FMO DATABASE

FMODB ID: 858GY

Calculation Name: 3SQN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SQN

Chain ID: A

ChEMBL ID:

UniProt ID: Q82ZN7

Base Structure: X-ray

Registration Date: 2023-06-21

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	474
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8961441.188977
FMO2-HF: Nuclear repulsion	8770065.254911
FMO2-HF: Total energy	-191375.934066
FMO2-MP2: Total energy	-191944.409774

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(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-22.275	-16.594	4.077	-2.702	-7.056	-0.009

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.039

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	A	3	SER	0	-0.012	-0.043	2.639	-2.419	-0.156	1.352	-0.363	-3.252	0.011
4	A	4	MET	0	0.031	0.030	4.276	-1.266	-1.143	0.042	0.114	-0.279	0.001
5	A	5	LEU	0	0.079	0.031	6.910	-0.081	-0.081	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.852	0.923	2.316	-6.544	-5.243	0.465	-0.529	-1.238	0.006
7	A	7	ARG	1	0.902	0.953	6.215	-2.714	-2.714	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.057	0.048	10.137	-0.296	-0.296	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.015	0.034	9.620	-0.212	-0.212	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.072	-0.123	13.148	0.063	0.063	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.887	-0.950	15.815	0.291	0.291	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.942	0.959	14.083	-0.641	-0.641	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.810	-0.895	13.716	0.345	0.345	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.095	0.058	13.406	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.001	0.010	7.933	0.020	0.020	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.745	0.861	9.461	-0.277	-0.277	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.000	-0.019	10.512	-0.067	-0.067	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.036	0.034	7.192	-0.073	-0.073	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.888	0.931	5.618	-1.089	-1.089	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.030	-0.032	7.098	-0.294	-0.294	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.024	0.015	9.796	-0.129	-0.129	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.861	-0.947	2.469	-5.842	-3.949	2.219	-1.912	-2.199	-0.027
23	A	23	GLN	0	-0.029	-0.017	6.539	-0.516	-0.516	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.076	-0.041	8.193	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.029	0.001	9.034	0.073	0.073	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.002	-0.006	5.464	-0.076	-0.076	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.000	0.003	8.207	0.081	0.081	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.010	0.035	11.100	0.141	0.141	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.081	-0.045	14.440	0.078	0.078	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.055	-0.006	16.378	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.033	0.014	12.826	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.005	-0.006	15.773	0.039	0.039	0.000	0.000	0.000	0.000
33	A	33	LYS	1	1.018	1.004	16.455	0.029	0.029	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.971	0.968	17.318	0.061	0.061	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.012	0.015	11.859	0.034	0.034	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.016	0.003	12.923	0.011	0.011	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.004	0.014	13.863	0.069	0.069	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.013	0.000	8.796	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.023	0.013	8.780	0.083	0.083	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.064	-0.018	10.036	0.268	0.268	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.010	-0.006	12.861	0.045	0.045	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.002	-0.009	15.566	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.813	-0.941	17.752	0.008	0.008	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.955	0.980	19.340	-0.136	-0.136	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.027	-0.006	16.530	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.054	0.046	14.506	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.004	-0.014	16.843	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.018	0.002	20.142	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.817	-0.912	15.230	0.181	0.181	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.001	0.006	15.854	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.008	-0.003	18.098	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.009	0.014	17.710	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.006	0.006	13.916	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.850	0.903	18.300	0.079	0.079	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.119	-0.060	21.246	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.014	-0.012	19.767	0.011	0.011	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.025	0.005	17.498	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.037	0.019	20.061	0.013	0.013	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.001	-0.006	22.999	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.845	-0.906	23.518	-0.180	-0.180	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.039	-0.032	15.440	-0.045	-0.045	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.001	0.007	20.429	0.027	0.027	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.002	-0.007	16.899	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.903	-0.935	20.109	-0.113	-0.113	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.041	-0.042	21.194	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.829	-0.916	22.822	-0.127	-0.127	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.024	-0.020	23.935	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.049	-0.021	23.018	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.006	0.009	20.539	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.004	-0.005	16.436	0.015	0.015	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.875	0.919	16.777	0.159	0.159	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.046	0.042	13.461	0.048	0.048	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.891	0.940	16.833	0.295	0.295	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.034	0.023	17.594	0.042	0.042	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.029	0.020	20.709	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.018	-0.021	23.813	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.058	-0.021	23.549	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.061	0.024	19.086	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.037	0.024	16.595	-0.072	-0.072	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.060	0.012	11.628	0.067	0.067	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.056	0.012	11.785	0.069	0.069	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.903	-0.940	14.438	-0.184	-0.184	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.018	0.014	13.878	0.054	0.054	0.000	0.000	0.000	0.000
84	A	84	TRP	0	-0.002	-0.004	6.911	0.228	0.228	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.034	-0.035	13.405	0.083	0.083	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.020	0.022	16.741	0.031	0.031	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.016	-0.020	13.826	0.037	0.037	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.026	-0.003	10.635	0.093	0.093	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.006	0.008	14.581	0.066	0.066	0.000	0.000	0.000	0.000
90	A	90	GLN	0	0.001	-0.005	17.206	0.027	0.027	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.060	0.002	15.371	0.019	0.019	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.048	0.003	17.410	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.045	-0.055	15.346	-0.036	-0.036	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.045	0.013	12.635	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.017	-0.010	16.620	-0.062	-0.062	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.014	-0.006	20.249	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.025	-0.027	14.407	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.892	0.956	17.868	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.922	-0.984	18.669	0.047	0.047	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.055	-0.036	20.287	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.022	0.021	15.982	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.010	-0.017	19.024	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.006	0.011	22.660	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.918	0.955	24.463	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.998	-0.998	26.143	0.086	0.086	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.026	0.029	24.307	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.021	0.011	28.599	0.006	0.006	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.012	-0.014	29.994	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.013	-0.020	31.035	0.006	0.006	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.018	-0.002	31.606	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.121	0.059	23.014	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.087	-0.040	28.094	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.053	-0.029	29.657	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.017	0.016	27.133	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.017	-0.007	24.573	0.005	0.005	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.035	0.028	25.606	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.053	-0.018	24.740	0.010	0.010	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.033	0.022	28.085	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.093	0.022	28.991	0.015	0.015	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.911	-0.964	29.346	0.184	0.184	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.058	-0.045	25.036	0.025	0.025	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.057	0.040	23.731	0.030	0.030	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.942	0.981	24.646	-0.166	-0.166	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.938	0.963	22.596	-0.259	-0.259	0.000	0.000	0.000	0.000
125	A	125	HIS	0	0.017	0.097	19.670	0.071	0.071	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.096	0.049	20.260	0.058	0.058	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.911	0.955	21.555	-0.240	-0.240	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.884	0.944	17.825	-0.455	-0.455	0.000	0.000	0.000	0.000
129	A	129	MET	0	0.019	0.035	16.803	0.057	0.057	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.050	0.021	16.992	0.053	0.053	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.092	-0.043	17.397	0.047	0.047	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.015	-0.005	12.614	0.045	0.045	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.015	0.011	13.975	0.024	0.024	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.935	0.978	16.168	-0.597	-0.597	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.884	-0.942	13.954	0.719	0.719	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.005	-0.004	10.163	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	137	HIS	0	-0.037	-0.009	16.184	-0.080	-0.080	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.057	-0.016	16.545	-0.043	-0.043	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.032	-0.022	20.142	0.052	0.052	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.009	0.003	19.430	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.011	-0.001	23.198	0.028	0.028	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.007	-0.003	27.005	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.040	-0.006	28.849	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.015	-0.013	32.120	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	MET	0	-0.007	0.000	34.767	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.039	0.025	30.120	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.002	-0.003	25.094	0.017	0.017	0.000	0.000	0.000	0.000
148	A	148	GLN	0	0.062	0.013	25.881	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.003	0.009	18.456	0.025	0.025	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.031	-0.012	22.977	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.073	0.017	22.214	0.029	0.029	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.008	0.010	22.245	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.658	-0.799	21.157	0.035	0.035	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.034	-0.054	19.963	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.082	0.030	17.295	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.043	-0.015	16.376	0.025	0.025	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.720	0.826	15.869	0.033	0.033	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.064	0.047	12.616	-0.057	-0.057	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.045	-0.002	11.668	-0.024	-0.024	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.024	-0.038	10.977	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	161	HIS	1	0.784	0.898	9.471	0.452	0.452	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.917	0.971	5.315	-1.062	-1.062	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.118	-0.060	6.298	-0.422	-0.422	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.021	-0.033	7.836	-0.127	-0.127	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.079	0.058	5.612	-0.107	-0.107	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.039	-0.021	4.450	-0.017	0.084	-0.001	-0.012	-0.088	0.000
167	A	167	PHE	0	-0.093	-0.048	7.014	0.223	0.223	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.023	-0.001	10.321	0.218	0.218	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.057	-0.035	12.371	0.020	0.020	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.051	-0.036	13.249	0.088	0.088	0.000	0.000	0.000	0.000
171	A	171	ASN	0	0.064	0.010	15.235	0.026	0.026	0.000	0.000	0.000	0.000
172	A	172	TYR	0	-0.005	0.027	16.270	0.035	0.035	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.024	-0.024	12.490	0.053	0.053	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.016	-0.004	12.749	0.034	0.034	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.913	-0.952	18.094	-0.156	-0.156	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.876	-0.956	21.519	-0.193	-0.193	0.000	0.000	0.000	0.000
177	A	177	TYR	0	0.002	0.006	17.712	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.012	-0.001	19.726	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.037	0.025	21.290	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	HIS	1	0.807	0.872	20.633	0.196	0.196	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.838	-0.919	16.508	-0.497	-0.497	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.872	-0.922	20.286	-0.244	-0.244	0.000	0.000	0.000	0.000
183	A	183	HIS	0	-0.013	-0.008	23.657	0.006	0.006	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.007	-0.007	18.014	0.005	0.005	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.012	0.007	18.455	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.087	-0.043	22.792	0.025	0.025	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.031	-0.016	21.440	0.015	0.015	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.045	0.032	19.110	0.013	0.013	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.948	0.987	23.796	0.219	0.219	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.024	-0.017	26.753	0.019	0.019	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.013	0.015	24.685	0.012	0.012	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.060	-0.064	19.936	0.021	0.021	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.113	-0.033	26.936	0.008	0.008	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.049	-0.032	29.751	0.013	0.013	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.811	-0.918	31.093	-0.112	-0.112	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.074	-0.048	28.785	0.007	0.007	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.002	0.039	26.504	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.060	0.011	22.164	0.014	0.014	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.936	-0.963	19.727	-0.260	-0.260	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.047	-0.031	17.579	0.012	0.012	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.891	-0.935	11.057	-0.621	-0.621	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.836	-0.913	14.219	-0.411	-0.411	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.026	0.004	10.051	0.011	0.011	0.000	0.000	0.000	0.000
204	A	204	PHE	0	0.039	0.019	9.517	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.083	0.035	11.658	0.074	0.074	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.016	0.018	15.030	0.051	0.051	0.000	0.000	0.000	0.000
207	A	207	CYS	0	-0.042	0.001	11.697	0.051	0.051	0.000	0.000	0.000	0.000
208	A	208	TRP	0	0.027	0.001	13.064	0.091	0.091	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.008	0.008	15.534	0.054	0.054	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.006	-0.009	15.549	0.042	0.042	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.012	-0.020	14.045	0.053	0.053	0.000	0.000	0.000	0.000
212	A	212	ASN	0	0.024	-0.013	17.307	0.061	0.061	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.003	0.010	20.276	0.034	0.034	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.021	-0.004	18.208	0.020	0.020	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.764	0.851	19.603	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.084	-0.072	22.586	0.024	0.024	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.885	0.943	25.245	0.092	0.092	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.004	0.023	24.846	0.007	0.007	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.094	-0.046	26.730	0.011	0.011	0.000	0.000	0.000	0.000
220	A	220	CYS	0	-0.073	-0.029	24.097	0.017	0.017	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.961	0.976	24.754	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.006	-0.001	22.164	0.014	0.014	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.047	-0.031	25.146	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.031	-0.009	26.136	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.028	0.009	24.756	0.008	0.008	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.012	0.006	26.852	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.031	0.035	27.244	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.785	-0.868	29.175	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.049	-0.047	31.609	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.841	0.907	33.326	0.018	0.018	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.698	-0.821	29.197	-0.044	-0.044	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.005	-0.006	31.968	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.011	0.007	26.354	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	PHE	0	-0.009	0.007	27.590	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.064	-0.047	28.857	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.028	-0.013	30.476	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.009	-0.024	26.393	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.034	0.002	28.191	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	PRO	0	-0.002	-0.005	29.695	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.025	0.009	28.011	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.066	0.038	22.900	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.024	-0.014	26.641	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.921	0.957	29.568	0.103	0.103	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.020	0.035	21.808	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	TYR	0	0.048	0.023	20.958	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.010	0.013	26.569	0.006	0.006	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.098	-0.046	26.685	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.775	-0.856	23.982	-0.162	-0.162	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.071	-0.046	27.804	0.010	0.010	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.076	-0.023	25.203	0.011	0.011	0.000	0.000	0.000	0.000
251	A	251	TYR	0	-0.002	0.005	29.304	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.006	0.003	25.808	0.006	0.006	0.000	0.000	0.000	0.000
253	A	253	GLN	0	0.002	-0.016	29.531	0.005	0.005	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.039	0.007	29.822	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.860	-0.937	27.629	0.010	0.010	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.753	-0.870	24.741	-0.037	-0.037	0.000	0.000	0.000	0.000
257	A	257	SER	0	-0.073	-0.026	25.147	-0.016	-0.016	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.062	0.036	24.643	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.006	0.010	18.321	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.008	-0.007	21.281	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	261	PHE	0	0.005	-0.005	21.308	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	262	PHE	0	0.013	0.016	18.341	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	263	CYS	0	-0.005	0.001	16.793	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	PHE	0	-0.029	-0.005	17.072	-0.033	-0.033	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.042	0.046	18.785	-0.021	-0.021	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.851	-0.949	15.088	-0.057	-0.057	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.130	-0.075	14.696	-0.022	-0.022	0.000	0.000	0.000	0.000
268	A	268	TRP	0	0.001	0.001	15.743	-0.021	-0.021	0.000	0.000	0.000	0.000
269	A	269	ASN	0	0.019	0.025	14.444	0.004	0.004	0.000	0.000	0.000	0.000
270	A	270	TYR	0	-0.009	-0.008	16.669	0.031	0.031	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.815	-0.900	19.787	-0.163	-0.163	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.029	-0.008	20.905	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.027	0.020	23.087	0.016	0.016	0.000	0.000	0.000	0.000
274	A	274	TYR	0	-0.032	-0.021	24.124	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.030	0.014	27.848	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.920	-0.962	30.580	-0.081	-0.081	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.067	-0.039	33.327	0.009	0.009	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.011	0.014	26.244	0.009	0.009	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.042	0.027	30.918	0.008	0.008	0.000	0.000	0.000	0.000
280	A	280	SER	0	-0.018	-0.009	32.211	0.009	0.009	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.008	0.001	32.292	0.008	0.008	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.029	0.009	27.814	0.008	0.008	0.000	0.000	0.000	0.000
283	A	283	HIS	0	-0.095	-0.038	32.159	0.009	0.009	0.000	0.000	0.000	0.000
284	A	284	THR	0	-0.078	-0.051	35.298	0.007	0.007	0.000	0.000	0.000	0.000
285	A	285	HIS	0	-0.042	-0.025	34.487	0.007	0.007	0.000	0.000	0.000	0.000
286	A	286	TYR	0	0.036	0.028	30.016	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.015	-0.006	33.838	0.003	0.003	0.000	0.000	0.000	0.000
288	A	288	GLN	0	0.000	-0.003	34.336	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.043	0.029	28.802	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	ARG	1	1.017	1.012	32.338	0.044	0.044	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.931	0.964	33.318	0.021	0.021	0.000	0.000	0.000	0.000
292	A	292	SER	0	0.014	0.008	34.150	0.003	0.003	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.040	0.024	28.640	0.003	0.003	0.000	0.000	0.000	0.000
294	A	294	GLN	0	-0.028	-0.005	32.339	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.024	-0.022	34.578	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	PHE	0	0.053	0.026	28.919	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.040	0.023	29.971	0.002	0.002	0.000	0.000	0.000	0.000
298	A	298	THR	0	-0.048	-0.025	32.619	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	299	ASN	0	-0.021	-0.018	35.791	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	300	LEU	0	0.037	0.032	28.647	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.070	-0.051	33.365	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	THR	0	-0.058	-0.045	34.526	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.983	-0.987	33.797	0.032	0.032	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.914	-0.953	31.065	0.024	0.024	0.000	0.000	0.000	0.000
305	A	305	ALA	0	-0.093	-0.033	34.434	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.930	0.949	30.537	0.014	0.014	0.000	0.000	0.000	0.000
307	A	307	PRO	0	0.024	-0.010	34.806	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.857	-0.919	33.597	-0.044	-0.044	0.000	0.000	0.000	0.000
309	A	309	LEU	0	0.005	0.016	28.746	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	310	ILE	0	-0.030	0.007	31.212	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	311	GLN	0	-0.081	-0.039	33.255	0.002	0.002	0.000	0.000	0.000	0.000
312	A	312	THR	0	-0.033	-0.018	27.607	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	313	ASN	0	0.014	-0.013	24.492	0.012	0.012	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.014	0.004	24.998	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	LEU	0	-0.039	-0.018	26.587	0.006	0.006	0.000	0.000	0.000	0.000
316	A	316	ASP	-1	-0.869	-0.941	26.783	-0.069	-0.069	0.000	0.000	0.000	0.000
317	A	317	ASN	0	0.002	0.001	22.292	-0.012	-0.012	0.000	0.000	0.000	0.000
318	A	318	LEU	0	0.026	0.006	23.290	0.005	0.005	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.009	-0.005	25.235	0.009	0.009	0.000	0.000	0.000	0.000
320	A	320	LEU	0	0.013	0.017	20.690	0.005	0.005	0.000	0.000	0.000	0.000
321	A	321	LEU	0	0.015	0.022	19.576	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	PHE	0	-0.001	-0.025	22.194	0.013	0.013	0.000	0.000	0.000	0.000
323	A	323	ILE	0	-0.031	0.005	24.793	0.006	0.006	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.814	0.902	16.927	0.143	0.143	0.000	0.000	0.000	0.000
325	A	325	TYR	0	-0.019	-0.070	18.411	0.006	0.006	0.000	0.000	0.000	0.000
326	A	326	THR	0	-0.093	-0.067	23.126	0.005	0.005	0.000	0.000	0.000	0.000
327	A	327	GLH	0	-0.066	-0.049	24.163	0.003	0.003	0.000	0.000	0.000	0.000
328	A	328	SER	0	-0.032	-0.062	23.422	0.005	0.005	0.000	0.000	0.000	0.000
329	A	329	PRO	0	0.052	0.054	23.113	0.004	0.004	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.009	0.001	22.781	0.009	0.009	0.000	0.000	0.000	0.000
331	A	331	LEU	0	-0.009	-0.005	20.297	0.016	0.016	0.000	0.000	0.000	0.000
332	A	332	SER	0	0.047	0.011	18.790	0.010	0.010	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.953	-0.967	17.825	0.180	0.180	0.000	0.000	0.000	0.000
334	A	334	GLN	0	0.036	0.041	17.381	0.021	0.021	0.000	0.000	0.000	0.000
335	A	335	PHE	0	0.016	-0.019	14.534	0.022	0.022	0.000	0.000	0.000	0.000
336	A	336	GLN	0	0.027	0.070	12.963	-0.051	-0.051	0.000	0.000	0.000	0.000
337	A	337	LEU	0	0.042	0.040	12.146	0.075	0.075	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.894	-0.927	7.114	-0.611	-0.611	0.000	0.000	0.000	0.000
339	A	339	TYR	0	-0.011	-0.024	7.179	0.038	0.038	0.000	0.000	0.000	0.000
340	A	340	GLN	0	-0.076	-0.038	7.128	0.252	0.252	0.000	0.000	0.000	0.000
341	A	341	GLU	-1	-0.858	-0.927	8.910	0.584	0.584	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.068	-0.027	9.346	-0.016	-0.016	0.000	0.000	0.000	0.000
343	A	351	LEU	0	0.022	-0.009	25.498	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	352	ALA	0	0.014	0.002	27.346	0.001	0.001	0.000	0.000	0.000	0.000
345	A	353	LEU	0	0.058	0.047	24.040	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	354	SER	0	-0.025	-0.015	25.362	0.004	0.004	0.000	0.000	0.000	0.000
347	A	355	LYS	1	0.899	0.950	27.062	-0.083	-0.083	0.000	0.000	0.000	0.000
348	A	356	SER	0	0.135	0.080	30.165	0.003	0.003	0.000	0.000	0.000	0.000
349	A	357	ASN	0	-0.056	-0.065	25.275	0.008	0.008	0.000	0.000	0.000	0.000
350	A	358	GLN	0	-0.026	-0.024	28.661	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	359	GLU	-1	-0.896	-0.934	31.143	0.023	0.023	0.000	0.000	0.000	0.000
352	A	360	LEU	0	-0.055	-0.026	26.067	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	361	LEU	0	-0.011	-0.017	26.546	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	362	GLU	-1	-0.917	-0.952	29.240	0.045	0.045	0.000	0.000	0.000	0.000
355	A	363	ILE	0	-0.055	-0.041	31.072	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	364	LEU	0	-0.001	-0.004	25.603	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	365	SER	0	-0.016	-0.003	29.690	0.005	0.005	0.000	0.000	0.000	0.000
358	A	366	ARG	1	0.874	0.943	32.327	-0.031	-0.031	0.000	0.000	0.000	0.000
359	A	367	TYR	0	-0.030	-0.002	30.720	-0.008	-0.008	0.000	0.000	0.000	0.000
360	A	368	THR	0	-0.030	-0.013	26.902	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	369	THR	0	-0.030	0.000	29.410	0.003	0.003	0.000	0.000	0.000	0.000
362	A	370	ILE	0	0.032	-0.003	22.582	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	371	GLU	-1	-0.925	-0.951	24.773	0.137	0.137	0.000	0.000	0.000	0.000
364	A	372	GLU	-1	-0.908	-0.946	21.667	0.220	0.220	0.000	0.000	0.000	0.000
365	A	373	PRO	0	-0.020	-0.011	21.830	0.008	0.008	0.000	0.000	0.000	0.000
366	A	374	THR	0	0.008	-0.007	19.160	-0.018	-0.018	0.000	0.000	0.000	0.000
367	A	375	TYR	0	0.008	0.013	12.372	0.034	0.034	0.000	0.000	0.000	0.000
368	A	376	PHE	0	0.108	0.049	18.032	-0.016	-0.016	0.000	0.000	0.000	0.000
369	A	377	LEU	0	0.005	0.002	20.260	-0.020	-0.020	0.000	0.000	0.000	0.000
370	A	378	SER	0	-0.071	-0.027	16.764	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	379	LEU	0	0.026	0.000	14.628	-0.021	-0.021	0.000	0.000	0.000	0.000
372	A	380	ALA	0	0.001	0.006	18.422	-0.030	-0.030	0.000	0.000	0.000	0.000
373	A	381	SER	0	-0.003	-0.011	20.282	-0.011	-0.011	0.000	0.000	0.000	0.000
374	A	382	LEU	0	-0.077	-0.026	14.799	-0.015	-0.015	0.000	0.000	0.000	0.000
375	A	383	LEU	0	0.043	0.028	19.084	-0.025	-0.025	0.000	0.000	0.000	0.000
376	A	384	GLU	-1	-0.787	-0.895	21.203	0.027	0.027	0.000	0.000	0.000	0.000
377	A	385	LYS	1	0.900	0.941	18.304	-0.077	-0.077	0.000	0.000	0.000	0.000
378	A	386	GLN	0	-0.057	-0.027	20.027	0.000	0.000	0.000	0.000	0.000	0.000
379	A	387	ALA	0	0.013	0.011	21.905	-0.012	-0.012	0.000	0.000	0.000	0.000
380	A	388	ILE	0	0.004	0.012	25.342	-0.006	-0.006	0.000	0.000	0.000	0.000
381	A	389	TYR	0	-0.045	-0.043	20.925	0.004	0.004	0.000	0.000	0.000	0.000
382	A	390	SER	0	-0.051	-0.040	25.104	-0.009	-0.009	0.000	0.000	0.000	0.000
383	A	391	ILE	0	0.025	0.017	26.359	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	392	GLN	0	-0.078	-0.018	26.743	0.003	0.003	0.000	0.000	0.000	0.000
385	A	393	ALA	0	0.002	0.003	30.001	-0.007	-0.007	0.000	0.000	0.000	0.000
386	A	394	GLN	0	-0.005	-0.021	30.641	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	395	THR	0	0.013	0.058	27.303	0.004	0.004	0.000	0.000	0.000	0.000
388	A	396	MET	0	0.001	0.045	28.122	0.002	0.002	0.000	0.000	0.000	0.000
389	A	397	THR	0	-0.053	-0.018	31.408	-0.008	-0.008	0.000	0.000	0.000	0.000
390	A	398	ALA	0	-0.006	0.000	32.400	0.004	0.004	0.000	0.000	0.000	0.000
391	A	399	TYR	0	0.017	-0.004	34.302	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	400	PHE	0	-0.015	-0.009	37.523	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	401	LEU	0	0.030	0.025	39.165	0.001	0.001	0.000	0.000	0.000	0.000
394	A	402	PHE	0	0.000	-0.020	39.311	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	403	GLN	0	-0.013	0.002	42.956	0.001	0.001	0.000	0.000	0.000	0.000
396	A	404	GLY	0	0.017	0.003	45.338	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	405	GLU	-1	-0.896	-0.962	46.572	-0.058	-0.058	0.000	0.000	0.000	0.000
398	A	406	PRO	0	0.044	0.015	46.037	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	407	ALA	0	0.001	0.010	46.015	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	408	TRP	0	-0.044	-0.022	37.892	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	409	LYS	1	0.985	1.002	41.561	0.052	0.052	0.000	0.000	0.000	0.000
402	A	410	ALA	0	-0.027	-0.018	41.216	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	411	PHE	0	-0.052	-0.022	37.207	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	412	LEU	0	0.053	0.025	36.032	-0.006	-0.006	0.000	0.000	0.000	0.000
405	A	413	GLN	0	-0.037	-0.023	36.390	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	414	GLN	0	-0.008	-0.012	36.335	-0.006	-0.006	0.000	0.000	0.000	0.000
407	A	415	GLU	-1	-0.911	-0.952	33.407	-0.123	-0.123	0.000	0.000	0.000	0.000
408	A	416	LEU	0	-0.012	-0.012	31.810	-0.009	-0.009	0.000	0.000	0.000	0.000
409	A	417	ALA	0	0.006	0.007	31.324	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	418	ALA	0	-0.016	-0.002	30.994	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	419	TYR	0	-0.073	-0.057	25.023	-0.017	-0.017	0.000	0.000	0.000	0.000
412	A	420	LEU	0	-0.020	-0.005	26.663	-0.008	-0.008	0.000	0.000	0.000	0.000
413	A	421	GLY	0	0.025	0.044	26.368	0.001	0.001	0.000	0.000	0.000	0.000
414	A	422	THR	0	-0.008	-0.026	27.252	0.007	0.007	0.000	0.000	0.000	0.000
415	A	423	ARG	1	0.879	0.958	24.118	0.094	0.094	0.000	0.000	0.000	0.000
416	A	424	VAL	0	0.013	0.015	27.620	0.012	0.012	0.000	0.000	0.000	0.000
417	A	425	LYS	1	0.957	0.994	30.247	0.041	0.041	0.000	0.000	0.000	0.000
418	A	426	LEU	0	-0.022	0.002	34.007	0.003	0.003	0.000	0.000	0.000	0.000
419	A	427	GLN	0	-0.025	-0.016	35.742	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	428	ALA	0	-0.035	-0.014	39.293	0.001	0.001	0.000	0.000	0.000	0.000
421	A	429	ILE	0	0.005	0.006	41.704	0.002	0.002	0.000	0.000	0.000	0.000
422	A	430	GLU	-1	-0.870	-0.948	44.182	-0.039	-0.039	0.000	0.000	0.000	0.000
423	A	431	TYR	0	0.004	-0.013	46.631	0.002	0.002	0.000	0.000	0.000	0.000
424	A	432	VAL	0	-0.017	-0.016	48.079	0.002	0.002	0.000	0.000	0.000	0.000
425	A	433	GLU	-1	-0.914	-0.965	46.830	-0.028	-0.028	0.000	0.000	0.000	0.000
426	A	434	LEU	0	-0.046	0.013	42.347	0.001	0.001	0.000	0.000	0.000	0.000
427	A	435	SER	0	-0.060	-0.037	45.895	0.002	0.002	0.000	0.000	0.000	0.000
428	A	436	GLN	0	-0.011	-0.008	42.942	0.000	0.000	0.000	0.000	0.000	0.000
429	A	437	LEU	0	-0.009	-0.001	43.191	0.001	0.001	0.000	0.000	0.000	0.000
430	A	438	THR	0	-0.043	-0.032	39.737	0.001	0.001	0.000	0.000	0.000	0.000
431	A	439	LEU	0	-0.006	0.015	35.715	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	440	ASN	0	0.028	0.006	34.053	0.008	0.008	0.000	0.000	0.000	0.000
433	A	441	GLU	-1	-0.976	-0.997	31.154	0.028	0.028	0.000	0.000	0.000	0.000
434	A	442	ALA	0	0.006	0.011	29.739	0.000	0.000	0.000	0.000	0.000	0.000
435	A	443	ASP	-1	-0.871	-0.937	30.707	-0.034	-0.034	0.000	0.000	0.000	0.000
436	A	444	ILE	0	-0.019	-0.010	30.879	0.002	0.002	0.000	0.000	0.000	0.000
437	A	445	ILE	0	0.026	0.014	34.156	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	446	ILE	0	-0.023	-0.011	32.619	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	447	SER	0	0.046	0.012	36.322	0.001	0.001	0.000	0.000	0.000	0.000
440	A	448	ASN	0	-0.024	-0.004	38.467	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	449	PHE	0	-0.016	-0.009	40.915	0.001	0.001	0.000	0.000	0.000	0.000
442	A	450	PRO	0	0.053	0.013	42.865	0.000	0.000	0.000	0.000	0.000	0.000
443	A	451	LEU	0	0.005	0.090	41.346	0.001	0.001	0.000	0.000	0.000	0.000
444	A	452	ASP	-1	-0.854	-0.937	44.127	-0.018	-0.018	0.000	0.000	0.000	0.000
445	A	453	HIS	0	-0.087	-0.039	45.941	0.003	0.003	0.000	0.000	0.000	0.000
446	A	454	LEU	0	-0.051	-0.022	42.094	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	455	ASP	-1	-0.919	-0.947	43.150	0.001	0.001	0.000	0.000	0.000	0.000
448	A	456	LEU	0	0.024	0.009	39.613	0.002	0.002	0.000	0.000	0.000	0.000
449	A	457	PRO	0	-0.010	0.000	34.269	0.000	0.000	0.000	0.000	0.000	0.000
450	A	458	VAL	0	-0.005	-0.008	35.932	-0.005	-0.005	0.000	0.000	0.000	0.000
451	A	459	PHE	0	-0.046	-0.022	29.685	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	460	TYR	0	-0.105	-0.134	34.399	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	461	LEU	0	-0.020	-0.012	33.213	-0.005	-0.005	0.000	0.000	0.000	0.000
454	A	462	SER	0	-0.091	-0.105	35.291	0.006	0.006	0.000	0.000	0.000	0.000
455	A	463	LEU	0	-0.018	-0.014	37.252	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	464	ILE	0	0.004	-0.003	35.537	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	465	PRO	0	0.044	0.037	32.692	0.000	0.000	0.000	0.000	0.000	0.000
458	A	466	THR	0	-0.009	-0.002	31.259	-0.011	-0.011	0.000	0.000	0.000	0.000
459	A	467	LYS	1	0.971	0.956	25.552	0.156	0.156	0.000	0.000	0.000	0.000
460	A	468	ASN	0	-0.073	-0.044	26.377	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	469	GLU	-1	-0.678	-0.771	27.041	-0.081	-0.081	0.000	0.000	0.000	0.000
462	A	470	LEU	0	0.069	0.038	27.388	0.002	0.002	0.000	0.000	0.000	0.000
463	A	471	ARG	1	0.929	0.975	19.283	0.183	0.183	0.000	0.000	0.000	0.000
464	A	472	ARG	1	0.827	0.900	23.125	0.059	0.059	0.000	0.000	0.000	0.000
465	A	473	LEU	0	0.036	0.019	25.685	0.007	0.007	0.000	0.000	0.000	0.000
466	A	474	ALA	0	0.062	0.039	22.570	0.004	0.004	0.000	0.000	0.000	0.000
467	A	475	GLU	-1	-0.855	-0.876	21.392	-0.061	-0.061	0.000	0.000	0.000	0.000
468	A	476	LEU	0	-0.022	-0.021	22.541	0.011	0.011	0.000	0.000	0.000	0.000
469	A	477	THR	0	-0.012	-0.037	23.688	0.005	0.005	0.000	0.000	0.000	0.000
470	A	478	LEU	0	0.011	-0.002	18.132	0.000	0.000	0.000	0.000	0.000	0.000
471	A	479	HIS	0	-0.047	-0.025	20.950	0.005	0.005	0.000	0.000	0.000	0.000
472	A	480	SER	0	-0.073	-0.094	23.047	0.010	0.010	0.000	0.000	0.000	0.000
473	A	481	TYR	0	-0.084	-0.068	20.309	-0.009	-0.009	0.000	0.000	0.000	0.000
474	A	482	PHE	0	-0.031	-0.001	15.101	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)