FMO DATABASE

FMODB ID: MNJYZ

Calculation Name: 3PUJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PUJ

Chain ID: A

ChEMBL ID:

UniProt ID: P70452

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	533
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11235714.952173
FMO2-HF: Nuclear repulsion	11020546.054576
FMO2-HF: Total energy	-215168.897597
FMO2-MP2: Total energy	-215791.2543

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:3:PRO)

Summations of interaction energy for fragment #1(A:3:PRO)

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.
-7.95	-0.616	2.047	-3.695	-5.686	-0.015

Interaction energy analysis for fragmet #1(A:3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / 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	5	GLY	0	0.008	0.021	3.804	-2.155	0.762	-0.033	-1.469	-1.415	0.005
4	A	6	LEU	0	0.054	0.025	5.560	0.133	0.133	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.841	0.926	8.248	0.533	0.533	0.000	0.000	0.000	0.000
6	A	8	ALA	0	-0.007	0.002	8.148	0.087	0.087	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.037	0.026	7.523	0.114	0.114	0.000	0.000	0.000	0.000
8	A	10	VAL	0	0.033	-0.003	10.274	0.101	0.101	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.042	0.020	13.146	0.064	0.064	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.972	-0.984	11.728	-0.403	-0.403	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.885	0.939	13.752	0.331	0.331	0.000	0.000	0.000	0.000
12	A	14	ILE	0	0.054	0.033	16.768	0.041	0.041	0.000	0.000	0.000	0.000
13	A	15	MET	0	0.033	0.002	18.500	0.035	0.035	0.000	0.000	0.000	0.000
14	A	16	HIS	0	-0.097	-0.050	19.093	0.039	0.039	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.882	-0.936	18.676	-0.176	-0.176	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.025	0.008	21.594	0.012	0.012	0.000	0.000	0.000	0.000
17	A	19	ILE	0	0.015	0.011	23.109	0.015	0.015	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.875	0.927	21.479	0.153	0.153	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.866	0.944	23.798	0.147	0.147	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.054	-0.028	26.603	0.012	0.012	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.903	0.944	28.044	0.096	0.096	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.883	0.964	29.974	0.069	0.069	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.928	0.969	28.416	0.089	0.089	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.030	0.020	34.574	0.004	0.004	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.946	-0.978	36.056	-0.059	-0.059	0.000	0.000	0.000	0.000
26	A	28	TRP	0	-0.023	-0.006	31.761	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.805	0.905	32.380	0.078	0.078	0.000	0.000	0.000	0.000
28	A	30	VAL	0	0.019	0.015	32.971	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.000	0.006	25.768	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.003	0.003	30.465	0.001	0.001	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.037	0.019	25.964	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.758	-0.834	27.003	-0.123	-0.123	0.000	0.000	0.000	0.000
33	A	35	GLN	0	0.004	0.001	26.261	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	36	LEU	0	0.074	0.038	20.768	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	37	SER	0	0.064	0.003	22.344	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	38	MET	0	-0.003	0.018	22.568	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.840	0.898	21.417	0.157	0.157	0.000	0.000	0.000	0.000
38	A	40	MET	0	0.005	-0.009	17.560	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.027	-0.016	18.007	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	42	SER	0	-0.035	-0.037	19.017	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	43	SER	0	-0.019	0.012	14.531	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	44	CYS	0	-0.066	-0.026	13.756	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	45	CYS	0	-0.040	-0.009	15.081	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.859	0.921	16.554	0.221	0.221	0.000	0.000	0.000	0.000
45	A	47	MET	0	0.045	0.013	20.163	0.010	0.010	0.000	0.000	0.000	0.000
46	A	48	THR	0	-0.008	-0.015	23.511	0.008	0.008	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.853	-0.925	19.957	-0.159	-0.159	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.013	-0.007	22.415	0.007	0.007	0.000	0.000	0.000	0.000
49	A	51	MET	0	-0.087	-0.013	24.870	0.008	0.008	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.045	-0.027	26.354	0.012	0.012	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.908	-0.948	24.428	-0.106	-0.106	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.005	0.018	27.682	0.001	0.001	0.000	0.000	0.000	0.000
53	A	55	ILE	0	-0.025	-0.018	27.630	0.001	0.001	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.022	-0.010	30.687	0.002	0.002	0.000	0.000	0.000	0.000
55	A	57	ILE	0	0.005	-0.007	32.958	0.002	0.002	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.036	0.016	27.399	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.840	-0.891	30.768	-0.072	-0.072	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.756	-0.865	31.351	-0.102	-0.102	0.000	0.000	0.000	0.000
59	A	61	ILE	0	0.037	0.007	32.114	0.006	0.006	0.000	0.000	0.000	0.000
60	A	62	ASN	0	-0.075	-0.042	31.787	0.009	0.009	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.862	0.927	32.366	0.094	0.094	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.946	0.963	37.341	0.052	0.052	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.777	0.862	35.780	0.074	0.074	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.925	-0.965	40.326	-0.050	-0.050	0.000	0.000	0.000	0.000
65	A	67	PRO	0	-0.018	-0.008	41.995	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	68	LEU	0	0.010	0.013	38.700	0.002	0.002	0.000	0.000	0.000	0.000
67	A	69	PRO	0	0.060	0.017	41.522	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.045	-0.017	43.656	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.021	0.008	37.813	0.000	0.000	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.815	-0.881	36.487	-0.062	-0.062	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.047	0.034	34.492	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.023	-0.023	28.170	0.002	0.002	0.000	0.000	0.000	0.000
73	A	75	TYR	0	-0.033	-0.040	30.250	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.024	0.012	22.540	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	77	ILE	0	-0.031	-0.019	26.778	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	78	THR	0	0.031	0.002	24.693	0.000	0.000	0.000	0.000	0.000	0.000
77	A	79	PRO	0	-0.030	0.000	26.314	0.009	0.009	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.020	-0.015	29.554	0.008	0.008	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.847	-0.941	31.286	-0.067	-0.067	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.938	0.969	33.966	0.086	0.086	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.014	-0.008	30.318	0.005	0.005	0.000	0.000	0.000	0.000
82	A	84	VAL	0	0.049	0.023	32.570	0.003	0.003	0.000	0.000	0.000	0.000
83	A	85	HIS	0	-0.040	-0.034	34.862	0.003	0.003	0.000	0.000	0.000	0.000
84	A	86	SER	0	-0.062	-0.048	35.923	0.004	0.004	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.003	0.011	33.697	0.002	0.002	0.000	0.000	0.000	0.000
86	A	88	ILE	0	0.005	-0.004	36.933	0.004	0.004	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.113	-0.061	39.978	0.004	0.004	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.756	-0.833	37.866	-0.068	-0.068	0.000	0.000	0.000	0.000
89	A	91	PHE	0	-0.040	-0.024	37.988	0.002	0.002	0.000	0.000	0.000	0.000
90	A	92	LYS	1	0.958	0.987	43.141	0.052	0.052	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.913	-0.963	46.154	-0.040	-0.040	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.025	-0.029	47.512	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	95	PRO	0	-0.038	-0.018	48.186	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.011	-0.006	47.911	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.003	0.027	43.685	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.881	0.940	40.131	0.063	0.063	0.000	0.000	0.000	0.000
97	A	99	TYR	0	-0.027	-0.033	36.762	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.828	0.924	40.657	0.056	0.056	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.023	-0.025	38.451	0.001	0.001	0.000	0.000	0.000	0.000
100	A	102	ALA	0	0.026	0.015	35.372	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	103	HIS	0	-0.039	-0.032	30.941	0.006	0.006	0.000	0.000	0.000	0.000
102	A	104	VAL	0	0.034	0.016	30.547	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	105	PHE	0	-0.012	-0.008	25.235	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	PHE	0	0.022	0.015	26.517	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	THR	0	0.032	-0.019	22.093	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.771	-0.827	21.687	-0.165	-0.165	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.052	0.023	23.790	0.005	0.005	0.000	0.000	0.000	0.000
108	A	110	CYS	0	-0.064	-0.022	26.547	0.001	0.001	0.000	0.000	0.000	0.000
109	A	111	PRO	0	0.030	0.018	30.027	0.005	0.005	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.815	-0.908	32.670	-0.069	-0.069	0.000	0.000	0.000	0.000
111	A	113	ALA	0	-0.040	-0.012	35.629	0.003	0.003	0.000	0.000	0.000	0.000
112	A	114	LEU	0	0.064	0.027	33.432	0.003	0.003	0.000	0.000	0.000	0.000
113	A	115	PHE	0	0.022	0.009	33.486	0.002	0.002	0.000	0.000	0.000	0.000
114	A	116	ASN	0	-0.046	-0.043	35.980	0.004	0.004	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.942	-0.949	39.405	-0.057	-0.057	0.000	0.000	0.000	0.000
116	A	118	LEU	0	0.011	0.007	35.041	0.002	0.002	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.006	0.021	38.611	0.002	0.002	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.942	0.968	40.627	0.047	0.047	0.000	0.000	0.000	0.000
119	A	121	SER	0	-0.036	-0.023	40.724	0.002	0.002	0.000	0.000	0.000	0.000
120	A	122	ARG	1	0.972	0.958	43.276	0.043	0.043	0.000	0.000	0.000	0.000
121	A	123	ALA	0	0.105	0.051	39.254	0.001	0.001	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.024	0.001	39.202	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	125	LYS	1	0.802	0.904	40.288	0.050	0.050	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.015	0.003	40.086	0.002	0.002	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.006	0.009	34.585	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.802	0.886	35.325	0.063	0.063	0.000	0.000	0.000	0.000
127	A	129	THR	0	-0.054	-0.037	30.222	0.000	0.000	0.000	0.000	0.000	0.000
128	A	130	LEU	0	0.038	0.032	30.314	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	131	THR	0	-0.035	-0.016	24.996	0.002	0.002	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.805	-0.898	25.174	-0.115	-0.115	0.000	0.000	0.000	0.000
131	A	133	ILE	0	-0.053	-0.044	20.015	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	ASN	0	-0.012	-0.006	19.664	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	135	ILE	0	-0.022	-0.013	15.824	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.014	-0.004	18.216	0.015	0.015	0.000	0.000	0.000	0.000
135	A	137	PHE	0	0.003	-0.006	12.197	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.006	0.017	16.034	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	139	PRO	0	0.010	0.005	11.314	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	140	TYR	0	-0.037	-0.036	12.401	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.789	-0.865	8.937	-0.389	-0.389	0.000	0.000	0.000	0.000
140	A	142	SER	0	-0.069	-0.063	4.008	-0.216	-0.092	-0.001	-0.017	-0.106	0.000
141	A	143	GLN	0	-0.021	-0.041	2.929	-2.419	-0.818	0.499	-0.752	-1.348	-0.007
142	A	144	VAL	0	0.001	0.011	5.861	0.158	0.158	0.000	0.000	0.000	0.000
143	A	145	TYR	0	-0.031	-0.015	9.666	0.028	0.028	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.018	-0.009	12.489	0.048	0.048	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.034	-0.022	16.225	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.856	-0.903	19.227	-0.150	-0.150	0.000	0.000	0.000	0.000
147	A	149	SER	0	0.056	0.015	21.410	0.008	0.008	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.029	0.031	24.515	0.004	0.004	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.912	-0.956	25.526	-0.093	-0.093	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.048	-0.048	25.341	0.006	0.006	0.000	0.000	0.000	0.000
151	A	153	PHE	0	0.017	0.013	25.967	0.003	0.003	0.000	0.000	0.000	0.000
152	A	154	GLN	0	0.061	0.021	27.852	0.004	0.004	0.000	0.000	0.000	0.000
153	A	155	SER	0	-0.109	-0.063	31.020	0.007	0.007	0.000	0.000	0.000	0.000
154	A	156	PHE	0	-0.045	-0.018	27.492	0.000	0.000	0.000	0.000	0.000	0.000
155	A	157	TYR	0	0.034	0.010	26.412	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.021	-0.002	31.925	0.006	0.006	0.000	0.000	0.000	0.000
157	A	159	PRO	0	-0.035	-0.021	35.204	0.000	0.000	0.000	0.000	0.000	0.000
158	A	160	HIS	0	-0.013	-0.003	38.304	0.001	0.001	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.860	0.922	35.593	0.067	0.067	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.088	0.045	35.797	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	163	GLN	0	-0.057	-0.031	36.451	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.025	-0.018	33.065	0.001	0.001	0.000	0.000	0.000	0.000
163	A	165	LYS	1	0.900	0.929	31.693	0.062	0.062	0.000	0.000	0.000	0.000
164	A	166	ASN	0	-0.025	-0.010	30.800	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	167	PRO	0	0.078	0.037	30.897	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	168	ILE	0	-0.006	0.006	27.246	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.027	-0.011	26.260	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.902	-0.952	26.078	-0.090	-0.090	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.783	0.855	24.441	0.133	0.133	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.014	-0.016	22.111	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.030	0.015	21.634	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	174	GLU	-1	-0.828	-0.893	21.704	-0.127	-0.127	0.000	0.000	0.000	0.000
173	A	175	GLN	0	-0.063	-0.035	19.956	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	ILE	0	0.022	0.017	16.844	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.020	0.018	16.738	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	178	THR	0	-0.028	-0.033	17.347	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.014	0.027	10.773	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	180	CYS	0	0.015	0.004	13.065	-0.036	-0.036	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.059	0.011	13.960	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	182	THR	0	-0.050	-0.032	12.058	0.003	0.003	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.073	-0.025	7.855	-0.038	-0.038	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.840	0.896	11.178	0.177	0.177	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.827	-0.895	9.845	-0.259	-0.259	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.044	-0.056	13.603	0.006	0.006	0.000	0.000	0.000	0.000
185	A	187	PRO	0	-0.020	0.014	14.355	0.018	0.018	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.025	0.018	16.362	0.007	0.007	0.000	0.000	0.000	0.000
187	A	189	VAL	0	0.021	0.014	18.479	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	190	ARG	1	0.855	0.921	19.912	0.069	0.069	0.000	0.000	0.000	0.000
189	A	191	TYR	0	0.014	0.007	20.973	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	192	ARG	1	0.832	0.882	23.094	0.078	0.078	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.015	-0.004	24.719	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.943	-0.951	28.227	-0.045	-0.045	0.000	0.000	0.000	0.000
193	A	195	TYR	0	0.007	0.014	27.631	0.004	0.004	0.000	0.000	0.000	0.000
194	A	196	LYS	1	0.987	0.971	28.709	0.041	0.041	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.796	-0.882	28.841	-0.073	-0.073	0.000	0.000	0.000	0.000
196	A	198	ASN	0	-0.011	-0.023	24.747	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	199	ALA	0	0.027	0.016	25.564	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.034	-0.013	27.632	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	201	LEU	0	0.005	0.016	22.112	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	202	ALA	0	0.016	0.009	23.244	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	203	GLN	0	-0.044	-0.032	24.291	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	LEU	0	0.010	0.001	26.488	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	205	ILE	0	-0.022	-0.017	19.901	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	206	GLN	0	-0.039	-0.025	22.725	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.839	-0.910	23.858	-0.080	-0.080	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.810	0.880	23.243	0.108	0.108	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.023	-0.014	18.183	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.822	-0.889	21.934	-0.087	-0.087	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.041	-0.008	24.749	0.005	0.005	0.000	0.000	0.000	0.000
210	A	212	TYR	0	0.018	-0.018	20.552	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	213	LYS	1	0.831	0.933	20.247	0.088	0.088	0.000	0.000	0.000	0.000
212	A	214	ALA	0	-0.065	-0.037	22.528	0.004	0.004	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-1.004	-0.971	24.013	-0.098	-0.098	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.743	-0.840	19.086	-0.130	-0.130	0.000	0.000	0.000	0.000
215	A	217	PRO	0	0.028	-0.004	21.316	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	218	THR	0	-0.100	-0.060	19.019	0.001	0.001	0.000	0.000	0.000	0.000
217	A	219	MET	0	-0.045	0.010	16.610	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	220	GLY	0	0.032	0.011	15.547	0.010	0.010	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.969	-0.974	16.522	-0.032	-0.032	0.000	0.000	0.000	0.000
220	A	222	GLY	0	0.017	-0.007	15.281	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	223	PRO	0	-0.065	-0.034	14.160	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	224	ASP	-1	-0.764	-0.900	10.373	0.185	0.185	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.810	0.895	10.699	0.237	0.237	0.000	0.000	0.000	0.000
224	A	226	ALA	0	0.014	0.029	13.100	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	227	ARG	1	0.871	0.931	13.190	-0.075	-0.075	0.000	0.000	0.000	0.000
226	A	228	SER	0	0.010	0.002	11.668	0.006	0.006	0.000	0.000	0.000	0.000
227	A	229	GLN	0	0.009	0.003	13.265	0.023	0.023	0.000	0.000	0.000	0.000
228	A	230	LEU	0	0.001	0.002	13.958	-0.041	-0.041	0.000	0.000	0.000	0.000
229	A	231	LEU	0	0.001	0.013	15.914	0.027	0.027	0.000	0.000	0.000	0.000
230	A	232	ILE	0	-0.017	-0.011	17.495	-0.019	-0.019	0.000	0.000	0.000	0.000
231	A	233	LEU	0	0.004	-0.001	18.057	0.018	0.018	0.000	0.000	0.000	0.000
232	A	234	ASP	-1	-0.735	-0.829	21.524	-0.090	-0.090	0.000	0.000	0.000	0.000
233	A	235	ARG	1	0.782	0.862	19.350	0.132	0.132	0.000	0.000	0.000	0.000
234	A	236	GLY	0	0.040	0.015	23.917	0.004	0.004	0.000	0.000	0.000	0.000
235	A	237	PHE	0	-0.074	-0.053	19.307	0.006	0.006	0.000	0.000	0.000	0.000
236	A	238	ASP	-1	-0.747	-0.860	21.899	-0.065	-0.065	0.000	0.000	0.000	0.000
237	A	239	PRO	0	-0.010	-0.007	23.804	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	240	SER	0	0.030	0.014	25.685	0.002	0.002	0.000	0.000	0.000	0.000
239	A	241	SER	0	-0.023	-0.031	20.629	0.003	0.003	0.000	0.000	0.000	0.000
240	A	242	PRO	0	-0.027	-0.020	22.112	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	243	VAL	0	-0.038	-0.026	23.359	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.028	-0.001	24.171	0.007	0.007	0.000	0.000	0.000	0.000
243	A	245	HIS	0	-0.025	-0.026	24.648	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	246	GLU	-1	-0.826	-0.891	20.226	-0.054	-0.054	0.000	0.000	0.000	0.000
245	A	247	LEU	0	0.026	-0.006	21.841	0.000	0.000	0.000	0.000	0.000	0.000
246	A	248	THR	0	-0.016	0.007	16.542	0.005	0.005	0.000	0.000	0.000	0.000
247	A	249	PHE	0	0.021	0.006	16.930	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	250	GLN	0	0.011	0.017	13.287	0.002	0.002	0.000	0.000	0.000	0.000
249	A	251	ALA	0	-0.016	-0.014	17.515	0.001	0.001	0.000	0.000	0.000	0.000
250	A	252	MET	0	-0.008	0.023	19.345	0.005	0.005	0.000	0.000	0.000	0.000
251	A	253	SER	0	0.019	-0.020	20.241	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	254	TYR	0	-0.085	-0.083	18.094	0.002	0.002	0.000	0.000	0.000	0.000
253	A	255	ASP	-1	-0.880	-0.897	22.494	-0.066	-0.066	0.000	0.000	0.000	0.000
254	A	256	LEU	0	-0.029	-0.026	24.898	0.005	0.005	0.000	0.000	0.000	0.000
255	A	257	LEU	0	-0.036	-0.018	24.756	0.004	0.004	0.000	0.000	0.000	0.000
256	A	258	PRO	0	-0.007	0.002	26.628	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	259	ILE	0	-0.073	-0.040	21.617	0.000	0.000	0.000	0.000	0.000	0.000
258	A	260	GLU	-1	-0.853	-0.934	24.953	-0.112	-0.112	0.000	0.000	0.000	0.000
259	A	261	ASN	0	-0.085	-0.047	22.618	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	262	ASP	-1	-0.801	-0.853	18.319	-0.205	-0.205	0.000	0.000	0.000	0.000
261	A	263	VAL	0	-0.033	0.004	20.537	0.002	0.002	0.000	0.000	0.000	0.000
262	A	264	TYR	0	-0.014	-0.046	23.192	0.006	0.006	0.000	0.000	0.000	0.000
263	A	265	LYS	1	0.942	0.973	24.795	0.070	0.070	0.000	0.000	0.000	0.000
264	A	266	TYR	0	-0.005	-0.004	26.056	0.005	0.005	0.000	0.000	0.000	0.000
265	A	267	GLU	-1	-0.922	-0.969	30.302	-0.033	-0.033	0.000	0.000	0.000	0.000
266	A	268	THR	0	-0.060	-0.024	32.975	0.004	0.004	0.000	0.000	0.000	0.000
267	A	276	VAL	0	-0.033	-0.040	32.111	0.001	0.001	0.000	0.000	0.000	0.000
268	A	277	LYS	1	0.906	0.980	28.041	0.039	0.039	0.000	0.000	0.000	0.000
269	A	278	GLU	-1	-0.897	-0.965	27.025	-0.075	-0.075	0.000	0.000	0.000	0.000
270	A	279	VAL	0	-0.050	-0.011	20.857	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	280	LEU	0	0.005	0.001	18.719	0.002	0.002	0.000	0.000	0.000	0.000
272	A	281	LEU	0	-0.038	-0.010	17.463	0.000	0.000	0.000	0.000	0.000	0.000
273	A	282	ASP	-1	-0.808	-0.928	14.430	-0.273	-0.273	0.000	0.000	0.000	0.000
274	A	283	GLU	-1	-0.807	-0.895	7.842	-0.706	-0.706	0.000	0.000	0.000	0.000
275	A	284	ASP	-1	-0.796	-0.872	11.637	-0.231	-0.231	0.000	0.000	0.000	0.000
276	A	285	ASP	-1	-0.858	-0.915	14.265	-0.070	-0.070	0.000	0.000	0.000	0.000
277	A	286	ASP	-1	-0.842	-0.946	12.255	-0.135	-0.135	0.000	0.000	0.000	0.000
278	A	287	LEU	0	-0.057	-0.024	12.714	0.022	0.022	0.000	0.000	0.000	0.000
279	A	288	TRP	0	0.051	0.018	13.569	0.034	0.034	0.000	0.000	0.000	0.000
280	A	289	ILE	0	-0.040	-0.008	8.176	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	290	ALA	0	-0.052	-0.015	10.204	0.017	0.017	0.000	0.000	0.000	0.000
282	A	291	LEU	0	-0.035	-0.032	11.957	0.037	0.037	0.000	0.000	0.000	0.000
283	A	292	ARG	1	0.817	0.915	7.555	0.430	0.430	0.000	0.000	0.000	0.000
284	A	293	HIS	0	0.024	0.001	8.840	0.058	0.058	0.000	0.000	0.000	0.000
285	A	294	LYS	1	0.849	0.935	13.000	-0.085	-0.085	0.000	0.000	0.000	0.000
286	A	295	HIS	0	0.045	0.002	15.674	-0.020	-0.020	0.000	0.000	0.000	0.000
287	A	296	ILE	0	0.006	-0.004	19.209	0.007	0.007	0.000	0.000	0.000	0.000
288	A	297	ALA	0	-0.023	-0.002	21.849	0.002	0.002	0.000	0.000	0.000	0.000
289	A	298	GLU	-1	-0.939	-0.978	17.668	0.078	0.078	0.000	0.000	0.000	0.000
290	A	299	VAL	0	0.014	0.019	18.738	0.010	0.010	0.000	0.000	0.000	0.000
291	A	300	SER	0	0.030	0.018	20.452	0.006	0.006	0.000	0.000	0.000	0.000
292	A	301	GLN	0	0.012	-0.007	22.140	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	302	GLU	-1	-0.803	-0.883	16.087	0.143	0.143	0.000	0.000	0.000	0.000
294	A	303	VAL	0	0.052	0.022	19.075	0.007	0.007	0.000	0.000	0.000	0.000
295	A	304	THR	0	-0.043	-0.030	20.640	0.000	0.000	0.000	0.000	0.000	0.000
296	A	305	ARG	1	0.829	0.902	17.742	-0.121	-0.121	0.000	0.000	0.000	0.000
297	A	306	SER	0	0.033	0.039	17.537	0.013	0.013	0.000	0.000	0.000	0.000
298	A	307	LEU	0	0.053	0.039	19.369	0.001	0.001	0.000	0.000	0.000	0.000
299	A	308	LYS	1	0.901	0.958	22.939	-0.095	-0.095	0.000	0.000	0.000	0.000
300	A	309	ASP	-1	-0.898	-0.944	17.603	0.153	0.153	0.000	0.000	0.000	0.000
301	A	310	PHE	0	-0.029	0.000	20.102	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	311	SER	0	-0.068	-0.061	21.427	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	312	SER	0	-0.006	0.008	22.260	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	313	SER	0	0.019	0.024	21.015	0.001	0.001	0.000	0.000	0.000	0.000
305	A	314	LYS	1	0.805	0.897	23.140	-0.048	-0.048	0.000	0.000	0.000	0.000
306	A	324	MET	0	0.042	0.016	34.856	0.000	0.000	0.000	0.000	0.000	0.000
307	A	325	ARG	1	0.967	0.969	40.337	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	326	ASP	-1	-0.791	-0.874	35.853	0.001	0.001	0.000	0.000	0.000	0.000
309	A	327	LEU	0	-0.019	-0.030	36.657	0.000	0.000	0.000	0.000	0.000	0.000
310	A	328	SER	0	-0.030	-0.018	36.703	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	329	GLN	0	0.012	-0.013	31.907	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	330	MET	0	-0.026	-0.007	31.801	0.000	0.000	0.000	0.000	0.000	0.000
313	A	331	LEU	0	0.038	0.021	32.715	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	332	LYS	1	0.913	0.958	28.705	0.013	0.013	0.000	0.000	0.000	0.000
315	A	333	LYS	1	0.975	0.981	26.640	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	334	MET	0	0.003	0.018	28.078	0.001	0.001	0.000	0.000	0.000	0.000
317	A	335	PRO	0	0.041	0.021	28.639	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	336	GLN	0	-0.010	-0.021	24.001	0.003	0.003	0.000	0.000	0.000	0.000
319	A	337	TYR	0	0.036	0.028	24.549	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	338	GLN	0	0.004	-0.012	26.153	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	339	LYS	1	0.929	0.970	23.485	0.062	0.062	0.000	0.000	0.000	0.000
322	A	340	GLU	-1	-0.794	-0.884	19.515	-0.048	-0.048	0.000	0.000	0.000	0.000
323	A	341	LEU	0	-0.016	-0.005	22.803	0.001	0.001	0.000	0.000	0.000	0.000
324	A	342	SER	0	0.000	-0.011	25.425	0.001	0.001	0.000	0.000	0.000	0.000
325	A	343	LYS	1	0.851	0.945	17.228	0.085	0.085	0.000	0.000	0.000	0.000
326	A	344	TYR	0	-0.002	-0.016	20.050	0.002	0.002	0.000	0.000	0.000	0.000
327	A	345	SER	0	-0.045	-0.020	22.912	0.002	0.002	0.000	0.000	0.000	0.000
328	A	346	THR	0	-0.036	-0.018	22.670	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	347	HIS	0	0.036	-0.001	18.041	0.006	0.006	0.000	0.000	0.000	0.000
330	A	348	LEU	0	-0.032	-0.005	22.031	0.003	0.003	0.000	0.000	0.000	0.000
331	A	349	HIS	0	0.009	0.007	24.738	0.005	0.005	0.000	0.000	0.000	0.000
332	A	350	LEU	0	0.027	0.028	20.723	0.000	0.000	0.000	0.000	0.000	0.000
333	A	351	ALA	0	0.014	-0.008	22.677	0.000	0.000	0.000	0.000	0.000	0.000
334	A	352	GLU	-1	-0.869	-0.941	24.171	-0.016	-0.016	0.000	0.000	0.000	0.000
335	A	353	ASP	-1	-0.780	-0.880	27.066	-0.044	-0.044	0.000	0.000	0.000	0.000
336	A	354	CYS	0	-0.037	0.005	24.058	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	355	MET	0	-0.020	-0.020	25.269	0.003	0.003	0.000	0.000	0.000	0.000
338	A	356	LYS	1	0.845	0.922	28.824	0.025	0.025	0.000	0.000	0.000	0.000
339	A	357	HIS	0	-0.036	-0.019	29.475	0.001	0.001	0.000	0.000	0.000	0.000
340	A	358	TYR	0	-0.090	-0.085	28.565	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	359	GLN	0	-0.052	-0.006	30.696	0.004	0.004	0.000	0.000	0.000	0.000
342	A	360	GLY	0	0.009	-0.014	33.947	0.003	0.003	0.000	0.000	0.000	0.000
343	A	361	THR	0	-0.011	-0.010	35.765	0.001	0.001	0.000	0.000	0.000	0.000
344	A	362	VAL	0	0.056	0.034	29.284	0.001	0.001	0.000	0.000	0.000	0.000
345	A	363	ASP	-1	-0.819	-0.865	31.632	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	364	LYS	1	0.862	0.926	32.663	0.016	0.016	0.000	0.000	0.000	0.000
347	A	365	LEU	0	-0.021	-0.016	32.116	0.001	0.001	0.000	0.000	0.000	0.000
348	A	366	CYS	0	0.030	0.028	28.685	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	367	ARG	1	0.952	0.975	30.285	0.003	0.003	0.000	0.000	0.000	0.000
350	A	368	VAL	0	-0.002	-0.007	32.690	0.001	0.001	0.000	0.000	0.000	0.000
351	A	369	GLU	-1	-0.798	-0.905	28.985	-0.040	-0.040	0.000	0.000	0.000	0.000
352	A	370	GLN	0	0.019	0.013	25.209	0.004	0.004	0.000	0.000	0.000	0.000
353	A	371	ASP	-1	-0.859	-0.913	29.780	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	372	LEU	0	-0.096	-0.047	32.478	0.001	0.001	0.000	0.000	0.000	0.000
355	A	373	ALA	0	0.034	0.025	27.401	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	374	MET	0	0.014	-0.001	26.240	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	375	GLY	0	-0.051	-0.002	29.698	0.003	0.003	0.000	0.000	0.000	0.000
358	A	376	THR	0	-0.018	-0.021	31.852	0.001	0.001	0.000	0.000	0.000	0.000
359	A	377	ASP	-1	-0.851	-0.913	32.528	0.006	0.006	0.000	0.000	0.000	0.000
360	A	378	ALA	0	-0.047	-0.050	31.412	0.001	0.001	0.000	0.000	0.000	0.000
361	A	379	GLU	-1	-1.000	-0.984	32.257	0.017	0.017	0.000	0.000	0.000	0.000
362	A	380	GLY	0	0.021	0.025	33.048	0.003	0.003	0.000	0.000	0.000	0.000
363	A	381	GLU	-1	-0.956	-0.976	34.030	0.014	0.014	0.000	0.000	0.000	0.000
364	A	382	LYS	1	0.937	0.963	36.543	0.000	0.000	0.000	0.000	0.000	0.000
365	A	383	ILE	0	0.023	0.019	36.518	0.001	0.001	0.000	0.000	0.000	0.000
366	A	384	LYS	1	0.901	0.940	38.636	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	385	ASP	-1	-0.852	-0.943	42.374	-0.010	-0.010	0.000	0.000	0.000	0.000
368	A	386	PRO	0	0.010	-0.008	38.126	0.000	0.000	0.000	0.000	0.000	0.000
369	A	387	MET	0	0.050	0.049	40.152	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	388	ARG	1	0.940	0.972	42.564	0.005	0.005	0.000	0.000	0.000	0.000
371	A	389	ALA	0	-0.026	-0.012	39.246	0.000	0.000	0.000	0.000	0.000	0.000
372	A	390	ILE	0	0.045	0.026	37.691	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	391	VAL	0	-0.029	-0.006	40.439	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	392	PRO	0	-0.013	-0.016	42.309	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	393	ILE	0	0.030	0.019	37.228	0.000	0.000	0.000	0.000	0.000	0.000
376	A	394	LEU	0	0.012	0.008	38.948	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	395	LEU	0	-0.013	0.002	41.997	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	396	ASP	-1	-0.892	-0.940	41.556	-0.017	-0.017	0.000	0.000	0.000	0.000
379	A	397	ALA	0	-0.031	-0.029	42.622	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	398	ASN	0	-0.061	-0.015	41.095	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	399	VAL	0	0.009	0.002	36.948	0.000	0.000	0.000	0.000	0.000	0.000
382	A	400	SER	0	-0.013	-0.023	34.847	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	401	THR	0	0.052	0.007	37.297	0.001	0.001	0.000	0.000	0.000	0.000
384	A	402	TYR	0	-0.009	-0.039	31.911	0.003	0.003	0.000	0.000	0.000	0.000
385	A	403	ASP	-1	-0.779	-0.848	32.271	-0.045	-0.045	0.000	0.000	0.000	0.000
386	A	404	LYS	1	0.804	0.906	34.226	0.027	0.027	0.000	0.000	0.000	0.000
387	A	405	ILE	0	-0.015	-0.016	33.917	0.002	0.002	0.000	0.000	0.000	0.000
388	A	406	ARG	1	0.789	0.887	27.071	0.057	0.057	0.000	0.000	0.000	0.000
389	A	407	ILE	0	0.017	0.009	32.135	0.001	0.001	0.000	0.000	0.000	0.000
390	A	408	ILE	0	-0.029	-0.012	34.146	0.002	0.002	0.000	0.000	0.000	0.000
391	A	409	LEU	0	-0.001	-0.001	31.330	0.002	0.002	0.000	0.000	0.000	0.000
392	A	410	LEU	0	0.046	0.031	28.187	0.001	0.001	0.000	0.000	0.000	0.000
393	A	411	TYR	0	-0.044	-0.031	32.182	0.004	0.004	0.000	0.000	0.000	0.000
394	A	412	ILE	0	-0.037	-0.012	35.401	0.002	0.002	0.000	0.000	0.000	0.000
395	A	413	PHE	0	0.057	0.003	29.433	0.001	0.001	0.000	0.000	0.000	0.000
396	A	414	LEU	0	-0.043	0.013	32.941	0.002	0.002	0.000	0.000	0.000	0.000
397	A	415	LYS	1	0.811	0.890	34.001	0.017	0.017	0.000	0.000	0.000	0.000
398	A	416	ASN	0	-0.017	0.000	34.371	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	417	GLY	0	0.025	0.031	35.989	0.000	0.000	0.000	0.000	0.000	0.000
400	A	418	ILE	0	-0.034	-0.021	38.373	0.003	0.003	0.000	0.000	0.000	0.000
401	A	419	THR	0	0.037	0.008	41.595	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	420	GLU	-1	-0.860	-0.936	45.109	-0.025	-0.025	0.000	0.000	0.000	0.000
403	A	421	GLU	-1	-0.951	-0.972	46.161	-0.017	-0.017	0.000	0.000	0.000	0.000
404	A	422	ASN	0	-0.028	-0.032	44.928	0.001	0.001	0.000	0.000	0.000	0.000
405	A	423	LEU	0	0.016	0.021	40.671	0.000	0.000	0.000	0.000	0.000	0.000
406	A	424	ASN	0	-0.005	-0.015	44.118	0.000	0.000	0.000	0.000	0.000	0.000
407	A	425	LYS	1	0.946	0.991	46.943	0.017	0.017	0.000	0.000	0.000	0.000
408	A	426	LEU	0	0.058	0.032	40.800	0.000	0.000	0.000	0.000	0.000	0.000
409	A	427	ILE	0	0.065	0.028	42.368	0.000	0.000	0.000	0.000	0.000	0.000
410	A	428	GLN	0	-0.041	-0.024	44.435	0.000	0.000	0.000	0.000	0.000	0.000
411	A	429	HIS	0	-0.119	-0.078	45.915	0.002	0.002	0.000	0.000	0.000	0.000
412	A	430	ALA	0	0.020	0.023	41.945	0.001	0.001	0.000	0.000	0.000	0.000
413	A	431	GLN	0	-0.122	-0.052	43.764	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	432	ILE	0	0.030	0.016	39.921	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	433	PRO	0	0.019	0.023	42.592	0.001	0.001	0.000	0.000	0.000	0.000
416	A	434	PRO	0	0.040	-0.003	43.279	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	435	GLU	-1	-0.850	-0.914	41.372	-0.044	-0.044	0.000	0.000	0.000	0.000
418	A	436	ASP	-1	-0.780	-0.894	38.916	-0.046	-0.046	0.000	0.000	0.000	0.000
419	A	437	SER	0	-0.048	-0.026	38.675	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	438	GLU	-1	-0.804	-0.895	39.660	-0.042	-0.042	0.000	0.000	0.000	0.000
421	A	439	ILE	0	-0.005	0.017	33.749	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	440	ILE	0	0.017	0.000	35.550	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	441	THR	0	-0.014	-0.011	36.547	0.000	0.000	0.000	0.000	0.000	0.000
424	A	442	ASN	0	-0.014	-0.044	35.578	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	443	MET	0	0.009	0.028	28.459	-0.004	-0.004	0.000	0.000	0.000	0.000
426	A	444	ALA	0	0.011	-0.003	32.941	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	445	HIS	0	-0.032	-0.010	34.120	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	446	LEU	0	-0.055	-0.029	27.798	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	447	GLY	0	-0.033	-0.006	30.106	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	448	VAL	0	-0.036	-0.013	29.980	0.001	0.001	0.000	0.000	0.000	0.000
431	A	449	PRO	0	0.015	-0.001	32.842	0.001	0.001	0.000	0.000	0.000	0.000
432	A	450	ILE	0	0.014	0.021	34.397	0.000	0.000	0.000	0.000	0.000	0.000
433	A	451	VAL	0	-0.015	-0.021	37.917	0.002	0.002	0.000	0.000	0.000	0.000
434	A	452	THR	0	-0.060	-0.022	41.571	0.001	0.001	0.000	0.000	0.000	0.000
435	A	464	ARG	1	0.764	0.864	21.627	0.027	0.027	0.000	0.000	0.000	0.000
436	A	465	LYS	1	0.811	0.882	23.418	0.009	0.009	0.000	0.000	0.000	0.000
437	A	466	GLU	-1	-0.839	-0.902	22.905	0.024	0.024	0.000	0.000	0.000	0.000
438	A	467	ARG	1	0.777	0.833	16.510	-0.016	-0.016	0.000	0.000	0.000	0.000
439	A	468	ILE	0	0.010	0.013	22.054	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	469	SER	0	-0.029	-0.025	19.609	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	470	GLU	-1	-0.836	-0.885	17.196	0.053	0.053	0.000	0.000	0.000	0.000
442	A	471	GLN	0	0.024	0.021	19.823	-0.005	-0.005	0.000	0.000	0.000	0.000
443	A	472	THR	0	-0.010	0.004	21.477	0.008	0.008	0.000	0.000	0.000	0.000
444	A	473	TYR	0	0.013	-0.009	21.106	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	474	GLN	0	0.031	0.003	25.674	-0.006	-0.006	0.000	0.000	0.000	0.000
446	A	475	LEU	0	-0.009	0.006	27.589	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	476	SER	0	-0.056	-0.026	22.132	-0.006	-0.006	0.000	0.000	0.000	0.000
448	A	477	ARG	1	0.836	0.892	23.087	0.004	0.004	0.000	0.000	0.000	0.000
449	A	478	TRP	0	-0.037	-0.023	22.042	0.008	0.008	0.000	0.000	0.000	0.000
450	A	479	THR	0	0.007	0.008	18.203	0.003	0.003	0.000	0.000	0.000	0.000
451	A	480	PRO	0	0.008	0.010	17.625	0.003	0.003	0.000	0.000	0.000	0.000
452	A	481	ILE	0	0.035	0.019	18.809	0.002	0.002	0.000	0.000	0.000	0.000
453	A	482	ILE	0	-0.024	-0.013	14.984	0.003	0.003	0.000	0.000	0.000	0.000
454	A	483	LYS	1	0.817	0.891	13.417	-0.031	-0.031	0.000	0.000	0.000	0.000
455	A	484	ASP	-1	-0.741	-0.854	15.597	-0.013	-0.013	0.000	0.000	0.000	0.000
456	A	485	ILE	0	0.015	0.028	17.397	0.005	0.005	0.000	0.000	0.000	0.000
457	A	486	MET	0	-0.064	-0.004	11.446	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	487	GLU	-1	-0.764	-0.877	13.593	0.041	0.041	0.000	0.000	0.000	0.000
459	A	488	ASP	-1	-0.826	-0.913	15.004	0.006	0.006	0.000	0.000	0.000	0.000
460	A	489	THR	0	-0.106	-0.078	15.235	0.002	0.002	0.000	0.000	0.000	0.000
461	A	490	ILE	0	-0.062	-0.032	10.246	0.004	0.004	0.000	0.000	0.000	0.000
462	A	491	GLU	-1	-1.050	-1.016	14.311	0.121	0.121	0.000	0.000	0.000	0.000
463	A	492	ASP	-1	-1.000	-1.002	17.370	0.004	0.004	0.000	0.000	0.000	0.000
464	A	493	LYS	1	0.898	0.952	19.650	-0.022	-0.022	0.000	0.000	0.000	0.000
465	A	494	LEU	0	-0.009	0.011	19.320	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	495	ASP	-1	-0.795	-0.894	21.838	-0.021	-0.021	0.000	0.000	0.000	0.000
467	A	496	THR	0	0.046	-0.004	25.326	-0.008	-0.008	0.000	0.000	0.000	0.000
468	A	497	LYS	1	0.901	0.959	26.367	0.016	0.016	0.000	0.000	0.000	0.000
469	A	498	HIS	0	-0.096	-0.062	26.782	-0.003	-0.003	0.000	0.000	0.000	0.000
470	A	499	TYR	0	-0.018	-0.011	22.371	-0.010	-0.010	0.000	0.000	0.000	0.000
471	A	500	PRO	0	0.002	0.025	24.135	0.000	0.000	0.000	0.000	0.000	0.000
472	A	501	TYR	0	-0.010	-0.025	20.175	-0.005	-0.005	0.000	0.000	0.000	0.000
473	A	502	ILE	0	-0.012	-0.003	24.329	0.005	0.005	0.000	0.000	0.000	0.000
474	A	503	SER	0	-0.044	-0.008	25.189	0.007	0.007	0.000	0.000	0.000	0.000
475	A	532	ARG	1	0.923	0.944	8.484	-0.135	-0.135	0.000	0.000	0.000	0.000
476	A	533	SER	0	0.014	0.006	4.641	-0.083	-0.045	-0.001	-0.005	-0.032	0.000
477	A	534	GLY	0	-0.009	0.002	5.520	0.037	0.037	0.000	0.000	0.000	0.000
478	A	535	PRO	0	-0.045	0.007	7.286	-0.111	-0.111	0.000	0.000	0.000	0.000
479	A	536	ARG	1	0.852	0.893	4.207	0.754	0.862	-0.001	-0.007	-0.100	0.000
480	A	537	LEU	0	-0.005	-0.001	8.833	0.084	0.084	0.000	0.000	0.000	0.000
481	A	538	ILE	0	-0.008	0.003	10.166	-0.069	-0.069	0.000	0.000	0.000	0.000
482	A	539	ILE	0	0.045	0.015	11.743	0.063	0.063	0.000	0.000	0.000	0.000
483	A	540	PHE	0	0.004	0.006	13.867	-0.031	-0.031	0.000	0.000	0.000	0.000
484	A	541	ILE	0	0.003	0.003	16.529	0.023	0.023	0.000	0.000	0.000	0.000
485	A	542	LEU	0	0.038	0.040	19.177	-0.005	-0.005	0.000	0.000	0.000	0.000
486	A	543	GLY	0	0.037	0.004	22.544	0.005	0.005	0.000	0.000	0.000	0.000
487	A	544	GLY	0	0.013	-0.011	20.813	0.008	0.008	0.000	0.000	0.000	0.000
488	A	545	VAL	0	0.005	0.001	14.974	0.002	0.002	0.000	0.000	0.000	0.000
489	A	546	SER	0	0.008	-0.004	18.307	0.000	0.000	0.000	0.000	0.000	0.000
490	A	547	LEU	0	0.085	0.019	15.926	-0.021	-0.021	0.000	0.000	0.000	0.000
491	A	548	ASN	0	-0.033	-0.010	15.118	-0.030	-0.030	0.000	0.000	0.000	0.000
492	A	549	GLU	-1	-0.727	-0.832	15.292	-0.144	-0.144	0.000	0.000	0.000	0.000
493	A	550	MET	0	-0.018	-0.002	11.738	-0.012	-0.012	0.000	0.000	0.000	0.000
494	A	551	ARG	1	0.816	0.886	10.534	0.009	0.009	0.000	0.000	0.000	0.000
495	A	552	CYS	0	-0.015	-0.002	10.971	0.008	0.008	0.000	0.000	0.000	0.000
496	A	553	ALA	0	0.038	0.024	8.208	0.031	0.031	0.000	0.000	0.000	0.000
497	A	554	TYR	0	-0.009	-0.035	5.185	-0.076	-0.076	0.000	0.000	0.000	0.000
498	A	555	GLU	-1	-0.830	-0.898	7.100	0.098	0.098	0.000	0.000	0.000	0.000
499	A	556	VAL	0	0.004	-0.002	9.456	0.111	0.111	0.000	0.000	0.000	0.000
500	A	557	THR	0	-0.048	-0.020	2.660	-0.559	-0.143	0.328	-0.158	-0.586	0.000
501	A	558	GLN	0	-0.058	-0.033	5.118	0.614	0.614	0.000	0.000	0.000	0.000
502	A	559	ALA	0	-0.022	-0.004	6.931	0.156	0.156	0.000	0.000	0.000	0.000
503	A	560	ASN	0	-0.012	0.008	8.140	0.088	0.088	0.000	0.000	0.000	0.000
504	A	561	GLY	0	0.048	0.028	6.989	0.025	0.025	0.000	0.000	0.000	0.000
505	A	562	LYS	1	0.730	0.861	5.873	-0.022	-0.022	0.000	0.000	0.000	0.000
506	A	563	TRP	0	0.006	-0.011	6.267	-0.099	-0.099	0.000	0.000	0.000	0.000
507	A	564	GLU	-1	-0.804	-0.885	2.795	-3.716	-1.606	1.257	-1.283	-2.084	-0.013
508	A	565	VAL	0	0.004	0.001	5.161	0.075	0.095	-0.001	-0.004	-0.015	0.000
509	A	566	LEU	0	-0.025	0.008	5.015	-0.203	-0.203	0.000	0.000	0.000	0.000
510	A	567	ILE	0	0.039	0.022	7.913	0.134	0.134	0.000	0.000	0.000	0.000
511	A	568	GLY	0	0.063	0.010	11.053	-0.046	-0.046	0.000	0.000	0.000	0.000
512	A	569	SER	0	-0.044	-0.028	13.868	0.038	0.038	0.000	0.000	0.000	0.000
513	A	570	THR	0	0.047	-0.001	17.611	-0.015	-0.015	0.000	0.000	0.000	0.000
514	A	571	HIS	0	-0.074	-0.012	19.760	-0.004	-0.004	0.000	0.000	0.000	0.000
515	A	572	ILE	0	0.086	0.038	15.309	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	573	LEU	0	-0.044	-0.017	18.881	0.017	0.017	0.000	0.000	0.000	0.000
517	A	574	THR	0	0.061	0.028	20.706	-0.004	-0.004	0.000	0.000	0.000	0.000
518	A	575	PRO	0	0.081	0.048	23.369	0.001	0.001	0.000	0.000	0.000	0.000
519	A	576	GLN	0	-0.036	-0.026	26.176	0.004	0.004	0.000	0.000	0.000	0.000
520	A	577	LYS	1	0.913	0.969	22.304	0.143	0.143	0.000	0.000	0.000	0.000
521	A	578	LEU	0	0.005	0.001	25.452	0.002	0.002	0.000	0.000	0.000	0.000
522	A	579	LEU	0	0.020	0.009	27.248	0.004	0.004	0.000	0.000	0.000	0.000
523	A	580	ASP	-1	-0.792	-0.871	30.211	-0.068	-0.068	0.000	0.000	0.000	0.000
524	A	581	THR	0	-0.136	-0.086	27.497	0.000	0.000	0.000	0.000	0.000	0.000
525	A	582	LEU	0	0.001	0.001	30.320	0.002	0.002	0.000	0.000	0.000	0.000
526	A	583	LYS	1	0.817	0.887	32.618	0.052	0.052	0.000	0.000	0.000	0.000
527	A	584	LYS	1	0.906	0.960	32.183	0.080	0.080	0.000	0.000	0.000	0.000
528	A	585	LEU	0	0.025	0.032	32.209	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	586	ASN	0	-0.088	-0.029	35.955	0.001	0.001	0.000	0.000	0.000	0.000
530	A	587	LYS	1	0.849	0.924	39.122	0.048	0.048	0.000	0.000	0.000	0.000
531	A	588	THR	0	0.001	0.001	40.045	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	589	ASP	-1	-0.882	-0.937	38.893	-0.060	-0.060	0.000	0.000	0.000	0.000
533	A	590	GLU	-1	-1.004	-0.984	40.573	-0.045	-0.045	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:PRO)