FMO DATABASE

FMODB ID: VKR61

Calculation Name: 3ILV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ILV

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-26

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	580
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12791338.252657
FMO2-HF: Nuclear repulsion	12560366.642536
FMO2-HF: Total energy	-230971.610121
FMO2-MP2: Total energy	-231646.281991

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:2:SER)

Summations of interaction energy for fragment #1(A: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.
-1.473	1.933	0.023	-1.608	-1.821	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.014

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	4	ILE	0	0.037	0.038	3.877	0.143	2.466	-0.020	-1.234	-1.069	0.004
4	A	5	ARG	1	0.762	0.845	6.421	0.502	0.502	0.000	0.000	0.000	0.000
5	A	6	ILE	0	0.005	0.006	9.974	0.239	0.239	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.047	-0.006	12.531	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	8	GLY	0	-0.011	0.005	16.302	0.008	0.008	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.007	0.000	19.938	0.003	0.003	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.004	0.017	23.470	0.005	0.005	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.010	-0.015	27.151	0.009	0.009	0.000	0.000	0.000	0.000
11	A	12	ASN	0	-0.060	-0.042	29.961	0.006	0.006	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.025	0.020	31.736	0.012	0.012	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.034	-0.038	35.231	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	15	PRO	0	-0.006	-0.008	38.594	0.000	0.000	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.014	-0.007	39.290	0.006	0.006	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.876	-0.918	38.997	-0.081	-0.081	0.000	0.000	0.000	0.000
17	A	18	TRP	0	0.038	-0.002	36.480	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.940	-0.955	36.098	-0.062	-0.062	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.024	-0.021	35.959	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.018	-0.015	33.795	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.060	0.021	31.671	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.874	0.925	30.828	0.078	0.078	0.000	0.000	0.000	0.000
23	A	24	ASN	0	-0.001	-0.004	30.367	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.023	-0.013	26.340	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.019	0.003	26.092	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.815	-0.879	26.202	-0.093	-0.093	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.011	-0.005	24.169	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.005	-0.012	21.472	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.891	-0.925	21.527	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.959	-0.985	21.769	-0.181	-0.181	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.019	-0.011	18.348	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.811	0.885	17.265	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.059	-0.029	17.665	0.050	0.050	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.062	-0.026	16.309	0.025	0.025	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.074	-0.038	12.751	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.029	-0.021	12.488	-0.062	-0.062	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.775	-0.874	8.279	-0.405	-0.405	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.041	-0.030	11.288	0.047	0.047	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.001	0.012	14.336	-0.071	-0.071	0.000	0.000	0.000	0.000
40	A	41	CYS	0	-0.022	-0.011	17.784	0.035	0.035	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.001	-0.001	20.382	0.010	0.010	0.000	0.000	0.000	0.000
42	A	43	PRO	0	0.001	0.000	24.099	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.699	-0.846	27.199	-0.191	-0.191	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.065	-0.028	29.599	0.008	0.008	0.000	0.000	0.000	0.000
45	A	46	CYS	0	-0.044	-0.004	28.044	0.014	0.014	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.046	0.038	29.376	0.008	0.008	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.020	-0.023	32.504	0.009	0.009	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.033	0.025	34.483	0.007	0.007	0.000	0.000	0.000	0.000
49	A	50	TYR	0	-0.016	-0.051	34.520	0.007	0.007	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.019	-0.022	36.394	0.006	0.006	0.000	0.000	0.000	0.000
51	A	52	CYS	0	-0.083	-0.025	38.460	0.008	0.008	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.784	-0.860	41.393	-0.092	-0.092	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.741	-0.832	43.213	-0.084	-0.084	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.000	0.012	43.100	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	PHE	0	-0.018	-0.008	37.600	0.002	0.002	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.065	-0.026	42.126	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.079	-0.042	44.479	0.006	0.006	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.849	-0.923	43.474	-0.067	-0.067	0.000	0.000	0.000	0.000
59	A	60	TRP	0	0.095	0.034	42.292	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.020	0.019	39.751	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.012	-0.003	38.055	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.815	-0.893	37.425	-0.068	-0.068	0.000	0.000	0.000	0.000
63	A	64	THR	0	0.018	-0.005	37.832	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.004	-0.004	34.871	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.028	-0.021	32.341	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.933	-0.964	33.017	-0.053	-0.053	0.000	0.000	0.000	0.000
67	A	68	TYR	0	0.045	0.015	33.323	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	CYS	0	-0.035	-0.017	28.281	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.007	-0.005	28.683	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.934	-0.957	29.534	-0.045	-0.045	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.005	-0.016	26.096	0.003	0.003	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.009	-0.005	25.165	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.008	0.000	24.793	0.005	0.005	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.004	-0.002	25.833	0.017	0.017	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.104	-0.030	21.199	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.016	-0.020	20.668	0.005	0.005	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.868	-0.935	15.557	0.126	0.126	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.023	0.036	15.530	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.017	-0.005	14.837	0.019	0.019	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.013	0.001	16.917	-0.049	-0.049	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.008	0.016	19.961	0.006	0.006	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.006	-0.004	22.331	0.007	0.007	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.019	0.014	26.102	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.037	-0.021	28.985	0.010	0.010	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.034	0.025	32.399	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	87	MET	0	-0.020	0.005	31.730	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.791	0.867	35.839	0.071	0.071	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.002	-0.003	34.946	0.005	0.005	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.027	-0.021	39.590	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.010	0.012	43.118	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.023	0.005	40.390	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	THR	0	0.022	0.014	38.929	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	TYR	0	-0.007	-0.013	34.928	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.010	-0.008	32.837	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	CYS	0	-0.042	-0.023	30.579	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.018	0.009	24.733	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	CYS	0	-0.029	0.002	26.161	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.002	-0.001	18.126	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.026	0.014	21.504	0.026	0.026	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.797	-0.901	14.990	-0.205	-0.205	0.000	0.000	0.000	0.000
101	A	102	ASN	0	-0.046	-0.025	15.399	0.029	0.029	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.036	0.037	19.476	0.029	0.029	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.055	-0.026	22.196	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.013	0.008	22.516	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.800	0.889	17.858	0.188	0.188	0.000	0.000	0.000	0.000
106	A	107	GLY	0	-0.015	-0.016	22.823	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	PHE	0	-0.002	-0.003	25.414	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	109	SER	0	0.016	0.012	25.611	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.009	-0.002	27.627	0.005	0.005	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.729	0.862	30.560	0.188	0.188	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.025	-0.029	28.912	0.011	0.011	0.000	0.000	0.000	0.000
112	A	113	PHE	0	-0.068	-0.032	32.715	0.015	0.015	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.011	0.008	34.599	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.010	0.020	36.111	0.004	0.004	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.019	-0.007	37.925	0.007	0.007	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.893	-0.943	41.334	-0.132	-0.132	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.014	-0.021	42.070	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.009	-0.015	40.285	0.006	0.006	0.000	0.000	0.000	0.000
119	A	120	HIS	1	0.784	0.887	35.961	0.168	0.168	0.000	0.000	0.000	0.000
120	A	121	TYR	0	-0.027	-0.030	41.225	0.005	0.005	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.693	-0.809	36.271	-0.162	-0.162	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.021	-0.034	40.492	0.004	0.004	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.734	0.844	42.665	0.090	0.090	0.000	0.000	0.000	0.000
124	A	125	TRP	0	-0.042	-0.044	40.593	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	PHE	0	-0.017	-0.002	37.500	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	THR	0	0.001	-0.002	39.219	0.004	0.004	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.030	-0.010	36.313	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	129	TRP	0	-0.019	-0.019	31.495	0.013	0.013	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.009	-0.002	33.904	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.985	0.997	26.716	0.251	0.251	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.079	-0.046	29.186	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	133	HIS	0	-0.044	0.002	30.589	0.017	0.017	0.000	0.000	0.000	0.000
133	A	134	THR	0	0.004	-0.011	27.811	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.032	-0.016	30.915	0.014	0.014	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.014	-0.012	31.054	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	137	PHE	0	-0.004	0.003	31.920	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.039	-0.027	32.861	0.002	0.002	0.000	0.000	0.000	0.000
138	A	139	TYR	0	0.035	0.021	33.247	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	ASN	0	0.003	-0.001	34.483	0.006	0.006	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.910	-0.955	36.200	-0.025	-0.025	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.053	-0.017	29.873	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.937	0.965	32.028	0.038	0.038	0.000	0.000	0.000	0.000
143	A	144	TYR	0	0.045	0.028	27.220	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.005	-0.002	25.057	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	PHE	0	0.011	0.001	28.043	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.058	0.019	28.996	0.008	0.008	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.832	-0.896	26.582	-0.257	-0.257	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.006	0.012	23.046	0.016	0.016	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.045	-0.020	19.684	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	151	TYR	0	-0.019	-0.024	18.376	0.041	0.041	0.000	0.000	0.000	0.000
151	A	152	ASN	0	-0.001	0.005	15.227	-0.103	-0.103	0.000	0.000	0.000	0.000
152	A	153	VAL	0	-0.018	-0.008	12.974	0.087	0.087	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.818	0.889	7.219	-0.269	-0.269	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.837	-0.891	5.873	-0.271	-0.271	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.057	-0.031	8.192	-0.402	-0.402	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.820	0.897	10.809	0.585	0.585	0.000	0.000	0.000	0.000
157	A	158	ILE	0	0.048	0.029	14.427	-0.044	-0.044	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.039	0.012	16.635	0.067	0.067	0.000	0.000	0.000	0.000
159	A	160	PHE	0	-0.030	-0.022	20.068	-0.038	-0.038	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.782	-0.848	22.879	-0.375	-0.375	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.006	0.000	25.338	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	163	CYS	0	-0.029	-0.009	27.732	0.018	0.018	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.807	-0.884	29.418	-0.212	-0.212	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.851	-0.916	28.566	-0.236	-0.236	0.000	0.000	0.000	0.000
165	A	176	HIS	0	0.005	-0.037	20.458	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	177	TYR	0	0.040	0.035	18.910	0.021	0.021	0.000	0.000	0.000	0.000
167	A	178	GLU	-1	-0.876	-0.921	20.700	-0.278	-0.278	0.000	0.000	0.000	0.000
168	A	179	LYS	1	0.805	0.894	21.761	0.284	0.284	0.000	0.000	0.000	0.000
169	A	180	GLY	0	0.022	0.012	17.868	0.012	0.012	0.000	0.000	0.000	0.000
170	A	181	ALA	0	-0.029	-0.007	16.161	-0.030	-0.030	0.000	0.000	0.000	0.000
171	A	182	THR	0	0.006	0.003	10.801	0.053	0.053	0.000	0.000	0.000	0.000
172	A	183	LEU	0	-0.007	0.001	12.622	-0.146	-0.146	0.000	0.000	0.000	0.000
173	A	184	VAL	0	-0.019	-0.005	14.625	0.102	0.102	0.000	0.000	0.000	0.000
174	A	185	LEU	0	0.013	0.006	16.771	-0.035	-0.035	0.000	0.000	0.000	0.000
175	A	186	ASN	0	0.006	-0.008	20.217	0.059	0.059	0.000	0.000	0.000	0.000
176	A	187	PRO	0	0.025	0.020	23.336	0.000	0.000	0.000	0.000	0.000	0.000
177	A	188	SER	0	-0.002	-0.025	25.478	0.018	0.018	0.000	0.000	0.000	0.000
178	A	189	ALA	0	0.022	0.031	28.790	0.004	0.004	0.000	0.000	0.000	0.000
179	A	190	SER	0	0.018	-0.003	31.261	0.019	0.019	0.000	0.000	0.000	0.000
180	A	191	HIS	0	-0.028	-0.011	32.974	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	192	PHE	0	0.025	0.001	35.810	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	193	ALA	0	-0.018	-0.014	36.932	0.010	0.010	0.000	0.000	0.000	0.000
183	A	194	PHE	0	-0.026	-0.012	37.482	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	195	GLY	0	0.005	0.002	36.184	0.001	0.001	0.000	0.000	0.000	0.000
185	A	196	LYS	1	0.809	0.906	33.766	0.185	0.185	0.000	0.000	0.000	0.000
186	A	197	SER	0	-0.034	-0.039	29.920	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	198	ALA	0	0.018	0.012	29.894	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	199	ILE	0	0.033	0.012	29.969	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	200	ARG	1	0.782	0.859	27.073	0.260	0.260	0.000	0.000	0.000	0.000
190	A	201	TYR	0	0.005	-0.004	24.410	-0.042	-0.042	0.000	0.000	0.000	0.000
191	A	202	ASP	-1	-0.899	-0.950	25.299	-0.343	-0.343	0.000	0.000	0.000	0.000
192	A	203	LEU	0	-0.054	-0.027	26.240	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	204	VAL	0	-0.006	0.005	21.319	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	205	ILE	0	-0.028	-0.001	21.198	-0.061	-0.061	0.000	0.000	0.000	0.000
195	A	206	GLY	0	0.083	0.043	21.579	-0.045	-0.045	0.000	0.000	0.000	0.000
196	A	207	GLY	0	-0.014	-0.009	22.628	0.002	0.002	0.000	0.000	0.000	0.000
197	A	208	SER	0	-0.045	-0.044	17.390	-0.040	-0.040	0.000	0.000	0.000	0.000
198	A	209	GLU	-1	-0.954	-0.978	18.229	-0.515	-0.515	0.000	0.000	0.000	0.000
199	A	210	ARG	1	0.789	0.886	20.370	0.389	0.389	0.000	0.000	0.000	0.000
200	A	211	PHE	0	-0.026	-0.025	19.107	0.046	0.046	0.000	0.000	0.000	0.000
201	A	212	ASP	-1	-0.852	-0.918	15.555	-0.953	-0.953	0.000	0.000	0.000	0.000
202	A	213	CYS	0	-0.050	-0.009	14.100	-0.104	-0.104	0.000	0.000	0.000	0.000
203	A	214	THR	0	0.024	-0.007	11.798	-0.059	-0.059	0.000	0.000	0.000	0.000
204	A	215	TYR	0	-0.036	-0.046	14.179	0.104	0.104	0.000	0.000	0.000	0.000
205	A	216	VAL	0	-0.005	0.000	16.057	-0.031	-0.031	0.000	0.000	0.000	0.000
206	A	217	TYR	0	0.009	0.003	18.809	0.056	0.056	0.000	0.000	0.000	0.000
207	A	218	ALA	0	0.035	0.007	22.527	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	219	ASN	0	-0.001	-0.012	24.500	0.023	0.023	0.000	0.000	0.000	0.000
209	A	220	LEU	0	0.010	0.012	28.331	0.001	0.001	0.000	0.000	0.000	0.000
210	A	221	LEU	0	-0.025	-0.022	30.552	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	222	GLY	0	0.067	0.032	32.670	0.010	0.010	0.000	0.000	0.000	0.000
212	A	223	ASN	0	-0.119	-0.068	36.345	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	224	GLU	-1	-0.758	-0.836	36.109	-0.138	-0.138	0.000	0.000	0.000	0.000
214	A	225	ALA	0	0.069	0.005	38.875	0.006	0.006	0.000	0.000	0.000	0.000
215	A	226	GLY	0	-0.006	0.016	42.385	0.005	0.005	0.000	0.000	0.000	0.000
216	A	227	ARG	1	0.869	0.907	44.338	0.092	0.092	0.000	0.000	0.000	0.000
217	A	228	MET	0	-0.021	-0.004	39.473	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	229	ILE	0	0.046	0.028	37.722	0.000	0.000	0.000	0.000	0.000	0.000
219	A	230	TYR	0	-0.045	-0.028	33.393	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	231	ASP	-1	-0.740	-0.869	31.926	-0.232	-0.232	0.000	0.000	0.000	0.000
221	A	232	GLY	0	0.039	0.019	29.848	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	233	GLU	-1	-0.792	-0.827	26.794	-0.310	-0.310	0.000	0.000	0.000	0.000
223	A	234	VAL	0	-0.015	-0.011	21.540	0.002	0.002	0.000	0.000	0.000	0.000
224	A	235	LEU	0	-0.047	-0.024	21.643	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	236	ILE	0	0.016	0.021	15.010	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	237	ALA	0	0.026	0.016	17.255	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	238	HIS	0	0.039	0.009	9.654	0.147	0.147	0.000	0.000	0.000	0.000
228	A	239	LYS	1	0.773	0.887	11.535	1.218	1.218	0.000	0.000	0.000	0.000
229	A	240	GLY	0	0.058	0.039	16.100	0.041	0.041	0.000	0.000	0.000	0.000
230	A	241	LYS	1	0.881	0.945	14.647	0.905	0.905	0.000	0.000	0.000	0.000
231	A	242	LEU	0	0.029	0.011	17.267	-0.066	-0.066	0.000	0.000	0.000	0.000
232	A	243	ILE	0	-0.104	-0.054	12.770	-0.031	-0.031	0.000	0.000	0.000	0.000
233	A	244	GLN	0	0.025	0.014	16.061	0.040	0.040	0.000	0.000	0.000	0.000
234	A	245	ARG	1	0.823	0.886	18.207	0.352	0.352	0.000	0.000	0.000	0.000
235	A	246	ASN	0	0.036	0.009	21.931	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	247	ASP	-1	-0.929	-0.952	24.427	-0.251	-0.251	0.000	0.000	0.000	0.000
237	A	248	ARG	1	0.755	0.848	27.945	0.222	0.222	0.000	0.000	0.000	0.000
238	A	249	LEU	0	-0.042	-0.022	30.600	0.013	0.013	0.000	0.000	0.000	0.000
239	A	250	SER	0	-0.040	-0.029	30.713	0.012	0.012	0.000	0.000	0.000	0.000
240	A	251	PHE	0	0.033	0.008	32.810	0.004	0.004	0.000	0.000	0.000	0.000
241	A	252	LYS	1	0.972	1.002	28.332	0.184	0.184	0.000	0.000	0.000	0.000
242	A	253	ASN	0	-0.028	-0.035	32.654	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	254	VAL	0	0.036	0.035	26.226	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	255	ASN	0	-0.049	-0.017	25.977	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	256	LEU	0	0.062	0.039	19.382	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	257	ILE	0	-0.043	-0.012	19.218	0.002	0.002	0.000	0.000	0.000	0.000
247	A	258	TYR	0	0.032	-0.011	13.491	0.012	0.012	0.000	0.000	0.000	0.000
248	A	259	ALA	0	-0.024	-0.014	12.570	0.044	0.044	0.000	0.000	0.000	0.000
249	A	260	ASP	-1	-0.805	-0.855	7.419	-1.078	-1.078	0.000	0.000	0.000	0.000
250	A	261	ILE	0	-0.028	-0.007	8.326	-0.284	-0.284	0.000	0.000	0.000	0.000
251	A	262	ALA	0	0.033	0.019	4.950	-1.040	-1.040	0.000	0.000	0.000	0.000
252	A	263	THR	0	-0.085	-0.049	3.061	1.205	2.288	0.043	-0.374	-0.752	0.000
253	A	278	LEU	0	0.028	-0.002	32.960	0.001	0.001	0.000	0.000	0.000	0.000
254	A	279	GLU	-1	-0.850	-0.897	35.777	-0.135	-0.135	0.000	0.000	0.000	0.000
255	A	280	LYS	1	0.899	0.938	39.476	0.131	0.131	0.000	0.000	0.000	0.000
256	A	281	GLU	-1	-0.814	-0.908	41.516	-0.121	-0.121	0.000	0.000	0.000	0.000
257	A	282	PHE	0	0.011	0.014	34.556	0.006	0.006	0.000	0.000	0.000	0.000
258	A	283	GLU	-1	-0.752	-0.869	35.757	-0.191	-0.191	0.000	0.000	0.000	0.000
259	A	284	PHE	0	0.031	0.007	38.558	0.001	0.001	0.000	0.000	0.000	0.000
260	A	285	TRP	0	-0.043	-0.004	36.870	0.002	0.002	0.000	0.000	0.000	0.000
261	A	286	GLU	-1	-0.839	-0.906	34.007	-0.187	-0.187	0.000	0.000	0.000	0.000
262	A	287	ALA	0	0.010	0.003	38.483	0.003	0.003	0.000	0.000	0.000	0.000
263	A	288	THR	0	-0.033	-0.048	39.624	0.006	0.006	0.000	0.000	0.000	0.000
264	A	289	SER	0	-0.007	-0.007	40.216	0.008	0.008	0.000	0.000	0.000	0.000
265	A	290	LEU	0	-0.013	-0.001	35.603	0.006	0.006	0.000	0.000	0.000	0.000
266	A	291	GLY	0	-0.001	-0.004	39.719	0.004	0.004	0.000	0.000	0.000	0.000
267	A	292	LEU	0	-0.016	-0.016	42.175	0.005	0.005	0.000	0.000	0.000	0.000
268	A	293	PHE	0	0.017	0.002	38.288	0.005	0.005	0.000	0.000	0.000	0.000
269	A	294	ASP	-1	-0.734	-0.840	38.288	-0.120	-0.120	0.000	0.000	0.000	0.000
270	A	295	TYR	0	-0.044	-0.025	41.753	0.003	0.003	0.000	0.000	0.000	0.000
271	A	296	MET	0	-0.018	0.010	45.080	0.004	0.004	0.000	0.000	0.000	0.000
272	A	297	ARG	1	0.871	0.933	37.869	0.109	0.109	0.000	0.000	0.000	0.000
273	A	298	LYS	1	0.776	0.889	38.071	0.120	0.120	0.000	0.000	0.000	0.000
274	A	299	SER	0	-0.052	-0.047	44.818	0.002	0.002	0.000	0.000	0.000	0.000
275	A	300	ARG	1	0.919	0.963	44.426	0.072	0.072	0.000	0.000	0.000	0.000
276	A	301	SER	0	-0.027	0.014	49.125	0.003	0.003	0.000	0.000	0.000	0.000
277	A	302	LYS	1	0.939	0.950	50.405	0.043	0.043	0.000	0.000	0.000	0.000
278	A	303	GLY	0	0.033	0.012	50.723	0.002	0.002	0.000	0.000	0.000	0.000
279	A	304	PHE	0	-0.037	-0.032	47.894	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	305	VAL	0	-0.014	-0.010	53.605	0.002	0.002	0.000	0.000	0.000	0.000
281	A	306	LEU	0	0.015	0.013	54.637	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	307	SER	0	-0.022	-0.008	58.004	0.002	0.002	0.000	0.000	0.000	0.000
283	A	308	LEU	0	-0.011	-0.002	57.279	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	309	SER	0	0.046	0.000	61.047	0.002	0.002	0.000	0.000	0.000	0.000
285	A	310	GLY	0	0.037	0.020	61.633	0.001	0.001	0.000	0.000	0.000	0.000
286	A	311	GLY	0	0.043	0.029	60.895	0.000	0.000	0.000	0.000	0.000	0.000
287	A	312	ALA	0	0.023	0.004	56.415	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	313	ASP	-1	-0.780	-0.879	55.160	-0.077	-0.077	0.000	0.000	0.000	0.000
289	A	314	SER	0	-0.016	-0.008	54.999	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	315	SER	0	0.033	-0.009	55.661	0.000	0.000	0.000	0.000	0.000	0.000
291	A	316	ALA	0	-0.001	-0.005	51.142	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	317	CYS	0	-0.004	-0.004	50.770	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	318	ALA	0	0.006	0.003	51.323	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	319	ILE	0	0.016	0.009	48.007	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	320	MET	0	-0.027	-0.005	46.771	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	321	VAL	0	0.021	0.014	46.389	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	322	ALA	0	0.014	0.007	47.553	0.000	0.000	0.000	0.000	0.000	0.000
298	A	323	GLU	-1	-0.754	-0.854	43.472	-0.100	-0.100	0.000	0.000	0.000	0.000
299	A	324	MET	0	-0.014	0.022	42.779	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	325	ILE	0	-0.015	-0.002	42.576	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	326	ARG	1	0.731	0.827	43.258	0.074	0.074	0.000	0.000	0.000	0.000
302	A	327	LYS	1	0.865	0.937	34.380	0.153	0.153	0.000	0.000	0.000	0.000
303	A	328	GLY	0	0.055	0.007	38.419	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	329	LEU	0	-0.029	-0.009	39.015	0.000	0.000	0.000	0.000	0.000	0.000
305	A	330	LYS	1	0.914	0.955	35.926	0.115	0.115	0.000	0.000	0.000	0.000
306	A	331	GLU	-1	-0.845	-0.893	32.904	-0.159	-0.159	0.000	0.000	0.000	0.000
307	A	332	LEU	0	-0.030	-0.012	34.165	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	333	GLY	0	0.038	0.034	36.381	0.006	0.006	0.000	0.000	0.000	0.000
309	A	334	LEU	0	-0.023	-0.023	38.971	0.000	0.000	0.000	0.000	0.000	0.000
310	A	335	THR	0	0.044	0.011	40.675	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	336	ALA	0	0.062	0.039	37.464	0.001	0.001	0.000	0.000	0.000	0.000
312	A	337	PHE	0	-0.001	0.012	39.505	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	338	LEU	0	0.006	0.001	41.207	0.000	0.000	0.000	0.000	0.000	0.000
314	A	339	GLN	0	-0.035	-0.017	40.792	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	340	LYS	1	0.819	0.907	36.126	0.118	0.118	0.000	0.000	0.000	0.000
316	A	341	SER	0	-0.041	-0.050	41.345	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	342	ASN	0	-0.111	-0.045	43.616	0.005	0.005	0.000	0.000	0.000	0.000
318	A	343	MET	0	-0.001	0.011	46.499	0.004	0.004	0.000	0.000	0.000	0.000
319	A	344	GLU	-1	-0.856	-0.917	45.127	-0.047	-0.047	0.000	0.000	0.000	0.000
320	A	345	THR	0	0.009	-0.003	48.300	0.001	0.001	0.000	0.000	0.000	0.000
321	A	346	LEU	0	-0.067	-0.022	51.602	0.002	0.002	0.000	0.000	0.000	0.000
322	A	347	PHE	0	-0.070	-0.040	49.589	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	348	ASP	-1	-0.911	-0.953	52.548	-0.030	-0.030	0.000	0.000	0.000	0.000
324	A	349	LEU	0	-0.028	-0.040	46.328	0.000	0.000	0.000	0.000	0.000	0.000
325	A	350	PRO	0	0.020	0.012	50.003	0.002	0.002	0.000	0.000	0.000	0.000
326	A	351	ALA	0	0.003	0.017	48.148	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	352	LEU	0	-0.052	-0.024	42.963	0.002	0.002	0.000	0.000	0.000	0.000
328	A	353	GLN	0	-0.009	0.006	45.069	0.002	0.002	0.000	0.000	0.000	0.000
329	A	354	HIS	0	0.010	0.020	47.720	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	355	LEU	0	-0.040	-0.007	47.544	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	356	PRO	0	0.027	0.012	46.732	0.002	0.002	0.000	0.000	0.000	0.000
332	A	357	PHE	0	0.061	0.016	41.197	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	358	GLU	-1	-0.724	-0.842	45.827	-0.068	-0.068	0.000	0.000	0.000	0.000
334	A	359	GLU	-1	-0.836	-0.895	48.398	-0.043	-0.043	0.000	0.000	0.000	0.000
335	A	360	GLN	0	0.034	0.015	44.355	0.006	0.006	0.000	0.000	0.000	0.000
336	A	361	ALA	0	0.047	0.024	46.552	0.000	0.000	0.000	0.000	0.000	0.000
337	A	362	LYS	1	0.802	0.905	48.244	0.059	0.059	0.000	0.000	0.000	0.000
338	A	363	LYS	1	0.806	0.887	51.768	0.046	0.046	0.000	0.000	0.000	0.000
339	A	364	ILE	0	0.024	0.013	46.273	0.001	0.001	0.000	0.000	0.000	0.000
340	A	365	THR	0	-0.015	-0.030	50.116	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	366	ALA	0	0.013	0.017	51.755	0.000	0.000	0.000	0.000	0.000	0.000
342	A	367	VAL	0	-0.035	0.011	52.627	0.001	0.001	0.000	0.000	0.000	0.000
343	A	368	PHE	0	0.037	-0.011	46.014	0.000	0.000	0.000	0.000	0.000	0.000
344	A	369	LEU	0	-0.019	0.003	51.788	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	370	THR	0	0.001	0.013	54.083	0.003	0.003	0.000	0.000	0.000	0.000
346	A	371	THR	0	-0.023	-0.035	57.181	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	372	ALA	0	0.025	0.009	59.793	0.002	0.002	0.000	0.000	0.000	0.000
348	A	373	TYR	0	-0.007	0.022	63.362	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	374	GLN	0	0.013	-0.015	65.025	0.003	0.003	0.000	0.000	0.000	0.000
350	A	375	SER	0	0.061	0.018	68.463	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	376	THR	0	-0.018	-0.012	71.547	0.000	0.000	0.000	0.000	0.000	0.000
352	A	377	ARG	1	0.835	0.874	74.722	0.033	0.033	0.000	0.000	0.000	0.000
353	A	378	ASN	0	-0.050	-0.026	74.618	0.001	0.001	0.000	0.000	0.000	0.000
354	A	379	SER	0	-0.023	-0.010	70.665	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	380	GLY	0	0.038	0.017	71.728	0.001	0.001	0.000	0.000	0.000	0.000
356	A	381	ASP	-1	-0.934	-0.951	70.433	-0.040	-0.040	0.000	0.000	0.000	0.000
357	A	382	GLU	-1	-0.776	-0.873	68.008	-0.048	-0.048	0.000	0.000	0.000	0.000
358	A	383	THR	0	-0.048	-0.043	65.195	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	384	TYR	0	-0.024	-0.002	64.868	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	385	THR	0	0.008	-0.013	65.212	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	386	SER	0	-0.048	0.002	61.595	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	387	ALA	0	0.004	-0.005	60.885	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	388	LYS	1	0.801	0.887	60.576	0.042	0.042	0.000	0.000	0.000	0.000
364	A	389	THR	0	-0.004	-0.018	59.079	0.000	0.000	0.000	0.000	0.000	0.000
365	A	390	LEU	0	-0.013	0.008	54.276	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	391	ALA	0	0.030	0.023	56.159	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	392	GLU	-1	-0.801	-0.886	56.778	-0.046	-0.046	0.000	0.000	0.000	0.000
368	A	393	SER	0	-0.070	-0.044	54.833	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	394	ILE	0	0.012	0.011	51.540	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	395	GLY	0	-0.015	-0.009	52.499	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	396	ALA	0	0.009	0.012	55.131	0.000	0.000	0.000	0.000	0.000	0.000
372	A	397	THR	0	-0.037	-0.035	56.028	0.003	0.003	0.000	0.000	0.000	0.000
373	A	398	PHE	0	-0.034	0.000	59.122	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	399	TYR	0	0.014	0.008	61.709	0.002	0.002	0.000	0.000	0.000	0.000
375	A	400	ASN	0	0.018	-0.015	64.962	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	401	TRP	0	-0.037	-0.008	64.797	0.001	0.001	0.000	0.000	0.000	0.000
377	A	402	SER	0	-0.004	0.002	70.715	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	403	VAL	0	0.014	0.009	70.577	0.000	0.000	0.000	0.000	0.000	0.000
379	A	404	ASP	-1	-0.786	-0.880	73.709	-0.035	-0.035	0.000	0.000	0.000	0.000
380	A	405	GLU	-1	-0.928	-0.949	76.959	-0.030	-0.030	0.000	0.000	0.000	0.000
381	A	406	GLU	-1	-0.835	-0.929	74.216	-0.036	-0.036	0.000	0.000	0.000	0.000
382	A	407	ILE	0	-0.039	-0.013	72.649	0.000	0.000	0.000	0.000	0.000	0.000
383	A	408	GLU	-1	-0.802	-0.890	76.926	-0.033	-0.033	0.000	0.000	0.000	0.000
384	A	409	GLN	0	0.008	0.026	80.583	0.001	0.001	0.000	0.000	0.000	0.000
385	A	410	TYR	0	-0.032	-0.013	74.782	0.000	0.000	0.000	0.000	0.000	0.000
386	A	411	LYS	1	0.769	0.873	79.627	0.033	0.033	0.000	0.000	0.000	0.000
387	A	412	ALA	0	0.065	0.029	81.098	0.000	0.000	0.000	0.000	0.000	0.000
388	A	413	THR	0	-0.066	-0.052	82.135	0.001	0.001	0.000	0.000	0.000	0.000
389	A	414	ILE	0	-0.023	-0.014	79.452	0.000	0.000	0.000	0.000	0.000	0.000
390	A	415	GLU	-1	-0.781	-0.897	83.024	-0.032	-0.032	0.000	0.000	0.000	0.000
391	A	416	ASN	0	-0.056	-0.021	85.865	0.001	0.001	0.000	0.000	0.000	0.000
392	A	417	VAL	0	-0.007	-0.004	84.161	0.000	0.000	0.000	0.000	0.000	0.000
393	A	418	ILE	0	-0.098	-0.042	83.786	0.000	0.000	0.000	0.000	0.000	0.000
394	A	419	GLU	-1	-0.971	-0.977	87.099	-0.026	-0.026	0.000	0.000	0.000	0.000
395	A	420	ARG	1	0.755	0.840	83.529	0.034	0.034	0.000	0.000	0.000	0.000
396	A	421	PRO	0	0.007	0.006	87.161	0.000	0.000	0.000	0.000	0.000	0.000
397	A	422	LEU	0	-0.039	-0.011	80.564	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	423	THR	0	-0.047	-0.038	83.376	0.000	0.000	0.000	0.000	0.000	0.000
399	A	424	TRP	0	0.044	-0.004	76.479	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	425	GLU	-1	-0.814	-0.878	80.753	-0.037	-0.037	0.000	0.000	0.000	0.000
401	A	426	LYS	1	0.795	0.860	80.741	0.038	0.038	0.000	0.000	0.000	0.000
402	A	427	ASP	-1	-0.730	-0.805	79.618	-0.036	-0.036	0.000	0.000	0.000	0.000
403	A	428	ASP	-1	-0.855	-0.923	75.406	-0.045	-0.045	0.000	0.000	0.000	0.000
404	A	429	ILE	0	0.036	0.023	72.043	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	430	THR	0	0.002	-0.004	73.513	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	431	LEU	0	-0.003	0.004	75.267	0.000	0.000	0.000	0.000	0.000	0.000
407	A	432	GLN	0	-0.058	-0.037	71.149	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	433	ASN	0	-0.015	-0.016	70.388	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	434	ILE	0	0.009	0.009	71.032	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	435	GLN	0	0.069	0.044	71.253	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	436	ALA	0	-0.003	0.018	66.829	0.000	0.000	0.000	0.000	0.000	0.000
412	A	437	ARG	1	0.827	0.884	67.949	0.047	0.047	0.000	0.000	0.000	0.000
413	A	438	GLY	0	0.004	0.005	69.506	0.000	0.000	0.000	0.000	0.000	0.000
414	A	439	ARG	1	0.800	0.885	66.700	0.046	0.046	0.000	0.000	0.000	0.000
415	A	440	ALA	0	0.022	0.022	65.340	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	441	PRO	0	0.007	-0.005	65.663	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	442	ILE	0	0.047	0.030	67.223	0.000	0.000	0.000	0.000	0.000	0.000
418	A	443	ILE	0	0.020	0.017	61.754	0.000	0.000	0.000	0.000	0.000	0.000
419	A	444	TRP	0	0.060	0.039	58.098	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	445	MET	0	-0.018	0.009	63.194	0.000	0.000	0.000	0.000	0.000	0.000
421	A	446	LEU	0	0.004	-0.002	61.881	0.000	0.000	0.000	0.000	0.000	0.000
422	A	447	THR	0	-0.009	-0.027	57.974	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	448	ASN	0	-0.055	-0.038	59.508	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	449	VAL	0	-0.046	-0.021	61.351	0.001	0.001	0.000	0.000	0.000	0.000
425	A	450	LYS	1	0.885	0.935	57.875	0.046	0.046	0.000	0.000	0.000	0.000
426	A	451	GLN	0	0.001	0.017	56.990	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	452	ALA	0	0.013	0.025	54.549	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	453	LEU	0	-0.014	-0.009	50.402	0.001	0.001	0.000	0.000	0.000	0.000
429	A	454	LEU	0	-0.009	0.005	54.411	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	455	ILE	0	-0.026	-0.015	52.335	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	456	THR	0	-0.009	-0.007	55.529	0.001	0.001	0.000	0.000	0.000	0.000
432	A	457	THR	0	0.009	-0.040	55.257	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	458	SER	0	-0.031	0.001	55.982	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	459	ASN	0	-0.009	-0.022	53.866	-0.004	-0.004	0.000	0.000	0.000	0.000
435	A	460	ARG	1	0.751	0.835	48.442	0.106	0.106	0.000	0.000	0.000	0.000
436	A	461	SER	0	0.008	-0.004	53.738	0.001	0.001	0.000	0.000	0.000	0.000
437	A	462	GLU	-1	-0.868	-0.940	56.548	-0.067	-0.067	0.000	0.000	0.000	0.000
438	A	463	GLY	0	0.018	0.013	56.642	0.003	0.003	0.000	0.000	0.000	0.000
439	A	464	ASH	0	-0.066	-0.070	54.747	0.001	0.001	0.000	0.000	0.000	0.000
440	A	465	VAL	0	-0.016	-0.023	58.178	0.001	0.001	0.000	0.000	0.000	0.000
441	A	466	GLY	0	0.011	0.013	60.940	0.003	0.003	0.000	0.000	0.000	0.000
442	A	467	TYR	0	-0.006	-0.007	62.048	0.003	0.003	0.000	0.000	0.000	0.000
443	A	468	ALA	0	0.043	0.037	60.692	0.002	0.002	0.000	0.000	0.000	0.000
444	A	469	THR	0	-0.030	-0.021	62.844	0.001	0.001	0.000	0.000	0.000	0.000
445	A	470	MET	0	-0.034	0.000	60.717	0.000	0.000	0.000	0.000	0.000	0.000
446	A	471	ASP	-1	-0.776	-0.856	63.846	-0.050	-0.050	0.000	0.000	0.000	0.000
447	A	472	GLY	0	0.029	0.010	64.897	0.002	0.002	0.000	0.000	0.000	0.000
448	A	473	ASP	-1	-0.800	-0.883	62.237	-0.059	-0.059	0.000	0.000	0.000	0.000
449	A	474	THR	0	0.025	0.023	59.802	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	475	ALA	0	-0.086	-0.029	59.531	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	476	GLY	0	0.039	0.003	57.312	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	477	GLY	0	0.002	-0.001	54.786	0.001	0.001	0.000	0.000	0.000	0.000
453	A	478	ILE	0	-0.044	-0.011	48.089	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	479	ALA	0	0.058	0.027	51.544	0.003	0.003	0.000	0.000	0.000	0.000
455	A	480	PRO	0	-0.021	-0.010	48.722	-0.004	-0.004	0.000	0.000	0.000	0.000
456	A	481	ILE	0	0.040	0.007	48.388	-0.005	-0.005	0.000	0.000	0.000	0.000
457	A	482	ALA	0	0.003	0.011	50.558	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	483	GLY	0	0.017	0.017	47.740	0.000	0.000	0.000	0.000	0.000	0.000
459	A	484	VAL	0	-0.052	-0.036	46.761	-0.005	-0.005	0.000	0.000	0.000	0.000
460	A	485	ASP	-1	-0.810	-0.892	49.532	-0.097	-0.097	0.000	0.000	0.000	0.000
461	A	486	LYS	1	0.890	0.917	52.242	0.077	0.077	0.000	0.000	0.000	0.000
462	A	487	ASP	-1	-0.864	-0.915	53.283	-0.081	-0.081	0.000	0.000	0.000	0.000
463	A	488	PHE	0	0.034	0.015	44.866	0.000	0.000	0.000	0.000	0.000	0.000
464	A	489	ILE	0	0.022	0.018	49.861	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	490	ARG	1	0.906	0.946	51.635	0.089	0.089	0.000	0.000	0.000	0.000
466	A	491	SER	0	-0.095	-0.063	47.919	0.003	0.003	0.000	0.000	0.000	0.000
467	A	492	TRP	0	-0.006	-0.003	44.169	0.002	0.002	0.000	0.000	0.000	0.000
468	A	493	LEU	0	0.005	0.010	48.428	0.000	0.000	0.000	0.000	0.000	0.000
469	A	494	ARG	1	0.927	0.962	50.963	0.081	0.081	0.000	0.000	0.000	0.000
470	A	495	TRP	0	-0.024	-0.027	40.816	0.003	0.003	0.000	0.000	0.000	0.000
471	A	496	ALA	0	0.009	0.000	46.569	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	497	GLU	-1	-0.828	-0.896	47.672	-0.074	-0.074	0.000	0.000	0.000	0.000
473	A	498	LYS	1	0.842	0.906	47.292	0.081	0.081	0.000	0.000	0.000	0.000
474	A	499	ASN	0	0.014	0.010	42.040	0.005	0.005	0.000	0.000	0.000	0.000
475	A	500	ARG	1	0.744	0.860	41.763	0.103	0.103	0.000	0.000	0.000	0.000
476	A	501	ASN	0	0.006	0.019	45.361	0.005	0.005	0.000	0.000	0.000	0.000
477	A	502	GLN	0	0.015	0.016	47.191	0.008	0.008	0.000	0.000	0.000	0.000
478	A	503	HIS	0	-0.017	-0.039	50.067	0.002	0.002	0.000	0.000	0.000	0.000
479	A	504	GLY	0	0.013	0.018	53.644	0.003	0.003	0.000	0.000	0.000	0.000
480	A	505	LEU	0	-0.037	-0.027	51.531	0.002	0.002	0.000	0.000	0.000	0.000
481	A	506	HIS	0	-0.100	-0.039	55.551	0.002	0.002	0.000	0.000	0.000	0.000
482	A	507	ILE	0	0.037	0.020	57.342	0.001	0.001	0.000	0.000	0.000	0.000
483	A	508	VAL	0	-0.024	0.014	57.175	0.001	0.001	0.000	0.000	0.000	0.000
484	A	509	ASN	0	-0.088	-0.048	57.214	-0.006	-0.006	0.000	0.000	0.000	0.000
485	A	529	ASP	-1	-0.793	-0.882	66.066	-0.059	-0.059	0.000	0.000	0.000	0.000
486	A	530	LEU	0	0.017	-0.004	60.341	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	531	MET	0	-0.070	-0.031	61.518	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	532	PRO	0	0.031	0.025	61.634	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	533	TYR	0	0.006	-0.013	60.224	0.000	0.000	0.000	0.000	0.000	0.000
490	A	534	ASP	-1	-0.791	-0.888	54.987	-0.087	-0.087	0.000	0.000	0.000	0.000
491	A	535	VAL	0	0.001	0.004	56.876	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	536	LEU	0	-0.020	-0.002	57.849	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	537	ALA	0	0.055	0.033	53.103	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	538	ARG	1	0.751	0.859	53.752	0.081	0.081	0.000	0.000	0.000	0.000
495	A	539	ILE	0	-0.015	-0.013	55.140	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	540	GLU	-1	-0.775	-0.834	53.078	-0.094	-0.094	0.000	0.000	0.000	0.000
497	A	541	ARG	1	0.844	0.905	46.198	0.117	0.117	0.000	0.000	0.000	0.000
498	A	542	LYS	1	0.846	0.934	51.522	0.094	0.094	0.000	0.000	0.000	0.000
499	A	543	ALA	0	-0.001	0.000	53.888	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	544	ILE	0	-0.073	-0.026	50.811	0.000	0.000	0.000	0.000	0.000	0.000
501	A	545	LYS	1	0.803	0.877	43.157	0.134	0.134	0.000	0.000	0.000	0.000
502	A	546	GLU	-1	-0.868	-0.949	48.712	-0.107	-0.107	0.000	0.000	0.000	0.000
503	A	547	ARG	1	0.879	0.958	46.495	0.112	0.112	0.000	0.000	0.000	0.000
504	A	548	LEU	0	0.011	0.021	52.752	0.003	0.003	0.000	0.000	0.000	0.000
505	A	549	SER	0	0.053	0.010	55.638	0.002	0.002	0.000	0.000	0.000	0.000
506	A	550	PRO	0	0.044	0.010	59.226	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	551	VAL	0	0.051	0.015	61.906	0.000	0.000	0.000	0.000	0.000	0.000
508	A	552	GLN	0	0.011	0.027	56.579	0.000	0.000	0.000	0.000	0.000	0.000
509	A	553	VAL	0	0.021	0.014	57.085	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	554	TYR	0	-0.049	-0.048	58.907	0.000	0.000	0.000	0.000	0.000	0.000
511	A	555	THR	0	-0.037	-0.036	60.252	0.001	0.001	0.000	0.000	0.000	0.000
512	A	556	ALA	0	0.025	0.018	56.037	0.000	0.000	0.000	0.000	0.000	0.000
513	A	557	LEU	0	0.011	0.008	57.995	0.000	0.000	0.000	0.000	0.000	0.000
514	A	558	LEU	0	-0.071	-0.036	59.672	0.002	0.002	0.000	0.000	0.000	0.000
515	A	559	THR	0	-0.082	-0.043	57.854	0.001	0.001	0.000	0.000	0.000	0.000
516	A	560	GLU	-1	-0.830	-0.901	54.464	-0.092	-0.092	0.000	0.000	0.000	0.000
517	A	561	GLY	0	0.006	0.035	57.781	0.000	0.000	0.000	0.000	0.000	0.000
518	A	562	PRO	0	-0.007	-0.026	59.843	-0.002	-0.002	0.000	0.000	0.000	0.000
519	A	563	TYR	0	-0.014	-0.008	62.012	0.001	0.001	0.000	0.000	0.000	0.000
520	A	564	THR	0	0.035	0.009	65.364	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	565	LYS	1	0.964	0.971	67.352	0.060	0.060	0.000	0.000	0.000	0.000
522	A	566	ASN	0	0.046	0.015	68.842	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	567	GLU	-1	-0.838	-0.895	67.536	-0.058	-0.058	0.000	0.000	0.000	0.000
524	A	568	PHE	0	0.060	0.022	61.338	0.000	0.000	0.000	0.000	0.000	0.000
525	A	569	LYS	1	0.806	0.902	65.516	0.054	0.054	0.000	0.000	0.000	0.000
526	A	570	TYR	0	0.000	0.002	67.873	0.000	0.000	0.000	0.000	0.000	0.000
527	A	571	TRP	0	0.047	0.003	64.014	0.000	0.000	0.000	0.000	0.000	0.000
528	A	572	VAL	0	0.022	0.017	61.906	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	573	LYS	1	0.835	0.897	64.111	0.054	0.054	0.000	0.000	0.000	0.000
530	A	574	LYS	1	0.741	0.866	65.425	0.060	0.060	0.000	0.000	0.000	0.000
531	A	575	PHE	0	0.028	0.014	56.988	0.001	0.001	0.000	0.000	0.000	0.000
532	A	576	PHE	0	0.055	0.024	58.853	0.000	0.000	0.000	0.000	0.000	0.000
533	A	577	ARG	1	0.980	1.005	63.082	0.054	0.054	0.000	0.000	0.000	0.000
534	A	578	LEU	0	0.011	0.002	64.669	0.001	0.001	0.000	0.000	0.000	0.000
535	A	579	TRP	0	0.043	0.041	54.794	0.000	0.000	0.000	0.000	0.000	0.000
536	A	580	SER	0	-0.084	-0.048	61.879	0.001	0.001	0.000	0.000	0.000	0.000
537	A	581	ILE	0	-0.024	-0.015	63.733	0.001	0.001	0.000	0.000	0.000	0.000
538	A	582	ASN	0	-0.004	-0.015	62.741	0.003	0.003	0.000	0.000	0.000	0.000
539	A	583	GLN	0	0.053	0.036	56.252	-0.002	-0.002	0.000	0.000	0.000	0.000
540	A	584	TRP	0	0.005	-0.019	59.715	-0.002	-0.002	0.000	0.000	0.000	0.000
541	A	585	LYS	1	0.843	0.919	61.185	0.058	0.058	0.000	0.000	0.000	0.000
542	A	586	ARG	1	0.776	0.882	55.779	0.073	0.073	0.000	0.000	0.000	0.000
543	A	587	GLU	-1	-0.898	-0.954	55.958	-0.075	-0.075	0.000	0.000	0.000	0.000
544	A	588	ARG	1	0.762	0.837	57.557	0.057	0.057	0.000	0.000	0.000	0.000
545	A	589	LEU	0	-0.025	0.006	55.165	0.002	0.002	0.000	0.000	0.000	0.000
546	A	590	ALA	0	0.025	0.022	54.549	-0.001	-0.001	0.000	0.000	0.000	0.000
547	A	591	PRO	0	-0.028	-0.014	49.281	-0.003	-0.003	0.000	0.000	0.000	0.000
548	A	592	SER	0	0.036	0.021	49.269	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	593	PHE	0	-0.003	-0.009	44.341	-0.003	-0.003	0.000	0.000	0.000	0.000
550	A	594	HIS	0	0.001	0.006	41.342	0.007	0.007	0.000	0.000	0.000	0.000
551	A	595	MET	0	-0.030	-0.012	42.357	-0.005	-0.005	0.000	0.000	0.000	0.000
552	A	596	ASP	-1	-0.706	-0.848	42.113	-0.133	-0.133	0.000	0.000	0.000	0.000
553	A	597	ASP	-1	-0.798	-0.855	42.038	-0.135	-0.135	0.000	0.000	0.000	0.000
554	A	598	PHE	0	-0.039	-0.014	43.045	0.000	0.000	0.000	0.000	0.000	0.000
555	A	599	ASN	0	0.015	-0.011	45.550	0.004	0.004	0.000	0.000	0.000	0.000
556	A	600	ILE	0	0.039	0.009	48.228	0.000	0.000	0.000	0.000	0.000	0.000
557	A	601	ASP	-1	-0.777	-0.865	49.667	-0.084	-0.084	0.000	0.000	0.000	0.000
558	A	602	PRO	0	0.015	0.024	50.559	-0.004	-0.004	0.000	0.000	0.000	0.000
559	A	603	ARG	1	0.759	0.842	46.390	0.092	0.092	0.000	0.000	0.000	0.000
560	A	604	SER	0	-0.015	-0.017	45.261	-0.005	-0.005	0.000	0.000	0.000	0.000
561	A	605	TRP	0	-0.011	0.028	43.525	0.002	0.002	0.000	0.000	0.000	0.000
562	A	606	TYR	0	-0.036	-0.016	47.356	0.001	0.001	0.000	0.000	0.000	0.000
563	A	607	ARG	1	0.932	0.974	50.577	0.087	0.087	0.000	0.000	0.000	0.000
564	A	608	PHE	0	0.024	0.006	53.113	0.000	0.000	0.000	0.000	0.000	0.000
565	A	609	PRO	0	-0.025	-0.003	56.625	0.001	0.001	0.000	0.000	0.000	0.000
566	A	610	ILE	0	0.027	-0.005	59.939	0.001	0.001	0.000	0.000	0.000	0.000
567	A	611	LEU	0	-0.007	0.015	62.075	0.001	0.001	0.000	0.000	0.000	0.000
568	A	612	SER	0	0.023	0.000	62.933	-0.001	-0.001	0.000	0.000	0.000	0.000
569	A	613	SER	0	0.032	0.004	64.991	0.001	0.001	0.000	0.000	0.000	0.000
570	A	614	GLY	0	0.032	0.019	66.337	0.001	0.001	0.000	0.000	0.000	0.000
571	A	615	PHE	0	-0.037	-0.016	60.002	0.000	0.000	0.000	0.000	0.000	0.000
572	A	616	ALA	0	0.019	0.014	65.676	0.000	0.000	0.000	0.000	0.000	0.000
573	A	617	LYS	1	0.812	0.899	66.272	0.061	0.061	0.000	0.000	0.000	0.000
574	A	618	GLU	-1	-0.824	-0.932	63.253	-0.061	-0.061	0.000	0.000	0.000	0.000
575	A	619	LEU	0	-0.025	-0.018	64.982	-0.001	-0.001	0.000	0.000	0.000	0.000
576	A	620	ASN	0	-0.008	-0.010	67.968	0.001	0.001	0.000	0.000	0.000	0.000
577	A	621	ASP	-1	-0.780	-0.868	66.310	-0.059	-0.059	0.000	0.000	0.000	0.000
578	A	622	LEU	0	-0.068	-0.024	64.956	-0.001	-0.001	0.000	0.000	0.000	0.000
579	A	623	ASP	-1	-0.890	-0.916	68.699	-0.052	-0.052	0.000	0.000	0.000	0.000
580	A	624	GLN	0	-0.012	0.010	70.344	0.001	0.001	0.000	0.000	0.000	0.000

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