FMO DATABASE

FMODB ID: 39Y6L

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	504
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10541567.826649
FMO2-HF: Nuclear repulsion	10345206.074232
FMO2-HF: Total energy	-196361.752418
FMO2-MP2: Total energy	-196930.778359

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.
-6.623	-12.089	16.91	-5.954	-5.49	0.023

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 : 0.028 / q_NPA : 0.032

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	0.818	0.871	2.160	-8.112	-13.778	16.910	-5.925	-5.319	0.023
4	A	4	SER	0	-0.073	-0.055	5.926	-0.101	-0.101	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.835	0.928	9.560	-0.350	-0.350	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.024	-0.016	8.476	0.340	0.340	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.041	-0.001	7.379	-0.494	-0.494	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.010	0.009	10.917	0.008	0.008	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.005	-0.022	10.663	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.034	-0.041	15.032	-0.033	-0.033	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.027	0.021	18.478	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.892	0.979	20.739	-0.174	-0.174	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.068	0.017	21.864	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.057	-0.014	16.662	0.022	0.022	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.023	0.030	19.986	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.028	0.011	18.136	0.031	0.031	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.022	0.002	20.180	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.011	-0.003	21.089	0.013	0.013	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.032	0.005	22.355	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.881	-0.930	20.621	0.139	0.139	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.019	0.001	22.896	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.011	0.005	26.305	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.024	0.004	22.117	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.022	-0.008	23.094	0.013	0.013	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.004	0.010	25.436	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.044	0.017	27.239	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.884	0.919	23.875	-0.162	-0.162	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.861	-0.929	26.301	0.122	0.122	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.034	-0.010	29.619	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.010	0.009	25.410	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.861	0.929	28.706	-0.126	-0.126	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.747	0.859	30.166	-0.072	-0.072	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.000	0.004	32.383	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.028	0.031	33.190	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.008	-0.007	30.688	0.011	0.011	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.032	-0.005	25.613	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.005	-0.002	28.533	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.731	-0.837	31.465	0.073	0.073	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.014	-0.009	28.059	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.011	0.004	28.857	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.027	0.002	29.774	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.047	0.029	31.405	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.025	-0.011	26.168	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.023	-0.008	29.310	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.060	0.026	31.367	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	MET	0	0.016	0.004	30.108	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.015	0.011	25.939	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.084	-0.030	30.033	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.042	-0.006	32.810	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.022	-0.022	29.032	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.014	0.021	25.315	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.004	0.007	29.213	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.001	-0.007	27.665	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.015	-0.003	25.794	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.091	-0.026	30.312	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.109	0.040	32.630	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.005	-0.001	35.702	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.012	0.011	38.853	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.035	0.015	36.883	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.747	-0.828	36.266	0.016	0.016	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.049	-0.027	32.439	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.023	-0.008	31.815	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.002	-0.004	29.989	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.010	0.020	27.130	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.027	-0.019	28.654	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.790	0.892	26.303	-0.111	-0.111	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.766	-0.886	29.172	0.085	0.085	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.764	-0.864	29.550	0.097	0.097	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.128	-0.063	30.619	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.047	0.026	30.048	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.040	-0.012	31.019	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.034	-0.022	28.108	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.068	-0.020	32.030	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.754	-0.875	32.606	0.043	0.043	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.022	-0.012	33.897	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ASN	0	0.041	0.003	34.944	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.055	0.016	36.277	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.030	-0.008	37.776	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.058	0.017	39.117	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.090	-0.029	42.609	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.018	0.002	45.249	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.031	-0.003	47.223	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.824	0.889	50.131	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.027	-0.001	53.624	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.009	0.005	49.616	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.019	-0.045	53.088	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.061	0.017	51.179	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.859	-0.913	53.616	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.008	0.001	52.216	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.029	-0.037	48.479	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.835	-0.931	53.746	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.070	-0.022	56.144	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.086	-0.036	54.325	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.015	0.003	56.220	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.095	-0.048	50.814	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.051	0.018	51.226	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.864	0.924	42.006	0.018	0.018	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.007	0.026	45.326	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.006	0.007	44.884	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.809	-0.915	38.868	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.819	0.888	36.432	0.025	0.025	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.035	0.024	43.447	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.014	-0.005	46.126	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.008	-0.004	48.681	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.041	0.042	43.204	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.007	0.005	43.872	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.013	-0.012	44.884	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.034	-0.025	41.581	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.016	-0.008	43.637	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.011	0.011	40.947	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.051	0.039	40.041	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.012	0.017	34.224	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.089	0.059	38.014	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.002	-0.008	40.381	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.042	-0.038	36.592	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.006	-0.013	34.191	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.818	-0.896	38.044	0.036	0.036	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.804	-0.880	39.272	0.041	0.041	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.004	-0.009	33.483	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.005	-0.007	37.170	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.738	0.835	39.222	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.809	0.897	38.503	-0.045	-0.045	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.003	0.001	34.398	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.021	0.015	35.590	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.096	-0.084	35.793	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.043	-0.015	35.359	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.857	-0.929	39.128	0.047	0.047	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.020	-0.017	40.279	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.055	0.032	40.440	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.835	-0.907	38.226	0.058	0.058	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.059	-0.023	35.153	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.001	0.000	35.825	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.828	-0.888	38.035	0.041	0.041	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.030	-0.018	33.038	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.045	0.034	35.115	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.038	0.017	35.931	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.861	0.936	34.660	-0.058	-0.058	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.014	-0.029	32.311	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.011	0.003	35.655	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.071	-0.058	38.034	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.031	-0.016	38.088	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.002	-0.009	36.940	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.031	-0.019	29.878	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.023	-0.004	29.880	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.045	-0.003	29.933	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.037	-0.021	24.795	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.002	-0.021	24.796	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.006	-0.012	21.321	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.017	-0.010	25.713	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.009	-0.021	28.954	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.812	-0.899	27.249	-0.089	-0.089	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.037	-0.029	28.328	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.021	0.016	30.790	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.011	-0.012	32.593	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.872	0.912	26.847	0.069	0.069	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.008	-0.002	33.630	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.031	0.002	36.203	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.057	-0.030	37.408	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.003	0.007	37.665	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.024	-0.008	37.936	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.067	0.035	41.683	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.045	-0.015	42.749	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.028	-0.003	43.572	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	ARG	1	1.004	0.998	45.085	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.005	0.012	46.190	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	TRP	0	0.079	0.046	36.606	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.019	-0.006	41.857	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.097	-0.068	43.076	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.004	0.008	40.006	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	PHE	0	-0.004	-0.015	36.397	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.035	-0.021	38.245	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.010	0.021	40.332	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.044	-0.024	40.945	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.009	0.003	44.159	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.044	-0.025	40.036	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.003	-0.008	34.533	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.015	0.014	35.551	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.019	0.009	32.628	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.016	0.007	28.438	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.011	0.000	30.538	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.877	-0.937	31.704	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.027	-0.015	34.379	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.006	0.024	34.187	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.874	0.936	36.858	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	GLN	0	0.010	0.009	35.133	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.024	0.007	40.638	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.841	-0.924	43.935	0.008	0.008	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.027	0.000	37.145	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.000	-0.010	41.295	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.845	-0.901	42.155	0.022	0.022	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.018	-0.024	42.827	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	PHE	0	-0.022	-0.029	36.462	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.886	0.934	42.165	-0.022	-0.022	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.022	0.004	45.023	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	MET	0	-0.063	-0.022	40.684	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.064	-0.037	43.370	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.921	-0.954	44.748	0.032	0.032	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.840	-0.888	48.245	0.019	0.019	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.018	0.023	45.273	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.058	0.009	38.247	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.805	0.896	43.760	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.043	0.023	46.747	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.013	-0.007	42.792	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.100	-0.088	42.483	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.833	-0.937	48.846	0.018	0.018	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.005	0.013	51.152	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.006	-0.037	52.318	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.038	-0.013	44.938	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.026	0.025	49.613	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.918	-0.958	50.680	0.010	0.010	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.028	-0.016	50.007	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.012	0.004	46.135	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.025	-0.015	49.821	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.042	0.018	52.871	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.009	0.000	50.781	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.004	-0.006	47.865	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.919	-0.928	51.852	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	GLY	0	-0.016	-0.007	55.239	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.075	-0.061	50.306	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.016	0.006	52.730	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.024	-0.015	48.911	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	PRO	0	-0.025	-0.003	49.988	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.042	-0.008	46.203	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	SER	0	0.004	-0.011	50.834	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.740	-0.888	52.051	0.012	0.012	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.965	0.993	52.757	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.799	-0.866	49.839	0.008	0.008	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.038	0.027	47.165	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.855	0.925	49.113	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.088	-0.051	50.796	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	TYR	0	-0.070	-0.016	40.914	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.839	0.916	45.243	-0.021	-0.021	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.025	0.026	40.028	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.044	-0.030	40.521	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.015	-0.001	38.901	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.006	-0.005	37.959	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.808	0.898	35.434	-0.049	-0.049	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.034	0.036	31.154	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.016	0.000	31.734	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.026	-0.019	29.985	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.021	-0.017	28.219	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.806	-0.864	28.081	0.053	0.053	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.030	0.005	23.086	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.783	-0.851	23.821	0.045	0.045	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.806	-0.852	22.016	0.073	0.073	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.003	-0.013	18.269	0.008	0.008	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.798	0.880	24.123	-0.061	-0.061	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.011	0.006	23.028	0.008	0.008	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.038	-0.064	25.557	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.771	-0.907	25.423	0.042	0.042	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.010	-0.005	28.898	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.038	-0.045	31.627	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.029	-0.016	35.021	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	ASN	0	-0.020	-0.008	37.424	0.004	0.004	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.005	-0.016	31.857	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.024	0.002	29.598	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.096	0.053	29.104	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	ILE	0	-0.019	-0.014	29.294	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.052	-0.043	29.420	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.024	0.015	24.294	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.025	-0.005	27.095	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.853	-0.922	29.082	0.009	0.009	0.000	0.000	0.000	0.000
263	A	263	TRP	0	0.025	0.014	23.821	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.006	0.001	24.356	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.920	0.960	26.679	-0.023	-0.023	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.015	0.029	29.840	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	MET	0	-0.042	-0.021	22.429	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.880	-0.942	26.813	0.021	0.021	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.105	-0.066	28.333	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	HIS	1	0.743	0.852	28.374	0.009	0.009	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.035	-0.005	28.497	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	TYR	0	-0.074	-0.055	22.815	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.760	-0.864	22.332	0.030	0.030	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.080	-0.069	20.046	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.747	0.829	17.884	-0.062	-0.062	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.003	-0.034	17.513	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	277	MET	0	-0.025	-0.019	19.325	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	278	TRP	0	-0.054	-0.018	11.889	-0.021	-0.021	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.952	-0.968	15.643	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.003	0.011	17.387	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.807	0.896	20.660	0.030	0.030	0.000	0.000	0.000	0.000
282	A	282	ILE	0	0.024	0.007	20.283	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.759	-0.886	22.689	-0.048	-0.048	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.787	-0.864	25.516	-0.020	-0.020	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.003	0.016	20.412	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	PHE	0	0.003	-0.017	23.131	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.880	-0.916	26.929	-0.018	-0.018	0.000	0.000	0.000	0.000
288	A	288	THR	0	-0.004	-0.030	27.197	0.003	0.003	0.000	0.000	0.000	0.000
289	A	289	MET	0	-0.072	0.018	26.368	0.005	0.005	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.828	-0.917	28.587	-0.034	-0.034	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.905	-0.959	31.998	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.049	-0.017	30.245	0.003	0.003	0.000	0.000	0.000	0.000
293	A	293	TYR	0	-0.026	-0.069	27.823	0.003	0.003	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.871	-0.926	33.050	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.847	0.922	34.717	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.792	0.877	32.166	0.016	0.016	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.813	0.895	35.901	0.019	0.019	0.000	0.000	0.000	0.000
298	A	298	LYS	1	0.911	0.952	38.940	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	299	ILE	0	-0.040	-0.002	35.320	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	THR	0	0.010	-0.032	39.471	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.805	-0.869	41.115	0.014	0.014	0.000	0.000	0.000	0.000
302	A	302	PRO	0	0.051	0.016	41.151	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	SER	0	-0.059	-0.056	43.039	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	TYR	0	0.005	-0.024	46.290	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	MET	0	-0.060	0.008	39.701	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	ASN	0	-0.075	-0.016	45.272	0.001	0.001	0.000	0.000	0.000	0.000
307	A	319	GLY	0	-0.011	-0.020	43.701	0.000	0.000	0.000	0.000	0.000	0.000
308	A	320	LEU	0	-0.018	0.002	40.343	0.000	0.000	0.000	0.000	0.000	0.000
309	A	321	PRO	0	-0.011	0.006	40.820	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	322	LYS	1	0.914	0.958	34.711	0.048	0.048	0.000	0.000	0.000	0.000
311	A	323	ARG	1	0.784	0.886	32.559	0.042	0.042	0.000	0.000	0.000	0.000
312	A	324	ASP	-1	-0.899	-0.947	34.351	-0.051	-0.051	0.000	0.000	0.000	0.000
313	A	325	HIS	0	-0.007	0.000	32.295	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	326	ASN	0	0.002	-0.011	26.201	0.005	0.005	0.000	0.000	0.000	0.000
315	A	327	ASP	-1	-0.736	-0.886	27.291	-0.030	-0.030	0.000	0.000	0.000	0.000
316	A	328	ILE	0	-0.067	-0.030	29.266	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	329	GLY	0	0.052	-0.005	30.083	0.005	0.005	0.000	0.000	0.000	0.000
318	A	330	ASP	-1	-0.858	-0.886	28.425	-0.030	-0.030	0.000	0.000	0.000	0.000
319	A	331	THR	0	-0.073	-0.040	27.395	0.006	0.006	0.000	0.000	0.000	0.000
320	A	332	THR	0	0.003	-0.022	25.086	0.001	0.001	0.000	0.000	0.000	0.000
321	A	333	TYR	0	0.026	0.004	21.168	0.003	0.003	0.000	0.000	0.000	0.000
322	A	334	PHE	0	-0.015	-0.019	23.026	0.008	0.008	0.000	0.000	0.000	0.000
323	A	335	SER	0	-0.004	0.030	20.430	0.000	0.000	0.000	0.000	0.000	0.000
324	A	336	ILE	0	-0.018	-0.021	22.138	0.015	0.015	0.000	0.000	0.000	0.000
325	A	337	SER	0	0.030	0.023	20.629	-0.022	-0.022	0.000	0.000	0.000	0.000
326	A	338	ASP	-1	-0.804	-0.926	22.481	0.156	0.156	0.000	0.000	0.000	0.000
327	A	339	SER	0	0.001	-0.010	21.812	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	340	GLU	-1	-0.886	-0.915	23.129	0.123	0.123	0.000	0.000	0.000	0.000
329	A	341	GLY	0	0.056	0.033	24.658	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	342	ARG	1	0.670	0.802	25.683	-0.124	-0.124	0.000	0.000	0.000	0.000
331	A	343	SER	0	-0.003	-0.049	22.997	0.012	0.012	0.000	0.000	0.000	0.000
332	A	344	VAL	0	-0.021	-0.008	25.075	-0.015	-0.015	0.000	0.000	0.000	0.000
333	A	345	SER	0	0.007	0.014	24.212	0.013	0.013	0.000	0.000	0.000	0.000
334	A	346	ILE	0	0.013	0.003	25.677	-0.011	-0.011	0.000	0.000	0.000	0.000
335	A	347	ILE	0	0.005	0.014	26.459	0.003	0.003	0.000	0.000	0.000	0.000
336	A	348	GLN	0	0.026	0.016	28.663	0.003	0.003	0.000	0.000	0.000	0.000
337	A	349	SER	0	-0.011	-0.014	30.212	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	350	ASN	0	-0.032	-0.016	32.611	0.005	0.005	0.000	0.000	0.000	0.000
339	A	351	TYR	0	-0.055	-0.021	32.967	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	352	MET	0	0.010	0.031	32.919	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	353	GLY	0	0.042	0.021	32.127	0.000	0.000	0.000	0.000	0.000	0.000
342	A	354	PHE	0	0.036	0.002	33.175	0.004	0.004	0.000	0.000	0.000	0.000
343	A	355	GLY	0	-0.001	0.013	35.679	0.004	0.004	0.000	0.000	0.000	0.000
344	A	356	SER	0	-0.083	-0.052	37.848	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	357	GLY	0	0.057	0.003	40.934	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	358	ILE	0	-0.053	-0.020	42.124	0.000	0.000	0.000	0.000	0.000	0.000
347	A	359	VAL	0	0.005	0.015	42.463	0.001	0.001	0.000	0.000	0.000	0.000
348	A	360	PRO	0	-0.038	0.005	45.015	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	361	LYS	1	0.779	0.884	47.447	0.001	0.001	0.000	0.000	0.000	0.000
350	A	362	GLY	0	0.051	0.036	48.715	0.001	0.001	0.000	0.000	0.000	0.000
351	A	363	THR	0	-0.014	-0.016	45.263	0.002	0.002	0.000	0.000	0.000	0.000
352	A	364	GLY	0	0.032	0.014	42.667	0.002	0.002	0.000	0.000	0.000	0.000
353	A	365	PHE	0	0.003	-0.003	39.737	0.000	0.000	0.000	0.000	0.000	0.000
354	A	366	VAL	0	-0.021	-0.003	38.833	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	367	LEU	0	-0.004	0.008	39.835	0.002	0.002	0.000	0.000	0.000	0.000
356	A	368	GLN	0	0.008	0.005	38.363	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	369	ASN	0	-0.015	-0.040	37.655	0.001	0.001	0.000	0.000	0.000	0.000
358	A	370	ARG	1	0.930	0.986	32.567	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	371	GLY	0	0.039	0.014	38.863	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	372	SER	0	-0.047	-0.037	40.115	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	373	TYR	0	-0.045	-0.035	35.042	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	374	PHE	0	-0.020	0.011	40.251	0.000	0.000	0.000	0.000	0.000	0.000
363	A	375	THR	0	0.028	0.029	43.612	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	376	LEU	0	0.004	-0.013	45.766	0.002	0.002	0.000	0.000	0.000	0.000
365	A	377	GLN	0	-0.044	-0.024	47.126	0.000	0.000	0.000	0.000	0.000	0.000
366	A	378	ARG	1	0.929	0.949	49.352	0.002	0.002	0.000	0.000	0.000	0.000
367	A	379	ASP	-1	-0.876	-0.928	50.690	-0.007	-0.007	0.000	0.000	0.000	0.000
368	A	380	HIS	0	0.068	0.048	42.203	0.002	0.002	0.000	0.000	0.000	0.000
369	A	381	PRO	0	0.030	0.013	43.795	0.001	0.001	0.000	0.000	0.000	0.000
370	A	382	ASN	0	0.008	0.013	41.412	0.004	0.004	0.000	0.000	0.000	0.000
371	A	383	ALA	0	-0.001	0.014	44.302	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	384	LEU	0	0.010	0.008	47.367	0.002	0.002	0.000	0.000	0.000	0.000
373	A	385	MET	0	-0.039	-0.029	48.422	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	386	PRO	0	0.020	0.021	49.827	0.001	0.001	0.000	0.000	0.000	0.000
375	A	387	GLY	0	-0.064	-0.051	49.945	0.001	0.001	0.000	0.000	0.000	0.000
376	A	388	LYS	1	0.757	0.913	45.474	0.000	0.000	0.000	0.000	0.000	0.000
377	A	389	ARG	1	0.868	0.912	41.343	-0.018	-0.018	0.000	0.000	0.000	0.000
378	A	390	THR	0	0.008	0.008	39.660	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	391	PHE	0	-0.019	-0.021	33.955	0.003	0.003	0.000	0.000	0.000	0.000
380	A	392	HIS	0	-0.028	-0.041	34.851	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	393	THR	0	-0.007	0.000	30.794	0.002	0.002	0.000	0.000	0.000	0.000
382	A	394	LEU	0	-0.026	0.006	29.721	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	395	ALA	0	-0.008	0.035	27.702	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	396	ALA	0	-0.015	-0.006	25.888	0.002	0.002	0.000	0.000	0.000	0.000
385	A	397	CYS	0	-0.022	0.001	22.786	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	398	MET	0	-0.046	-0.004	23.170	0.013	0.013	0.000	0.000	0.000	0.000
387	A	399	VAL	0	0.005	-0.002	20.465	-0.011	-0.011	0.000	0.000	0.000	0.000
388	A	400	GLU	-1	-0.762	-0.850	22.263	0.096	0.096	0.000	0.000	0.000	0.000
389	A	401	LYS	1	0.791	0.873	19.014	-0.108	-0.108	0.000	0.000	0.000	0.000
390	A	402	GLU	-1	-0.877	-0.934	22.926	0.105	0.105	0.000	0.000	0.000	0.000
391	A	403	HIS	0	-0.055	-0.027	26.029	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	404	ASP	-1	-0.782	-0.894	24.311	0.115	0.115	0.000	0.000	0.000	0.000
393	A	405	LEU	0	-0.080	-0.023	21.500	0.000	0.000	0.000	0.000	0.000	0.000
394	A	406	TYR	0	-0.026	-0.028	15.310	0.017	0.017	0.000	0.000	0.000	0.000
395	A	407	ALA	0	0.005	-0.026	17.377	0.027	0.027	0.000	0.000	0.000	0.000
396	A	408	SER	0	-0.001	0.012	19.023	-0.024	-0.024	0.000	0.000	0.000	0.000
397	A	409	LEU	0	0.015	0.000	17.924	0.022	0.022	0.000	0.000	0.000	0.000
398	A	410	GLY	0	0.069	0.022	20.560	-0.014	-0.014	0.000	0.000	0.000	0.000
399	A	411	SER	0	-0.022	-0.040	20.902	0.007	0.007	0.000	0.000	0.000	0.000
400	A	412	MET	0	-0.023	0.020	22.432	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	413	GLY	0	0.058	0.037	23.733	-0.006	-0.006	0.000	0.000	0.000	0.000
402	A	414	GLY	0	0.008	0.004	26.291	0.009	0.009	0.000	0.000	0.000	0.000
403	A	415	ASP	-1	-0.763	-0.881	28.860	-0.015	-0.015	0.000	0.000	0.000	0.000
404	A	416	ILE	0	0.013	0.034	23.544	0.002	0.002	0.000	0.000	0.000	0.000
405	A	417	GLN	0	-0.039	-0.004	24.659	0.005	0.005	0.000	0.000	0.000	0.000
406	A	418	PRO	0	0.061	0.015	23.908	0.003	0.003	0.000	0.000	0.000	0.000
407	A	419	GLN	0	0.040	-0.005	23.076	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	420	VAL	0	-0.024	0.006	18.742	-0.005	-0.005	0.000	0.000	0.000	0.000
409	A	421	GLN	0	-0.052	-0.037	19.158	0.001	0.001	0.000	0.000	0.000	0.000
410	A	422	MET	0	0.028	0.023	19.753	0.012	0.012	0.000	0.000	0.000	0.000
411	A	423	GLN	0	-0.038	-0.036	16.741	-0.018	-0.018	0.000	0.000	0.000	0.000
412	A	424	ILE	0	-0.023	0.001	14.824	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	425	LEU	0	0.000	-0.009	15.399	0.012	0.012	0.000	0.000	0.000	0.000
414	A	426	MET	0	0.007	-0.008	17.464	0.006	0.006	0.000	0.000	0.000	0.000
415	A	427	GLU	-1	-0.773	-0.859	11.557	-0.089	-0.089	0.000	0.000	0.000	0.000
416	A	428	ILE	0	-0.032	-0.006	12.693	0.013	0.013	0.000	0.000	0.000	0.000
417	A	429	LEU	0	-0.034	-0.010	14.596	0.017	0.017	0.000	0.000	0.000	0.000
418	A	430	LYS	1	0.814	0.921	10.068	0.065	0.065	0.000	0.000	0.000	0.000
419	A	431	ASP	-1	-0.866	-0.918	8.109	0.067	0.067	0.000	0.000	0.000	0.000
420	A	432	ASN	0	-0.005	-0.006	11.757	0.014	0.014	0.000	0.000	0.000	0.000
421	A	433	THR	0	-0.087	-0.068	8.421	0.069	0.069	0.000	0.000	0.000	0.000
422	A	434	ASP	-1	-0.787	-0.858	4.365	2.510	2.710	0.000	-0.029	-0.171	0.000
423	A	435	PRO	0	0.042	0.018	7.475	-0.083	-0.083	0.000	0.000	0.000	0.000
424	A	436	GLN	0	-0.004	-0.033	8.853	-0.076	-0.076	0.000	0.000	0.000	0.000
425	A	437	ALA	0	-0.007	-0.005	5.285	-0.195	-0.195	0.000	0.000	0.000	0.000
426	A	438	ILE	0	-0.008	0.000	7.121	-0.275	-0.275	0.000	0.000	0.000	0.000
427	A	439	LEU	0	-0.044	0.002	10.208	-0.074	-0.074	0.000	0.000	0.000	0.000
428	A	440	ASP	-1	-0.724	-0.842	7.833	0.166	0.166	0.000	0.000	0.000	0.000
429	A	441	LYS	1	0.840	0.925	9.357	-0.027	-0.027	0.000	0.000	0.000	0.000
430	A	442	PRO	0	-0.032	-0.016	9.831	0.044	0.044	0.000	0.000	0.000	0.000
431	A	443	ARG	1	0.791	0.883	13.057	0.087	0.087	0.000	0.000	0.000	0.000
432	A	444	TRP	0	-0.014	-0.020	16.515	-0.019	-0.019	0.000	0.000	0.000	0.000
433	A	445	THR	0	0.023	0.015	20.019	0.011	0.011	0.000	0.000	0.000	0.000
434	A	446	GLU	-1	-0.767	-0.891	23.569	-0.058	-0.058	0.000	0.000	0.000	0.000
435	A	447	PRO	0	0.003	0.026	27.016	0.008	0.008	0.000	0.000	0.000	0.000
436	A	448	TYR	0	0.024	-0.012	29.535	0.000	0.000	0.000	0.000	0.000	0.000
437	A	449	THR	0	-0.020	-0.024	33.184	0.005	0.005	0.000	0.000	0.000	0.000
438	A	450	ILE	0	-0.038	-0.014	35.617	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	451	TYR	0	-0.061	-0.056	37.808	0.002	0.002	0.000	0.000	0.000	0.000
440	A	452	GLU	-1	-0.779	-0.838	36.398	-0.034	-0.034	0.000	0.000	0.000	0.000
441	A	453	ALA	0	-0.010	-0.005	36.702	0.003	0.003	0.000	0.000	0.000	0.000
442	A	454	PRO	0	0.014	0.018	31.938	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	455	GLY	0	0.055	0.018	31.784	0.001	0.001	0.000	0.000	0.000	0.000
444	A	456	ALA	0	-0.102	-0.041	29.139	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	457	VAL	0	-0.004	0.005	25.263	0.003	0.003	0.000	0.000	0.000	0.000
446	A	458	TYR	0	0.006	-0.006	23.436	-0.011	-0.011	0.000	0.000	0.000	0.000
447	A	459	VAL	0	0.004	-0.015	18.663	0.005	0.005	0.000	0.000	0.000	0.000
448	A	460	GLU	-1	-0.659	-0.791	15.521	-0.211	-0.211	0.000	0.000	0.000	0.000
449	A	461	SER	0	0.026	0.001	13.438	-0.041	-0.041	0.000	0.000	0.000	0.000
450	A	462	GLU	-1	-0.779	-0.882	15.352	-0.208	-0.208	0.000	0.000	0.000	0.000
451	A	463	GLU	-1	-0.991	-0.984	12.383	-0.227	-0.227	0.000	0.000	0.000	0.000
452	A	464	LEU	0	0.053	0.024	15.285	0.037	0.037	0.000	0.000	0.000	0.000
453	A	465	TYR	0	0.002	0.010	17.594	0.028	0.028	0.000	0.000	0.000	0.000
454	A	466	ARG	1	0.829	0.887	16.915	0.243	0.243	0.000	0.000	0.000	0.000
455	A	467	ASN	0	-0.001	-0.005	16.578	0.022	0.022	0.000	0.000	0.000	0.000
456	A	468	VAL	0	0.056	0.029	20.615	0.014	0.014	0.000	0.000	0.000	0.000
457	A	469	SER	0	-0.031	-0.036	23.021	0.012	0.012	0.000	0.000	0.000	0.000
458	A	470	LYS	1	0.798	0.902	24.102	0.078	0.078	0.000	0.000	0.000	0.000
459	A	471	GLN	0	-0.065	-0.037	23.669	0.006	0.006	0.000	0.000	0.000	0.000
460	A	472	ILE	0	0.021	0.035	25.175	0.007	0.007	0.000	0.000	0.000	0.000
461	A	473	SER	0	-0.004	0.004	27.983	-0.003	-0.003	0.000	0.000	0.000	0.000
462	A	474	GLY	0	-0.003	-0.011	31.425	0.002	0.002	0.000	0.000	0.000	0.000
463	A	475	ARG	1	0.747	0.848	29.157	0.052	0.052	0.000	0.000	0.000	0.000
464	A	476	LYS	1	0.899	0.949	28.041	0.104	0.104	0.000	0.000	0.000	0.000
465	A	477	VAL	0	0.066	0.045	23.157	0.001	0.001	0.000	0.000	0.000	0.000
466	A	478	VAL	0	-0.072	-0.040	24.724	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	479	LEU	0	-0.007	0.004	17.931	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	480	ARG	1	0.716	0.829	20.231	0.164	0.164	0.000	0.000	0.000	0.000
469	A	481	ASP	-1	-0.838	-0.913	18.616	-0.240	-0.240	0.000	0.000	0.000	0.000
470	A	482	VAL	0	-0.028	-0.007	13.492	0.024	0.024	0.000	0.000	0.000	0.000
471	A	483	SER	0	-0.017	-0.014	16.865	0.013	0.013	0.000	0.000	0.000	0.000
472	A	484	GLN	0	0.096	0.035	19.743	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	485	GLU	-1	-0.847	-0.870	21.783	-0.108	-0.108	0.000	0.000	0.000	0.000
474	A	486	PHE	0	-0.040	-0.017	18.844	0.002	0.002	0.000	0.000	0.000	0.000
475	A	487	GLY	0	0.030	0.024	19.509	0.008	0.008	0.000	0.000	0.000	0.000
476	A	488	THR	0	-0.044	-0.050	19.198	-0.018	-0.018	0.000	0.000	0.000	0.000
477	A	489	ALA	0	-0.027	-0.009	17.271	0.010	0.010	0.000	0.000	0.000	0.000
478	A	490	GLN	0	-0.041	-0.025	17.180	0.015	0.015	0.000	0.000	0.000	0.000
479	A	491	ILE	0	-0.009	-0.010	14.523	-0.017	-0.017	0.000	0.000	0.000	0.000
480	A	492	THR	0	-0.039	-0.012	16.615	0.042	0.042	0.000	0.000	0.000	0.000
481	A	493	THR	0	-0.026	-0.027	13.404	-0.019	-0.019	0.000	0.000	0.000	0.000
482	A	494	LEU	0	0.023	0.031	16.554	0.026	0.026	0.000	0.000	0.000	0.000
483	A	495	ILE	0	0.004	0.011	11.827	-0.009	-0.009	0.000	0.000	0.000	0.000
484	A	496	ARG	1	0.927	0.944	12.538	-0.412	-0.412	0.000	0.000	0.000	0.000
485	A	497	GLY	0	-0.024	-0.016	16.802	0.033	0.033	0.000	0.000	0.000	0.000
486	A	498	ASP	-1	-0.869	-0.923	19.598	0.192	0.192	0.000	0.000	0.000	0.000
487	A	499	VAL	0	-0.072	-0.032	14.933	0.009	0.009	0.000	0.000	0.000	0.000
488	A	500	VAL	0	0.007	0.018	16.575	0.002	0.002	0.000	0.000	0.000	0.000
489	A	501	VAL	0	-0.025	-0.024	11.098	0.064	0.064	0.000	0.000	0.000	0.000
490	A	502	GLY	0	0.024	0.003	13.954	-0.080	-0.080	0.000	0.000	0.000	0.000
491	A	503	ALA	0	-0.030	0.001	12.239	0.106	0.106	0.000	0.000	0.000	0.000
492	A	504	ALA	0	0.012	-0.013	14.210	-0.071	-0.071	0.000	0.000	0.000	0.000
493	A	505	ASP	-1	-0.670	-0.796	14.213	-0.012	-0.012	0.000	0.000	0.000	0.000
494	A	506	PRO	0	-0.061	-0.035	11.879	0.004	0.004	0.000	0.000	0.000	0.000
495	A	507	ARG	1	0.670	0.801	13.353	0.118	0.118	0.000	0.000	0.000	0.000
496	A	508	GLY	0	0.034	0.009	17.892	0.001	0.001	0.000	0.000	0.000	0.000
497	A	509	ASP	-1	-0.816	-0.860	19.022	-0.014	-0.014	0.000	0.000	0.000	0.000
498	A	510	GLY	0	0.006	0.007	19.348	0.015	0.015	0.000	0.000	0.000	0.000
499	A	511	ILE	0	-0.046	-0.025	16.786	0.021	0.021	0.000	0.000	0.000	0.000
500	A	512	ALA	0	-0.002	0.013	15.510	-0.019	-0.019	0.000	0.000	0.000	0.000
501	A	513	ILE	0	-0.014	-0.015	17.277	0.030	0.030	0.000	0.000	0.000	0.000
502	A	514	PRO	0	-0.001	0.007	17.675	-0.016	-0.016	0.000	0.000	0.000	0.000
503	A	515	TYR	0	-0.003	-0.010	19.736	-0.023	-0.023	0.000	0.000	0.000	0.000
504	A	516	SER	0	0.010	0.030	21.917	-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)