FMO DATABASE

FMODB ID: N954Q

Calculation Name: 2I3O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I3O

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HJH4

Base Structure: X-ray

Registration Date: 2023-09-20

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	504
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10519904.478069
FMO2-HF: Nuclear repulsion	10323545.114059
FMO2-HF: Total energy	-196359.364009
FMO2-MP2: Total energy	-196928.541879

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-11.215	-9.165	6.425	-3.489	-4.985	-0.011

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.021

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ARG	1	0.833	0.915	2.532	-5.392	-4.828	6.178	-2.753	-3.990	-0.002
4	A	4	SER	0	-0.091	-0.047	5.421	-0.001	-0.001	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.884	0.943	9.084	-0.095	-0.095	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.043	-0.017	7.906	0.217	0.217	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.059	0.012	6.062	-0.323	-0.323	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.000	0.012	9.896	0.060	0.060	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.007	-0.014	10.130	-0.043	-0.043	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.027	-0.026	14.235	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.011	0.001	17.797	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.947	0.993	20.122	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.087	0.031	20.797	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.066	-0.010	15.789	0.021	0.021	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.003	0.021	19.049	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.022	0.015	16.930	0.020	0.020	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.009	-0.022	18.838	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.022	-0.011	20.089	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.026	-0.002	21.867	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.892	-0.938	20.908	0.066	0.066	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.017	-0.009	22.699	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.009	0.009	25.326	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.022	0.003	20.661	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.017	-0.002	23.143	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.015	0.023	25.246	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.047	0.011	26.288	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.920	0.959	23.354	-0.063	-0.063	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.929	-0.983	25.670	0.040	0.040	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.022	-0.004	29.118	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.007	0.007	24.853	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.854	0.935	28.283	-0.046	-0.046	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.845	0.924	29.677	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.003	-0.003	31.823	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.044	0.038	32.467	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.000	0.004	30.138	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.050	-0.009	25.000	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.005	0.001	27.815	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.704	-0.820	30.570	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.027	-0.021	27.244	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.012	-0.001	27.674	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.016	0.003	28.616	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.025	0.022	30.360	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.023	-0.008	25.197	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.005	-0.017	28.443	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.052	0.018	30.168	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	MET	0	0.013	0.005	29.554	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.024	0.002	25.468	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.080	-0.023	29.564	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.039	-0.011	32.446	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.018	-0.011	28.692	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.042	0.038	24.935	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.017	0.023	29.280	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.024	-0.025	27.449	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.025	-0.021	25.717	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.046	-0.002	29.957	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.089	0.041	32.342	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.012	0.007	35.192	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.007	0.007	38.159	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.031	0.014	36.032	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.763	-0.870	35.293	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.049	-0.030	31.102	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.005	0.007	30.597	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.002	-0.011	28.799	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.005	0.041	25.997	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.046	-0.030	27.601	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.847	0.915	25.404	0.057	0.057	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.804	-0.897	28.313	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.833	-0.950	28.725	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.067	-0.022	29.814	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.004	0.007	29.166	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.121	-0.052	30.185	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.028	0.006	27.660	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.097	-0.044	31.403	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.759	-0.856	31.792	-0.051	-0.051	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.047	-0.030	32.614	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ASN	0	0.050	0.008	33.569	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.058	-0.002	35.075	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.054	-0.004	36.783	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.053	0.012	38.134	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.072	-0.032	41.565	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.007	-0.010	44.444	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.016	-0.004	46.575	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.849	0.910	49.423	0.017	0.017	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.001	0.005	52.901	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.008	0.024	49.011	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.001	-0.029	52.010	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.061	0.020	50.877	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.935	-0.962	53.014	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.016	0.010	51.623	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.012	-0.038	48.265	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.857	-0.938	53.481	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.055	-0.005	55.873	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.094	-0.046	54.328	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.031	-0.008	56.101	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.085	-0.039	50.210	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.052	0.034	50.606	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.929	0.943	41.852	0.024	0.024	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.015	0.009	44.900	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.027	-0.002	44.608	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.850	-0.945	39.045	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.903	0.940	35.601	0.022	0.022	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.030	0.018	42.849	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.008	-0.014	45.682	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.008	0.005	48.335	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.038	0.046	42.900	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.037	-0.010	43.516	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.036	-0.016	44.515	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.012	-0.015	41.225	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.038	-0.009	43.417	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.015	0.020	40.206	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.070	0.044	39.109	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.006	0.021	33.093	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.081	0.063	36.898	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.013	-0.018	39.394	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.051	-0.047	35.422	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.037	-0.005	32.974	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.879	-0.943	36.864	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.873	-0.935	37.872	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.005	-0.007	32.098	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.008	-0.012	35.933	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.830	0.908	37.868	0.016	0.016	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.829	0.926	37.432	0.021	0.021	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.003	-0.011	33.514	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.037	0.005	35.011	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.113	-0.079	35.278	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.051	-0.018	34.523	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.861	-0.922	38.164	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.019	-0.022	39.254	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.037	0.017	39.467	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.924	-0.965	37.366	0.009	0.009	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.060	-0.030	34.126	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.002	-0.012	34.795	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.833	-0.874	37.201	0.009	0.009	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.034	-0.025	32.488	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.053	0.034	34.336	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.046	0.025	35.143	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.864	0.919	34.847	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.001	-0.016	32.062	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.009	0.009	35.249	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.080	-0.046	37.667	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.034	-0.020	37.164	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.015	-0.009	36.549	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.033	-0.018	30.133	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.015	-0.001	29.913	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.025	0.002	29.669	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.037	0.000	24.355	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.021	-0.012	24.447	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.072	0.042	21.082	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.040	-0.032	25.344	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.029	-0.038	28.411	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.832	-0.932	26.418	-0.022	-0.022	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.085	-0.030	28.146	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.012	0.002	30.460	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.023	0.003	32.545	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.932	0.961	27.056	0.031	0.031	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.006	0.005	33.505	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.019	0.010	35.915	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.057	-0.033	37.220	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.014	0.006	37.349	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.037	-0.021	37.668	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.056	0.028	41.472	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.025	-0.004	42.433	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.033	-0.011	43.490	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.993	0.991	44.911	0.006	0.006	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.007	-0.005	45.932	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	TRP	0	0.054	0.039	36.453	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.039	0.005	41.366	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.083	-0.040	42.682	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.011	0.014	39.251	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.010	-0.008	35.821	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.037	-0.016	37.958	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.004	0.020	39.933	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.035	-0.026	41.384	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.016	-0.004	43.743	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.050	-0.025	40.207	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.008	-0.015	34.333	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.001	0.020	34.857	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.021	0.007	32.005	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.020	0.004	28.133	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.037	-0.022	30.208	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.887	-0.921	31.343	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.044	-0.019	33.729	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.006	0.022	33.933	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.913	0.947	36.430	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	GLN	0	0.012	0.001	35.056	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.023	-0.002	40.245	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.841	-0.922	43.590	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.030	-0.002	36.840	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.019	-0.023	40.771	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.859	-0.921	41.700	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.001	-0.011	42.347	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	PHE	0	-0.019	-0.022	35.984	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.904	0.950	41.443	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.041	0.020	44.197	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	MET	0	-0.041	-0.003	40.258	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.036	-0.017	42.177	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.975	-0.983	43.510	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.854	-0.911	47.184	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.001	0.016	44.405	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.047	0.006	37.477	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.836	0.895	42.653	0.014	0.014	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.000	0.017	45.419	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.028	-0.003	42.288	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.122	-0.094	41.533	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.894	-0.985	47.722	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.001	-0.001	49.759	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.013	-0.025	50.869	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.038	-0.011	44.014	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.044	0.026	48.667	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.891	-0.942	49.668	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.056	-0.027	49.440	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.046	-0.015	45.450	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.020	-0.014	49.268	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.041	0.026	52.200	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.030	-0.011	50.876	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.013	-0.009	47.710	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.918	-0.910	51.679	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	218	GLY	0	-0.064	-0.040	55.043	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.100	-0.093	50.318	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.014	0.008	52.528	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.033	-0.019	49.021	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	PRO	0	-0.007	0.000	49.933	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.045	-0.006	46.091	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	SER	0	0.012	0.001	50.677	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.797	-0.924	51.571	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.958	0.982	52.219	0.013	0.013	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.811	-0.896	49.055	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.035	0.014	46.513	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.939	0.996	47.993	0.010	0.010	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.133	-0.066	49.336	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	TYR	0	-0.045	-0.003	39.466	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.937	0.973	44.133	0.016	0.016	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.010	0.023	38.867	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.015	-0.019	39.321	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	ILE	0	0.004	0.005	37.751	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.001	-0.005	36.978	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.862	0.944	34.667	0.040	0.040	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.045	0.041	30.046	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.023	-0.002	30.554	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.010	-0.029	28.893	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.022	-0.018	27.031	0.009	0.009	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.812	-0.863	27.304	-0.086	-0.086	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.020	0.011	22.060	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.781	-0.854	23.339	-0.159	-0.159	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.845	-0.913	21.559	-0.151	-0.151	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.001	-0.014	17.811	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.823	0.900	23.442	0.082	0.082	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.035	-0.015	22.252	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.060	-0.088	24.634	0.012	0.012	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.789	-0.899	24.606	-0.108	-0.108	0.000	0.000	0.000	0.000
251	A	251	THR	0	0.001	0.004	27.885	0.004	0.004	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.026	-0.031	30.554	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.111	-0.066	33.912	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	ASN	0	0.040	0.032	36.277	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.019	-0.034	30.893	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.030	-0.008	29.108	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.104	0.039	28.394	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	258	ILE	0	0.006	0.001	28.525	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.035	-0.020	28.482	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.029	0.016	23.703	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.021	-0.002	26.383	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.943	-0.987	28.322	-0.066	-0.066	0.000	0.000	0.000	0.000
263	A	263	TRP	0	0.016	0.012	23.132	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	ILE	0	0.003	0.004	23.477	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.937	0.970	26.003	0.073	0.073	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.012	0.018	29.245	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	MET	0	-0.036	-0.013	22.074	0.005	0.005	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.878	-0.938	26.457	-0.098	-0.098	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.128	-0.069	27.751	0.005	0.005	0.000	0.000	0.000	0.000
270	A	270	HIS	1	0.792	0.885	27.810	0.088	0.088	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.035	-0.009	28.209	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	TYR	0	-0.082	-0.047	22.485	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.768	-0.887	21.927	-0.165	-0.165	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.092	-0.091	19.507	-0.022	-0.022	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.774	0.870	17.786	0.161	0.161	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.005	-0.015	17.711	-0.026	-0.026	0.000	0.000	0.000	0.000
277	A	277	MET	0	-0.016	-0.005	19.165	0.006	0.006	0.000	0.000	0.000	0.000
278	A	278	TRP	0	-0.016	0.002	12.595	-0.047	-0.047	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-1.007	-0.997	15.356	-0.253	-0.253	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.009	0.010	17.079	0.032	0.032	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.826	0.917	20.206	0.085	0.085	0.000	0.000	0.000	0.000
282	A	282	ILE	0	0.029	0.004	20.600	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.813	-0.933	22.678	-0.077	-0.077	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.792	-0.873	25.117	-0.089	-0.089	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.016	0.002	19.872	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	PHE	0	0.014	-0.025	22.626	0.003	0.003	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.894	-0.928	26.561	-0.061	-0.061	0.000	0.000	0.000	0.000
288	A	288	THR	0	0.008	-0.013	26.611	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	MET	0	-0.077	0.012	25.625	0.004	0.004	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.824	-0.943	27.834	-0.054	-0.054	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.927	-0.950	31.186	-0.061	-0.061	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.048	-0.022	29.481	0.004	0.004	0.000	0.000	0.000	0.000
293	A	293	TYR	0	-0.037	-0.059	27.320	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.953	-0.976	32.231	-0.041	-0.041	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.866	0.937	34.553	0.064	0.064	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.827	0.907	31.356	0.061	0.061	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.877	0.946	34.994	0.048	0.048	0.000	0.000	0.000	0.000
298	A	298	LYS	1	0.911	0.958	38.230	0.043	0.043	0.000	0.000	0.000	0.000
299	A	299	ILE	0	-0.053	-0.002	34.269	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	THR	0	0.010	-0.022	38.400	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.799	-0.893	40.169	-0.029	-0.029	0.000	0.000	0.000	0.000
302	A	302	PRO	0	0.084	0.029	40.036	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	SER	0	-0.082	-0.052	42.066	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	TYR	0	-0.025	-0.035	44.990	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	MET	0	-0.058	0.006	38.967	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	ASN	0	-0.052	-0.002	44.480	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	319	GLY	0	-0.012	-0.018	43.274	0.000	0.000	0.000	0.000	0.000	0.000
308	A	320	LEU	0	-0.034	-0.004	39.533	0.002	0.002	0.000	0.000	0.000	0.000
309	A	321	PRO	0	0.008	0.013	40.896	0.000	0.000	0.000	0.000	0.000	0.000
310	A	322	LYS	1	0.927	0.962	34.938	0.034	0.034	0.000	0.000	0.000	0.000
311	A	323	ARG	1	0.776	0.896	32.085	0.044	0.044	0.000	0.000	0.000	0.000
312	A	324	ASP	-1	-0.940	-0.981	34.430	-0.029	-0.029	0.000	0.000	0.000	0.000
313	A	325	HIS	0	0.032	0.019	32.186	0.001	0.001	0.000	0.000	0.000	0.000
314	A	326	ASN	0	0.020	-0.008	26.426	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	327	ASP	-1	-0.755	-0.862	27.000	-0.059	-0.059	0.000	0.000	0.000	0.000
316	A	328	ILE	0	-0.046	-0.002	28.962	0.003	0.003	0.000	0.000	0.000	0.000
317	A	329	GLY	0	0.030	-0.020	30.067	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	330	ASP	-1	-0.888	-0.907	27.927	-0.042	-0.042	0.000	0.000	0.000	0.000
319	A	331	THR	0	-0.053	-0.014	26.577	0.003	0.003	0.000	0.000	0.000	0.000
320	A	332	THR	0	0.022	0.011	24.946	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	333	TYR	0	0.015	-0.010	19.847	0.001	0.001	0.000	0.000	0.000	0.000
322	A	334	PHE	0	-0.024	-0.019	21.611	0.003	0.003	0.000	0.000	0.000	0.000
323	A	335	SER	0	-0.004	0.025	19.431	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	336	ILE	0	-0.011	-0.011	20.841	0.014	0.014	0.000	0.000	0.000	0.000
325	A	337	SER	0	0.021	0.015	19.655	-0.011	-0.011	0.000	0.000	0.000	0.000
326	A	338	ASP	-1	-0.795	-0.910	21.358	0.001	0.001	0.000	0.000	0.000	0.000
327	A	339	SER	0	-0.015	-0.019	21.536	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	340	GLU	-1	-0.903	-0.927	22.493	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	341	GLY	0	0.033	0.024	23.710	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	342	ARG	1	0.740	0.859	24.721	0.007	0.007	0.000	0.000	0.000	0.000
331	A	343	SER	0	-0.006	-0.056	22.060	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	344	VAL	0	-0.013	0.006	24.121	0.001	0.001	0.000	0.000	0.000	0.000
333	A	345	SER	0	-0.009	0.019	23.132	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	346	ILE	0	0.002	-0.014	24.510	0.001	0.001	0.000	0.000	0.000	0.000
335	A	347	ILE	0	0.016	0.019	25.276	0.000	0.000	0.000	0.000	0.000	0.000
336	A	348	GLN	0	0.026	0.020	27.411	0.002	0.002	0.000	0.000	0.000	0.000
337	A	349	SER	0	0.013	-0.025	29.498	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	350	ASN	0	-0.001	-0.006	31.970	0.002	0.002	0.000	0.000	0.000	0.000
339	A	351	TYR	0	-0.102	-0.046	33.265	0.002	0.002	0.000	0.000	0.000	0.000
340	A	352	MET	0	-0.010	0.016	32.326	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	353	GLY	0	0.028	0.005	31.547	0.003	0.003	0.000	0.000	0.000	0.000
342	A	354	PHE	0	0.010	-0.013	32.592	0.000	0.000	0.000	0.000	0.000	0.000
343	A	355	GLY	0	-0.012	0.017	35.226	0.001	0.001	0.000	0.000	0.000	0.000
344	A	356	SER	0	-0.067	-0.038	37.577	0.001	0.001	0.000	0.000	0.000	0.000
345	A	357	GLY	0	0.072	0.020	40.740	0.001	0.001	0.000	0.000	0.000	0.000
346	A	358	ILE	0	-0.073	-0.031	41.838	0.002	0.002	0.000	0.000	0.000	0.000
347	A	359	VAL	0	-0.001	0.002	42.190	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	360	PRO	0	-0.043	0.009	44.711	0.001	0.001	0.000	0.000	0.000	0.000
349	A	361	LYS	1	0.930	0.949	47.127	0.007	0.007	0.000	0.000	0.000	0.000
350	A	362	GLY	0	0.058	0.032	48.211	0.000	0.000	0.000	0.000	0.000	0.000
351	A	363	THR	0	0.011	0.002	44.685	0.000	0.000	0.000	0.000	0.000	0.000
352	A	364	GLY	0	0.011	0.012	42.351	0.000	0.000	0.000	0.000	0.000	0.000
353	A	365	PHE	0	-0.004	-0.003	39.563	0.000	0.000	0.000	0.000	0.000	0.000
354	A	366	VAL	0	-0.008	-0.001	38.677	0.000	0.000	0.000	0.000	0.000	0.000
355	A	367	LEU	0	-0.005	0.007	39.670	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	368	GLN	0	0.030	0.023	37.822	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	369	ASN	0	0.007	-0.033	37.533	0.000	0.000	0.000	0.000	0.000	0.000
358	A	370	ARG	1	0.947	0.972	32.537	0.037	0.037	0.000	0.000	0.000	0.000
359	A	371	GLY	0	0.033	0.010	38.691	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	372	SER	0	-0.021	-0.010	39.627	0.000	0.000	0.000	0.000	0.000	0.000
361	A	373	TYR	0	-0.038	-0.033	34.339	0.000	0.000	0.000	0.000	0.000	0.000
362	A	374	PHE	0	-0.029	0.006	39.902	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	375	THR	0	0.011	0.026	43.154	0.001	0.001	0.000	0.000	0.000	0.000
364	A	376	LEU	0	0.005	-0.012	45.228	0.000	0.000	0.000	0.000	0.000	0.000
365	A	377	GLN	0	-0.037	-0.009	47.467	0.001	0.001	0.000	0.000	0.000	0.000
366	A	378	ARG	1	0.938	0.942	48.925	0.019	0.019	0.000	0.000	0.000	0.000
367	A	379	ASP	-1	-0.889	-0.942	50.408	-0.023	-0.023	0.000	0.000	0.000	0.000
368	A	380	HIS	0	0.067	0.060	41.681	0.000	0.000	0.000	0.000	0.000	0.000
369	A	381	PRO	0	0.052	0.011	43.102	0.001	0.001	0.000	0.000	0.000	0.000
370	A	382	ASN	0	-0.001	-0.002	40.770	0.000	0.000	0.000	0.000	0.000	0.000
371	A	383	ALA	0	-0.012	0.010	43.656	0.000	0.000	0.000	0.000	0.000	0.000
372	A	384	LEU	0	0.026	0.022	46.791	0.000	0.000	0.000	0.000	0.000	0.000
373	A	385	MET	0	-0.035	-0.027	47.762	0.001	0.001	0.000	0.000	0.000	0.000
374	A	386	PRO	0	0.025	0.019	49.062	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	387	GLY	0	-0.084	-0.058	48.952	0.000	0.000	0.000	0.000	0.000	0.000
376	A	388	LYS	1	0.777	0.918	44.779	0.026	0.026	0.000	0.000	0.000	0.000
377	A	389	ARG	1	0.888	0.941	40.279	0.027	0.027	0.000	0.000	0.000	0.000
378	A	390	THR	0	0.025	0.003	39.007	0.000	0.000	0.000	0.000	0.000	0.000
379	A	391	PHE	0	-0.035	-0.017	33.058	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	392	HIS	0	-0.067	-0.052	34.062	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	393	THR	0	0.014	0.017	30.298	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	394	LEU	0	-0.049	0.003	29.135	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	395	ALA	0	0.016	0.043	26.966	0.003	0.003	0.000	0.000	0.000	0.000
384	A	396	ALA	0	0.001	0.012	24.993	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	397	CYS	0	0.014	0.023	22.007	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	398	MET	0	-0.054	-0.020	22.044	0.006	0.006	0.000	0.000	0.000	0.000
387	A	399	VAL	0	0.012	0.004	19.433	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	400	GLU	-1	-0.739	-0.824	21.323	-0.068	-0.068	0.000	0.000	0.000	0.000
389	A	401	LYS	1	0.925	0.963	17.234	0.189	0.189	0.000	0.000	0.000	0.000
390	A	402	GLU	-1	-0.943	-0.982	22.198	-0.106	-0.106	0.000	0.000	0.000	0.000
391	A	403	HIS	0	-0.049	-0.026	25.301	0.007	0.007	0.000	0.000	0.000	0.000
392	A	404	ASP	-1	-0.874	-0.909	23.200	-0.060	-0.060	0.000	0.000	0.000	0.000
393	A	405	LEU	0	-0.070	-0.031	20.455	-0.012	-0.012	0.000	0.000	0.000	0.000
394	A	406	TYR	0	-0.031	-0.029	14.385	0.005	0.005	0.000	0.000	0.000	0.000
395	A	407	ALA	0	0.000	-0.035	16.327	-0.016	-0.016	0.000	0.000	0.000	0.000
396	A	408	SER	0	0.002	0.033	18.015	0.009	0.009	0.000	0.000	0.000	0.000
397	A	409	LEU	0	0.007	-0.012	16.828	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	410	GLY	0	0.094	0.029	19.368	0.009	0.009	0.000	0.000	0.000	0.000
399	A	411	SER	0	-0.018	-0.031	19.758	-0.009	-0.009	0.000	0.000	0.000	0.000
400	A	412	MET	0	-0.016	0.025	21.632	0.006	0.006	0.000	0.000	0.000	0.000
401	A	413	GLY	0	0.074	0.029	23.264	-0.010	-0.010	0.000	0.000	0.000	0.000
402	A	414	GLY	0	-0.008	-0.009	25.863	0.003	0.003	0.000	0.000	0.000	0.000
403	A	415	ASP	-1	-0.791	-0.900	28.631	-0.053	-0.053	0.000	0.000	0.000	0.000
404	A	416	ILE	0	0.010	0.021	23.028	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	417	GLN	0	-0.045	-0.024	23.914	-0.012	-0.012	0.000	0.000	0.000	0.000
406	A	418	PRO	0	0.026	0.006	23.190	-0.011	-0.011	0.000	0.000	0.000	0.000
407	A	419	GLN	0	0.037	-0.015	22.903	-0.014	-0.014	0.000	0.000	0.000	0.000
408	A	420	VAL	0	-0.012	0.004	18.155	-0.018	-0.018	0.000	0.000	0.000	0.000
409	A	421	GLN	0	-0.066	-0.060	18.345	-0.014	-0.014	0.000	0.000	0.000	0.000
410	A	422	MET	0	0.009	0.021	18.900	-0.027	-0.027	0.000	0.000	0.000	0.000
411	A	423	GLN	0	-0.046	-0.036	16.112	-0.034	-0.034	0.000	0.000	0.000	0.000
412	A	424	ILE	0	-0.010	0.000	14.113	-0.046	-0.046	0.000	0.000	0.000	0.000
413	A	425	LEU	0	0.003	-0.011	14.628	-0.045	-0.045	0.000	0.000	0.000	0.000
414	A	426	MET	0	0.007	-0.007	16.607	-0.008	-0.008	0.000	0.000	0.000	0.000
415	A	427	GLU	-1	-0.880	-0.947	10.495	-0.705	-0.705	0.000	0.000	0.000	0.000
416	A	428	ILE	0	-0.033	-0.008	11.676	-0.052	-0.052	0.000	0.000	0.000	0.000
417	A	429	LEU	0	-0.031	-0.010	13.413	0.010	0.010	0.000	0.000	0.000	0.000
418	A	430	LYS	1	0.877	0.980	10.379	0.704	0.704	0.000	0.000	0.000	0.000
419	A	431	ASP	-1	-0.873	-0.941	7.865	-0.982	-0.982	0.000	0.000	0.000	0.000
420	A	432	ASN	0	-0.004	0.007	10.424	-0.084	-0.084	0.000	0.000	0.000	0.000
421	A	433	THR	0	-0.079	-0.067	7.730	0.055	0.055	0.000	0.000	0.000	0.000
422	A	434	ASP	-1	-0.775	-0.869	2.834	-3.919	-2.544	0.247	-0.720	-0.901	-0.009
423	A	435	PRO	0	0.043	0.016	6.372	-0.141	-0.141	0.000	0.000	0.000	0.000
424	A	436	GLN	0	-0.004	-0.030	7.286	0.029	0.029	0.000	0.000	0.000	0.000
425	A	437	ALA	0	-0.004	0.007	4.134	-0.109	0.002	0.000	-0.016	-0.094	0.000
426	A	438	ILE	0	-0.019	-0.006	6.087	0.005	0.005	0.000	0.000	0.000	0.000
427	A	439	LEU	0	-0.070	-0.024	9.212	0.076	0.076	0.000	0.000	0.000	0.000
428	A	440	ASP	-1	-0.730	-0.872	7.346	-0.135	-0.135	0.000	0.000	0.000	0.000
429	A	441	LYS	1	0.849	0.948	8.559	0.577	0.577	0.000	0.000	0.000	0.000
430	A	442	PRO	0	-0.031	-0.014	9.962	0.062	0.062	0.000	0.000	0.000	0.000
431	A	443	ARG	1	0.832	0.903	13.235	0.178	0.178	0.000	0.000	0.000	0.000
432	A	444	TRP	0	0.001	-0.006	16.580	0.030	0.030	0.000	0.000	0.000	0.000
433	A	445	THR	0	0.019	0.013	20.125	-0.006	-0.006	0.000	0.000	0.000	0.000
434	A	446	GLU	-1	-0.821	-0.934	23.428	-0.058	-0.058	0.000	0.000	0.000	0.000
435	A	447	PRO	0	-0.025	0.008	26.673	0.000	0.000	0.000	0.000	0.000	0.000
436	A	448	TYR	0	0.037	0.003	29.179	0.005	0.005	0.000	0.000	0.000	0.000
437	A	449	THR	0	0.013	0.033	32.599	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	450	ILE	0	-0.034	-0.009	35.032	0.000	0.000	0.000	0.000	0.000	0.000
439	A	451	TYR	0	-0.073	-0.061	36.906	0.002	0.002	0.000	0.000	0.000	0.000
440	A	452	GLU	-1	-0.837	-0.915	35.606	-0.036	-0.036	0.000	0.000	0.000	0.000
441	A	453	ALA	0	-0.020	-0.011	36.753	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	454	PRO	0	0.040	0.020	31.837	0.002	0.002	0.000	0.000	0.000	0.000
443	A	455	GLY	0	0.014	0.001	32.083	0.004	0.004	0.000	0.000	0.000	0.000
444	A	456	ALA	0	-0.102	-0.051	28.949	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	457	VAL	0	0.040	0.027	24.695	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	458	TYR	0	-0.016	-0.017	23.412	0.010	0.010	0.000	0.000	0.000	0.000
447	A	459	VAL	0	0.010	-0.006	18.858	-0.011	-0.011	0.000	0.000	0.000	0.000
448	A	460	GLU	-1	-0.657	-0.802	15.774	-0.150	-0.150	0.000	0.000	0.000	0.000
449	A	461	SER	0	0.029	0.014	13.677	0.010	0.010	0.000	0.000	0.000	0.000
450	A	462	GLU	-1	-0.876	-0.962	15.544	0.013	0.013	0.000	0.000	0.000	0.000
451	A	463	GLU	-1	-1.024	-1.007	12.471	-0.038	-0.038	0.000	0.000	0.000	0.000
452	A	464	LEU	0	0.062	0.031	15.491	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	465	TYR	0	0.006	0.011	17.765	0.004	0.004	0.000	0.000	0.000	0.000
454	A	466	ARG	1	0.917	0.967	15.814	-0.032	-0.032	0.000	0.000	0.000	0.000
455	A	467	ASN	0	-0.003	-0.009	17.822	0.014	0.014	0.000	0.000	0.000	0.000
456	A	468	VAL	0	0.055	0.022	20.964	0.000	0.000	0.000	0.000	0.000	0.000
457	A	469	SER	0	-0.036	-0.032	23.228	0.003	0.003	0.000	0.000	0.000	0.000
458	A	470	LYS	1	0.849	0.931	24.539	0.023	0.023	0.000	0.000	0.000	0.000
459	A	471	GLN	0	-0.017	0.000	23.654	0.008	0.008	0.000	0.000	0.000	0.000
460	A	472	ILE	0	0.005	0.024	25.204	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	473	SER	0	-0.015	-0.001	27.926	0.004	0.004	0.000	0.000	0.000	0.000
462	A	474	GLY	0	-0.015	-0.014	31.407	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	475	ARG	1	0.852	0.930	29.264	0.050	0.050	0.000	0.000	0.000	0.000
464	A	476	LYS	1	0.885	0.960	28.265	0.029	0.029	0.000	0.000	0.000	0.000
465	A	477	VAL	0	0.086	0.045	23.500	-0.004	-0.004	0.000	0.000	0.000	0.000
466	A	478	VAL	0	-0.096	-0.057	25.137	0.009	0.009	0.000	0.000	0.000	0.000
467	A	479	LEU	0	0.016	0.020	18.258	-0.008	-0.008	0.000	0.000	0.000	0.000
468	A	480	ARG	1	0.790	0.901	20.514	0.050	0.050	0.000	0.000	0.000	0.000
469	A	481	ASP	-1	-0.869	-0.927	18.376	-0.046	-0.046	0.000	0.000	0.000	0.000
470	A	482	VAL	0	-0.038	-0.023	13.556	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	483	SER	0	0.023	0.012	16.971	0.012	0.012	0.000	0.000	0.000	0.000
472	A	484	GLN	0	0.086	0.034	19.471	-0.008	-0.008	0.000	0.000	0.000	0.000
473	A	485	GLU	-1	-0.909	-0.937	21.337	-0.056	-0.056	0.000	0.000	0.000	0.000
474	A	486	PHE	0	-0.048	-0.033	18.705	0.001	0.001	0.000	0.000	0.000	0.000
475	A	487	GLY	0	0.029	0.019	19.379	-0.018	-0.018	0.000	0.000	0.000	0.000
476	A	488	THR	0	-0.041	-0.053	18.827	-0.005	-0.005	0.000	0.000	0.000	0.000
477	A	489	ALA	0	-0.049	-0.013	16.633	0.010	0.010	0.000	0.000	0.000	0.000
478	A	490	GLN	0	-0.006	-0.013	16.381	0.007	0.007	0.000	0.000	0.000	0.000
479	A	491	ILE	0	-0.008	-0.007	13.263	-0.016	-0.016	0.000	0.000	0.000	0.000
480	A	492	THR	0	-0.036	-0.009	15.241	0.027	0.027	0.000	0.000	0.000	0.000
481	A	493	THR	0	-0.024	-0.020	12.402	-0.002	-0.002	0.000	0.000	0.000	0.000
482	A	494	LEU	0	0.046	0.034	15.487	0.035	0.035	0.000	0.000	0.000	0.000
483	A	495	ILE	0	-0.017	0.002	11.625	-0.030	-0.030	0.000	0.000	0.000	0.000
484	A	496	ARG	1	0.934	0.944	12.915	0.022	0.022	0.000	0.000	0.000	0.000
485	A	497	GLY	0	-0.021	-0.026	16.612	0.022	0.022	0.000	0.000	0.000	0.000
486	A	498	ASP	-1	-0.867	-0.904	19.118	-0.024	-0.024	0.000	0.000	0.000	0.000
487	A	499	VAL	0	-0.081	-0.041	14.723	0.022	0.022	0.000	0.000	0.000	0.000
488	A	500	VAL	0	0.005	0.013	16.072	-0.024	-0.024	0.000	0.000	0.000	0.000
489	A	501	VAL	0	-0.028	-0.025	10.101	0.061	0.061	0.000	0.000	0.000	0.000
490	A	502	GLY	0	0.009	-0.004	13.261	-0.048	-0.048	0.000	0.000	0.000	0.000
491	A	503	ALA	0	-0.015	0.001	10.864	0.072	0.072	0.000	0.000	0.000	0.000
492	A	504	ALA	0	-0.004	-0.018	12.879	-0.029	-0.029	0.000	0.000	0.000	0.000
493	A	505	ASP	-1	-0.705	-0.819	13.788	-0.143	-0.143	0.000	0.000	0.000	0.000
494	A	506	PRO	0	-0.055	-0.024	11.650	0.027	0.027	0.000	0.000	0.000	0.000
495	A	507	ARG	1	0.699	0.828	13.208	0.202	0.202	0.000	0.000	0.000	0.000
496	A	508	GLY	0	-0.002	-0.006	17.374	0.008	0.008	0.000	0.000	0.000	0.000
497	A	509	ASP	-1	-0.872	-0.918	18.536	-0.014	-0.014	0.000	0.000	0.000	0.000
498	A	510	GLY	0	0.006	0.005	19.101	0.010	0.010	0.000	0.000	0.000	0.000
499	A	511	ILE	0	0.008	0.004	16.417	0.014	0.014	0.000	0.000	0.000	0.000
500	A	512	ALA	0	-0.021	0.006	14.711	-0.017	-0.017	0.000	0.000	0.000	0.000
501	A	513	ILE	0	-0.006	-0.014	16.689	0.034	0.034	0.000	0.000	0.000	0.000
502	A	514	PRO	0	-0.002	0.010	17.035	-0.021	-0.021	0.000	0.000	0.000	0.000
503	A	515	TYR	0	0.003	-0.015	19.006	-0.003	-0.003	0.000	0.000	0.000	0.000
504	A	516	SER	0	0.030	0.027	21.764	-0.006	-0.006	0.000	0.000	0.000	0.000

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