FMO DATABASE

FMODB ID: 6Y87Z

Calculation Name: 3C98-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C98

Chain ID: A

ChEMBL ID:

UniProt ID: P32851

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	556
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12028981.620829
FMO2-HF: Nuclear repulsion	11804382.554971
FMO2-HF: Total energy	-224599.065858
FMO2-MP2: Total energy	-225247.888496

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:4:ILE)

Summations of interaction energy for fragment #1(A:4:ILE)

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.
-29.103	-24.144	10.636	-6.026	-9.571	0.009

Interaction energy analysis for fragmet #1(A:4:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.022

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	6	LEU	0	0.031	0.011	3.217	-2.940	-0.501	0.073	-1.206	-1.307	0.001
4	A	7	LYS	1	0.863	0.934	5.717	0.886	0.886	0.000	0.000	0.000	0.000
5	A	8	ALA	0	-0.004	0.009	2.145	0.662	-0.688	4.270	-1.121	-1.799	-0.002
6	A	9	VAL	0	0.006	0.006	2.181	-1.466	-0.491	1.596	-0.613	-1.958	-0.004
7	A	10	VAL	0	0.010	-0.007	3.923	0.518	0.698	0.005	-0.034	-0.152	0.000
8	A	11	GLY	0	0.029	0.006	6.848	0.313	0.313	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.974	-0.991	3.049	-5.715	-4.069	0.162	-0.858	-0.950	-0.008
10	A	13	LYS	1	0.933	0.981	6.537	1.244	1.244	0.000	0.000	0.000	0.000
11	A	14	ILE	0	0.033	0.026	8.372	0.263	0.263	0.000	0.000	0.000	0.000
12	A	15	MET	0	-0.006	-0.008	9.984	0.205	0.205	0.000	0.000	0.000	0.000
13	A	16	HIS	0	-0.120	-0.073	9.952	0.199	0.199	0.000	0.000	0.000	0.000
14	A	17	ASP	-1	-0.846	-0.921	11.569	-0.636	-0.636	0.000	0.000	0.000	0.000
15	A	18	VAL	0	-0.054	-0.026	13.431	0.090	0.090	0.000	0.000	0.000	0.000
16	A	19	ILE	0	-0.025	-0.012	14.924	0.065	0.065	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.930	0.957	11.597	0.725	0.725	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.953	1.002	16.380	0.402	0.402	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.009	-0.002	17.922	0.047	0.047	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.834	0.929	18.623	0.375	0.375	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.959	0.964	21.707	0.210	0.210	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.973	0.969	25.014	0.160	0.160	0.000	0.000	0.000	0.000
23	A	26	GLY	0	-0.009	0.002	26.840	0.008	0.008	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.962	-0.965	27.503	-0.167	-0.167	0.000	0.000	0.000	0.000
25	A	28	TRP	0	-0.034	-0.003	23.872	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.877	0.947	23.732	0.250	0.250	0.000	0.000	0.000	0.000
27	A	30	VAL	0	0.025	0.014	25.359	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.022	0.000	19.253	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	32	VAL	0	-0.019	-0.006	23.531	0.011	0.011	0.000	0.000	0.000	0.000
30	A	33	VAL	0	0.020	0.013	20.473	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.740	-0.827	22.804	-0.283	-0.283	0.000	0.000	0.000	0.000
32	A	35	GLN	0	0.033	0.014	22.687	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	36	LEU	0	0.039	0.023	18.358	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	37	SER	0	0.054	-0.019	18.222	-0.042	-0.042	0.000	0.000	0.000	0.000
35	A	38	MET	0	-0.047	-0.010	17.927	-0.059	-0.059	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.909	0.939	18.637	0.314	0.314	0.000	0.000	0.000	0.000
37	A	40	MET	0	-0.037	-0.003	13.466	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.001	-0.005	13.807	-0.098	-0.098	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.034	-0.028	14.348	-0.062	-0.062	0.000	0.000	0.000	0.000
40	A	43	SER	0	-0.005	0.006	13.019	0.014	0.014	0.000	0.000	0.000	0.000
41	A	44	CYS	0	-0.104	-0.037	9.148	-0.108	-0.108	0.000	0.000	0.000	0.000
42	A	45	CYS	0	0.000	0.015	10.577	-0.101	-0.101	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.945	0.987	13.274	0.568	0.568	0.000	0.000	0.000	0.000
44	A	47	MET	0	0.022	-0.002	16.319	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.010	-0.020	17.794	0.008	0.008	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.815	-0.902	13.826	-0.607	-0.607	0.000	0.000	0.000	0.000
47	A	50	ILE	0	0.032	0.004	16.082	0.004	0.004	0.000	0.000	0.000	0.000
48	A	51	MET	0	-0.067	-0.024	17.969	0.029	0.029	0.000	0.000	0.000	0.000
49	A	52	THR	0	-0.050	-0.011	18.277	0.048	0.048	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.910	-0.970	15.667	-0.416	-0.416	0.000	0.000	0.000	0.000
51	A	54	GLY	0	-0.001	0.004	19.114	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	55	ILE	0	0.002	0.013	19.928	0.021	0.021	0.000	0.000	0.000	0.000
53	A	56	THR	0	0.009	-0.015	22.659	0.003	0.003	0.000	0.000	0.000	0.000
54	A	57	ILE	0	-0.022	-0.011	25.147	0.010	0.010	0.000	0.000	0.000	0.000
55	A	58	VAL	0	0.005	0.001	22.151	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.902	-0.948	24.857	-0.186	-0.186	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.830	-0.921	25.993	-0.245	-0.245	0.000	0.000	0.000	0.000
58	A	61	ILE	0	0.026	-0.005	27.147	0.019	0.019	0.000	0.000	0.000	0.000
59	A	62	ASN	0	-0.029	-0.024	28.518	0.023	0.023	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.883	0.955	29.368	0.216	0.216	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.925	0.951	33.172	0.118	0.118	0.000	0.000	0.000	0.000
62	A	65	ARG	1	0.828	0.909	30.048	0.187	0.187	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.938	-0.969	34.397	-0.130	-0.130	0.000	0.000	0.000	0.000
64	A	67	PRO	0	-0.069	-0.039	34.606	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	68	LEU	0	0.049	0.035	31.431	0.003	0.003	0.000	0.000	0.000	0.000
66	A	69	PRO	0	0.059	0.026	33.825	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	70	SER	0	-0.052	-0.042	34.999	0.002	0.002	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.015	0.003	29.871	0.000	0.000	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.883	-0.943	28.022	-0.185	-0.185	0.000	0.000	0.000	0.000
70	A	73	ALA	0	0.009	0.005	26.683	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	74	VAL	0	-0.023	-0.023	20.297	0.005	0.005	0.000	0.000	0.000	0.000
72	A	75	TYR	0	-0.003	-0.032	23.496	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.010	0.012	16.261	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	77	ILE	0	0.004	0.003	20.486	0.001	0.001	0.000	0.000	0.000	0.000
75	A	78	THR	0	0.021	-0.001	21.379	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	79	PRO	0	-0.006	0.004	22.318	0.014	0.014	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.006	-0.008	25.288	0.024	0.024	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.831	-0.940	27.870	-0.135	-0.135	0.000	0.000	0.000	0.000
79	A	82	LYS	1	0.924	0.964	30.395	0.164	0.164	0.000	0.000	0.000	0.000
80	A	83	SER	0	-0.033	-0.037	25.870	0.009	0.009	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.050	0.031	28.174	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	85	HIS	0	-0.010	-0.015	30.035	0.002	0.002	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.074	-0.034	30.762	0.011	0.011	0.000	0.000	0.000	0.000
84	A	87	LEU	0	0.034	0.019	27.945	0.004	0.004	0.000	0.000	0.000	0.000
85	A	88	ILE	0	0.001	-0.003	31.110	0.007	0.007	0.000	0.000	0.000	0.000
86	A	89	SER	0	-0.038	-0.033	34.424	0.012	0.012	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.802	-0.851	31.696	-0.170	-0.170	0.000	0.000	0.000	0.000
88	A	91	PHE	0	-0.015	-0.026	31.653	0.004	0.004	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.889	0.966	36.991	0.120	0.120	0.000	0.000	0.000	0.000
90	A	93	ASP	-1	-0.883	-0.945	39.893	-0.095	-0.095	0.000	0.000	0.000	0.000
91	A	94	PRO	0	-0.022	-0.024	41.076	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	95	PRO	0	-0.028	-0.021	41.745	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	96	THR	0	-0.029	-0.015	40.805	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	97	ALA	0	-0.013	0.012	37.056	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.935	0.975	33.411	0.138	0.138	0.000	0.000	0.000	0.000
96	A	99	TYR	0	0.009	0.010	30.535	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	100	ARG	1	0.937	0.975	32.787	0.146	0.146	0.000	0.000	0.000	0.000
98	A	101	ALA	0	-0.020	-0.027	29.864	0.007	0.007	0.000	0.000	0.000	0.000
99	A	102	ALA	0	0.016	0.032	27.853	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	103	HIS	0	-0.024	0.004	23.150	0.001	0.001	0.000	0.000	0.000	0.000
101	A	104	VAL	0	0.013	0.006	23.680	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	105	PHE	0	-0.023	-0.022	17.730	0.001	0.001	0.000	0.000	0.000	0.000
103	A	106	PHE	0	0.035	0.025	20.347	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	107	THR	0	-0.008	-0.025	17.459	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	108	ASP	-1	-0.867	-0.933	17.564	-0.336	-0.336	0.000	0.000	0.000	0.000
106	A	109	SER	0	0.046	0.016	20.078	0.014	0.014	0.000	0.000	0.000	0.000
107	A	110	CYS	0	-0.079	-0.038	22.958	0.007	0.007	0.000	0.000	0.000	0.000
108	A	111	PRO	0	0.025	0.023	26.060	0.013	0.013	0.000	0.000	0.000	0.000
109	A	112	ASP	-1	-0.822	-0.922	29.172	-0.128	-0.128	0.000	0.000	0.000	0.000
110	A	113	ALA	0	-0.052	-0.031	31.815	0.003	0.003	0.000	0.000	0.000	0.000
111	A	114	LEU	0	0.030	0.014	29.581	0.003	0.003	0.000	0.000	0.000	0.000
112	A	115	PHE	0	0.042	0.016	28.000	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	ASN	0	0.001	-0.016	31.326	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.921	-0.957	34.646	-0.119	-0.119	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.013	0.007	29.389	0.003	0.003	0.000	0.000	0.000	0.000
116	A	119	VAL	0	-0.002	0.001	32.679	0.004	0.004	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.912	0.963	34.827	0.103	0.103	0.000	0.000	0.000	0.000
118	A	121	SER	0	-0.048	-0.006	35.432	0.004	0.004	0.000	0.000	0.000	0.000
119	A	122	ARG	1	0.940	0.943	37.354	0.096	0.096	0.000	0.000	0.000	0.000
120	A	123	ALA	0	0.044	0.027	32.985	0.000	0.000	0.000	0.000	0.000	0.000
121	A	124	ALA	0	0.030	0.030	33.133	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	125	LYS	1	0.909	0.959	33.880	0.103	0.103	0.000	0.000	0.000	0.000
123	A	126	VAL	0	-0.029	-0.021	32.405	0.003	0.003	0.000	0.000	0.000	0.000
124	A	127	ILE	0	-0.019	0.002	27.931	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	128	LYS	1	0.824	0.919	27.751	0.174	0.174	0.000	0.000	0.000	0.000
126	A	129	THR	0	-0.050	-0.035	21.771	0.001	0.001	0.000	0.000	0.000	0.000
127	A	130	LEU	0	0.003	0.002	24.382	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	131	THR	0	-0.002	0.008	18.857	0.018	0.018	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.839	-0.917	19.222	-0.260	-0.260	0.000	0.000	0.000	0.000
130	A	133	ILE	0	-0.034	-0.021	13.645	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	134	ASN	0	0.011	-0.002	13.952	-0.038	-0.038	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.024	-0.012	9.865	-0.061	-0.061	0.000	0.000	0.000	0.000
133	A	136	ALA	0	0.029	0.008	14.122	0.019	0.019	0.000	0.000	0.000	0.000
134	A	137	PHE	0	-0.004	-0.008	9.341	0.047	0.047	0.000	0.000	0.000	0.000
135	A	138	LEU	0	-0.009	0.008	13.481	-0.086	-0.086	0.000	0.000	0.000	0.000
136	A	139	PRO	0	0.021	0.010	8.703	0.053	0.053	0.000	0.000	0.000	0.000
137	A	140	TYR	0	-0.045	-0.024	10.755	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.830	-0.924	10.650	-0.340	-0.340	0.000	0.000	0.000	0.000
139	A	142	SER	0	-0.065	-0.042	5.300	-0.113	-0.113	0.000	0.000	0.000	0.000
140	A	143	GLN	0	0.004	-0.020	7.098	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	144	VAL	0	0.014	0.017	9.385	0.153	0.153	0.000	0.000	0.000	0.000
142	A	145	TYR	0	-0.009	0.016	11.884	-0.145	-0.145	0.000	0.000	0.000	0.000
143	A	146	SER	0	-0.008	-0.015	13.457	0.110	0.110	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.005	-0.005	16.617	-0.045	-0.045	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.897	-0.941	18.876	-0.319	-0.319	0.000	0.000	0.000	0.000
146	A	149	SER	0	0.016	0.010	20.866	0.019	0.019	0.000	0.000	0.000	0.000
147	A	150	ALA	0	0.059	0.007	24.245	0.017	0.017	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.954	-0.962	26.186	-0.161	-0.161	0.000	0.000	0.000	0.000
149	A	152	SER	0	-0.010	-0.023	26.496	0.013	0.013	0.000	0.000	0.000	0.000
150	A	153	PHE	0	-0.003	0.001	28.787	0.010	0.010	0.000	0.000	0.000	0.000
151	A	154	GLN	0	0.030	-0.003	30.188	0.008	0.008	0.000	0.000	0.000	0.000
152	A	155	SER	0	-0.047	-0.032	31.192	0.009	0.009	0.000	0.000	0.000	0.000
153	A	156	PHE	0	-0.018	-0.012	27.002	0.004	0.004	0.000	0.000	0.000	0.000
154	A	157	TYR	0	-0.016	0.000	29.457	0.008	0.008	0.000	0.000	0.000	0.000
155	A	158	SER	0	-0.015	0.020	35.174	0.006	0.006	0.000	0.000	0.000	0.000
156	A	159	PRO	0	0.021	-0.006	37.892	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	160	HIS	0	-0.013	0.008	40.795	0.002	0.002	0.000	0.000	0.000	0.000
158	A	161	LYS	1	0.945	0.955	34.124	0.108	0.108	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.000	0.015	37.138	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	163	GLN	0	-0.022	-0.019	38.544	0.003	0.003	0.000	0.000	0.000	0.000
161	A	164	MET	0	-0.033	-0.008	36.476	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	165	LYS	1	0.904	0.961	32.669	0.063	0.063	0.000	0.000	0.000	0.000
163	A	166	ASN	0	-0.005	-0.011	31.901	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	167	PRO	0	0.086	0.044	31.117	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	168	ILE	0	-0.016	-0.012	27.647	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.011	-0.004	26.868	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	170	GLU	-1	-0.878	-0.933	26.265	-0.125	-0.125	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.961	0.980	23.962	0.191	0.191	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.047	-0.033	22.290	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.022	0.012	21.182	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	174	GLU	-1	-0.896	-0.947	21.097	-0.205	-0.205	0.000	0.000	0.000	0.000
172	A	175	GLN	0	-0.018	-0.013	18.309	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	176	ILE	0	-0.032	-0.005	16.705	-0.056	-0.056	0.000	0.000	0.000	0.000
174	A	177	ALA	0	0.044	0.036	16.616	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	178	THR	0	-0.021	-0.025	15.033	-0.044	-0.044	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.036	-0.006	10.584	-0.102	-0.102	0.000	0.000	0.000	0.000
177	A	180	CYS	0	-0.017	-0.005	11.417	-0.045	-0.045	0.000	0.000	0.000	0.000
178	A	181	ALA	0	0.034	0.016	12.656	0.002	0.002	0.000	0.000	0.000	0.000
179	A	182	THR	0	-0.083	-0.042	8.174	-0.051	-0.051	0.000	0.000	0.000	0.000
180	A	183	LEU	0	-0.058	-0.027	6.320	-0.213	-0.213	0.000	0.000	0.000	0.000
181	A	184	LYS	1	0.929	0.975	9.058	0.542	0.542	0.000	0.000	0.000	0.000
182	A	185	GLU	-1	-0.816	-0.907	10.145	0.467	0.467	0.000	0.000	0.000	0.000
183	A	186	TYR	0	-0.021	-0.034	13.108	-0.049	-0.049	0.000	0.000	0.000	0.000
184	A	187	PRO	0	-0.015	0.001	15.211	0.034	0.034	0.000	0.000	0.000	0.000
185	A	188	ALA	0	0.014	0.010	17.594	-0.020	-0.020	0.000	0.000	0.000	0.000
186	A	189	VAL	0	0.002	0.002	21.059	0.007	0.007	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.819	0.915	22.482	-0.065	-0.065	0.000	0.000	0.000	0.000
188	A	191	TYR	0	-0.006	-0.006	24.273	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	192	ARG	1	0.892	0.944	26.674	0.028	0.028	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.020	-0.010	29.013	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.930	-0.951	32.353	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	195	TYR	0	-0.004	0.013	31.075	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.970	0.973	32.461	0.043	0.043	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.843	-0.931	31.574	-0.064	-0.064	0.000	0.000	0.000	0.000
195	A	198	ASN	0	0.029	0.011	28.339	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	199	ALA	0	0.022	0.014	28.192	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	200	LEU	0	-0.039	-0.012	30.043	0.000	0.000	0.000	0.000	0.000	0.000
198	A	201	LEU	0	0.006	0.006	23.860	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	202	ALA	0	0.004	0.005	25.098	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	203	GLN	0	-0.013	-0.012	25.703	0.007	0.007	0.000	0.000	0.000	0.000
201	A	204	LEU	0	0.018	0.001	26.953	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	205	ILE	0	-0.018	-0.011	20.854	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	206	GLN	0	-0.059	-0.030	22.811	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	207	ASP	-1	-0.860	-0.926	24.463	-0.071	-0.071	0.000	0.000	0.000	0.000
205	A	208	LYS	1	0.870	0.935	22.450	0.148	0.148	0.000	0.000	0.000	0.000
206	A	209	LEU	0	-0.005	-0.007	17.772	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	210	ASP	-1	-0.846	-0.927	21.089	-0.042	-0.042	0.000	0.000	0.000	0.000
208	A	211	ALA	0	-0.021	-0.003	23.555	0.005	0.005	0.000	0.000	0.000	0.000
209	A	212	TYR	0	0.017	0.005	18.210	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	213	LYS	1	0.910	0.975	19.711	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	214	ALA	0	-0.094	-0.039	20.602	0.016	0.016	0.000	0.000	0.000	0.000
212	A	215	ASP	-1	-0.912	-0.944	21.324	-0.130	-0.130	0.000	0.000	0.000	0.000
213	A	216	ASP	-1	-0.943	-0.956	15.864	-0.134	-0.134	0.000	0.000	0.000	0.000
214	A	217	PRO	0	-0.011	-0.021	18.710	0.013	0.013	0.000	0.000	0.000	0.000
215	A	218	THR	0	-0.078	-0.050	16.382	0.023	0.023	0.000	0.000	0.000	0.000
216	A	219	MET	0	-0.011	0.008	14.941	0.018	0.018	0.000	0.000	0.000	0.000
217	A	220	GLY	0	-0.054	-0.038	14.253	0.019	0.019	0.000	0.000	0.000	0.000
218	A	221	GLU	-1	-0.937	-0.953	15.225	0.141	0.141	0.000	0.000	0.000	0.000
219	A	222	GLY	0	-0.011	-0.020	14.519	0.058	0.058	0.000	0.000	0.000	0.000
220	A	223	PRO	0	-0.041	-0.031	15.614	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	224	ASP	-1	-0.902	-0.952	12.243	0.875	0.875	0.000	0.000	0.000	0.000
222	A	225	LYS	1	0.897	0.950	8.218	-0.555	-0.555	0.000	0.000	0.000	0.000
223	A	226	ALA	0	0.048	0.045	13.802	-0.068	-0.068	0.000	0.000	0.000	0.000
224	A	227	ARG	1	0.887	0.941	16.606	-0.440	-0.440	0.000	0.000	0.000	0.000
225	A	228	SER	0	-0.007	-0.007	12.913	0.024	0.024	0.000	0.000	0.000	0.000
226	A	229	GLN	0	0.003	0.004	15.814	-0.063	-0.063	0.000	0.000	0.000	0.000
227	A	230	LEU	0	0.020	0.017	16.754	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	231	LEU	0	-0.003	-0.007	18.756	0.006	0.006	0.000	0.000	0.000	0.000
229	A	232	ILE	0	-0.011	0.004	21.028	-0.025	-0.025	0.000	0.000	0.000	0.000
230	A	233	LEU	0	0.006	-0.018	23.277	0.016	0.016	0.000	0.000	0.000	0.000
231	A	234	ASP	-1	-0.761	-0.871	25.683	-0.058	-0.058	0.000	0.000	0.000	0.000
232	A	235	ARG	1	0.759	0.856	24.494	0.083	0.083	0.000	0.000	0.000	0.000
233	A	236	GLY	0	0.028	0.009	28.770	0.006	0.006	0.000	0.000	0.000	0.000
234	A	237	PHE	0	-0.070	-0.038	24.514	0.009	0.009	0.000	0.000	0.000	0.000
235	A	238	ASP	-1	-0.744	-0.861	27.336	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	239	PRO	0	-0.009	0.008	28.933	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	240	SER	0	0.007	-0.002	30.991	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	241	SER	0	-0.026	-0.048	25.714	0.000	0.000	0.000	0.000	0.000	0.000
239	A	242	PRO	0	-0.025	-0.007	26.969	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	243	VAL	0	0.004	-0.009	27.938	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	244	LEU	0	-0.031	0.004	29.109	0.001	0.001	0.000	0.000	0.000	0.000
242	A	245	HIS	1	0.811	0.904	28.958	0.038	0.038	0.000	0.000	0.000	0.000
243	A	246	GLU	-1	-0.832	-0.912	24.963	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	247	LEU	0	0.020	-0.006	26.469	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	248	THR	0	-0.035	-0.005	20.997	0.007	0.007	0.000	0.000	0.000	0.000
246	A	249	PHE	0	0.006	-0.005	19.782	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	250	GLN	0	0.010	-0.004	16.141	0.020	0.020	0.000	0.000	0.000	0.000
248	A	251	ALA	0	-0.033	-0.028	20.514	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	252	MET	0	-0.022	0.011	22.718	0.002	0.002	0.000	0.000	0.000	0.000
250	A	253	SER	0	0.013	-0.009	22.938	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	254	TYR	0	-0.051	-0.058	19.771	0.002	0.002	0.000	0.000	0.000	0.000
252	A	255	ASP	-1	-0.854	-0.913	25.153	-0.073	-0.073	0.000	0.000	0.000	0.000
253	A	256	LEU	0	-0.045	-0.030	28.036	0.003	0.003	0.000	0.000	0.000	0.000
254	A	257	LEU	0	-0.014	0.004	27.051	0.003	0.003	0.000	0.000	0.000	0.000
255	A	258	PRO	0	0.000	0.016	29.079	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	259	ILE	0	-0.038	-0.023	23.438	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	260	GLU	-1	-0.926	-0.961	26.351	-0.154	-0.154	0.000	0.000	0.000	0.000
258	A	261	ASN	0	-0.081	-0.061	21.787	-0.027	-0.027	0.000	0.000	0.000	0.000
259	A	262	ASP	-1	-0.754	-0.859	18.314	-0.368	-0.368	0.000	0.000	0.000	0.000
260	A	263	VAL	0	-0.030	-0.005	21.210	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	264	TYR	0	-0.015	-0.032	23.809	0.016	0.016	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.971	0.980	25.747	0.117	0.117	0.000	0.000	0.000	0.000
263	A	266	TYR	0	-0.005	-0.003	26.020	0.012	0.012	0.000	0.000	0.000	0.000
264	A	267	GLU	-1	-0.936	-0.971	31.011	-0.084	-0.084	0.000	0.000	0.000	0.000
265	A	268	THR	0	0.020	0.012	30.658	0.006	0.006	0.000	0.000	0.000	0.000
266	A	269	SER	0	-0.051	-0.020	33.370	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	270	GLY	0	0.030	0.015	31.934	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	271	ILE	0	-0.046	-0.039	30.559	0.006	0.006	0.000	0.000	0.000	0.000
269	A	272	GLY	0	-0.017	-0.019	34.340	0.002	0.002	0.000	0.000	0.000	0.000
270	A	273	GLU	-1	-0.934	-0.961	37.262	-0.063	-0.063	0.000	0.000	0.000	0.000
271	A	274	ALA	0	-0.038	-0.010	36.282	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	275	ARG	1	0.990	1.008	32.063	0.110	0.110	0.000	0.000	0.000	0.000
273	A	276	VAL	0	0.055	0.016	32.094	0.000	0.000	0.000	0.000	0.000	0.000
274	A	277	LYS	1	0.825	0.916	26.126	0.133	0.133	0.000	0.000	0.000	0.000
275	A	278	GLU	-1	-0.912	-0.957	26.793	-0.158	-0.158	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.084	-0.043	21.520	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	280	LEU	0	-0.014	0.005	17.981	0.009	0.009	0.000	0.000	0.000	0.000
278	A	281	LEU	0	-0.030	-0.015	18.516	0.005	0.005	0.000	0.000	0.000	0.000
279	A	282	ASP	-1	-0.794	-0.903	13.868	-0.486	-0.486	0.000	0.000	0.000	0.000
280	A	283	GLU	-1	-0.858	-0.945	8.311	-0.989	-0.989	0.000	0.000	0.000	0.000
281	A	284	ASP	-1	-0.904	-0.927	10.591	-0.689	-0.689	0.000	0.000	0.000	0.000
282	A	285	ASP	-1	-0.891	-0.964	12.886	-0.130	-0.130	0.000	0.000	0.000	0.000
283	A	286	ASP	-1	-0.880	-0.954	12.106	-0.237	-0.237	0.000	0.000	0.000	0.000
284	A	287	LEU	0	-0.060	-0.025	14.000	0.041	0.041	0.000	0.000	0.000	0.000
285	A	288	TRP	0	0.018	0.017	14.571	0.057	0.057	0.000	0.000	0.000	0.000
286	A	289	ILE	0	0.005	-0.001	9.118	0.023	0.023	0.000	0.000	0.000	0.000
287	A	290	ALA	0	-0.045	-0.011	12.908	0.046	0.046	0.000	0.000	0.000	0.000
288	A	291	LEU	0	-0.059	-0.044	14.835	0.039	0.039	0.000	0.000	0.000	0.000
289	A	292	ARG	1	0.861	0.943	9.696	0.402	0.402	0.000	0.000	0.000	0.000
290	A	293	HIS	0	0.045	0.006	12.905	0.008	0.008	0.000	0.000	0.000	0.000
291	A	294	LYS	1	0.905	0.981	17.847	-0.021	-0.021	0.000	0.000	0.000	0.000
292	A	295	HIS	0	0.093	0.038	20.327	-0.019	-0.019	0.000	0.000	0.000	0.000
293	A	296	ILE	0	0.052	0.014	23.942	0.000	0.000	0.000	0.000	0.000	0.000
294	A	297	ALA	0	-0.039	-0.020	26.152	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	298	GLU	-1	-0.918	-0.961	23.743	0.066	0.066	0.000	0.000	0.000	0.000
296	A	299	VAL	0	0.006	0.017	22.244	0.003	0.003	0.000	0.000	0.000	0.000
297	A	300	SER	0	0.034	0.016	24.316	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	301	GLN	0	-0.010	-0.020	26.702	0.001	0.001	0.000	0.000	0.000	0.000
299	A	302	GLU	-1	-0.859	-0.932	20.879	0.057	0.057	0.000	0.000	0.000	0.000
300	A	303	VAL	0	0.019	0.013	22.294	0.003	0.003	0.000	0.000	0.000	0.000
301	A	304	THR	0	-0.037	-0.018	24.027	0.003	0.003	0.000	0.000	0.000	0.000
302	A	305	ARG	1	0.874	0.942	21.662	-0.067	-0.067	0.000	0.000	0.000	0.000
303	A	306	SER	0	0.011	0.014	21.487	0.003	0.003	0.000	0.000	0.000	0.000
304	A	307	LEU	0	0.031	0.027	23.635	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	308	LYS	1	0.925	0.955	25.954	-0.028	-0.028	0.000	0.000	0.000	0.000
306	A	309	ASP	-1	-0.913	-0.943	23.926	0.051	0.051	0.000	0.000	0.000	0.000
307	A	310	PHE	0	0.100	0.048	22.587	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	311	SER	0	-0.036	-0.051	25.229	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	312	SER	0	-0.099	-0.044	28.535	0.001	0.001	0.000	0.000	0.000	0.000
310	A	313	SER	0	0.005	0.019	25.528	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	314	LYS	1	0.910	0.959	23.726	0.020	0.020	0.000	0.000	0.000	0.000
312	A	315	ARG	1	0.917	0.957	29.096	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	316	MET	0	-0.042	-0.010	29.096	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	324	MET	0	-0.032	-0.021	33.148	0.000	0.000	0.000	0.000	0.000	0.000
315	A	325	ARG	1	0.938	0.944	31.279	0.004	0.004	0.000	0.000	0.000	0.000
316	A	326	ASP	-1	-0.771	-0.846	31.671	-0.048	-0.048	0.000	0.000	0.000	0.000
317	A	327	LEU	0	-0.042	-0.032	32.963	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	328	SER	0	0.002	-0.003	31.074	0.002	0.002	0.000	0.000	0.000	0.000
319	A	329	GLN	0	0.042	0.011	32.356	-0.010	-0.010	0.000	0.000	0.000	0.000
320	A	330	MET	0	-0.036	-0.027	31.041	0.000	0.000	0.000	0.000	0.000	0.000
321	A	331	LEU	0	0.036	0.007	28.977	0.001	0.001	0.000	0.000	0.000	0.000
322	A	332	LYS	1	0.904	0.960	31.896	0.057	0.057	0.000	0.000	0.000	0.000
323	A	333	LYS	1	0.888	0.970	34.641	0.025	0.025	0.000	0.000	0.000	0.000
324	A	334	MET	0	-0.042	-0.015	31.113	0.003	0.003	0.000	0.000	0.000	0.000
325	A	335	PRO	0	0.085	0.047	30.286	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	336	GLN	0	0.010	0.000	28.092	-0.013	-0.013	0.000	0.000	0.000	0.000
327	A	337	TYR	0	0.005	0.002	24.648	0.000	0.000	0.000	0.000	0.000	0.000
328	A	338	GLN	0	0.023	0.013	25.023	0.001	0.001	0.000	0.000	0.000	0.000
329	A	339	LYS	1	0.960	0.969	18.091	0.242	0.242	0.000	0.000	0.000	0.000
330	A	340	GLU	-1	-0.835	-0.925	20.473	-0.114	-0.114	0.000	0.000	0.000	0.000
331	A	341	LEU	0	-0.012	-0.009	22.208	0.004	0.004	0.000	0.000	0.000	0.000
332	A	342	SER	0	-0.047	-0.021	24.146	0.004	0.004	0.000	0.000	0.000	0.000
333	A	343	LYS	1	0.972	0.996	16.752	0.236	0.236	0.000	0.000	0.000	0.000
334	A	344	TYR	0	0.018	0.000	21.645	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	345	SER	0	-0.010	-0.005	24.319	0.007	0.007	0.000	0.000	0.000	0.000
336	A	346	THR	0	0.050	0.033	22.360	0.008	0.008	0.000	0.000	0.000	0.000
337	A	347	HIS	0	0.001	-0.032	19.255	0.020	0.020	0.000	0.000	0.000	0.000
338	A	348	LEU	0	-0.060	-0.024	24.010	0.012	0.012	0.000	0.000	0.000	0.000
339	A	349	HIS	0	0.035	0.010	27.380	0.009	0.009	0.000	0.000	0.000	0.000
340	A	350	LEU	0	0.032	0.034	22.814	0.005	0.005	0.000	0.000	0.000	0.000
341	A	351	ALA	0	0.001	-0.003	25.960	0.004	0.004	0.000	0.000	0.000	0.000
342	A	352	GLU	-1	-0.978	-0.984	27.462	-0.043	-0.043	0.000	0.000	0.000	0.000
343	A	353	ASP	-1	-0.829	-0.916	29.645	-0.079	-0.079	0.000	0.000	0.000	0.000
344	A	354	CYS	0	-0.032	-0.009	27.112	0.001	0.001	0.000	0.000	0.000	0.000
345	A	355	MET	0	-0.012	-0.013	29.877	0.005	0.005	0.000	0.000	0.000	0.000
346	A	356	LYS	1	0.906	0.961	32.486	0.062	0.062	0.000	0.000	0.000	0.000
347	A	357	HIS	0	-0.029	-0.014	32.496	0.000	0.000	0.000	0.000	0.000	0.000
348	A	358	TYR	0	-0.036	-0.004	32.374	0.002	0.002	0.000	0.000	0.000	0.000
349	A	359	GLN	0	-0.002	-0.012	34.391	0.005	0.005	0.000	0.000	0.000	0.000
350	A	360	GLY	0	0.025	0.018	37.595	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	361	THR	0	-0.001	-0.013	39.109	0.004	0.004	0.000	0.000	0.000	0.000
352	A	362	VAL	0	0.048	0.020	32.949	0.003	0.003	0.000	0.000	0.000	0.000
353	A	363	ASP	-1	-0.909	-0.942	35.887	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	364	LYS	1	0.924	0.955	37.153	0.023	0.023	0.000	0.000	0.000	0.000
355	A	365	LEU	0	-0.035	-0.018	36.443	0.003	0.003	0.000	0.000	0.000	0.000
356	A	366	CYS	0	0.033	0.025	33.126	0.001	0.001	0.000	0.000	0.000	0.000
357	A	367	ARG	1	0.927	0.963	35.233	0.006	0.006	0.000	0.000	0.000	0.000
358	A	368	VAL	0	-0.001	0.007	37.916	0.003	0.003	0.000	0.000	0.000	0.000
359	A	369	GLU	-1	-0.792	-0.898	33.410	-0.030	-0.030	0.000	0.000	0.000	0.000
360	A	370	GLN	0	0.026	0.012	30.771	0.008	0.008	0.000	0.000	0.000	0.000
361	A	371	ASP	-1	-0.841	-0.923	34.924	0.014	0.014	0.000	0.000	0.000	0.000
362	A	372	LEU	0	-0.110	-0.057	37.692	0.002	0.002	0.000	0.000	0.000	0.000
363	A	373	ALA	0	-0.012	-0.006	32.765	0.001	0.001	0.000	0.000	0.000	0.000
364	A	374	MET	0	-0.010	0.018	31.944	0.003	0.003	0.000	0.000	0.000	0.000
365	A	375	GLY	0	-0.045	-0.011	35.430	0.004	0.004	0.000	0.000	0.000	0.000
366	A	376	THR	0	-0.067	-0.049	37.431	0.001	0.001	0.000	0.000	0.000	0.000
367	A	377	ASP	-1	-0.812	-0.913	38.560	0.022	0.022	0.000	0.000	0.000	0.000
368	A	378	ALA	0	-0.067	-0.039	37.378	0.003	0.003	0.000	0.000	0.000	0.000
369	A	379	GLU	-1	-0.913	-0.956	37.826	0.032	0.032	0.000	0.000	0.000	0.000
370	A	380	GLY	0	-0.037	0.000	38.623	0.004	0.004	0.000	0.000	0.000	0.000
371	A	381	GLU	-1	-0.942	-0.971	39.359	0.030	0.030	0.000	0.000	0.000	0.000
372	A	382	LYS	1	0.891	0.935	42.255	-0.026	-0.026	0.000	0.000	0.000	0.000
373	A	383	ILE	0	0.004	0.015	41.351	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	384	LYS	1	0.910	0.954	44.131	-0.016	-0.016	0.000	0.000	0.000	0.000
375	A	385	ASP	-1	-0.941	-0.982	47.783	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	386	PRO	0	0.040	0.008	43.654	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	387	MET	0	0.024	0.016	45.621	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	388	ARG	1	0.957	0.977	47.940	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	389	ALA	0	0.018	0.011	44.512	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	390	ILE	0	0.020	0.015	42.816	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	391	VAL	0	0.007	0.006	45.355	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	392	PRO	0	-0.014	-0.018	47.770	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	393	ILE	0	0.003	0.008	41.616	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	394	LEU	0	-0.024	-0.012	44.000	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	395	LEU	0	-0.009	-0.009	46.580	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	396	ASP	-1	-0.889	-0.935	45.960	-0.025	-0.025	0.000	0.000	0.000	0.000
387	A	397	ALA	0	-0.007	-0.013	46.673	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	398	ASN	0	-0.021	-0.007	45.039	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	399	VAL	0	-0.055	-0.014	41.023	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	400	SER	0	0.023	0.016	38.520	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	401	THR	0	0.053	0.009	41.273	0.003	0.003	0.000	0.000	0.000	0.000
392	A	402	TYR	0	-0.008	-0.042	35.401	0.005	0.005	0.000	0.000	0.000	0.000
393	A	403	ASP	-1	-0.838	-0.926	36.224	-0.050	-0.050	0.000	0.000	0.000	0.000
394	A	404	LYS	1	0.815	0.915	38.286	0.036	0.036	0.000	0.000	0.000	0.000
395	A	405	ILE	0	0.007	0.004	38.179	0.004	0.004	0.000	0.000	0.000	0.000
396	A	406	ARG	1	0.803	0.897	30.811	0.061	0.061	0.000	0.000	0.000	0.000
397	A	407	ILE	0	-0.009	0.004	36.914	0.004	0.004	0.000	0.000	0.000	0.000
398	A	408	ILE	0	-0.012	-0.011	39.322	0.004	0.004	0.000	0.000	0.000	0.000
399	A	409	LEU	0	0.013	0.006	35.827	0.003	0.003	0.000	0.000	0.000	0.000
400	A	410	LEU	0	0.055	0.032	33.410	0.004	0.004	0.000	0.000	0.000	0.000
401	A	411	TYR	0	-0.001	0.001	37.410	0.006	0.006	0.000	0.000	0.000	0.000
402	A	412	ILE	0	-0.007	-0.004	40.605	0.004	0.004	0.000	0.000	0.000	0.000
403	A	413	PHE	0	0.055	0.033	34.776	0.002	0.002	0.000	0.000	0.000	0.000
404	A	414	LEU	0	-0.044	0.013	38.391	0.004	0.004	0.000	0.000	0.000	0.000
405	A	415	LYS	1	0.917	0.946	39.764	0.003	0.003	0.000	0.000	0.000	0.000
406	A	416	ASN	0	-0.036	-0.022	39.967	0.004	0.004	0.000	0.000	0.000	0.000
407	A	417	GLY	0	0.009	0.021	41.472	0.000	0.000	0.000	0.000	0.000	0.000
408	A	418	ILE	0	-0.059	-0.047	43.616	0.003	0.003	0.000	0.000	0.000	0.000
409	A	419	THR	0	0.026	0.008	46.850	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	420	GLU	-1	-0.806	-0.906	50.005	-0.026	-0.026	0.000	0.000	0.000	0.000
411	A	421	GLU	-1	-1.004	-0.989	51.219	-0.016	-0.016	0.000	0.000	0.000	0.000
412	A	422	ASN	0	-0.007	-0.028	49.597	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	423	LEU	0	0.006	0.005	45.557	0.000	0.000	0.000	0.000	0.000	0.000
414	A	424	ASN	0	0.066	0.020	48.709	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	425	LYS	1	0.909	0.970	51.459	0.015	0.015	0.000	0.000	0.000	0.000
416	A	426	LEU	0	-0.020	-0.014	45.378	0.000	0.000	0.000	0.000	0.000	0.000
417	A	427	ILE	0	0.031	0.015	46.436	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	428	GLN	0	-0.035	-0.011	48.786	0.000	0.000	0.000	0.000	0.000	0.000
419	A	429	HIS	0	-0.054	-0.036	49.977	0.001	0.001	0.000	0.000	0.000	0.000
420	A	430	ALA	0	-0.008	-0.001	46.019	0.000	0.000	0.000	0.000	0.000	0.000
421	A	431	GLN	0	-0.062	-0.019	48.009	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	432	ILE	0	-0.002	0.007	44.052	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	433	PRO	0	0.021	0.009	45.611	0.002	0.002	0.000	0.000	0.000	0.000
424	A	434	PRO	0	0.057	0.021	46.694	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	435	GLU	-1	-0.912	-0.963	43.738	-0.066	-0.066	0.000	0.000	0.000	0.000
426	A	436	ASP	-1	-0.823	-0.934	41.997	-0.062	-0.062	0.000	0.000	0.000	0.000
427	A	437	SER	0	-0.046	-0.030	42.221	0.001	0.001	0.000	0.000	0.000	0.000
428	A	438	GLU	-1	-0.873	-0.943	43.622	-0.045	-0.045	0.000	0.000	0.000	0.000
429	A	439	ILE	0	-0.035	-0.005	37.641	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	440	ILE	0	-0.034	-0.026	39.374	0.000	0.000	0.000	0.000	0.000	0.000
431	A	441	THR	0	0.020	0.002	40.794	0.000	0.000	0.000	0.000	0.000	0.000
432	A	442	ASN	0	-0.003	-0.003	39.324	0.003	0.003	0.000	0.000	0.000	0.000
433	A	443	MET	0	0.009	0.003	33.816	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	444	ALA	0	-0.002	-0.008	37.332	0.001	0.001	0.000	0.000	0.000	0.000
435	A	445	HIS	0	-0.040	-0.008	37.854	0.002	0.002	0.000	0.000	0.000	0.000
436	A	446	LEU	0	-0.080	-0.044	31.797	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	447	GLY	0	-0.002	0.009	34.357	0.001	0.001	0.000	0.000	0.000	0.000
438	A	448	VAL	0	-0.051	-0.012	34.489	0.006	0.006	0.000	0.000	0.000	0.000
439	A	449	PRO	0	-0.033	-0.017	37.412	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	450	ILE	0	0.032	0.019	38.887	0.001	0.001	0.000	0.000	0.000	0.000
441	A	451	VAL	0	0.058	0.027	42.503	0.003	0.003	0.000	0.000	0.000	0.000
442	A	452	THR	0	-0.093	-0.067	45.115	0.001	0.001	0.000	0.000	0.000	0.000
443	A	453	ASP	-1	-0.826	-0.906	47.835	-0.015	-0.015	0.000	0.000	0.000	0.000
444	A	454	SER	0	-0.063	-0.024	50.497	0.001	0.001	0.000	0.000	0.000	0.000
445	A	455	THR	0	0.010	-0.030	49.966	0.000	0.000	0.000	0.000	0.000	0.000
446	A	456	LEU	0	0.005	0.007	49.725	0.001	0.001	0.000	0.000	0.000	0.000
447	A	457	ARG	1	0.965	0.977	45.560	0.014	0.014	0.000	0.000	0.000	0.000
448	A	458	ARG	1	0.863	0.971	44.898	0.002	0.002	0.000	0.000	0.000	0.000
449	A	459	ARG	1	0.858	0.904	37.904	0.003	0.003	0.000	0.000	0.000	0.000
450	A	460	SER	0	-0.012	0.000	41.324	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	461	LYS	1	0.885	0.934	35.878	-0.005	-0.005	0.000	0.000	0.000	0.000
452	A	462	PRO	0	-0.016	-0.014	33.422	0.003	0.003	0.000	0.000	0.000	0.000
453	A	463	GLU	-1	-0.942	-0.960	34.360	0.053	0.053	0.000	0.000	0.000	0.000
454	A	464	ARG	1	0.745	0.870	27.410	-0.041	-0.041	0.000	0.000	0.000	0.000
455	A	465	LYS	1	0.885	0.967	24.535	-0.148	-0.148	0.000	0.000	0.000	0.000
456	A	466	GLU	-1	-0.927	-0.956	30.039	0.085	0.085	0.000	0.000	0.000	0.000
457	A	467	ARG	1	0.972	0.973	27.490	-0.075	-0.075	0.000	0.000	0.000	0.000
458	A	468	ILE	0	-0.007	-0.007	26.327	0.001	0.001	0.000	0.000	0.000	0.000
459	A	469	SER	0	-0.032	-0.020	27.881	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	470	GLU	-1	-0.897	-0.938	25.592	0.112	0.112	0.000	0.000	0.000	0.000
461	A	471	GLN	0	-0.048	-0.017	27.844	-0.005	-0.005	0.000	0.000	0.000	0.000
462	A	472	THR	0	-0.020	-0.010	27.523	0.000	0.000	0.000	0.000	0.000	0.000
463	A	473	TYR	0	-0.019	-0.014	26.352	-0.007	-0.007	0.000	0.000	0.000	0.000
464	A	474	GLN	0	0.024	0.005	30.293	-0.006	-0.006	0.000	0.000	0.000	0.000
465	A	475	LEU	0	-0.015	-0.012	32.257	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	476	SER	0	-0.045	-0.030	27.185	-0.007	-0.007	0.000	0.000	0.000	0.000
467	A	477	ARG	1	0.914	0.959	28.321	-0.015	-0.015	0.000	0.000	0.000	0.000
468	A	478	TRP	0	-0.018	-0.002	27.053	0.010	0.010	0.000	0.000	0.000	0.000
469	A	479	THR	0	-0.002	0.001	24.043	0.003	0.003	0.000	0.000	0.000	0.000
470	A	480	PRO	0	-0.015	-0.007	22.716	0.001	0.001	0.000	0.000	0.000	0.000
471	A	481	ILE	0	0.053	0.016	25.048	0.014	0.014	0.000	0.000	0.000	0.000
472	A	482	ILE	0	0.008	-0.002	20.336	0.010	0.010	0.000	0.000	0.000	0.000
473	A	483	LYS	1	0.922	0.941	19.890	-0.118	-0.118	0.000	0.000	0.000	0.000
474	A	484	ASP	-1	-0.758	-0.867	22.133	0.091	0.091	0.000	0.000	0.000	0.000
475	A	485	ILE	0	-0.012	0.000	22.767	0.011	0.011	0.000	0.000	0.000	0.000
476	A	486	MET	0	-0.076	-0.023	18.023	0.009	0.009	0.000	0.000	0.000	0.000
477	A	487	GLU	-1	-0.870	-0.947	20.233	0.193	0.193	0.000	0.000	0.000	0.000
478	A	488	ASP	-1	-0.858	-0.932	21.768	0.126	0.126	0.000	0.000	0.000	0.000
479	A	489	THR	0	-0.110	-0.054	20.070	0.015	0.015	0.000	0.000	0.000	0.000
480	A	490	ILE	0	-0.023	-0.006	16.793	0.017	0.017	0.000	0.000	0.000	0.000
481	A	491	GLU	-1	-0.974	-0.988	20.557	0.217	0.217	0.000	0.000	0.000	0.000
482	A	492	ASP	-1	-0.995	-0.991	23.420	0.133	0.133	0.000	0.000	0.000	0.000
483	A	493	LYS	1	0.906	0.952	25.179	-0.166	-0.166	0.000	0.000	0.000	0.000
484	A	494	LEU	0	-0.009	0.016	24.370	-0.013	-0.013	0.000	0.000	0.000	0.000
485	A	495	ASP	-1	-0.800	-0.900	27.581	0.051	0.051	0.000	0.000	0.000	0.000
486	A	496	THR	0	0.000	-0.025	28.917	-0.005	-0.005	0.000	0.000	0.000	0.000
487	A	497	LYS	1	0.841	0.936	30.895	-0.046	-0.046	0.000	0.000	0.000	0.000
488	A	498	HIS	0	-0.016	-0.017	31.928	-0.011	-0.011	0.000	0.000	0.000	0.000
489	A	499	TYR	0	0.011	0.013	26.688	-0.013	-0.013	0.000	0.000	0.000	0.000
490	A	500	PRO	0	0.008	0.018	27.994	0.012	0.012	0.000	0.000	0.000	0.000
491	A	501	TYR	0	0.030	0.000	23.968	-0.003	-0.003	0.000	0.000	0.000	0.000
492	A	502	ILE	0	0.050	0.009	26.482	-0.007	-0.007	0.000	0.000	0.000	0.000
493	A	503	SER	0	-0.007	0.025	27.928	0.001	0.001	0.000	0.000	0.000	0.000
494	A	504	THR	0	-0.010	-0.019	28.402	0.005	0.005	0.000	0.000	0.000	0.000
495	A	505	ARG	1	0.965	1.000	27.202	-0.076	-0.076	0.000	0.000	0.000	0.000
496	A	532	ARG	1	0.946	0.962	2.005	-21.560	-20.491	4.530	-2.194	-3.405	0.022
497	A	533	SER	0	-0.094	-0.051	5.905	-0.218	-0.218	0.000	0.000	0.000	0.000
498	A	534	GLY	0	0.094	0.044	7.599	-0.169	-0.169	0.000	0.000	0.000	0.000
499	A	535	PRO	0	-0.062	-0.010	10.472	-0.067	-0.067	0.000	0.000	0.000	0.000
500	A	536	ARG	1	0.896	0.927	4.921	-0.586	-0.586	0.000	0.000	0.000	0.000
501	A	537	LEU	0	-0.019	-0.002	12.111	-0.074	-0.074	0.000	0.000	0.000	0.000
502	A	538	ILE	0	-0.007	-0.008	12.203	-0.022	-0.022	0.000	0.000	0.000	0.000
503	A	539	ILE	0	0.021	0.002	15.241	0.003	0.003	0.000	0.000	0.000	0.000
504	A	540	PHE	0	0.013	0.003	17.688	-0.046	-0.046	0.000	0.000	0.000	0.000
505	A	541	ILE	0	0.001	0.011	20.038	0.025	0.025	0.000	0.000	0.000	0.000
506	A	542	LEU	0	0.020	0.028	23.119	-0.024	-0.024	0.000	0.000	0.000	0.000
507	A	543	GLY	0	0.020	-0.006	25.591	0.014	0.014	0.000	0.000	0.000	0.000
508	A	544	GLY	0	-0.005	0.002	23.713	0.007	0.007	0.000	0.000	0.000	0.000
509	A	545	VAL	0	0.030	0.014	19.139	0.018	0.018	0.000	0.000	0.000	0.000
510	A	546	SER	0	0.039	0.017	22.067	-0.019	-0.019	0.000	0.000	0.000	0.000
511	A	547	LEU	0	0.077	0.012	19.162	0.006	0.006	0.000	0.000	0.000	0.000
512	A	548	ASN	0	-0.036	-0.016	19.333	-0.007	-0.007	0.000	0.000	0.000	0.000
513	A	549	GLU	-1	-0.735	-0.852	20.332	-0.045	-0.045	0.000	0.000	0.000	0.000
514	A	550	MET	0	-0.034	0.000	15.605	0.009	0.009	0.000	0.000	0.000	0.000
515	A	551	ARG	1	0.874	0.938	15.222	0.004	0.004	0.000	0.000	0.000	0.000
516	A	552	CYS	0	-0.039	-0.012	16.131	0.041	0.041	0.000	0.000	0.000	0.000
517	A	553	ALA	0	0.046	0.028	13.480	0.047	0.047	0.000	0.000	0.000	0.000
518	A	554	TYR	0	-0.013	-0.010	8.823	0.060	0.060	0.000	0.000	0.000	0.000
519	A	555	GLU	-1	-0.847	-0.928	12.824	0.178	0.178	0.000	0.000	0.000	0.000
520	A	556	VAL	0	0.032	0.012	15.876	0.048	0.048	0.000	0.000	0.000	0.000
521	A	557	THR	0	-0.049	-0.032	9.340	0.056	0.056	0.000	0.000	0.000	0.000
522	A	558	GLN	0	-0.045	-0.036	9.321	0.133	0.133	0.000	0.000	0.000	0.000
523	A	559	ALA	0	-0.023	0.012	13.253	0.023	0.023	0.000	0.000	0.000	0.000
524	A	560	ASN	0	0.021	0.011	15.286	0.091	0.091	0.000	0.000	0.000	0.000
525	A	561	GLY	0	0.028	0.018	13.429	-0.016	-0.016	0.000	0.000	0.000	0.000
526	A	562	LYS	1	0.880	0.934	12.566	-0.355	-0.355	0.000	0.000	0.000	0.000
527	A	563	TRP	0	-0.038	-0.019	12.137	0.101	0.101	0.000	0.000	0.000	0.000
528	A	564	GLU	-1	-0.845	-0.917	6.407	1.397	1.397	0.000	0.000	0.000	0.000
529	A	565	VAL	0	-0.016	-0.007	10.874	-0.118	-0.118	0.000	0.000	0.000	0.000
530	A	566	LEU	0	-0.015	0.017	8.555	-0.094	-0.094	0.000	0.000	0.000	0.000
531	A	567	ILE	0	0.028	0.017	12.521	0.031	0.031	0.000	0.000	0.000	0.000
532	A	568	GLY	0	0.068	0.004	14.974	-0.082	-0.082	0.000	0.000	0.000	0.000
533	A	569	SER	0	-0.057	-0.034	16.888	0.049	0.049	0.000	0.000	0.000	0.000
534	A	570	THR	0	0.022	-0.010	19.321	-0.031	-0.031	0.000	0.000	0.000	0.000
535	A	571	HIS	0	-0.013	0.006	21.137	-0.027	-0.027	0.000	0.000	0.000	0.000
536	A	572	ILE	0	0.082	0.044	17.650	0.015	0.015	0.000	0.000	0.000	0.000
537	A	573	LEU	0	-0.097	-0.042	21.723	0.005	0.005	0.000	0.000	0.000	0.000
538	A	574	THR	0	0.051	0.020	24.026	-0.003	-0.003	0.000	0.000	0.000	0.000
539	A	575	PRO	0	0.056	0.029	26.680	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	576	GLN	0	0.040	0.027	29.933	0.006	0.006	0.000	0.000	0.000	0.000
541	A	577	LYS	1	0.938	0.973	24.919	0.189	0.189	0.000	0.000	0.000	0.000
542	A	578	LEU	0	-0.010	0.000	29.418	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	579	LEU	0	0.008	-0.003	30.965	0.004	0.004	0.000	0.000	0.000	0.000
544	A	580	ASP	-1	-0.814	-0.889	33.184	-0.095	-0.095	0.000	0.000	0.000	0.000
545	A	581	THR	0	-0.134	-0.074	30.599	0.002	0.002	0.000	0.000	0.000	0.000
546	A	582	LEU	0	0.026	0.007	33.897	0.002	0.002	0.000	0.000	0.000	0.000
547	A	583	LYS	1	0.896	0.978	36.248	0.074	0.074	0.000	0.000	0.000	0.000
548	A	584	LYS	1	0.922	0.956	33.543	0.115	0.115	0.000	0.000	0.000	0.000
549	A	585	LEU	0	0.011	0.020	34.858	0.001	0.001	0.000	0.000	0.000	0.000
550	A	586	ASN	0	-0.030	-0.014	38.444	-0.003	-0.003	0.000	0.000	0.000	0.000
551	A	587	LYS	1	0.956	0.976	40.655	0.074	0.074	0.000	0.000	0.000	0.000
552	A	588	THR	0	0.008	-0.003	42.527	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	589	ASP	-1	-0.947	-0.948	39.043	-0.092	-0.092	0.000	0.000	0.000	0.000
554	A	590	GLU	-1	-0.953	-0.989	40.939	-0.075	-0.075	0.000	0.000	0.000	0.000
555	A	591	GLU	-1	-0.985	-0.964	42.618	-0.079	-0.079	0.000	0.000	0.000	0.000
556	A	592	ILE	0	-0.100	-0.065	37.986	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ILE)