FMO DATABASE

FMODB ID: 49L9N

Calculation Name: 3H6J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H6J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9L6G4

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	438
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7349243.370881
FMO2-HF: Nuclear repulsion	7185745.71951
FMO2-HF: Total energy	-163497.651371
FMO2-MP2: Total energy	-163983.426826

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.
0.986	2.607	-0.018	-0.633	-0.97	0.002

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 : -0.001 / q_NPA : -0.016

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	THR	0	0.052	0.016	3.796	-0.519	1.102	-0.018	-0.633	-0.970	0.002
4	A	4	TYR	0	-0.045	-0.021	5.734	0.415	0.415	0.000	0.000	0.000	0.000
5	A	5	PHE	0	-0.085	-0.028	7.135	0.159	0.159	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.892	-0.946	8.674	0.143	0.143	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.035	-0.006	10.164	0.059	0.059	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.008	0.007	12.881	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	9	HIS	0	0.021	-0.003	15.081	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.919	0.946	19.152	-0.111	-0.111	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.019	0.003	22.276	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.047	-0.023	25.009	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.020	-0.010	28.330	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.817	0.927	25.115	-0.121	-0.121	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.046	0.006	28.542	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.015	0.022	26.900	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.019	-0.041	30.051	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.791	-0.876	31.145	0.097	0.097	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.047	-0.020	35.286	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.012	0.022	35.550	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.074	-0.053	37.824	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.788	-0.860	32.385	0.085	0.085	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.026	-0.026	33.585	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.020	-0.015	32.810	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.085	0.048	29.054	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.054	-0.029	24.848	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.009	0.017	21.712	0.008	0.008	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.799	-0.914	18.512	0.124	0.124	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.041	-0.019	13.876	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.036	0.041	13.170	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.050	0.007	8.545	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.896	-0.919	8.359	0.475	0.475	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.021	0.014	9.433	0.057	0.057	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.036	-0.041	11.876	-0.056	-0.056	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.008	-0.006	14.969	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.020	-0.039	17.272	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.029	-0.014	20.416	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.006	0.018	22.949	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.034	-0.040	25.528	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.829	0.914	29.254	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.714	0.801	31.787	-0.090	-0.090	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.035	-0.017	34.163	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.041	-0.053	37.920	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.745	-0.870	40.934	0.043	0.043	0.000	0.000	0.000	0.000
45	A	45	HIS	1	0.888	0.958	40.781	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.041	-0.021	41.992	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.007	0.022	43.029	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.019	0.009	42.902	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.106	-0.055	42.242	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.745	-0.852	40.346	0.060	0.060	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.003	0.018	37.001	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.826	0.901	33.241	-0.071	-0.071	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.009	0.012	27.876	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.031	-0.014	28.076	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.066	0.029	18.886	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.020	0.000	24.073	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.954	0.966	15.281	-0.329	-0.329	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.032	-0.004	20.184	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.849	-0.924	18.464	0.283	0.283	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.020	0.010	19.921	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.073	-0.039	21.842	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.021	0.002	23.782	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	63	TRP	0	-0.033	-0.010	22.513	0.015	0.015	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.038	0.026	23.028	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.018	0.010	25.134	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.019	-0.021	26.492	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.016	0.011	23.748	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.031	-0.032	26.421	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.031	0.003	24.869	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.003	-0.003	27.259	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.006	-0.014	30.605	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.010	0.005	34.059	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.006	0.012	37.365	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.014	-0.012	40.861	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.025	-0.017	38.201	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.701	-0.819	39.150	0.059	0.059	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.013	-0.012	33.698	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.783	0.865	35.927	-0.056	-0.056	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.792	-0.907	33.232	0.065	0.065	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.045	-0.007	27.469	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.017	0.003	28.259	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.028	-0.005	24.424	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.037	0.010	21.219	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.054	-0.022	14.442	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.028	0.016	16.178	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.011	-0.012	14.101	0.016	0.016	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.015	-0.010	11.815	0.014	0.014	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.003	0.003	11.088	0.062	0.062	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.689	0.808	12.276	-0.200	-0.200	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.043	-0.008	15.467	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.012	-0.010	18.330	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.012	0.003	21.808	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.003	-0.001	25.049	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.037	-0.025	28.463	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.026	0.003	31.953	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.040	-0.006	35.560	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.013	-0.013	37.984	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.782	-0.900	41.111	0.050	0.050	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.073	-0.059	39.872	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.020	0.014	40.515	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.848	-0.904	37.158	0.055	0.055	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.024	-0.005	31.692	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.826	0.929	31.881	-0.062	-0.062	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.034	0.008	25.624	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.020	-0.015	25.605	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.026	0.009	20.327	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.017	0.018	18.699	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.766	-0.865	15.081	0.246	0.246	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.823	-0.878	13.876	0.256	0.256	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.026	-0.029	12.928	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.049	0.014	15.491	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.074	-0.010	17.926	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.088	-0.081	19.789	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	114	TRP	0	-0.008	-0.014	20.849	0.008	0.008	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.018	-0.007	22.589	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.041	-0.024	24.822	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.862	0.910	22.356	-0.138	-0.138	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.022	0.014	27.165	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.019	-0.002	30.189	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.051	-0.005	33.565	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.023	0.000	35.371	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.903	0.939	39.119	-0.039	-0.039	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.006	0.001	41.231	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.018	-0.018	43.713	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.027	0.031	42.593	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.846	-0.919	44.686	0.034	0.034	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.072	-0.047	40.418	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.027	0.026	36.834	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.040	-0.017	36.233	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.024	0.019	31.177	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.069	-0.065	32.052	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.042	0.026	29.763	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.782	0.898	21.261	-0.105	-0.105	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.010	-0.008	22.257	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.056	-0.030	22.418	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	GLN	0	0.008	-0.009	19.365	0.012	0.012	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.032	-0.012	22.077	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.093	0.048	23.328	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.054	-0.024	21.457	0.009	0.009	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.759	0.851	22.531	-0.046	-0.046	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.008	0.020	19.741	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.007	-0.011	23.045	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.012	0.001	25.778	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.013	-0.005	27.898	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.009	0.006	31.036	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.008	0.012	34.317	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.009	0.004	37.944	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.005	-0.004	40.941	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.043	0.018	44.713	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.005	0.002	47.594	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.066	-0.038	50.423	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.038	-0.011	46.251	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.001	-0.002	44.173	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.844	-0.908	41.071	0.034	0.034	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.061	-0.012	37.072	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.859	0.918	35.860	-0.045	-0.045	0.000	0.000	0.000	0.000
157	A	157	TRP	0	0.009	0.005	30.263	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.013	0.018	29.280	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.744	-0.869	27.169	0.065	0.065	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.013	0.018	23.916	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.028	0.003	23.728	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.831	-0.884	21.584	0.114	0.114	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.012	0.000	18.732	0.013	0.013	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.047	0.014	19.349	0.015	0.015	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.864	-0.884	21.099	0.149	0.149	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.076	-0.068	23.594	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	167	TRP	0	-0.027	-0.030	23.251	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.020	0.009	28.752	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.894	-0.943	31.430	0.050	0.050	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.006	0.005	32.274	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.040	-0.023	32.796	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.039	-0.020	34.706	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.054	-0.019	33.770	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.011	-0.010	37.789	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.009	-0.030	41.239	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.012	0.005	44.275	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	ASN	0	0.004	-0.005	47.496	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.031	-0.005	46.297	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.027	0.018	45.573	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.020	-0.008	40.957	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.011	0.007	39.687	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.760	-0.854	35.892	0.051	0.051	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.023	-0.021	34.285	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.041	0.005	29.545	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	TYR	0	0.077	0.017	29.222	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.038	-0.022	25.431	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.041	0.022	24.170	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.070	-0.050	25.490	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.004	-0.005	24.913	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.949	-0.980	25.037	0.008	0.008	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.044	0.046	26.875	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.020	-0.005	29.272	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.042	-0.011	28.356	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.016	0.002	30.630	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.028	0.008	31.648	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.022	-0.010	34.084	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.008	0.007	35.428	0.003	0.003	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.807	0.907	38.045	-0.045	-0.045	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.012	-0.008	40.150	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.021	0.019	43.790	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.011	-0.012	43.902	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.066	0.032	43.847	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.064	-0.014	44.519	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.029	0.007	47.912	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.035	-0.002	45.905	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.064	-0.033	44.381	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.032	0.017	37.801	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.765	0.855	40.849	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	209	GLN	0	0.005	-0.003	37.139	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.025	0.006	37.414	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.017	-0.003	34.419	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	SER	0	0.026	0.033	33.685	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.000	-0.017	33.454	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.799	-0.873	32.981	0.024	0.024	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.832	-0.949	27.617	0.045	0.045	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.021	0.004	30.691	0.005	0.005	0.000	0.000	0.000	0.000
217	A	217	GLY	0	-0.038	0.010	33.202	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.090	-0.078	35.725	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	TRP	0	0.023	0.001	32.665	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.025	-0.003	39.082	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.806	-0.877	40.485	0.025	0.025	0.000	0.000	0.000	0.000
222	A	222	GLN	0	-0.012	-0.017	38.410	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.021	0.026	42.684	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	ASN	0	0.006	-0.008	42.717	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.018	0.030	38.501	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.062	-0.037	41.459	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.007	-0.003	41.872	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	GLN	0	0.004	0.008	43.750	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	ASN	0	-0.021	-0.025	45.470	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.034	0.023	44.731	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.731	-0.840	42.831	0.030	0.030	0.000	0.000	0.000	0.000
232	A	232	SER	0	0.013	0.011	45.996	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	THR	0	0.000	-0.002	48.945	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.823	-0.913	45.904	0.028	0.028	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.010	-0.011	43.947	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.055	-0.011	40.890	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.036	-0.039	38.225	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.008	0.006	34.333	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	PRO	0	0.003	0.020	34.185	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.014	0.008	29.014	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.009	0.003	29.100	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	242	SER	0	-0.017	-0.008	25.021	0.007	0.007	0.000	0.000	0.000	0.000
243	A	243	TYR	0	0.058	0.038	23.164	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.044	-0.018	23.607	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	TYR	0	0.014	-0.002	19.852	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.005	0.000	25.200	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.866	-0.926	26.100	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.031	-0.018	26.710	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.021	-0.005	25.900	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.061	-0.043	26.904	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.023	0.033	27.458	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	HIS	0	-0.004	-0.020	28.383	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.004	0.011	28.516	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.026	-0.023	28.499	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.006	0.006	30.129	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.008	-0.004	29.680	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	TYR	0	0.008	-0.021	32.850	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.006	0.000	35.817	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ASN	0	-0.027	-0.022	38.076	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.899	0.931	39.182	-0.046	-0.046	0.000	0.000	0.000	0.000
261	A	261	THR	0	0.006	0.027	43.699	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.006	-0.007	43.450	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	HIS	0	-0.040	-0.007	42.867	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	PHE	0	-0.018	-0.008	39.287	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.019	0.020	34.241	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	TYR	0	-0.014	-0.034	36.636	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	TYR	0	0.036	0.011	32.578	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.795	0.893	34.469	-0.028	-0.028	0.000	0.000	0.000	0.000
269	A	269	THR	0	-0.011	-0.006	32.104	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	ILE	0	0.047	0.029	33.509	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.007	0.020	33.293	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.044	0.018	29.157	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	ALA	0	0.022	0.001	32.939	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.905	0.960	35.558	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.037	0.022	34.565	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.010	0.002	33.856	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	ALA	0	-0.046	-0.013	36.712	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.012	-0.013	39.891	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	SER	0	0.008	0.005	39.929	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	SER	0	0.012	0.013	41.462	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	GLY	0	-0.010	-0.032	40.801	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	TRP	0	-0.051	-0.016	33.917	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	THR	0	0.021	0.006	36.381	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.880	-0.944	39.403	0.019	0.019	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.867	0.932	38.697	-0.027	-0.027	0.000	0.000	0.000	0.000
286	A	286	VAL	0	0.007	0.003	35.710	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.038	-0.016	36.566	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.003	-0.009	32.389	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	TYR	0	0.003	-0.014	31.764	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	SER	0	0.007	0.032	35.709	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	ALA	0	0.015	-0.018	37.506	0.003	0.003	0.000	0.000	0.000	0.000
292	A	292	PRO	0	0.016	0.018	39.347	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.044	0.044	41.669	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	ALA	0	-0.015	0.006	41.908	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	SER	0	-0.007	-0.024	37.646	0.004	0.004	0.000	0.000	0.000	0.000
296	A	296	GLY	0	0.018	0.003	35.741	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	297	TYR	0	-0.065	-0.072	32.622	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	THR	0	0.011	-0.011	30.069	0.003	0.003	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.005	0.015	25.268	0.003	0.003	0.000	0.000	0.000	0.000
300	A	300	GLN	0	-0.024	-0.044	24.198	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	VAL	0	0.029	0.038	17.657	0.003	0.003	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.019	-0.010	19.612	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	303	LEU	0	0.055	0.029	15.067	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	GLY	0	0.026	-0.003	16.421	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.035	0.021	17.888	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.911	0.942	19.123	0.003	0.003	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.815	0.900	20.177	-0.086	-0.086	0.000	0.000	0.000	0.000
308	A	308	ILE	0	0.024	0.020	21.323	0.007	0.007	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.011	0.005	19.103	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.033	-0.002	23.275	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	ASN	0	0.043	0.017	25.955	0.006	0.006	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.008	0.009	27.735	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	313	PHE	0	0.006	0.031	28.841	0.004	0.004	0.000	0.000	0.000	0.000
314	A	314	ARG	1	0.825	0.901	33.509	-0.062	-0.062	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.765	-0.868	36.766	0.051	0.051	0.000	0.000	0.000	0.000
316	A	316	THR	0	-0.061	-0.024	38.839	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	SER	0	-0.039	-0.041	41.507	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	318	SER	0	0.036	0.015	43.107	0.001	0.001	0.000	0.000	0.000	0.000
319	A	319	THR	0	-0.006	-0.013	43.445	0.000	0.000	0.000	0.000	0.000	0.000
320	A	320	THR	0	-0.018	0.020	40.219	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	SER	0	-0.016	-0.037	36.273	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.024	0.023	33.762	0.002	0.002	0.000	0.000	0.000	0.000
323	A	323	ALA	0	-0.001	0.015	29.086	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	324	TYR	0	-0.011	-0.019	30.638	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	GLN	0	0.013	-0.006	25.134	0.002	0.002	0.000	0.000	0.000	0.000
326	A	326	PHE	0	-0.025	-0.017	27.146	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.752	-0.835	24.613	0.095	0.095	0.000	0.000	0.000	0.000
328	A	328	VAL	0	0.006	0.011	26.626	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	329	TYR	0	-0.075	-0.064	26.359	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	330	LEU	0	0.029	0.012	27.183	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	331	GLY	0	-0.006	0.013	29.614	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	332	GLY	0	0.000	-0.004	29.947	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	333	VAL	0	0.007	0.005	30.603	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	PRO	0	-0.005	0.008	33.134	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	335	ASP	-1	-0.772	-0.868	33.514	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	336	PHE	0	-0.010	-0.010	36.095	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	GLU	-1	-0.824	-0.913	38.427	0.013	0.013	0.000	0.000	0.000	0.000
338	A	338	SER	0	-0.046	-0.001	41.855	0.000	0.000	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.873	-0.932	44.765	0.013	0.013	0.000	0.000	0.000	0.000
340	A	340	TRP	0	-0.022	-0.018	46.484	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	341	PHE	0	-0.008	-0.009	49.234	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	SER	0	0.003	0.003	52.392	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	VAL	0	-0.036	-0.011	54.542	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	SER	0	0.001	-0.021	57.349	0.001	0.001	0.000	0.000	0.000	0.000
345	A	345	SER	0	0.055	0.041	60.235	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	ASN	0	-0.094	-0.045	62.263	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	SER	0	-0.003	0.008	60.045	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	LEU	0	-0.020	-0.013	56.269	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	TYR	0	0.014	0.015	53.694	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	THR	0	0.008	-0.008	52.203	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.007	0.001	47.826	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	SER	0	0.027	0.019	46.864	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	353	HIS	0	-0.033	-0.032	42.505	0.001	0.001	0.000	0.000	0.000	0.000
354	A	354	GLY	0	0.023	0.014	41.677	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	LEU	0	-0.028	-0.009	37.425	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	356	GLN	0	-0.003	0.000	33.092	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	357	ARG	1	0.888	0.933	36.012	0.017	0.017	0.000	0.000	0.000	0.000
358	A	358	SER	0	0.021	0.013	39.278	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	PRO	0	0.013	0.025	39.324	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	360	ARG	1	0.909	0.939	33.682	0.022	0.022	0.000	0.000	0.000	0.000
361	A	361	ARG	1	0.820	0.906	33.174	0.007	0.007	0.000	0.000	0.000	0.000
362	A	362	VAL	0	0.026	0.002	40.622	0.000	0.000	0.000	0.000	0.000	0.000
363	A	363	VAL	0	-0.004	0.013	41.726	0.000	0.000	0.000	0.000	0.000	0.000
364	A	364	VAL	0	0.025	0.014	44.341	0.000	0.000	0.000	0.000	0.000	0.000
365	A	365	GLU	-1	-0.827	-0.897	44.306	0.011	0.011	0.000	0.000	0.000	0.000
366	A	366	PHE	0	0.007	-0.013	48.524	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	ALA	0	0.043	0.032	50.572	0.001	0.001	0.000	0.000	0.000	0.000
368	A	368	ARG	1	0.951	0.963	52.647	-0.010	-0.010	0.000	0.000	0.000	0.000
369	A	369	SER	0	0.009	-0.004	53.431	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	SER	0	0.048	0.028	51.114	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	SER	0	-0.006	0.003	49.041	0.001	0.001	0.000	0.000	0.000	0.000
372	A	372	PRO	0	-0.062	-0.006	48.303	0.001	0.001	0.000	0.000	0.000	0.000
373	A	373	SER	0	0.027	0.011	48.124	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	THR	0	-0.026	-0.019	47.689	0.000	0.000	0.000	0.000	0.000	0.000
375	A	375	TRP	0	-0.014	-0.016	43.064	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	ASN	0	-0.032	-0.001	49.075	0.001	0.001	0.000	0.000	0.000	0.000
377	A	377	ILE	0	0.059	0.028	45.333	0.000	0.000	0.000	0.000	0.000	0.000
378	A	378	VAL	0	-0.047	-0.019	48.997	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	MET	0	-0.007	-0.007	49.950	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	PRO	0	-0.046	-0.009	52.454	0.000	0.000	0.000	0.000	0.000	0.000
381	A	381	SER	0	0.056	0.023	55.692	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	TYR	0	-0.039	-0.048	58.256	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	PHE	0	-0.018	-0.016	62.053	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	ASN	0	-0.012	-0.004	64.981	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	ASP	-1	-0.852	-0.917	68.753	0.003	0.003	0.000	0.000	0.000	0.000
386	A	386	GLY	0	0.025	0.025	70.986	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	GLY	0	-0.012	-0.001	72.031	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	HIS	0	0.014	0.015	68.192	0.000	0.000	0.000	0.000	0.000	0.000
389	A	389	LYS	1	0.866	0.913	65.528	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	390	GLY	0	0.031	0.028	61.992	0.000	0.000	0.000	0.000	0.000	0.000
391	A	391	SER	0	-0.054	-0.068	59.386	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	GLY	0	0.020	0.024	55.978	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	ALA	0	0.008	-0.023	53.454	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	GLN	0	0.001	0.012	53.823	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	VAL	0	-0.002	-0.016	48.157	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.823	-0.856	51.159	-0.006	-0.006	0.000	0.000	0.000	0.000
397	A	397	VAL	0	0.014	-0.004	44.468	0.001	0.001	0.000	0.000	0.000	0.000
398	A	398	GLY	0	0.074	0.039	46.965	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	399	SER	0	-0.039	-0.029	43.990	0.001	0.001	0.000	0.000	0.000	0.000
400	A	400	LEU	0	0.020	0.021	44.232	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	ASN	0	0.006	-0.017	46.279	0.002	0.002	0.000	0.000	0.000	0.000
402	A	402	ILE	0	-0.002	0.022	43.895	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	403	ARG	1	0.800	0.854	48.361	0.004	0.004	0.000	0.000	0.000	0.000
404	A	404	LEU	0	0.006	0.006	49.682	0.000	0.000	0.000	0.000	0.000	0.000
405	A	405	GLY	0	0.034	0.021	53.497	0.000	0.000	0.000	0.000	0.000	0.000
406	A	406	THR	0	-0.017	-0.023	56.492	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	GLY	0	0.004	0.012	58.416	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	ALA	0	-0.014	-0.009	61.133	0.000	0.000	0.000	0.000	0.000	0.000
409	A	409	ALA	0	-0.021	0.001	61.595	0.000	0.000	0.000	0.000	0.000	0.000
410	A	410	VAL	0	-0.002	-0.003	57.066	0.000	0.000	0.000	0.000	0.000	0.000
411	A	411	TRP	0	0.024	0.004	53.102	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	GLY	0	0.073	0.058	57.529	0.000	0.000	0.000	0.000	0.000	0.000
413	A	413	THR	0	-0.084	-0.057	59.423	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	414	GLY	0	-0.010	0.000	61.449	0.000	0.000	0.000	0.000	0.000	0.000
415	A	415	TYR	0	-0.041	-0.018	61.611	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	PHE	0	0.012	0.009	57.137	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	GLY	0	0.022	-0.001	58.676	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	GLY	0	-0.020	-0.007	57.125	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	ILE	0	0.028	0.007	52.728	0.000	0.000	0.000	0.000	0.000	0.000
420	A	420	ASP	-1	-0.733	-0.838	56.909	0.006	0.006	0.000	0.000	0.000	0.000
421	A	421	ASN	0	-0.031	0.016	59.217	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	422	SER	0	0.065	0.032	62.285	0.000	0.000	0.000	0.000	0.000	0.000
423	A	423	ALA	0	0.045	0.017	64.424	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	THR	0	-0.012	-0.023	64.769	0.000	0.000	0.000	0.000	0.000	0.000
425	A	425	THR	0	-0.046	-0.030	60.218	0.000	0.000	0.000	0.000	0.000	0.000
426	A	426	ARG	1	0.807	0.928	60.732	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	427	LEU	0	-0.024	-0.014	58.721	0.000	0.000	0.000	0.000	0.000	0.000
428	A	428	ALA	0	0.062	0.028	61.137	0.000	0.000	0.000	0.000	0.000	0.000
429	A	429	THR	0	-0.026	-0.020	60.401	0.000	0.000	0.000	0.000	0.000	0.000
430	A	430	GLY	0	-0.014	-0.006	57.208	0.000	0.000	0.000	0.000	0.000	0.000
431	A	431	TYR	0	-0.005	0.007	52.492	0.000	0.000	0.000	0.000	0.000	0.000
432	A	432	TYR	0	-0.014	-0.036	50.940	0.000	0.000	0.000	0.000	0.000	0.000
433	A	433	ARG	1	0.856	0.939	43.632	-0.013	-0.013	0.000	0.000	0.000	0.000
434	A	434	VAL	0	-0.020	-0.011	44.976	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	435	ARG	1	0.804	0.896	40.173	-0.013	-0.013	0.000	0.000	0.000	0.000
436	A	436	ALA	0	0.009	-0.009	40.544	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	437	TRP	0	-0.007	-0.008	34.468	0.000	0.000	0.000	0.000	0.000	0.000
438	A	438	ILE	0	-0.024	-0.019	34.191	-0.004	-0.004	0.000	0.000	0.000	0.000

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