FMO DATABASE

FMODB ID: JQ789

Calculation Name: 4F88-1-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F88

Chain ID: 1

ChEMBL ID:

UniProt ID: Q7Y3F3

Base Structure: X-ray

Registration Date: 2023-09-23

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	442
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7496107.695987
FMO2-HF: Nuclear repulsion	7325754.877012
FMO2-HF: Total energy	-170352.818975
FMO2-MP2: Total energy	-170846.380652

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(1:2:SER)

Summations of interaction energy for fragment #1(1:2: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.
-31.36	-31.019	29.603	-15.252	-14.691	-0.068

Interaction energy analysis for fragmet #1(1:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.031

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	1	4	LYS	1	0.724	0.865	2.836	0.866	5.104	0.186	-2.171	-2.253	0.004
4	1	5	TYR	0	-0.058	-0.037	4.872	1.166	1.298	-0.001	-0.009	-0.122	0.000
5	1	6	THR	0	-0.003	-0.032	7.868	-0.213	-0.213	0.000	0.000	0.000	0.000
6	1	7	GLN	0	0.020	-0.006	10.544	-0.381	-0.381	0.000	0.000	0.000	0.000
7	1	8	GLN	0	0.033	0.013	11.961	0.112	0.112	0.000	0.000	0.000	0.000
8	1	9	GLN	0	0.012	0.039	10.895	0.003	0.003	0.000	0.000	0.000	0.000
9	1	10	TYR	0	0.012	-0.023	4.433	0.063	0.104	-0.001	-0.011	-0.029	0.000
10	1	11	GLU	-1	-0.839	-0.900	10.897	-0.750	-0.750	0.000	0.000	0.000	0.000
11	1	12	LYS	1	0.861	0.922	14.538	0.678	0.678	0.000	0.000	0.000	0.000
12	1	13	TYR	0	0.014	0.010	10.703	0.124	0.124	0.000	0.000	0.000	0.000
13	1	14	LEU	0	-0.030	-0.006	11.913	0.099	0.099	0.000	0.000	0.000	0.000
14	1	15	ALA	0	0.031	0.012	15.322	0.077	0.077	0.000	0.000	0.000	0.000
15	1	16	GLN	0	-0.034	-0.002	17.852	0.063	0.063	0.000	0.000	0.000	0.000
16	1	17	PRO	0	0.005	0.009	19.638	0.016	0.016	0.000	0.000	0.000	0.000
17	1	18	ALA	0	0.000	-0.016	20.581	0.005	0.005	0.000	0.000	0.000	0.000
18	1	19	ASN	0	0.042	0.005	22.700	0.004	0.004	0.000	0.000	0.000	0.000
19	1	20	ASN	0	-0.004	0.010	21.077	0.045	0.045	0.000	0.000	0.000	0.000
20	1	21	THR	0	0.007	0.026	21.999	-0.010	-0.010	0.000	0.000	0.000	0.000
21	1	22	PHE	0	0.018	0.000	17.754	0.017	0.017	0.000	0.000	0.000	0.000
22	1	23	GLY	0	-0.006	0.012	22.851	0.004	0.004	0.000	0.000	0.000	0.000
23	1	24	LEU	0	-0.035	-0.020	21.094	0.015	0.015	0.000	0.000	0.000	0.000
24	1	25	SER	0	-0.021	-0.007	24.866	0.009	0.009	0.000	0.000	0.000	0.000
25	1	26	PRO	0	-0.005	0.006	27.211	0.009	0.009	0.000	0.000	0.000	0.000
26	1	27	GLN	0	0.057	0.012	27.726	0.005	0.005	0.000	0.000	0.000	0.000
27	1	28	GLN	0	0.061	0.030	25.093	0.017	0.017	0.000	0.000	0.000	0.000
28	1	29	VAL	0	0.046	0.037	21.639	0.015	0.015	0.000	0.000	0.000	0.000
29	1	30	ALA	0	0.006	0.008	23.249	0.023	0.023	0.000	0.000	0.000	0.000
30	1	31	ASP	-1	-0.867	-0.962	25.650	0.088	0.088	0.000	0.000	0.000	0.000
31	1	32	TRP	0	-0.040	-0.013	20.254	0.042	0.042	0.000	0.000	0.000	0.000
32	1	33	PHE	0	-0.001	0.007	21.197	0.036	0.036	0.000	0.000	0.000	0.000
33	1	34	MET	0	-0.032	0.000	22.341	0.025	0.025	0.000	0.000	0.000	0.000
34	1	35	GLY	0	-0.021	-0.003	22.891	0.015	0.015	0.000	0.000	0.000	0.000
35	1	36	GLN	0	-0.018	-0.015	16.691	0.078	0.078	0.000	0.000	0.000	0.000
36	1	37	ALA	0	-0.051	-0.016	17.947	0.039	0.039	0.000	0.000	0.000	0.000
37	1	38	GLY	0	0.046	0.028	17.270	0.017	0.017	0.000	0.000	0.000	0.000
38	1	39	ALA	0	0.093	0.028	18.111	-0.006	-0.006	0.000	0.000	0.000	0.000
39	1	40	ARG	1	0.852	0.943	21.072	-0.285	-0.285	0.000	0.000	0.000	0.000
40	1	41	PRO	0	0.020	0.004	21.759	-0.033	-0.033	0.000	0.000	0.000	0.000
41	1	42	VAL	0	0.027	0.012	22.387	-0.021	-0.021	0.000	0.000	0.000	0.000
42	1	43	ILE	0	-0.055	-0.012	24.499	-0.024	-0.024	0.000	0.000	0.000	0.000
43	1	44	ASN	0	-0.080	-0.052	27.209	-0.003	-0.003	0.000	0.000	0.000	0.000
44	1	45	SER	0	0.011	0.017	28.170	-0.017	-0.017	0.000	0.000	0.000	0.000
45	1	46	TYR	0	0.035	0.010	26.942	0.002	0.002	0.000	0.000	0.000	0.000
46	1	47	GLY	0	0.007	0.018	31.484	-0.012	-0.012	0.000	0.000	0.000	0.000
47	1	48	VAL	0	0.033	0.007	28.612	-0.010	-0.010	0.000	0.000	0.000	0.000
48	1	49	ASN	0	-0.027	-0.011	31.920	0.007	0.007	0.000	0.000	0.000	0.000
49	1	50	ALA	0	0.035	0.003	30.483	-0.009	-0.009	0.000	0.000	0.000	0.000
50	1	51	SER	0	0.049	0.015	29.211	-0.004	-0.004	0.000	0.000	0.000	0.000
51	1	52	ASN	0	-0.043	-0.011	30.666	-0.005	-0.005	0.000	0.000	0.000	0.000
52	1	53	LEU	0	0.013	0.011	33.180	-0.007	-0.007	0.000	0.000	0.000	0.000
53	1	54	VAL	0	0.050	0.026	26.866	-0.004	-0.004	0.000	0.000	0.000	0.000
54	1	55	SER	0	-0.029	-0.024	30.110	-0.012	-0.012	0.000	0.000	0.000	0.000
55	1	56	THR	0	-0.083	-0.036	32.193	-0.008	-0.008	0.000	0.000	0.000	0.000
56	1	57	TYR	0	-0.008	-0.021	29.084	-0.007	-0.007	0.000	0.000	0.000	0.000
57	1	58	ILE	0	0.036	0.018	26.901	-0.006	-0.006	0.000	0.000	0.000	0.000
58	1	59	PRO	0	-0.037	-0.023	29.533	-0.010	-0.010	0.000	0.000	0.000	0.000
59	1	60	LYS	1	0.819	0.901	31.064	-0.015	-0.015	0.000	0.000	0.000	0.000
60	1	61	MET	0	0.024	0.015	25.065	-0.009	-0.009	0.000	0.000	0.000	0.000
61	1	62	GLN	0	-0.067	-0.035	28.617	-0.009	-0.009	0.000	0.000	0.000	0.000
62	1	63	GLU	-1	-0.902	-0.925	30.524	-0.016	-0.016	0.000	0.000	0.000	0.000
63	1	64	TYR	0	-0.021	-0.023	29.337	-0.007	-0.007	0.000	0.000	0.000	0.000
64	1	65	GLY	0	-0.015	-0.002	29.338	-0.010	-0.010	0.000	0.000	0.000	0.000
65	1	66	VAL	0	0.002	0.008	23.447	-0.019	-0.019	0.000	0.000	0.000	0.000
66	1	67	SER	0	-0.062	-0.056	21.558	0.020	0.020	0.000	0.000	0.000	0.000
67	1	68	TYR	0	0.108	0.019	22.386	0.008	0.008	0.000	0.000	0.000	0.000
68	1	69	THR	0	-0.056	-0.039	19.136	0.026	0.026	0.000	0.000	0.000	0.000
69	1	70	LEU	0	0.003	0.007	16.199	0.020	0.020	0.000	0.000	0.000	0.000
70	1	71	PHE	0	0.070	0.039	17.882	0.026	0.026	0.000	0.000	0.000	0.000
71	1	72	LEU	0	-0.021	-0.005	19.746	0.037	0.037	0.000	0.000	0.000	0.000
72	1	73	MET	0	-0.031	-0.007	13.710	0.060	0.060	0.000	0.000	0.000	0.000
73	1	74	TYR	0	-0.040	-0.048	14.054	0.030	0.030	0.000	0.000	0.000	0.000
74	1	75	THR	0	-0.021	-0.028	16.134	0.056	0.056	0.000	0.000	0.000	0.000
75	1	76	VAL	0	-0.083	-0.036	14.789	0.025	0.025	0.000	0.000	0.000	0.000
76	1	77	PHE	0	-0.072	-0.024	9.672	0.103	0.103	0.000	0.000	0.000	0.000
77	1	78	GLU	-1	-0.847	-0.900	13.809	0.434	0.434	0.000	0.000	0.000	0.000
78	1	79	GLY	0	0.080	0.025	16.251	-0.070	-0.070	0.000	0.000	0.000	0.000
79	1	80	GLY	0	-0.033	-0.035	19.618	0.038	0.038	0.000	0.000	0.000	0.000
80	1	81	GLY	0	-0.015	0.003	21.413	-0.008	-0.008	0.000	0.000	0.000	0.000
81	1	82	ALA	0	-0.083	-0.051	22.905	0.029	0.029	0.000	0.000	0.000	0.000
82	1	83	GLY	0	-0.015	0.009	25.337	-0.004	-0.004	0.000	0.000	0.000	0.000
83	1	84	ASN	0	-0.001	0.010	24.646	0.013	0.013	0.000	0.000	0.000	0.000
84	1	85	TRP	0	-0.090	-0.053	23.661	0.003	0.003	0.000	0.000	0.000	0.000
85	1	86	ILE	0	-0.017	0.030	18.381	0.025	0.025	0.000	0.000	0.000	0.000
86	1	87	ASN	0	-0.006	-0.020	17.939	0.016	0.016	0.000	0.000	0.000	0.000
87	1	88	HIS	0	0.000	0.005	21.257	-0.013	-0.013	0.000	0.000	0.000	0.000
88	1	89	TYR	0	-0.021	-0.029	24.075	0.030	0.030	0.000	0.000	0.000	0.000
89	1	90	MET	0	-0.060	-0.010	26.816	0.012	0.012	0.000	0.000	0.000	0.000
90	1	91	TYR	0	-0.016	-0.028	29.276	0.006	0.006	0.000	0.000	0.000	0.000
91	1	92	ASP	-1	-0.775	-0.879	30.673	0.087	0.087	0.000	0.000	0.000	0.000
92	1	93	THR	0	0.013	-0.022	33.028	0.002	0.002	0.000	0.000	0.000	0.000
93	1	94	GLY	0	-0.023	-0.014	33.834	-0.001	-0.001	0.000	0.000	0.000	0.000
94	1	95	SER	0	-0.038	-0.043	34.198	0.005	0.005	0.000	0.000	0.000	0.000
95	1	96	ASN	0	-0.003	0.004	34.659	0.004	0.004	0.000	0.000	0.000	0.000
96	1	97	GLY	0	0.051	0.021	30.871	-0.003	-0.003	0.000	0.000	0.000	0.000
97	1	98	LEU	0	-0.030	-0.016	30.639	-0.001	-0.001	0.000	0.000	0.000	0.000
98	1	99	GLU	-1	-0.822	-0.874	32.564	0.041	0.041	0.000	0.000	0.000	0.000
99	1	100	CYS	0	-0.013	-0.013	29.088	-0.001	-0.001	0.000	0.000	0.000	0.000
100	1	101	LEU	0	-0.067	-0.019	26.636	0.000	0.000	0.000	0.000	0.000	0.000
101	1	102	GLU	-1	-0.775	-0.857	28.741	0.001	0.001	0.000	0.000	0.000	0.000
102	1	103	HIS	0	0.031	0.011	29.717	-0.016	-0.016	0.000	0.000	0.000	0.000
103	1	104	ASP	-1	-0.801	-0.916	23.954	0.087	0.087	0.000	0.000	0.000	0.000
104	1	105	LEU	0	-0.068	-0.032	25.596	-0.017	-0.017	0.000	0.000	0.000	0.000
105	1	106	GLN	0	-0.013	-0.017	27.454	-0.014	-0.014	0.000	0.000	0.000	0.000
106	1	107	TYR	0	0.003	0.011	20.475	-0.010	-0.010	0.000	0.000	0.000	0.000
107	1	108	ILE	0	-0.011	-0.012	22.361	-0.017	-0.017	0.000	0.000	0.000	0.000
108	1	109	HIS	0	-0.074	-0.047	25.019	-0.022	-0.022	0.000	0.000	0.000	0.000
109	1	110	GLY	0	0.008	0.022	27.895	-0.009	-0.009	0.000	0.000	0.000	0.000
110	1	111	VAL	0	-0.028	-0.011	21.357	-0.009	-0.009	0.000	0.000	0.000	0.000
111	1	112	TRP	0	-0.014	-0.018	23.847	-0.023	-0.023	0.000	0.000	0.000	0.000
112	1	113	GLU	-1	-0.827	-0.896	24.810	-0.111	-0.111	0.000	0.000	0.000	0.000
113	1	114	THR	0	-0.036	-0.012	25.862	0.002	0.002	0.000	0.000	0.000	0.000
114	1	115	TYR	0	-0.049	-0.038	22.721	-0.004	-0.004	0.000	0.000	0.000	0.000
115	1	116	PHE	0	0.019	-0.003	21.388	0.032	0.032	0.000	0.000	0.000	0.000
116	1	117	PRO	0	-0.008	-0.002	21.437	-0.032	-0.032	0.000	0.000	0.000	0.000
117	1	118	PRO	0	0.003	-0.011	16.645	0.003	0.003	0.000	0.000	0.000	0.000
118	1	119	ALA	0	0.012	0.012	13.655	-0.011	-0.011	0.000	0.000	0.000	0.000
119	1	120	LEU	0	-0.006	0.000	12.314	0.029	0.029	0.000	0.000	0.000	0.000
120	1	121	SER	0	-0.066	-0.046	11.633	0.011	0.011	0.000	0.000	0.000	0.000
121	1	122	ALA	0	0.057	0.012	13.748	-0.019	-0.019	0.000	0.000	0.000	0.000
122	1	123	PRO	0	-0.002	-0.005	15.629	0.015	0.015	0.000	0.000	0.000	0.000
123	1	124	GLU	-1	-0.946	-0.976	15.807	0.229	0.229	0.000	0.000	0.000	0.000
124	1	125	CYS	0	-0.048	-0.018	16.330	0.008	0.008	0.000	0.000	0.000	0.000
125	1	126	TYR	0	-0.022	-0.003	14.750	-0.029	-0.029	0.000	0.000	0.000	0.000
126	1	127	PRO	0	0.053	0.038	14.126	-0.028	-0.028	0.000	0.000	0.000	0.000
127	1	128	ALA	0	0.011	0.012	10.773	-0.025	-0.025	0.000	0.000	0.000	0.000
128	1	129	THR	0	-0.055	-0.028	12.695	0.009	0.009	0.000	0.000	0.000	0.000
129	1	130	GLU	-1	-0.803	-0.924	12.905	-0.731	-0.731	0.000	0.000	0.000	0.000
130	1	131	ASP	-1	-0.883	-0.954	10.978	-1.424	-1.424	0.000	0.000	0.000	0.000
131	1	132	ASN	0	-0.114	-0.061	14.126	0.107	0.107	0.000	0.000	0.000	0.000
132	1	133	ALA	0	0.053	0.018	17.719	0.054	0.054	0.000	0.000	0.000	0.000
133	1	134	GLY	0	-0.008	0.013	18.496	-0.018	-0.018	0.000	0.000	0.000	0.000
134	1	135	ALA	0	0.002	-0.002	16.435	0.033	0.033	0.000	0.000	0.000	0.000
135	1	136	LEU	0	0.027	0.024	13.293	-0.003	-0.003	0.000	0.000	0.000	0.000
136	1	137	ASP	-1	-0.734	-0.840	16.192	-0.298	-0.298	0.000	0.000	0.000	0.000
137	1	138	ARG	1	0.754	0.864	19.693	0.409	0.409	0.000	0.000	0.000	0.000
138	1	139	PHE	0	0.003	-0.002	15.872	0.008	0.008	0.000	0.000	0.000	0.000
139	1	140	TYR	0	0.027	0.010	18.241	0.027	0.027	0.000	0.000	0.000	0.000
140	1	141	GLN	0	-0.015	-0.021	19.835	0.039	0.039	0.000	0.000	0.000	0.000
141	1	142	SER	0	-0.066	-0.024	22.013	0.027	0.027	0.000	0.000	0.000	0.000
142	1	143	LEU	0	-0.059	-0.005	18.033	-0.005	-0.005	0.000	0.000	0.000	0.000
143	1	144	PRO	0	-0.034	-0.013	22.569	0.024	0.024	0.000	0.000	0.000	0.000
144	1	145	GLY	0	0.059	0.023	24.294	0.028	0.028	0.000	0.000	0.000	0.000
145	1	146	ARG	1	0.828	0.919	24.130	0.105	0.105	0.000	0.000	0.000	0.000
146	1	147	THR	0	-0.120	-0.100	20.561	-0.008	-0.008	0.000	0.000	0.000	0.000
147	1	148	TRP	0	0.029	-0.008	13.833	0.041	0.041	0.000	0.000	0.000	0.000
148	1	149	GLY	0	0.056	0.003	16.039	0.003	0.003	0.000	0.000	0.000	0.000
149	1	150	ASP	-1	-0.822	-0.883	17.051	-0.301	-0.301	0.000	0.000	0.000	0.000
150	1	151	VAL	0	-0.005	0.011	18.921	0.024	0.024	0.000	0.000	0.000	0.000
151	1	152	MET	0	-0.015	0.003	12.672	0.045	0.045	0.000	0.000	0.000	0.000
152	1	153	ILE	0	-0.032	-0.006	14.410	0.004	0.004	0.000	0.000	0.000	0.000
153	1	154	PRO	0	-0.008	0.001	15.380	-0.016	-0.016	0.000	0.000	0.000	0.000
154	1	155	SER	0	0.020	0.017	16.051	0.046	0.046	0.000	0.000	0.000	0.000
155	1	156	THR	0	-0.026	-0.028	10.301	0.126	0.126	0.000	0.000	0.000	0.000
156	1	157	MET	0	0.001	0.014	11.270	-0.188	-0.188	0.000	0.000	0.000	0.000
157	1	158	ALA	0	-0.007	0.001	6.996	-0.146	-0.146	0.000	0.000	0.000	0.000
158	1	159	GLY	0	0.022	0.007	6.474	-0.428	-0.428	0.000	0.000	0.000	0.000
159	1	160	ASN	0	0.017	-0.003	7.532	-0.683	-0.683	0.000	0.000	0.000	0.000
160	1	161	ALA	0	0.027	0.020	8.122	-0.169	-0.169	0.000	0.000	0.000	0.000
161	1	162	TRP	0	-0.009	-0.023	2.447	-6.444	-4.818	5.508	-2.374	-4.760	-0.019
162	1	163	VAL	0	-0.058	-0.017	5.301	-0.873	-0.878	-0.001	-0.006	0.012	0.000
163	1	164	TRP	0	0.016	0.003	8.107	0.089	0.089	0.000	0.000	0.000	0.000
164	1	165	ALA	0	0.048	0.043	9.184	0.284	0.284	0.000	0.000	0.000	0.000
165	1	166	TYR	0	0.004	0.018	3.905	0.192	0.377	0.001	-0.030	-0.156	0.000
166	1	167	ASN	0	-0.005	-0.017	7.498	0.136	0.136	0.000	0.000	0.000	0.000
167	1	168	TYR	0	-0.013	-0.007	9.456	0.196	0.196	0.000	0.000	0.000	0.000
168	1	169	CYS	0	-0.019	0.003	5.094	0.239	0.239	0.000	0.000	0.000	0.000
169	1	170	VAL	0	-0.030	-0.025	5.317	0.440	0.440	0.000	0.000	0.000	0.000
170	1	171	ASN	0	-0.096	-0.048	7.378	0.378	0.378	0.000	0.000	0.000	0.000
171	1	172	ASN	0	-0.059	-0.036	9.540	0.155	0.155	0.000	0.000	0.000	0.000
172	1	173	GLN	0	-0.083	-0.022	5.601	0.852	0.852	0.000	0.000	0.000	0.000
173	1	174	GLY	0	0.039	0.005	9.182	0.030	0.030	0.000	0.000	0.000	0.000
174	1	175	ALA	0	-0.072	-0.037	11.448	0.090	0.090	0.000	0.000	0.000	0.000
175	1	176	ALA	0	0.031	0.008	13.555	-0.021	-0.021	0.000	0.000	0.000	0.000
176	1	177	PRO	0	0.015	0.012	15.319	-0.012	-0.012	0.000	0.000	0.000	0.000
177	1	178	LEU	0	-0.008	0.006	12.239	-0.069	-0.069	0.000	0.000	0.000	0.000
178	1	179	VAL	0	0.042	0.023	6.304	0.066	0.066	0.000	0.000	0.000	0.000
179	1	180	TYR	0	0.007	0.009	8.610	0.300	0.300	0.000	0.000	0.000	0.000
180	1	181	PHE	0	0.011	0.018	6.142	0.373	0.373	0.000	0.000	0.000	0.000
181	1	182	GLY	0	0.065	0.032	3.495	0.093	0.454	0.020	-0.122	-0.257	0.001
182	1	183	ASN	0	-0.016	-0.029	2.153	-4.053	-1.598	3.101	-2.479	-3.078	0.013
183	1	184	PRO	0	0.042	0.025	3.456	1.144	1.298	0.012	0.050	-0.215	0.000
184	1	185	TYR	0	0.022	-0.012	6.753	-0.025	-0.025	0.000	0.000	0.000	0.000
185	1	186	ASP	-1	-0.724	-0.825	1.635	-24.402	-33.422	20.779	-8.080	-3.680	-0.067
186	1	187	SER	0	0.008	0.022	4.438	0.387	0.561	-0.001	-0.020	-0.153	0.000
187	1	188	GLN	0	0.057	0.030	6.852	-0.037	-0.037	0.000	0.000	0.000	0.000
188	1	189	ILE	0	-0.024	-0.003	7.562	-0.027	-0.027	0.000	0.000	0.000	0.000
189	1	190	ASP	-1	-0.795	-0.872	6.680	-0.176	-0.176	0.000	0.000	0.000	0.000
190	1	191	SER	0	-0.001	-0.008	9.362	0.061	0.061	0.000	0.000	0.000	0.000
191	1	192	LEU	0	-0.022	-0.009	12.150	-0.013	-0.013	0.000	0.000	0.000	0.000
192	1	193	LEU	0	-0.020	-0.012	10.569	-0.007	-0.007	0.000	0.000	0.000	0.000
193	1	194	ALA	0	-0.052	-0.020	13.456	0.017	0.017	0.000	0.000	0.000	0.000
194	1	195	MET	0	-0.045	-0.024	15.243	0.018	0.018	0.000	0.000	0.000	0.000
195	1	196	GLY	0	-0.032	-0.003	17.194	-0.001	-0.001	0.000	0.000	0.000	0.000
196	1	197	ALA	0	-0.029	-0.020	17.201	-0.011	-0.011	0.000	0.000	0.000	0.000
197	1	198	ASP	-1	-0.782	-0.862	15.922	-0.494	-0.494	0.000	0.000	0.000	0.000
198	1	199	PRO	0	0.004	-0.009	12.954	0.021	0.021	0.000	0.000	0.000	0.000
199	1	200	PHE	0	0.009	-0.003	10.578	-0.057	-0.057	0.000	0.000	0.000	0.000
200	1	201	THR	0	-0.053	-0.069	15.964	0.019	0.019	0.000	0.000	0.000	0.000
201	1	202	GLY	0	0.006	0.005	19.161	0.031	0.031	0.000	0.000	0.000	0.000
202	1	203	GLY	0	0.031	0.024	19.201	0.028	0.028	0.000	0.000	0.000	0.000
203	1	204	SER	0	-0.072	-0.052	19.792	0.003	0.003	0.000	0.000	0.000	0.000
204	1	205	ILE	0	-0.041	-0.013	21.566	0.019	0.019	0.000	0.000	0.000	0.000
205	1	206	THR	0	-0.038	-0.017	24.325	0.033	0.033	0.000	0.000	0.000	0.000
206	1	207	GLY	0	0.010	0.030	24.927	-0.001	-0.001	0.000	0.000	0.000	0.000
207	1	208	ASP	-1	-0.794	-0.901	23.460	-0.249	-0.249	0.000	0.000	0.000	0.000
208	1	209	GLY	0	-0.057	-0.048	25.546	0.005	0.005	0.000	0.000	0.000	0.000
209	1	210	LYS	1	0.781	0.881	26.715	0.200	0.200	0.000	0.000	0.000	0.000
210	1	211	ASN	0	0.003	-0.019	29.653	-0.009	-0.009	0.000	0.000	0.000	0.000
211	1	212	PRO	0	-0.011	0.046	28.142	0.003	0.003	0.000	0.000	0.000	0.000
212	1	213	SER	0	0.013	0.020	29.627	-0.006	-0.006	0.000	0.000	0.000	0.000
213	1	214	VAL	0	-0.027	-0.015	28.432	-0.013	-0.013	0.000	0.000	0.000	0.000
214	1	215	GLY	0	0.048	0.029	28.497	0.011	0.011	0.000	0.000	0.000	0.000
215	1	216	THR	0	-0.091	-0.062	29.671	0.002	0.002	0.000	0.000	0.000	0.000
216	1	217	GLY	0	0.065	0.034	30.769	0.003	0.003	0.000	0.000	0.000	0.000
217	1	218	ASN	0	-0.075	-0.060	30.949	-0.004	-0.004	0.000	0.000	0.000	0.000
218	1	219	ALA	0	0.030	0.036	31.340	0.006	0.006	0.000	0.000	0.000	0.000
219	1	220	THR	0	-0.031	-0.023	33.333	-0.007	-0.007	0.000	0.000	0.000	0.000
220	1	221	VAL	0	-0.036	-0.028	35.252	0.002	0.002	0.000	0.000	0.000	0.000
221	1	222	SER	0	0.008	-0.012	34.912	0.003	0.003	0.000	0.000	0.000	0.000
222	1	223	ALA	0	-0.015	0.014	35.788	0.001	0.001	0.000	0.000	0.000	0.000
223	1	224	SER	0	-0.038	0.008	33.632	0.003	0.003	0.000	0.000	0.000	0.000
224	1	225	SER	0	-0.010	-0.075	32.598	-0.007	-0.007	0.000	0.000	0.000	0.000
225	1	226	GLU	-1	-0.965	-0.951	34.303	0.076	0.076	0.000	0.000	0.000	0.000
226	1	227	ALA	0	0.004	-0.006	35.817	0.008	0.008	0.000	0.000	0.000	0.000
227	1	228	ASN	0	0.024	-0.011	31.606	-0.014	-0.014	0.000	0.000	0.000	0.000
228	1	229	ARG	1	0.920	0.952	33.233	-0.122	-0.122	0.000	0.000	0.000	0.000
229	1	230	GLU	-1	-0.863	-0.911	37.752	0.061	0.061	0.000	0.000	0.000	0.000
230	1	231	LYS	1	0.876	0.948	34.686	-0.069	-0.069	0.000	0.000	0.000	0.000
231	1	232	LEU	0	0.034	0.018	35.342	-0.002	-0.002	0.000	0.000	0.000	0.000
232	1	233	LYS	1	0.866	0.919	38.902	-0.074	-0.074	0.000	0.000	0.000	0.000
233	1	234	LYS	1	0.875	0.963	42.284	-0.054	-0.054	0.000	0.000	0.000	0.000
234	1	235	ALA	0	0.108	0.062	40.437	-0.002	-0.002	0.000	0.000	0.000	0.000
235	1	236	LEU	0	0.000	-0.005	39.938	0.000	0.000	0.000	0.000	0.000	0.000
236	1	237	THR	0	-0.058	-0.047	43.485	-0.001	-0.001	0.000	0.000	0.000	0.000
237	1	238	ASP	-1	-0.888	-0.953	45.969	0.046	0.046	0.000	0.000	0.000	0.000
238	1	239	LEU	0	0.025	0.035	42.977	-0.002	-0.002	0.000	0.000	0.000	0.000
239	1	240	PHE	0	-0.040	-0.034	45.046	-0.001	-0.001	0.000	0.000	0.000	0.000
240	1	241	ASN	0	-0.072	-0.039	49.120	-0.004	-0.004	0.000	0.000	0.000	0.000
241	1	242	ASN	0	-0.006	-0.023	48.949	-0.005	-0.005	0.000	0.000	0.000	0.000
242	1	243	ASN	0	-0.035	-0.007	49.023	0.000	0.000	0.000	0.000	0.000	0.000
243	1	244	LEU	0	0.007	0.007	51.911	0.001	0.001	0.000	0.000	0.000	0.000
244	1	245	GLU	-1	-0.865	-0.929	53.668	0.042	0.042	0.000	0.000	0.000	0.000
245	1	246	HIS	0	-0.034	-0.010	52.959	-0.002	-0.002	0.000	0.000	0.000	0.000
246	1	247	LEU	0	-0.072	-0.018	51.337	0.002	0.002	0.000	0.000	0.000	0.000
247	1	248	SER	0	-0.015	-0.020	55.809	0.000	0.000	0.000	0.000	0.000	0.000
248	1	249	GLY	0	0.011	0.009	59.088	0.001	0.001	0.000	0.000	0.000	0.000
249	1	250	GLU	-1	-0.823	-0.903	56.572	0.055	0.055	0.000	0.000	0.000	0.000
250	1	251	PHE	0	-0.010	0.001	57.947	0.001	0.001	0.000	0.000	0.000	0.000
251	1	252	TYR	0	-0.019	-0.010	53.567	0.002	0.002	0.000	0.000	0.000	0.000
252	1	253	GLY	0	0.049	0.015	53.357	0.002	0.002	0.000	0.000	0.000	0.000
253	1	254	ASN	0	-0.022	-0.018	53.583	0.002	0.002	0.000	0.000	0.000	0.000
254	1	255	GLN	0	-0.045	-0.049	53.178	0.002	0.002	0.000	0.000	0.000	0.000
255	1	256	VAL	0	-0.022	-0.006	48.205	0.002	0.002	0.000	0.000	0.000	0.000
256	1	257	LEU	0	0.005	0.012	49.857	0.001	0.001	0.000	0.000	0.000	0.000
257	1	258	ASN	0	-0.045	-0.017	51.814	-0.001	-0.001	0.000	0.000	0.000	0.000
258	1	259	ALA	0	-0.005	0.002	47.636	0.001	0.001	0.000	0.000	0.000	0.000
259	1	260	MET	0	-0.026	0.012	43.523	0.005	0.005	0.000	0.000	0.000	0.000
260	1	261	LYS	1	0.810	0.887	48.659	-0.062	-0.062	0.000	0.000	0.000	0.000
261	1	262	TYR	0	0.021	0.032	48.365	-0.001	-0.001	0.000	0.000	0.000	0.000
262	1	263	GLY	0	0.021	0.008	45.074	-0.001	-0.001	0.000	0.000	0.000	0.000
263	1	264	THR	0	-0.012	-0.031	41.257	0.003	0.003	0.000	0.000	0.000	0.000
264	1	265	ILE	0	0.037	0.018	37.443	0.000	0.000	0.000	0.000	0.000	0.000
265	1	266	LEU	0	-0.012	0.000	35.928	0.001	0.001	0.000	0.000	0.000	0.000
266	1	267	LYS	1	0.869	0.917	30.207	-0.168	-0.168	0.000	0.000	0.000	0.000
267	1	268	CYS	0	-0.040	-0.035	30.154	-0.012	-0.012	0.000	0.000	0.000	0.000
268	1	269	ASP	-1	-0.771	-0.863	26.848	0.194	0.194	0.000	0.000	0.000	0.000
269	1	270	LEU	0	-0.037	0.002	27.769	0.001	0.001	0.000	0.000	0.000	0.000
270	1	271	THR	0	0.026	-0.012	24.787	-0.010	-0.010	0.000	0.000	0.000	0.000
271	1	272	ASP	-1	-0.770	-0.860	28.165	0.080	0.080	0.000	0.000	0.000	0.000
272	1	273	ASP	-1	-0.795	-0.865	24.370	0.133	0.133	0.000	0.000	0.000	0.000
273	1	274	GLY	0	0.014	0.007	27.335	-0.002	-0.002	0.000	0.000	0.000	0.000
274	1	275	LEU	0	-0.070	-0.052	28.358	-0.003	-0.003	0.000	0.000	0.000	0.000
275	1	276	ASN	0	0.007	-0.001	30.761	-0.002	-0.002	0.000	0.000	0.000	0.000
276	1	277	ALA	0	0.045	0.033	28.922	-0.007	-0.007	0.000	0.000	0.000	0.000
277	1	278	ILE	0	-0.042	-0.018	31.080	-0.001	-0.001	0.000	0.000	0.000	0.000
278	1	279	LEU	0	-0.019	-0.032	33.960	-0.006	-0.006	0.000	0.000	0.000	0.000
279	1	280	GLN	0	-0.049	-0.021	30.775	-0.010	-0.010	0.000	0.000	0.000	0.000
280	1	281	LEU	0	0.031	0.028	33.703	-0.003	-0.003	0.000	0.000	0.000	0.000
281	1	282	ILE	0	-0.052	-0.032	36.617	-0.003	-0.003	0.000	0.000	0.000	0.000
282	1	283	ALA	0	0.004	0.000	39.105	-0.004	-0.004	0.000	0.000	0.000	0.000
283	1	284	ASP	-1	-0.908	-0.947	37.556	0.058	0.058	0.000	0.000	0.000	0.000
284	1	285	VAL	0	0.031	0.013	40.225	-0.003	-0.003	0.000	0.000	0.000	0.000
285	1	286	ASN	0	-0.084	-0.056	42.698	0.000	0.000	0.000	0.000	0.000	0.000
286	1	287	LEU	0	-0.072	-0.013	43.843	-0.004	-0.004	0.000	0.000	0.000	0.000
287	1	288	GLN	0	-0.060	-0.020	42.128	-0.005	-0.005	0.000	0.000	0.000	0.000
288	1	310	SER	0	0.057	0.027	58.118	0.001	0.001	0.000	0.000	0.000	0.000
289	1	311	ASP	-1	-0.889	-0.930	58.926	-0.002	-0.002	0.000	0.000	0.000	0.000
290	1	312	ARG	1	0.849	0.921	56.613	-0.007	-0.007	0.000	0.000	0.000	0.000
291	1	313	VAL	0	0.038	0.030	54.317	-0.001	-0.001	0.000	0.000	0.000	0.000
292	1	314	ALA	0	0.001	-0.008	57.054	-0.002	-0.002	0.000	0.000	0.000	0.000
293	1	315	ALA	0	-0.028	-0.015	59.895	-0.001	-0.001	0.000	0.000	0.000	0.000
294	1	316	ASN	0	-0.011	-0.005	56.182	-0.002	-0.002	0.000	0.000	0.000	0.000
295	1	317	LEU	0	-0.002	0.007	55.377	-0.002	-0.002	0.000	0.000	0.000	0.000
296	1	318	ALA	0	0.040	0.016	56.422	-0.002	-0.002	0.000	0.000	0.000	0.000
297	1	319	ASN	0	-0.024	-0.018	56.781	-0.002	-0.002	0.000	0.000	0.000	0.000
298	1	320	ALA	0	0.058	0.020	52.521	-0.002	-0.002	0.000	0.000	0.000	0.000
299	1	321	GLN	0	-0.051	-0.049	53.103	-0.001	-0.001	0.000	0.000	0.000	0.000
300	1	322	ALA	0	-0.024	0.001	54.632	-0.002	-0.002	0.000	0.000	0.000	0.000
301	1	323	GLN	0	-0.009	-0.001	51.456	-0.003	-0.003	0.000	0.000	0.000	0.000
302	1	324	VAL	0	-0.012	0.000	49.471	-0.002	-0.002	0.000	0.000	0.000	0.000
303	1	325	GLY	0	-0.020	-0.003	49.179	0.000	0.000	0.000	0.000	0.000	0.000
304	1	326	LYS	1	0.779	0.888	49.182	0.030	0.030	0.000	0.000	0.000	0.000
305	1	327	TYR	0	0.012	-0.011	41.602	0.002	0.002	0.000	0.000	0.000	0.000
306	1	328	ILE	0	-0.014	-0.007	46.316	0.002	0.002	0.000	0.000	0.000	0.000
307	1	329	GLY	0	-0.004	0.002	43.517	0.003	0.003	0.000	0.000	0.000	0.000
308	1	330	ASP	-1	-0.826	-0.879	40.658	-0.023	-0.023	0.000	0.000	0.000	0.000
309	1	331	GLY	0	-0.023	-0.006	39.951	-0.002	-0.002	0.000	0.000	0.000	0.000
310	1	332	GLN	0	0.114	0.072	36.591	-0.006	-0.006	0.000	0.000	0.000	0.000
311	1	333	CYS	0	-0.019	0.009	36.875	0.003	0.003	0.000	0.000	0.000	0.000
312	1	334	TYR	0	0.069	-0.003	34.066	0.004	0.004	0.000	0.000	0.000	0.000
313	1	335	ALA	0	-0.010	0.003	40.831	0.003	0.003	0.000	0.000	0.000	0.000
314	1	336	TRP	0	-0.045	-0.026	43.525	0.002	0.002	0.000	0.000	0.000	0.000
315	1	337	VAL	0	0.012	0.006	42.733	0.002	0.002	0.000	0.000	0.000	0.000
316	1	338	GLY	0	0.013	0.010	44.762	0.003	0.003	0.000	0.000	0.000	0.000
317	1	339	TRP	0	0.018	0.005	46.297	0.002	0.002	0.000	0.000	0.000	0.000
318	1	340	TRP	0	-0.003	-0.013	48.708	0.000	0.000	0.000	0.000	0.000	0.000
319	1	341	SER	0	0.002	-0.024	48.232	0.001	0.001	0.000	0.000	0.000	0.000
320	1	342	ALA	0	-0.011	0.011	50.262	0.002	0.002	0.000	0.000	0.000	0.000
321	1	343	ARG	1	0.726	0.837	51.558	0.009	0.009	0.000	0.000	0.000	0.000
322	1	344	VAL	0	-0.029	0.002	53.339	0.001	0.001	0.000	0.000	0.000	0.000
323	1	345	CYS	0	-0.102	-0.057	51.438	0.002	0.002	0.000	0.000	0.000	0.000
324	1	346	GLY	0	0.032	0.018	53.649	0.002	0.002	0.000	0.000	0.000	0.000
325	1	347	TYR	0	-0.040	-0.023	49.604	0.000	0.000	0.000	0.000	0.000	0.000
326	1	348	SER	0	0.016	0.008	46.789	-0.001	-0.001	0.000	0.000	0.000	0.000
327	1	349	ILE	0	0.012	0.014	41.077	0.003	0.003	0.000	0.000	0.000	0.000
328	1	350	SER	0	-0.008	-0.029	41.166	0.002	0.002	0.000	0.000	0.000	0.000
329	1	351	TYR	0	0.070	0.009	40.140	-0.001	-0.001	0.000	0.000	0.000	0.000
330	1	352	SER	0	-0.053	-0.046	41.489	0.001	0.001	0.000	0.000	0.000	0.000
331	1	353	THR	0	-0.067	-0.028	44.522	-0.002	-0.002	0.000	0.000	0.000	0.000
332	1	354	GLY	0	-0.006	0.007	47.385	0.000	0.000	0.000	0.000	0.000	0.000
333	1	355	ASP	-1	-0.786	-0.859	49.106	-0.007	-0.007	0.000	0.000	0.000	0.000
334	1	356	PRO	0	-0.038	-0.003	49.841	0.001	0.001	0.000	0.000	0.000	0.000
335	1	357	MET	0	-0.020	-0.003	45.099	-0.001	-0.001	0.000	0.000	0.000	0.000
336	1	358	LEU	0	0.026	0.020	45.811	0.001	0.001	0.000	0.000	0.000	0.000
337	1	359	PRO	0	-0.025	-0.007	45.253	0.001	0.001	0.000	0.000	0.000	0.000
338	1	360	LEU	0	-0.006	0.008	37.906	0.002	0.002	0.000	0.000	0.000	0.000
339	1	361	ILE	0	-0.051	-0.018	41.357	0.004	0.004	0.000	0.000	0.000	0.000
340	1	362	GLY	0	0.002	-0.022	37.968	0.005	0.005	0.000	0.000	0.000	0.000
341	1	363	ASP	-1	-0.823	-0.882	33.291	0.039	0.039	0.000	0.000	0.000	0.000
342	1	364	GLY	0	0.039	0.006	36.089	-0.002	-0.002	0.000	0.000	0.000	0.000
343	1	365	MET	0	-0.037	-0.018	30.067	-0.007	-0.007	0.000	0.000	0.000	0.000
344	1	366	ASN	0	-0.027	-0.037	30.115	-0.015	-0.015	0.000	0.000	0.000	0.000
345	1	367	ALA	0	0.016	0.011	33.448	0.002	0.002	0.000	0.000	0.000	0.000
346	1	368	HIS	0	0.001	0.021	29.843	-0.010	-0.010	0.000	0.000	0.000	0.000
347	1	369	SER	0	0.030	-0.001	34.264	0.005	0.005	0.000	0.000	0.000	0.000
348	1	370	ILE	0	0.004	0.003	37.508	0.003	0.003	0.000	0.000	0.000	0.000
349	1	371	HIS	0	0.040	0.016	40.162	-0.005	-0.005	0.000	0.000	0.000	0.000
350	1	372	LEU	0	-0.028	0.002	36.197	0.002	0.002	0.000	0.000	0.000	0.000
351	1	373	GLY	0	0.074	0.023	39.701	-0.003	-0.003	0.000	0.000	0.000	0.000
352	1	374	TRP	0	-0.039	-0.034	39.070	-0.002	-0.002	0.000	0.000	0.000	0.000
353	1	375	ASP	-1	-0.793	-0.880	43.781	0.027	0.027	0.000	0.000	0.000	0.000
354	1	376	TRP	0	0.035	-0.021	44.258	-0.003	-0.003	0.000	0.000	0.000	0.000
355	1	377	SER	0	-0.026	-0.032	48.796	-0.002	-0.002	0.000	0.000	0.000	0.000
356	1	378	ILE	0	-0.095	-0.034	50.303	-0.001	-0.001	0.000	0.000	0.000	0.000
357	1	379	ALA	0	-0.066	-0.028	52.708	-0.002	-0.002	0.000	0.000	0.000	0.000
358	1	380	ASN	0	-0.024	-0.008	52.724	-0.002	-0.002	0.000	0.000	0.000	0.000
359	1	381	THR	0	0.044	0.015	48.271	0.000	0.000	0.000	0.000	0.000	0.000
360	1	382	GLY	0	-0.030	0.017	49.036	-0.001	-0.001	0.000	0.000	0.000	0.000
361	1	383	ILE	0	-0.001	-0.020	46.533	0.002	0.002	0.000	0.000	0.000	0.000
362	1	384	VAL	0	-0.062	-0.024	44.793	0.001	0.001	0.000	0.000	0.000	0.000
363	1	385	ASN	0	0.035	0.024	39.276	-0.005	-0.005	0.000	0.000	0.000	0.000
364	1	386	TYR	0	-0.083	-0.044	39.565	0.001	0.001	0.000	0.000	0.000	0.000
365	1	387	PRO	0	0.039	0.024	36.467	-0.002	-0.002	0.000	0.000	0.000	0.000
366	1	388	VAL	0	0.011	-0.003	31.254	0.000	0.000	0.000	0.000	0.000	0.000
367	1	389	GLY	0	0.025	0.030	34.158	-0.007	-0.007	0.000	0.000	0.000	0.000
368	1	390	THR	0	0.007	0.005	36.170	0.003	0.003	0.000	0.000	0.000	0.000
369	1	391	VAL	0	-0.023	-0.017	38.596	0.002	0.002	0.000	0.000	0.000	0.000
370	1	392	GLY	0	0.106	0.052	41.701	-0.003	-0.003	0.000	0.000	0.000	0.000
371	1	393	ARG	1	0.771	0.852	42.805	-0.011	-0.011	0.000	0.000	0.000	0.000
372	1	394	LYS	1	0.954	0.945	46.570	0.004	0.004	0.000	0.000	0.000	0.000
373	1	395	GLU	-1	-0.846	-0.905	48.744	-0.001	-0.001	0.000	0.000	0.000	0.000
374	1	396	ASP	-1	-0.847	-0.889	48.488	0.010	0.010	0.000	0.000	0.000	0.000
375	1	397	LEU	0	0.006	0.023	46.970	0.000	0.000	0.000	0.000	0.000	0.000
376	1	398	ARG	1	0.847	0.893	49.868	-0.005	-0.005	0.000	0.000	0.000	0.000
377	1	399	VAL	0	0.021	0.038	52.413	0.000	0.000	0.000	0.000	0.000	0.000
378	1	400	GLY	0	-0.025	-0.018	52.142	0.001	0.001	0.000	0.000	0.000	0.000
379	1	401	ALA	0	0.005	-0.010	48.416	0.000	0.000	0.000	0.000	0.000	0.000
380	1	402	ILE	0	0.009	0.009	43.805	-0.003	-0.003	0.000	0.000	0.000	0.000
381	1	403	TRP	0	0.008	0.002	39.192	0.004	0.004	0.000	0.000	0.000	0.000
382	1	404	CYS	0	-0.041	0.014	38.441	-0.001	-0.001	0.000	0.000	0.000	0.000
383	1	405	ALA	0	0.043	0.024	36.497	0.001	0.001	0.000	0.000	0.000	0.000
384	1	406	THR	0	0.083	0.028	32.123	0.002	0.002	0.000	0.000	0.000	0.000
385	1	407	ALA	0	0.019	0.026	28.251	-0.009	-0.009	0.000	0.000	0.000	0.000
386	1	408	PHE	0	0.010	-0.003	23.759	-0.008	-0.008	0.000	0.000	0.000	0.000
387	1	409	SER	0	-0.084	-0.040	28.966	0.003	0.003	0.000	0.000	0.000	0.000
388	1	410	GLY	0	0.080	0.039	31.039	0.006	0.006	0.000	0.000	0.000	0.000
389	1	411	ALA	0	0.017	-0.018	31.711	-0.001	-0.001	0.000	0.000	0.000	0.000
390	1	412	PRO	0	-0.028	0.001	34.863	-0.005	-0.005	0.000	0.000	0.000	0.000
391	1	413	PHE	0	-0.021	-0.023	35.079	0.000	0.000	0.000	0.000	0.000	0.000
392	1	414	TYR	0	-0.024	-0.021	30.138	-0.004	-0.004	0.000	0.000	0.000	0.000
393	1	415	THR	0	-0.023	0.008	30.325	-0.009	-0.009	0.000	0.000	0.000	0.000
394	1	416	GLY	0	0.081	0.026	26.999	-0.006	-0.006	0.000	0.000	0.000	0.000
395	1	417	GLN	0	-0.057	0.011	24.224	-0.009	-0.009	0.000	0.000	0.000	0.000
396	1	418	TYR	0	-0.022	-0.030	26.529	0.019	0.019	0.000	0.000	0.000	0.000
397	1	419	GLY	0	0.026	0.020	30.206	-0.009	-0.009	0.000	0.000	0.000	0.000
398	1	420	HIS	0	-0.031	-0.018	33.114	-0.003	-0.003	0.000	0.000	0.000	0.000
399	1	421	THR	0	-0.045	-0.046	36.258	0.006	0.006	0.000	0.000	0.000	0.000
400	1	422	GLY	0	0.027	-0.002	39.926	-0.005	-0.005	0.000	0.000	0.000	0.000
401	1	423	ILE	0	-0.039	0.003	43.460	0.004	0.004	0.000	0.000	0.000	0.000
402	1	424	ILE	0	-0.011	0.007	46.804	-0.004	-0.004	0.000	0.000	0.000	0.000
403	1	425	GLU	-1	-0.758	-0.848	48.951	-0.024	-0.024	0.000	0.000	0.000	0.000
404	1	426	SER	0	-0.033	-0.029	51.585	0.001	0.001	0.000	0.000	0.000	0.000
405	1	427	TRP	0	0.006	-0.002	50.774	-0.001	-0.001	0.000	0.000	0.000	0.000
406	1	428	SER	0	-0.014	0.010	51.917	0.000	0.000	0.000	0.000	0.000	0.000
407	1	429	ASP	-1	-0.903	-0.966	51.785	-0.018	-0.018	0.000	0.000	0.000	0.000
408	1	430	THR	0	-0.005	0.001	50.134	-0.001	-0.001	0.000	0.000	0.000	0.000
409	1	431	THR	0	-0.026	-0.007	48.216	-0.002	-0.002	0.000	0.000	0.000	0.000
410	1	432	VAL	0	-0.008	-0.009	45.722	0.003	0.003	0.000	0.000	0.000	0.000
411	1	433	THR	0	-0.018	-0.004	47.527	-0.004	-0.004	0.000	0.000	0.000	0.000
412	1	434	VAL	0	-0.011	-0.004	44.071	0.004	0.004	0.000	0.000	0.000	0.000
413	1	435	LEU	0	0.009	0.010	47.014	-0.003	-0.003	0.000	0.000	0.000	0.000
414	1	436	GLU	-1	-0.714	-0.835	41.237	-0.035	-0.035	0.000	0.000	0.000	0.000
415	1	437	GLN	0	-0.018	-0.032	41.920	-0.002	-0.002	0.000	0.000	0.000	0.000
416	1	438	ASN	0	-0.018	-0.014	34.575	-0.008	-0.008	0.000	0.000	0.000	0.000
417	1	439	ILE	0	0.034	0.026	36.796	0.000	0.000	0.000	0.000	0.000	0.000
418	1	440	LEU	0	0.025	-0.015	32.887	0.000	0.000	0.000	0.000	0.000	0.000
419	1	441	GLY	0	0.002	0.024	35.753	-0.006	-0.006	0.000	0.000	0.000	0.000
420	1	442	SER	0	-0.068	0.002	37.974	0.003	0.003	0.000	0.000	0.000	0.000
421	1	443	PRO	0	-0.056	-0.027	41.188	-0.003	-0.003	0.000	0.000	0.000	0.000
422	1	444	VAL	0	0.013	-0.005	43.740	0.000	0.000	0.000	0.000	0.000	0.000
423	1	445	ILE	0	-0.016	-0.004	42.687	0.000	0.000	0.000	0.000	0.000	0.000
424	1	446	ARG	1	0.804	0.870	46.192	0.032	0.032	0.000	0.000	0.000	0.000
425	1	447	SER	0	-0.026	-0.022	43.476	-0.004	-0.004	0.000	0.000	0.000	0.000
426	1	448	THR	0	-0.043	-0.026	45.992	0.004	0.004	0.000	0.000	0.000	0.000
427	1	449	TYR	0	-0.010	-0.012	40.737	-0.005	-0.005	0.000	0.000	0.000	0.000
428	1	450	ASP	-1	-0.736	-0.848	43.255	-0.030	-0.030	0.000	0.000	0.000	0.000
429	1	451	LEU	0	-0.024	-0.008	43.989	0.001	0.001	0.000	0.000	0.000	0.000
430	1	452	ASN	0	-0.070	-0.053	43.674	0.005	0.005	0.000	0.000	0.000	0.000
431	1	453	THR	0	0.019	-0.021	38.340	0.002	0.002	0.000	0.000	0.000	0.000
432	1	454	PHE	0	-0.007	0.006	39.391	0.001	0.001	0.000	0.000	0.000	0.000
433	1	455	LEU	0	-0.027	-0.011	40.484	0.003	0.003	0.000	0.000	0.000	0.000
434	1	456	SER	0	-0.028	-0.018	37.206	0.005	0.005	0.000	0.000	0.000	0.000
435	1	457	THR	0	-0.006	0.009	35.133	0.000	0.000	0.000	0.000	0.000	0.000
436	1	458	LEU	0	-0.070	-0.034	36.623	0.001	0.001	0.000	0.000	0.000	0.000
437	1	459	THR	0	0.011	-0.014	34.755	0.001	0.001	0.000	0.000	0.000	0.000
438	1	460	GLY	0	0.037	0.025	38.105	0.006	0.006	0.000	0.000	0.000	0.000
439	1	461	LEU	0	-0.067	-0.028	41.712	-0.005	-0.005	0.000	0.000	0.000	0.000
440	1	462	ILE	0	-0.001	-0.005	43.263	0.004	0.004	0.000	0.000	0.000	0.000
441	1	463	THR	0	0.016	0.003	47.394	-0.003	-0.003	0.000	0.000	0.000	0.000
442	1	464	PHE	0	-0.046	-0.050	49.426	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(1:2:SER)