.033	24.120	0.013	0.013	0.000	0.000	0.000	0.000
77	B	76	PRO	0	-0.013	-0.004	25.846	-0.013	-0.013	0.000	0.000	0.000	0.000
78	B	77	ILE	0	0.023	0.008	20.914	-0.008	-0.008	0.000	0.000	0.000	0.000
79	B	78	MET	0	0.009	0.022	21.655	-0.030	-0.030	0.000	0.000	0.000	0.000
80	B	79	GLU	-1	-0.796	-0.899	22.450	-0.244	-0.244	0.000	0.000	0.000	0.000
81	B	80	CYS	0	-0.033	-0.008	20.663	0.017	0.017	0.000	0.000	0.000	0.000
82	B	81	ALA	0	0.022	0.019	17.925	-0.013	-0.013	0.000	0.000	0.000	0.000
83	B	82	TRP	0	-0.037	-0.030	17.995	-0.018	-0.018	0.000	0.000	0.000	0.000
84	B	83	ALA	0	0.003	-0.006	19.729	0.018	0.018	0.000	0.000	0.000	0.000
85	B	84	SER	0	0.027	0.019	15.404	0.054	0.054	0.000	0.000	0.000	0.000
86	B	85	CYS	0	-0.056	0.003	14.569	-0.043	-0.043	0.000	0.000	0.000	0.000
87	B	86	THR	0	0.028	0.006	11.304	0.084	0.084	0.000	0.000	0.000	0.000
88	B	87	GLY	0	0.019	0.014	14.066	0.090	0.090	0.000	0.000	0.000	0.000
89	B	88	THR	0	-0.020	-0.019	17.540	0.058	0.058	0.000	0.000	0.000	0.000
90	B	89	VAL	0	-0.009	0.006	13.720	0.049	0.049	0.000	0.000	0.000	0.000
91	B	90	LYS	1	0.772	0.864	15.906	0.025	0.025	0.000	0.000	0.000	0.000
92	B	91	ARG	1	0.878	0.933	17.238	0.159	0.159	0.000	0.000	0.000	0.000
93	B	92	GLY	0	0.013	0.008	20.272	0.016	0.016	0.000	0.000	0.000	0.000
94	B	93	LEU	0	-0.003	0.000	16.328	0.014	0.014	0.000	0.000	0.000	0.000
95	B	94	GLU	-1	-0.762	-0.868	19.757	0.074	0.074	0.000	0.000	0.000	0.000
96	B	95	TRP	0	-0.047	-0.028	22.164	0.006	0.006	0.000	0.000	0.000	0.000
97	B	96	PHE	0	0.029	0.004	23.583	-0.004	-0.004	0.000	0.000	0.000	0.000
98	B	97	ASP	-1	-0.867	-0.920	22.100	0.183	0.183	0.000	0.000	0.000	0.000
99	B	98	LYS	1	0.895	0.956	25.555	-0.058	-0.058	0.000	0.000	0.000	0.000
100	B	99	ASN	0	-0.021	-0.020	27.941	-0.007	-0.007	0.000	0.000	0.000	0.000
101	B	100	LYS	1	0.909	0.954	27.682	-0.130	-0.130	0.000	0.000	0.000	0.000
102	B	101	ASP	-1	-0.825	-0.900	30.589	0.094	0.094	0.000	0.000	0.000	0.000
103	B	102	SER	0	-0.003	0.007	33.488	-0.007	-0.007	0.000	0.000	0.000	0.000
104	B	103	ASP	-1	-0.857	-0.937	35.695	0.035	0.035	0.000	0.000	0.000	0.000
105	B	104	THR	0	-0.094	-0.054	34.915	-0.003	-0.003	0.000	0.000	0.000	0.000
106	B	105	VAL	0	0.019	0.015	30.482	-0.004	-0.004	0.000	0.000	0.000	0.000
107	B	106	LYS	1	0.922	0.963	33.872	-0.074	-0.074	0.000	0.000	0.000	0.000
108	B	107	VAL	0	-0.002	-0.005	35.285	0.004	0.004	0.000	0.000	0.000	0.000
109	B	108	TRP	0	-0.008	-0.018	30.200	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	109	ASP	-1	-0.791	-0.856	29.565	0.102	0.102	0.000	0.000	0.000	0.000
111	B	110	ALA	0	0.006	-0.006	32.147	0.010	0.010	0.000	0.000	0.000	0.000
112	B	111	ASN	0	-0.042	-0.023	34.520	0.004	0.004	0.000	0.000	0.000	0.000
113	B	112	TYR	0	-0.034	-0.018	28.387	-0.004	-0.004	0.000	0.000	0.000	0.000
114	B	113	GLN	0	0.040	-0.004	30.006	-0.010	-0.010	0.000	0.000	0.000	0.000
115	B	114	LYS	1	0.842	0.927	33.983	-0.051	-0.051	0.000	0.000	0.000	0.000
116	B	115	LEU	0	-0.017	-0.018	34.857	-0.006	-0.006	0.000	0.000	0.000	0.000
117	B	116	ARG	1	0.793	0.884	30.569	-0.083	-0.083	0.000	0.000	0.000	0.000
118	B	117	THR	0	-0.009	-0.017	34.607	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	118	GLU	-1	-0.820	-0.885	38.265	0.041	0.041	0.000	0.000	0.000	0.000
120	B	119	THR	0	-0.030	-0.036	39.277	0.000	0.000	0.000	0.000	0.000	0.000
121	B	120	PRO	0	-0.050	-0.015	39.212	0.003	0.003	0.000	0.000	0.000	0.000
122	B	121	PRO	0	0.035	0.023	41.236	-0.004	-0.004	0.000	0.000	0.000	0.000
123	B	122	ALA	0	0.066	0.017	42.556	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	123	GLU	-1	-0.795	-0.899	43.001	0.007	0.007	0.000	0.000	0.000	0.000
125	B	124	ALA	0	0.035	0.018	38.743	0.000	0.000	0.000	0.000	0.000	0.000
126	B	125	LEU	0	-0.017	0.016	38.123	0.000	0.000	0.000	0.000	0.000	0.000
127	B	126	LEU	0	-0.034	-0.025	38.709	-0.004	-0.004	0.000	0.000	0.000	0.000
128	B	127	ALA	0	-0.037	-0.005	37.818	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	128	TYR	0	0.054	0.014	31.053	-0.004	-0.004	0.000	0.000	0.000	0.000
130	B	129	GLN	0	-0.025	-0.026	34.350	-0.008	-0.008	0.000	0.000	0.000	0.000
131	B	130	LYS	1	0.936	0.965	35.649	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	131	ALA	0	0.009	0.024	32.164	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	132	ALA	0	0.016	0.017	30.803	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	133	LEU	0	-0.043	-0.037	31.100	-0.010	-0.010	0.000	0.000	0.000	0.000
135	B	134	ASN	0	-0.037	-0.022	32.636	-0.008	-0.008	0.000	0.000	0.000	0.000
136	B	135	TRP	0	0.016	0.018	22.786	-0.016	-0.016	0.000	0.000	0.000	0.000
137	B	136	ARG	1	0.771	0.839	27.851	0.078	0.078	0.000	0.000	0.000	0.000
138	B	137	LYS	1	0.815	0.904	28.863	0.011	0.011	0.000	0.000	0.000	0.000
139	B	138	ASP	-1	-0.803	-0.888	28.832	-0.024	-0.024	0.000	0.000	0.000	0.000
140	B	139	VAL	0	-0.038	-0.008	22.857	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	140	GLY	0	0.016	0.017	24.586	-0.019	-0.019	0.000	0.000	0.000	0.000
142	B	141	PHE	0	-0.008	-0.010	23.061	-0.018	-0.018	0.000	0.000	0.000	0.000
143	B	142	SER	0	-0.035	-0.030	26.170	-0.015	-0.015	0.000	0.000	0.000	0.000
144	B	143	ILE	0	0.024	0.007	24.356	0.002	0.002	0.000	0.000	0.000	0.000
145	B	144	GLY	0	0.050	0.018	28.443	-0.007	-0.007	0.000	0.000	0.000	0.000
146	B	145	GLU	-1	-0.882	-0.928	31.170	-0.115	-0.115	0.000	0.000	0.000	0.000
147	B	146	TYR	0	-0.001	0.005	29.775	0.008	0.008	0.000	0.000	0.000	0.000
148	B	147	THR	0	0.056	0.040	26.189	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	148	SER	0	-0.067	-0.011	29.430	0.013	0.013	0.000	0.000	0.000	0.000
150	B	149	ILE	0	0.010	-0.006	32.628	0.003	0.003	0.000	0.000	0.000	0.000
151	B	150	LEU	0	0.007	0.012	35.442	0.004	0.004	0.000	0.000	0.000	0.000
152	B	151	LYS	1	0.896	0.933	38.084	0.069	0.069	0.000	0.000	0.000	0.000
153	B	152	LYS	1	0.960	0.987	40.945	0.087	0.087	0.000	0.000	0.000	0.000
154	B	153	ALA	0	0.040	0.019	43.850	0.002	0.002	0.000	0.000	0.000	0.000
155	B	154	VAL	0	-0.030	-0.006	44.834	-0.004	-0.004	0.000	0.000	0.000	0.000
156	B	155	ALA	0	-0.003	0.008	46.528	0.002	0.002	0.000	0.000	0.000	0.000
157	B	156	ALA	0	0.069	0.026	48.451	0.002	0.002	0.000	0.000	0.000	0.000
158	B	157	GLU	-1	-0.907	-0.960	50.563	-0.054	-0.054	0.000	0.000	0.000	0.000
159	B	158	TYR	0	-0.018	-0.024	41.356	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	159	LYS	1	0.902	0.962	47.179	0.076	0.076	0.000	0.000	0.000	0.000
161	B	160	VAL	0	0.034	0.023	45.173	-0.005	-0.005	0.000	0.000	0.000	0.000
162	B	161	PRO	0	0.032	0.012	45.289	0.004	0.004	0.000	0.000	0.000	0.000
163	B	162	GLY	0	0.026	0.004	48.388	0.002	0.002	0.000	0.000	0.000	0.000
164	B	163	THR	0	0.022	0.003	46.715	0.003	0.003	0.000	0.000	0.000	0.000
165	B	164	VAL	0	0.072	0.040	44.056	0.000	0.000	0.000	0.000	0.000	0.000
166	B	165	ILE	0	-0.059	-0.017	47.367	0.002	0.002	0.000	0.000	0.000	0.000
167	B	166	ASN	0	0.038	0.008	49.878	0.003	0.003	0.000	0.000	0.000	0.000
168	B	167	ASN	0	0.050	0.049	44.813	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	168	ILE	0	0.027	0.000	43.431	0.001	0.001	0.000	0.000	0.000	0.000
170	B	169	LYS	1	0.885	0.950	46.880	0.054	0.054	0.000	0.000	0.000	0.000
171	B	170	GLU	-1	-0.803	-0.877	48.463	-0.048	-0.048	0.000	0.000	0.000	0.000
172	B	171	MET	0	-0.015	0.011	40.994	0.001	0.001	0.000	0.000	0.000	0.000
173	B	172	LEU	0	0.019	0.000	46.468	0.003	0.003	0.000	0.000	0.000	0.000
174	B	173	SER	0	-0.004	0.006	48.203	0.004	0.004	0.000	0.000	0.000	0.000
175	B	174	ASP	-1	-0.781	-0.896	47.054	-0.029	-0.029	0.000	0.000	0.000	0.000
176	B	175	MET	0	-0.015	0.007	43.400	0.001	0.001	0.000	0.000	0.000	0.000
177	B	176	ILE	0	-0.041	-0.025	47.196	0.003	0.003	0.000	0.000	0.000	0.000
178	B	177	ARG	1	0.857	0.934	50.593	0.035	0.035	0.000	0.000	0.000	0.000
179	B	178	ARG	1	0.784	0.877	43.639	0.037	0.037	0.000	0.000	0.000	0.000
180	B	179	ARG	1	0.887	0.936	47.523	0.030	0.030	0.000	0.000	0.000	0.000
181	B	180	ASN	0	0.000	-0.006	49.269	0.002	0.002	0.000	0.000	0.000	0.000
182	B	181	ARG	1	0.950	0.979	48.599	0.024	0.024	0.000	0.000	0.000	0.000
183	B	182	ILE	0	-0.035	-0.004	45.193	0.002	0.002	0.000	0.000	0.000	0.000
184	B	183	ILE	0	-0.042	-0.024	49.430	0.002	0.002	0.000	0.000	0.000	0.000
185	B	184	ASN	0	-0.045	-0.001	52.382	0.003	0.003	0.000	0.000	0.000	0.000
186	B	185	GLY	0	0.024	0.003	54.406	0.000	0.000	0.000	0.000	0.000	0.000
187	B	186	GLY	0	-0.029	-0.013	54.294	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	196	VAL	0	0.064	0.018	68.899	0.000	0.000	0.000	0.000	0.000	0.000
189	B	197	GLY	0	0.010	0.007	65.995	0.000	0.000	0.000	0.000	0.000	0.000
190	B	198	ARG	1	0.916	0.948	65.104	0.016	0.016	0.000	0.000	0.000	0.000
191	B	199	GLU	-1	-0.829	-0.909	66.172	-0.014	-0.014	0.000	0.000	0.000	0.000
192	B	200	HIS	0	0.074	0.032	66.778	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	201	LEU	0	-0.028	-0.005	60.734	0.000	0.000	0.000	0.000	0.000	0.000
194	B	202	ASP	-1	-0.790	-0.886	62.553	-0.023	-0.023	0.000	0.000	0.000	0.000
195	B	203	TRP	0	0.015	0.011	64.372	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	204	CYS	0	-0.057	-0.023	60.935	0.000	0.000	0.000	0.000	0.000	0.000
197	B	205	ARG	1	0.766	0.865	58.780	0.024	0.024	0.000	0.000	0.000	0.000
198	B	206	GLU	-1	-0.807	-0.892	60.549	-0.025	-0.025	0.000	0.000	0.000	0.000
199	B	207	PHE	0	0.006	0.030	60.750	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	208	ALA	0	-0.014	-0.013	57.137	0.000	0.000	0.000	0.000	0.000	0.000
201	B	209	SER	0	-0.119	-0.074	57.622	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	210	GLY	0	0.063	0.028	58.856	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	211	LYS	1	0.796	0.905	60.287	0.025	0.025	0.000	0.000	0.000	0.000
204	B	212	PHE	0	0.033	-0.005	62.399	0.001	0.001	0.000	0.000	0.000	0.000
205	B	213	LEU	0	0.038	0.011	64.128	0.001	0.001	0.000	0.000	0.000	0.000
206	B	214	ASN	0	-0.001	0.001	66.393	0.001	0.001	0.000	0.000	0.000	0.000
207	B	215	ALA	0	-0.029	-0.016	65.629	0.001	0.001	0.000	0.000	0.000	0.000
208	B	216	PHE	0	-0.010	-0.008	67.734	0.001	0.001	0.000	0.000	0.000	0.000
209	B	217	ASN	0	-0.036	-0.014	71.043	0.001	0.001	0.000	0.000	0.000	0.000
210	B	218	PRO	0	0.016	0.015	69.100	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	219	PRO	0	0.014	0.021	69.830	0.001	0.001	0.000	0.000	0.000	0.000
212	B	220	TRP	0	-0.070	-0.040	65.548	0.000	0.000	0.000	0.000	0.000	0.000
213	B	221	GLY	0	0.013	0.006	72.955	0.001	0.001	0.000	0.000	0.000	0.000
214	B	222	GLU	-1	-0.781	-0.877	72.074	-0.006	-0.006	0.000	0.000	0.000	0.000
215	B	223	ILE	0	0.020	0.009	65.731	0.000	0.000	0.000	0.000	0.000	0.000
216	B	224	ASN	0	0.018	-0.001	66.613	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	225	LYS	1	0.791	0.895	67.910	0.007	0.007	0.000	0.000	0.000	0.000
218	B	226	ALA	0	0.033	0.027	67.662	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	227	GLY	0	0.037	0.011	67.342	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	228	LYS	1	0.929	0.940	68.608	0.004	0.004	0.000	0.000	0.000	0.000
221	B	229	SER	0	-0.005	0.013	63.879	0.001	0.001	0.000	0.000	0.000	0.000
222	B	230	GLY	0	0.014	0.017	65.119	0.001	0.001	0.000	0.000	0.000	0.000
223	B	231	TYR	0	0.023	0.000	59.379	0.000	0.000	0.000	0.000	0.000	0.000
224	B	232	PRO	0	0.062	0.028	62.694	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	233	LEU	0	-0.015	0.006	63.723	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	234	LEU	0	0.064	0.032	61.719	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	235	ALA	0	-0.011	-0.007	59.761	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	236	THR	0	-0.021	-0.030	59.204	0.000	0.000	0.000	0.000	0.000	0.000
229	B	237	GLY	0	-0.010	-0.009	60.228	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	238	LEU	0	0.002	-0.012	56.930	-0.002	-0.002	0.000	0.000	0.000	0.000
231	B	239	ALA	0	0.012	0.006	55.399	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	240	LYS	1	0.882	0.928	55.108	0.013	0.013	0.000	0.000	0.000	0.000
233	B	241	LEU	0	0.019	0.008	56.181	-0.002	-0.002	0.000	0.000	0.000	0.000
234	B	242	VAL	0	-0.045	-0.015	50.149	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	243	GLU	-1	-0.857	-0.913	51.239	-0.015	-0.015	0.000	0.000	0.000	0.000
236	B	244	LEU	0	-0.008	0.020	52.427	-0.002	-0.002	0.000	0.000	0.000	0.000
237	B	245	GLU	-1	-0.837	-0.913	52.824	-0.030	-0.030	0.000	0.000	0.000	0.000
238	B	246	GLY	0	0.047	0.028	49.319	-0.003	-0.003	0.000	0.000	0.000	0.000
239	B	247	LYS	1	0.888	0.924	42.957	0.036	0.036	0.000	0.000	0.000	0.000
240	B	248	ASP	-1	-0.812	-0.899	48.287	-0.037	-0.037	0.000	0.000	0.000	0.000
241	B	249	VAL	0	0.057	0.032	49.589	0.000	0.000	0.000	0.000	0.000	0.000
242	B	250	MET	0	0.022	0.017	50.731	0.001	0.001	0.000	0.000	0.000	0.000
243	B	251	ASP	-1	-0.860	-0.912	47.453	-0.029	-0.029	0.000	0.000	0.000	0.000
244	B	252	LYS	1	0.857	0.929	50.969	0.037	0.037	0.000	0.000	0.000	0.000
245	B	253	ALA	0	0.087	0.042	54.060	0.001	0.001	0.000	0.000	0.000	0.000
246	B	254	LYS	1	0.828	0.919	49.083	0.024	0.024	0.000	0.000	0.000	0.000
247	B	255	ALA	0	-0.009	-0.003	53.635	0.001	0.001	0.000	0.000	0.000	0.000
248	B	256	SER	0	0.018	-0.003	55.320	0.001	0.001	0.000	0.000	0.000	0.000
249	B	257	ILE	0	-0.011	-0.016	57.334	0.001	0.001	0.000	0.000	0.000	0.000
250	B	258	ALA	0	-0.014	-0.002	56.065	0.001	0.001	0.000	0.000	0.000	0.000
251	B	259	GLN	0	-0.007	-0.007	58.200	0.000	0.000	0.000	0.000	0.000	0.000
252	B	260	LEU	0	-0.002	0.011	60.708	0.000	0.000	0.000	0.000	0.000	0.000
253	B	261	GLU	-1	-0.805	-0.886	60.017	-0.010	-0.010	0.000	0.000	0.000	0.000
254	B	262	GLY	0	-0.003	0.003	61.562	0.001	0.001	0.000	0.000	0.000	0.000
255	B	263	TRP	0	0.032	0.015	62.659	0.001	0.001	0.000	0.000	0.000	0.000
256	B	264	VAL	0	0.033	0.009	65.921	0.000	0.000	0.000	0.000	0.000	0.000
257	B	265	LYS	1	0.845	0.912	61.554	0.011	0.011	0.000	0.000	0.000	0.000
258	B	266	GLU	-1	-0.921	-0.947	66.180	-0.018	-0.018	0.000	0.000	0.000	0.000
259	B	267	ASN	0	-0.065	-0.049	67.788	0.000	0.000	0.000	0.000	0.000	0.000
260	B	268	LYS	1	0.848	0.926	69.084	0.014	0.014	0.000	0.000	0.000	0.000
261	B	269	ASP	-1	-0.871	-0.940	71.840	-0.011	-0.011	0.000	0.000	0.000	0.000
262	B	270	GLN	0	-0.081	-0.033	74.568	0.000	0.000	0.000	0.000	0.000	0.000
263	B	271	VAL	0	-0.058	-0.028	71.458	0.000	0.000	0.000	0.000	0.000	0.000
264	B	272	ASP	-1	-0.797	-0.878	74.965	-0.005	-0.005	0.000	0.000	0.000	0.000
265	B	273	GLN	0	0.053	0.007	70.960	0.000	0.000	0.000	0.000	0.000	0.000
266	B	274	ASP	-1	-0.872	-0.918	70.890	-0.004	-0.004	0.000	0.000	0.000	0.000
267	B	275	LYS	1	0.867	0.903	71.175	0.006	0.006	0.000	0.000	0.000	0.000
268	B	276	ALA	0	-0.009	0.003	69.582	0.000	0.000	0.000	0.000	0.000	0.000
269	B	277	GLU	-1	-0.855	-0.915	66.072	-0.004	-0.004	0.000	0.000	0.000	0.000
270	B	278	ASP	-1	-0.858	-0.942	66.459	-0.002	-0.002	0.000	0.000	0.000	0.000
271	B	279	LEU	0	-0.058	-0.021	66.761	0.000	0.000	0.000	0.000	0.000	0.000
272	B	280	LEU	0	0.006	-0.004	62.847	0.000	0.000	0.000	0.000	0.000	0.000
273	B	281	LYS	1	0.755	0.892	62.401	0.002	0.002	0.000	0.000	0.000	0.000
274	B	282	GLY	0	0.094	0.048	62.450	0.000	0.000	0.000	0.000	0.000	0.000
275	B	283	VAL	0	0.011	0.008	60.994	0.000	0.000	0.000	0.000	0.000	0.000
276	B	284	ARG	1	0.833	0.890	58.178	0.008	0.008	0.000	0.000	0.000	0.000
277	B	285	GLU	-1	-0.951	-0.984	58.175	0.001	0.001	0.000	0.000	0.000	0.000
278	B	286	SER	0	-0.006	-0.002	59.485	0.001	0.001	0.000	0.000	0.000	0.000
279	B	287	TYR	0	-0.051	-0.044	52.135	0.000	0.000	0.000	0.000	0.000	0.000
280	B	288	LYS	1	0.929	0.961	54.478	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	289	THR	0	-0.014	-0.008	54.945	0.001	0.001	0.000	0.000	0.000	0.000
282	B	290	ALA	0	0.013	0.007	56.117	0.000	0.000	0.000	0.000	0.000	0.000
283	B	291	LEU	0	-0.039	-0.020	49.979	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	292	ALA	0	-0.035	-0.010	51.354	0.000	0.000	0.000	0.000	0.000	0.000
285	B	293	LEU	0	0.027	0.008	52.679	0.001	0.001	0.000	0.000	0.000	0.000
286	B	294	ALA	0	0.002	0.004	50.540	0.000	0.000	0.000	0.000	0.000	0.000
287	B	295	LYS	1	0.800	0.887	47.224	-0.006	-0.006	0.000	0.000	0.000	0.000
288	B	296	GLN	0	-0.006	0.003	48.572	0.000	0.000	0.000	0.000	0.000	0.000
289	B	297	SER	0	-0.008	0.002	50.249	0.000	0.000	0.000	0.000	0.000	0.000
290	B	298	ASN	0	0.084	0.023	48.030	0.002	0.002	0.000	0.000	0.000	0.000
291	B	299	ALA	0	-0.008	0.002	46.929	-0.002	-0.002	0.000	0.000	0.000	0.000
292	B	300	PHE	0	-0.016	-0.007	43.611	-0.003	-0.003	0.000	0.000	0.000	0.000
293	B	301	ARG	1	0.821	0.888	44.068	-0.006	-0.006	0.000	0.000	0.000	0.000
294	B	302	ALA	0	0.032	0.024	42.355	0.000	0.000	0.000	0.000	0.000	0.000
295	B	303	GLN	0	-0.060	-0.033	41.289	-0.002	-0.002	0.000	0.000	0.000	0.000
296	B	304	GLY	0	-0.032	-0.027	40.796	-0.003	-0.003	0.000	0.000	0.000	0.000
297	B	305	ALA	0	0.029	0.019	38.033	0.002	0.002	0.000	0.000	0.000	0.000
298	B	306	GLN	0	-0.035	-0.021	35.868	-0.007	-0.007	0.000	0.000	0.000	0.000
299	B	307	ILE	0	0.046	0.014	30.392	0.002	0.002	0.000	0.000	0.000	0.000
300	B	308	ASP	-1	-0.776	-0.844	29.575	-0.079	-0.079	0.000	0.000	0.000	0.000
301	B	309	THR	0	-0.008	-0.016	26.543	0.007	0.007	0.000	0.000	0.000	0.000
302	B	310	VAL	0	0.011	0.026	23.295	0.004	0.004	0.000	0.000	0.000	0.000
303	B	311	PHE	0	0.013	0.015	24.564	0.009	0.009	0.000	0.000	0.000	0.000
304	B	312	SER	0	0.011	-0.010	26.018	0.019	0.019	0.000	0.000	0.000	0.000
305	B	313	SER	0	-0.012	-0.010	22.251	0.015	0.015	0.000	0.000	0.000	0.000
306	B	314	TYR	0	-0.014	-0.039	18.390	0.024	0.024	0.000	0.000	0.000	0.000
307	B	315	TYR	0	-0.051	-0.041	22.000	0.031	0.031	0.000	0.000	0.000	0.000
308	B	316	TRP	0	-0.037	-0.046	23.159	0.017	0.017	0.000	0.000	0.000	0.000
309	B	317	LEU	0	-0.024	-0.004	16.762	0.030	0.030	0.000	0.000	0.000	0.000
310	B	318	TRP	0	-0.017	-0.021	19.420	0.038	0.038	0.000	0.000	0.000	0.000
311	B	319	LYS	1	0.827	0.913	21.363	-0.078	-0.078	0.000	0.000	0.000	0.000
312	B	320	ALA	0	-0.012	-0.003	19.341	0.019	0.019	0.000	0.000	0.000	0.000
313	B	321	GLY	0	-0.068	-0.032	18.967	0.042	0.042	0.000	0.000	0.000	0.000
314	B	322	VAL	0	-0.051	-0.015	13.983	0.074	0.074	0.000	0.000	0.000	0.000
315	B	323	THR	0	0.042	0.022	13.003	-0.016	-0.016	0.000	0.000	0.000	0.000
316	B	324	PRO	0	0.047	0.003	12.354	0.031	0.031	0.000	0.000	0.000	0.000
317	B	325	VAL	0	0.006	0.011	7.457	-0.113	-0.113	0.000	0.000	0.000	0.000
318	B	326	THR	0	0.017	0.001	8.036	0.302	0.302	0.000	0.000	0.000	0.000
319	B	327	PHE	0	0.019	0.025	10.354	-0.121	-0.121	0.000	0.000	0.000	0.000
320	B	328	PRO	0	0.023	0.010	7.638	-0.164	-0.164	0.000	0.000	0.000	0.000
321	B	329	SER	0	0.002	-0.007	8.173	-0.212	-0.212	0.000	0.000	0.000	0.000
322	B	330	VAL	0	-0.002	-0.001	9.580	-0.082	-0.082	0.000	0.000	0.000	0.000
323	B	331	SER	0	0.005	0.005	12.192	-0.101	-0.101	0.000	0.000	0.000	0.000
324	B	332	GLN	0	0.039	0.033	8.761	-0.322	-0.322	0.000	0.000	0.000	0.000
325	B	333	PHE	0	-0.002	-0.008	11.692	0.031	0.031	0.000	0.000	0.000	0.000
326	B	334	LEU	0	-0.014	-0.015	13.906	0.018	0.018	0.000	0.000	0.000	0.000
327	B	335	PHE	0	0.030	0.024	13.417	0.017	0.017	0.000	0.000	0.000	0.000
328	B	336	GLU	-1	-0.797	-0.880	13.178	-0.607	-0.607	0.000	0.000	0.000	0.000
329	B	337	LEU	0	-0.099	-0.050	16.123	0.056	0.056	0.000	0.000	0.000	0.000
330	B	338	GLY	0	0.064	0.036	19.045	0.032	0.032	0.000	0.000	0.000	0.000
331	B	339	LYS	1	0.827	0.910	15.076	0.599	0.599	0.000	0.000	0.000	0.000
332	B	340	ASN	0	-0.075	-0.023	19.957	0.040	0.040	0.000	0.000	0.000	0.000
333	B	341	PRO	0	0.081	0.040	22.586	0.007	0.007	0.000	0.000	0.000	0.000
334	B	342	LYS	1	0.804	0.911	19.934	0.140	0.140	0.000	0.000	0.000	0.000
335	B	343	GLY	0	0.120	0.070	25.684	0.003	0.003	0.000	0.000	0.000	0.000
336	B	344	GLN	0	0.059	0.004	26.877	0.011	0.011	0.000	0.000	0.000	0.000
337	B	345	LYS	1	1.030	1.006	26.713	-0.034	-0.034	0.000	0.000	0.000	0.000
338	B	346	LYS	1	0.933	0.964	23.759	0.065	0.065	0.000	0.000	0.000	0.000
339	B	347	MET	0	0.014	0.024	22.034	-0.002	-0.002	0.000	0.000	0.000	0.000
340	B	348	GLN	0	-0.003	-0.010	22.101	0.007	0.007	0.000	0.000	0.000	0.000
341	B	349	LYS	1	0.956	0.983	23.469	-0.032	-0.032	0.000	0.000	0.000	0.000
342	B	350	ALA	0	-0.009	0.008	18.526	0.022	0.022	0.000	0.000	0.000	0.000
343	B	351	LEU	0	-0.019	-0.013	18.243	0.018	0.018	0.000	0.000	0.000	0.000
344	B	352	ILE	0	-0.021	-0.009	19.685	0.034	0.034	0.000	0.000	0.000	0.000
345	B	353	ASN	0	-0.031	-0.025	18.955	0.029	0.029	0.000	0.000	0.000	0.000
346	B	354	THR	0	-0.011	0.016	14.013	0.040	0.040	0.000	0.000	0.000	0.000
347	B	355	PRO	0	0.037	0.020	12.265	0.011	0.011	0.000	0.000	0.000	0.000
348	B	356	LEU	0	-0.039	-0.013	9.347	0.113	0.113	0.000	0.000	0.000	0.000
349	B	357	LYS	1	1.007	0.982	13.275	-0.805	-0.805	0.000	0.000	0.000	0.000
350	B	358	TRP	0	0.022	0.018	11.754	-0.082	-0.082	0.000	0.000	0.000	0.000
351	B	359	GLY	0	0.018	0.014	16.348	-0.057	-0.057	0.000	0.000	0.000	0.000
352	B	360	LYS	1	0.902	0.920	18.002	-0.275	-0.275	0.000	0.000	0.000	0.000
353	B	361	ARG	1	0.927	0.961	19.531	-0.317	-0.317	0.000	0.000	0.000	0.000
354	B	362	LEU	0	-0.001	0.003	19.113	-0.024	-0.024	0.000	0.000	0.000	0.000
355	B	363	ILE	0	-0.011	-0.012	21.808	-0.026	-0.026	0.000	0.000	0.000	0.000
356	B	364	GLU	-1	-0.858	-0.915	23.910	0.206	0.206	0.000	0.000	0.000	0.000
357	B	365	LEU	0	-0.023	0.005	23.326	-0.007	-0.007	0.000	0.000	0.000	0.000
358	B	366	PHE	0	-0.044	-0.013	24.244	-0.019	-0.019	0.000	0.000	0.000	0.000
359	B	367	ALA	0	0.032	0.013	28.747	0.008	0.008	0.000	0.000	0.000	0.000
360	B	368	ASP	-1	-0.801	-0.863	32.532	0.058	0.058	0.000	0.000	0.000	0.000
361	B	369	ASN	0	-0.056	-0.049	32.931	-0.002	-0.002	0.000	0.000	0.000	0.000
362	B	370	ASP	-1	-0.905	-0.952	35.767	0.034	0.034	0.000	0.000	0.000	0.000
363	B	371	PHE	0	-0.029	-0.019	37.137	-0.001	-0.001	0.000	0.000	0.000	0.000
364	B	372	THR	0	0.018	0.015	39.165	-0.005	-0.005	0.000	0.000	0.000	0.000
365	B	373	GLU	-1	-0.793	-0.844	41.979	0.007	0.007	0.000	0.000	0.000	0.000
366	B	374	ASN	0	0.039	0.019	41.570	-0.002	-0.002	0.000	0.000	0.000	0.000
367	B	375	ARG	1	0.882	0.921	35.103	-0.013	-0.013	0.000	0.000	0.000	0.000
368	B	376	ILE	0	-0.065	-0.023	37.970	-0.002	-0.002	0.000	0.000	0.000	0.000
369	B	377	TYR	0	0.001	-0.010	39.981	-0.003	-0.003	0.000	0.000	0.000	0.000
370	B	378	MET	0	-0.036	0.006	34.558	0.004	0.004	0.000	0.000	0.000	0.000
371	B	379	HIS	0	0.053	0.037	34.512	-0.006	-0.006	0.000	0.000	0.000	0.000
372	B	380	PRO	0	0.004	0.016	33.161	0.003	0.003	0.000	0.000	0.000	0.000
373	B	381	CYS	0	-0.055	-0.019	30.457	-0.001	-0.001	0.000	0.000	0.000	0.000
374	B	382	VAL	0	0.048	0.032	29.592	0.010	0.010	0.000	0.000	0.000	0.000
375	B	383	LEU	0	0.002	0.017	23.809	-0.015	-0.015	0.000	0.000	0.000	0.000
376	B	384	THR	0	0.055	0.008	28.154	0.001	0.001	0.000	0.000	0.000	0.000
377	B	385	SER	0	0.026	0.003	27.215	-0.004	-0.004	0.000	0.000	0.000	0.000
378	B	386	GLY	0	0.072	0.043	27.502	-0.012	-0.012	0.000	0.000	0.000	0.000
379	B	387	ARG	1	0.805	0.893	28.285	-0.009	-0.009	0.000	0.000	0.000	0.000
380	B	388	MET	0	0.040	0.018	20.600	0.002	0.002	0.000	0.000	0.000	0.000
381	B	389	SER	0	-0.045	-0.029	23.679	-0.021	-0.021	0.000	0.000	0.000	0.000
382	B	390	GLU	-1	-0.804	-0.873	25.637	-0.092	-0.092	0.000	0.000	0.000	0.000
383	B	391	LEU	0	0.031	0.026	20.184	-0.019	-0.019	0.000	0.000	0.000	0.000
384	B	392	GLY	0	0.017	0.010	20.712	-0.028	-0.028	0.000	0.000	0.000	0.000
385	B	393	ILE	0	-0.032	-0.019	21.034	-0.038	-0.038	0.000	0.000	0.000	0.000
386	B	394	SER	0	-0.047	-0.043	21.706	-0.024	-0.024	0.000	0.000	0.000	0.000
387	B	395	PHE	0	-0.001	-0.015	16.660	-0.002	-0.002	0.000	0.000	0.000	0.000
388	B	396	GLY	0	0.007	0.014	16.373	-0.060	-0.060	0.000	0.000	0.000	0.000
389	B	397	ALA	0	-0.009	-0.010	18.011	-0.039	-0.039	0.000	0.000	0.000	0.000
390	B	398	VAL	0	-0.013	-0.014	15.675	-0.022	-0.022	0.000	0.000	0.000	0.000
391	B	399	PRO	0	0.001	0.032	11.897	0.046	0.046	0.000	0.000	0.000	0.000
392	B	400	VAL	0	0.016	-0.008	9.922	-0.189	-0.189	0.000	0.000	0.000	0.000
393	B	401	THR	0	-0.011	-0.018	6.726	-0.021	-0.021	0.000	0.000	0.000	0.000
394	B	402	SER	0	-0.023	-0.030	7.648	-0.931	-0.931	0.000	0.000	0.000	0.000
395	B	403	PRO	0	0.042	0.023	10.279	0.269	0.269	0.000	0.000	0.000	0.000
396	B	404	ASP	-1	-0.799	-0.876	13.683	-0.829	-0.829	0.000	0.000	0.000	0.000
397	B	405	ASP	-1	-0.796	-0.868	12.095	-1.075	-1.075	0.000	0.000	0.000	0.000
398	B	406	ALA	0	-0.010	-0.010	15.231	0.095	0.095	0.000	0.000	0.000	0.000
399	B	407	ALA	0	-0.028	-0.009	18.002	0.069	0.069	0.000	0.000	0.000	0.000
400	B	408	GLN	0	-0.040	-0.035	14.623	0.116	0.116	0.000	0.000	0.000	0.000
401	B	409	GLY	0	0.015	0.022	19.766	0.055	0.055	0.000	0.000	0.000	0.000
402	B	410	SER	0	-0.081	-0.066	18.876	0.015	0.015	0.000	0.000	0.000	0.000
403	B	411	GLY	0	-0.006	0.002	21.082	0.005	0.005	0.000	0.000	0.000	0.000
404	B	412	HIS	0	0.008	0.000	20.149	0.049	0.049	0.000	0.000	0.000	0.000
405	B	413	THR	0	0.049	0.011	25.356	-0.004	-0.004	0.000	0.000	0.000	0.000
406	B	414	LYS	1	0.831	0.894	27.728	0.084	0.084	0.000	0.000	0.000	0.000
407	B	415	ALA	0	0.007	-0.001	26.790	0.002	0.002	0.000	0.000	0.000	0.000
408	B	416	VAL	0	0.049	0.028	28.786	-0.004	-0.004	0.000	0.000	0.000	0.000
409	B	417	LEU	0	-0.039	-0.018	31.864	0.005	0.005	0.000	0.000	0.000	0.000
410	B	418	ASN	0	-0.041	-0.024	29.242	0.011	0.011	0.000	0.000	0.000	0.000
411	B	419	TYR	0	-0.010	-0.014	31.663	-0.010	-0.010	0.000	0.000	0.000	0.000
412	B	420	LYS	1	0.816	0.925	34.554	0.163	0.163	0.000	0.000	0.000	0.000
413	B	421	THR	0	0.009	-0.005	37.530	0.007	0.007	0.000	0.000	0.000	0.000
414	B	422	LYS	1	0.815	0.914	40.145	0.134	0.134	0.000	0.000	0.000	0.000
415	B	423	THR	0	0.039	-0.004	42.835	-0.003	-0.003	0.000	0.000	0.000	0.000
416	B	424	GLU	-1	-0.816	-0.896	41.204	-0.128	-0.128	0.000	0.000	0.000	0.000
417	B	425	VAL	0	-0.021	-0.005	39.060	-0.003	-0.003	0.000	0.000	0.000	0.000
418	B	426	GLY	0	0.036	0.020	41.607	-0.002	-0.002	0.000	0.000	0.000	0.000
419	B	427	ASN	0	-0.048	-0.033	41.330	-0.002	-0.002	0.000	0.000	0.000	0.000
420	B	428	PRO	0	0.069	0.032	37.040	0.004	0.004	0.000	0.000	0.000	0.000
421	B	429	CYS	0	-0.052	-0.001	36.074	0.003	0.003	0.000	0.000	0.000	0.000
422	B	430	ALA	0	0.032	0.005	38.022	0.003	0.003	0.000	0.000	0.000	0.000
423	B	431	CYS	0	-0.040	-0.018	40.382	0.006	0.006	0.000	0.000	0.000	0.000
424	B	432	ILE	0	0.013	0.010	34.103	0.004	0.004	0.000	0.000	0.000	0.000
425	B	433	ILE	0	-0.046	-0.029	37.276	0.004	0.004	0.000	0.000	0.000	0.000
426	B	434	SER	0	-0.016	-0.029	38.610	0.005	0.005	0.000	0.000	0.000	0.000
427	B	435	SER	0	0.037	0.019	38.894	0.003	0.003	0.000	0.000	0.000	0.000
428	B	436	LEU	0	-0.026	-0.016	33.722	0.002	0.002	0.000	0.000	0.000	0.000
429	B	437	PHE	0	-0.001	-0.005	37.779	0.004	0.004	0.000	0.000	0.000	0.000
430	B	438	GLU	-1	-0.870	-0.936	40.776	-0.058	-0.058	0.000	0.000	0.000	0.000
431	B	439	ILE	0	-0.006	0.000	36.525	0.003	0.003	0.000	0.000	0.000	0.000
432	B	440	GLN	0	0.008	0.005	37.487	0.000	0.000	0.000	0.000	0.000	0.000
433	B	441	LYS	1	0.866	0.915	39.811	0.058	0.058	0.000	0.000	0.000	0.000
434	B	442	ALA	0	-0.022	0.006	42.169	0.003	0.003	0.000	0.000	0.000	0.000
435	B	443	GLY	0	-0.026	-0.023	40.307	0.001	0.001	0.000	0.000	0.000	0.000
436	B	444	TYR	0	-0.115	-0.098	35.260	0.001	0.001	0.000	0.000	0.000	0.000
437	B	445	ASP	-1	-0.799	-0.871	41.805	-0.024	-0.024	0.000	0.000	0.000	0.000
438	B	446	ILE	0	0.017	-0.004	42.622	-0.001	-0.001	0.000	0.000	0.000	0.000
439	B	447	GLU	-1	-0.935	-0.964	44.397	-0.028	-0.028	0.000	0.000	0.000	0.000
440	B	448	SER	0	-0.040	-0.032	44.772	0.004	0.004	0.000	0.000	0.000	0.000
441	B	449	MET	0	-0.087	-0.022	39.349	0.001	0.001	0.000	0.000	0.000	0.000
442	B	450	ASP	-1	-0.821	-0.902	39.936	-0.010	-0.010	0.000	0.000	0.000	0.000
443	B	451	ILE	0	-0.074	-0.054	36.967	-0.003	-0.003	0.000	0.000	0.000	0.000
444	B	452	VAL	0	0.057	0.054	38.249	-0.002	-0.002	0.000	0.000	0.000	0.000
445	B	453	ALA	0	0.000	-0.015	34.129	-0.003	-0.003	0.000	0.000	0.000	0.000
446	B	454	SER	0	0.032	0.000	36.188	-0.004	-0.004	0.000	0.000	0.000	0.000
447	B	455	GLU	-1	-0.774	-0.911	37.965	-0.048	-0.048	0.000	0.000	0.000	0.000
448	B	456	HIS	0	0.018	0.016	34.167	-0.005	-0.005	0.000	0.000	0.000	0.000
449	B	457	LEU	0	-0.029	-0.005	32.768	-0.002	-0.002	0.000	0.000	0.000	0.000
450	B	458	LEU	0	0.037	0.015	36.809	-0.003	-0.003	0.000	0.000	0.000	0.000
451	B	459	HIS	0	0.012	0.003	39.660	0.000	0.000	0.000	0.000	0.000	0.000
452	B	460	GLN	0	-0.039	-0.047	34.264	-0.003	-0.003	0.000	0.000	0.000	0.000
453	B	461	SER	0	0.043	0.023	38.516	-0.001	-0.001	0.000	0.000	0.000	0.000
454	B	462	LEU	0	-0.017	0.001	39.721	-0.001	-0.001	0.000	0.000	0.000	0.000
455	B	463	VAL	0	-0.034	-0.019	39.880	0.002	0.002	0.000	0.000	0.000	0.000
456	B	464	GLY	0	-0.006	0.006	40.791	0.001	0.001	0.000	0.000	0.000	0.000
457	B	465	LYS	1	0.738	0.872	31.636	0.097	0.097	0.000	0.000	0.000	0.000
458	B	466	ARG	1	0.802	0.893	35.139	0.104	0.104	0.000	0.000	0.000	0.000
459	B	467	SER	0	0.064	0.022	29.376	-0.015	-0.015	0.000	0.000	0.000	0.000
460	B	468	PRO	0	0.019	0.024	27.383	0.016	0.016	0.000	0.000	0.000	0.000
461	B	469	PHE	0	0.048	0.018	23.058	0.018	0.018	0.000	0.000	0.000	0.000
462	B	470	GLN	0	0.027	0.031	28.362	0.010	0.010	0.000	0.000	0.000	0.000
463	B	471	ASN	0	-0.016	-0.014	31.919	0.006	0.006	0.000	0.000	0.000	0.000
464	B	472	ALA	0	0.055	0.011	33.727	-0.004	-0.004	0.000	0.000	0.000	0.000
465	B	473	TYR	0	0.037	0.040	37.034	0.004	0.004	0.000	0.000	0.000	0.000
466	B	474	LEU	0	-0.038	-0.029	38.883	0.004	0.004	0.000	0.000	0.000	0.000
467	B	475	ILE	0	0.005	0.022	40.074	0.000	0.000	0.000	0.000	0.000	0.000
468	B	476	LYS	1	0.790	0.896	42.544	0.045	0.045	0.000	0.000	0.000	0.000
469	B	477	GLY	0	0.059	0.022	46.360	-0.002	-0.002	0.000	0.000	0.000	0.000
470	B	478	ASN	0	-0.015	-0.006	46.636	0.000	0.000	0.000	0.000	0.000	0.000
471	B	479	ALA	0	0.029	0.004	44.537	-0.001	-0.001	0.000	0.000	0.000	0.000
472	B	480	THR	0	-0.041	-0.024	46.693	-0.001	-0.001	0.000	0.000	0.000	0.000
473	B	481	ASN	0	-0.015	-0.019	49.613	0.001	0.001	0.000	0.000	0.000	0.000
474	B	482	ILE	0	-0.036	0.019	46.813	0.000	0.000	0.000	0.000	0.000	0.000
475	B	483	ASN	0	-0.017	-0.011	50.749	0.002	0.002	0.000	0.000	0.000	0.000
476	B	484	ILE	0	0.003	0.005	47.598	-0.003	-0.003	0.000	0.000	0.000	0.000
477	B	485	ILE	0	0.013	0.000	50.652	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)