FMO DATABASE

FMODB ID: YVLM2

Calculation Name: 4GAX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GAX

Chain ID: A

ChEMBL ID:

UniProt ID: M4GGS1

Base Structure: X-ray

Registration Date: 2023-09-24

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	525
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11554682.287417
FMO2-HF: Nuclear repulsion	11341966.417574
FMO2-HF: Total energy	-212715.869843
FMO2-MP2: Total energy	-213340.059083

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:13:ALA)

Summations of interaction energy for fragment #1(A:13:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.889	0.808	-0.011	-1.387	-1.299	0.005

Interaction energy analysis for fragmet #1(A:13:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.025

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	15	PHE	0	0.049	0.031	3.825	-1.072	1.477	-0.009	-1.379	-1.161	0.005
4	A	16	SER	0	-0.013	0.005	6.210	0.029	0.029	0.000	0.000	0.000	0.000
5	A	17	PRO	0	0.033	0.011	9.874	-0.042	-0.042	0.000	0.000	0.000	0.000
6	A	18	SER	0	0.044	0.029	12.703	0.086	0.086	0.000	0.000	0.000	0.000
7	A	19	ILE	0	-0.055	-0.032	15.134	0.024	0.024	0.000	0.000	0.000	0.000
8	A	20	TRP	0	-0.044	-0.037	17.458	0.054	0.054	0.000	0.000	0.000	0.000
9	A	21	GLY	0	-0.007	0.004	19.319	0.021	0.021	0.000	0.000	0.000	0.000
10	A	22	ASP	-1	-0.785	-0.893	20.778	-0.309	-0.309	0.000	0.000	0.000	0.000
11	A	23	GLN	0	-0.042	-0.012	23.667	0.012	0.012	0.000	0.000	0.000	0.000
12	A	24	PHE	0	0.033	0.004	22.730	0.020	0.020	0.000	0.000	0.000	0.000
13	A	25	LEU	0	0.005	0.025	23.906	0.008	0.008	0.000	0.000	0.000	0.000
14	A	26	ILE	0	-0.035	-0.018	26.330	0.008	0.008	0.000	0.000	0.000	0.000
15	A	27	VAL	0	-0.033	-0.017	29.910	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	28	ASP	-1	-0.857	-0.930	32.299	-0.100	-0.100	0.000	0.000	0.000	0.000
17	A	29	ASN	0	-0.036	-0.025	33.989	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	30	GLN	0	-0.066	-0.028	36.771	0.006	0.006	0.000	0.000	0.000	0.000
19	A	31	VAL	0	-0.012	0.007	40.427	0.001	0.001	0.000	0.000	0.000	0.000
20	A	32	GLU	-1	-0.911	-0.952	43.143	-0.060	-0.060	0.000	0.000	0.000	0.000
21	A	33	GLN	0	0.037	-0.006	46.896	0.001	0.001	0.000	0.000	0.000	0.000
22	A	34	GLY	0	-0.019	-0.009	49.812	0.002	0.002	0.000	0.000	0.000	0.000
23	A	35	VAL	0	0.042	0.021	45.345	0.003	0.003	0.000	0.000	0.000	0.000
24	A	36	GLU	-1	-0.807	-0.883	47.767	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	37	GLN	0	-0.026	-0.034	48.742	0.001	0.001	0.000	0.000	0.000	0.000
26	A	38	ILE	0	0.000	-0.002	50.420	0.002	0.002	0.000	0.000	0.000	0.000
27	A	39	VAL	0	0.024	0.009	46.018	0.002	0.002	0.000	0.000	0.000	0.000
28	A	40	LYS	1	0.802	0.888	49.195	0.048	0.048	0.000	0.000	0.000	0.000
29	A	41	ASP	-1	-0.826	-0.897	51.505	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	42	LEU	0	-0.005	0.004	49.523	0.002	0.002	0.000	0.000	0.000	0.000
31	A	43	LYS	1	0.852	0.918	45.878	0.052	0.052	0.000	0.000	0.000	0.000
32	A	44	LYS	1	0.832	0.910	51.464	0.037	0.037	0.000	0.000	0.000	0.000
33	A	45	GLU	-1	-0.847	-0.905	54.484	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	46	VAL	0	0.018	0.007	49.736	0.002	0.002	0.000	0.000	0.000	0.000
35	A	47	ARG	1	0.836	0.908	49.548	0.039	0.039	0.000	0.000	0.000	0.000
36	A	48	GLN	0	-0.042	-0.018	54.585	0.001	0.001	0.000	0.000	0.000	0.000
37	A	49	LEU	0	-0.022	-0.016	54.443	0.001	0.001	0.000	0.000	0.000	0.000
38	A	50	LEU	0	0.010	-0.005	50.359	0.001	0.001	0.000	0.000	0.000	0.000
39	A	51	LYS	1	0.869	0.915	54.848	0.023	0.023	0.000	0.000	0.000	0.000
40	A	52	GLU	-1	-0.820	-0.907	58.119	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	53	ALA	0	-0.079	-0.040	56.169	0.001	0.001	0.000	0.000	0.000	0.000
42	A	54	LEU	0	0.018	0.016	55.974	0.001	0.001	0.000	0.000	0.000	0.000
43	A	55	ASP	-1	-0.840	-0.892	58.553	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	56	ILE	0	-0.021	-0.013	61.808	0.001	0.001	0.000	0.000	0.000	0.000
45	A	57	PRO	0	0.061	0.027	61.474	0.000	0.000	0.000	0.000	0.000	0.000
46	A	58	MET	0	-0.021	-0.012	61.230	0.000	0.000	0.000	0.000	0.000	0.000
47	A	59	LYS	1	0.837	0.923	59.572	0.019	0.019	0.000	0.000	0.000	0.000
48	A	60	HIS	0	0.073	0.045	57.267	0.000	0.000	0.000	0.000	0.000	0.000
49	A	61	ALA	0	0.008	-0.002	55.539	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	62	ASN	0	-0.027	-0.021	54.454	0.000	0.000	0.000	0.000	0.000	0.000
51	A	63	LEU	0	0.002	0.014	53.216	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	64	LEU	0	0.019	0.015	50.825	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	65	LYS	1	0.858	0.921	48.217	0.019	0.019	0.000	0.000	0.000	0.000
54	A	66	LEU	0	-0.005	0.010	49.135	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	67	VAL	0	0.032	0.010	46.840	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	68	ASP	-1	-0.798	-0.881	44.208	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	69	GLU	-1	-0.848	-0.889	44.289	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	70	ILE	0	-0.007	-0.004	44.566	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	71	GLN	0	-0.009	-0.015	41.587	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	72	ARG	1	0.737	0.856	40.030	0.024	0.024	0.000	0.000	0.000	0.000
61	A	73	LEU	0	-0.044	-0.024	39.775	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	74	GLY	0	0.003	0.004	38.562	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	75	ILE	0	-0.048	-0.031	39.317	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	76	SER	0	0.006	-0.022	41.398	0.001	0.001	0.000	0.000	0.000	0.000
65	A	77	TYR	0	0.009	-0.016	39.630	0.000	0.000	0.000	0.000	0.000	0.000
66	A	78	LEU	0	-0.089	-0.036	42.280	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	79	PHE	0	-0.055	-0.040	45.430	0.001	0.001	0.000	0.000	0.000	0.000
68	A	80	GLU	-1	-0.798	-0.892	41.273	-0.045	-0.045	0.000	0.000	0.000	0.000
69	A	81	GLN	0	0.016	0.020	45.859	0.001	0.001	0.000	0.000	0.000	0.000
70	A	82	GLU	-1	-0.749	-0.872	49.040	-0.034	-0.034	0.000	0.000	0.000	0.000
71	A	83	ILE	0	-0.025	-0.006	45.517	0.002	0.002	0.000	0.000	0.000	0.000
72	A	84	ASP	-1	-0.838	-0.904	45.839	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	85	HIS	0	-0.020	-0.003	48.535	0.001	0.001	0.000	0.000	0.000	0.000
74	A	86	ALA	0	-0.023	-0.013	51.249	0.002	0.002	0.000	0.000	0.000	0.000
75	A	87	LEU	0	-0.028	-0.021	46.638	0.002	0.002	0.000	0.000	0.000	0.000
76	A	88	GLN	0	-0.029	-0.019	50.733	0.000	0.000	0.000	0.000	0.000	0.000
77	A	89	HIS	0	0.029	0.014	52.462	0.001	0.001	0.000	0.000	0.000	0.000
78	A	90	ILE	0	-0.056	-0.022	52.983	0.002	0.002	0.000	0.000	0.000	0.000
79	A	91	TYR	0	0.014	-0.007	51.850	0.001	0.001	0.000	0.000	0.000	0.000
80	A	92	GLU	-1	-0.896	-0.938	54.170	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	93	THR	0	-0.099	-0.049	57.287	0.001	0.001	0.000	0.000	0.000	0.000
82	A	94	TYR	0	-0.058	-0.052	56.926	0.001	0.001	0.000	0.000	0.000	0.000
83	A	95	GLY	0	0.033	0.029	56.446	0.001	0.001	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.828	-0.933	52.718	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	97	ASN	0	-0.079	-0.037	55.140	0.002	0.002	0.000	0.000	0.000	0.000
86	A	98	TRP	0	-0.053	-0.001	54.932	0.000	0.000	0.000	0.000	0.000	0.000
87	A	99	SER	0	0.015	-0.003	56.799	0.001	0.001	0.000	0.000	0.000	0.000
88	A	100	GLY	0	0.011	0.012	57.892	0.000	0.000	0.000	0.000	0.000	0.000
89	A	101	ALA	0	-0.013	-0.024	57.003	0.000	0.000	0.000	0.000	0.000	0.000
90	A	102	ARG	1	0.808	0.863	50.877	0.014	0.014	0.000	0.000	0.000	0.000
91	A	103	SER	0	0.027	0.028	51.968	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	104	SER	0	0.046	0.012	48.229	0.000	0.000	0.000	0.000	0.000	0.000
93	A	105	LEU	0	0.006	0.021	46.497	0.000	0.000	0.000	0.000	0.000	0.000
94	A	106	TRP	0	0.012	0.006	47.925	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	107	PHE	0	0.027	0.011	44.843	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	108	ARG	1	0.848	0.891	41.580	0.019	0.019	0.000	0.000	0.000	0.000
97	A	109	LEU	0	-0.030	-0.015	44.020	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	110	MET	0	-0.028	0.003	45.590	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	111	ARG	1	0.748	0.832	43.038	0.003	0.003	0.000	0.000	0.000	0.000
100	A	112	LYS	1	0.935	0.971	38.139	0.032	0.032	0.000	0.000	0.000	0.000
101	A	113	GLN	0	-0.046	-0.030	41.461	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	114	GLY	0	-0.012	0.002	42.851	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	115	TYR	0	0.001	-0.013	43.618	0.001	0.001	0.000	0.000	0.000	0.000
104	A	116	PHE	0	-0.007	-0.004	43.771	0.000	0.000	0.000	0.000	0.000	0.000
105	A	117	VAL	0	-0.010	0.000	47.062	0.001	0.001	0.000	0.000	0.000	0.000
106	A	118	THR	0	0.042	0.011	48.424	0.001	0.001	0.000	0.000	0.000	0.000
107	A	119	CYS	0	-0.030	-0.034	47.677	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	120	ASP	-1	-0.836	-0.904	50.411	0.002	0.002	0.000	0.000	0.000	0.000
109	A	121	VAL	0	-0.028	-0.004	51.532	0.000	0.000	0.000	0.000	0.000	0.000
110	A	122	PHE	0	-0.032	-0.029	48.200	0.000	0.000	0.000	0.000	0.000	0.000
111	A	123	ASN	0	-0.018	-0.006	53.021	0.001	0.001	0.000	0.000	0.000	0.000
112	A	124	ASN	0	0.017	-0.002	55.850	0.001	0.001	0.000	0.000	0.000	0.000
113	A	125	HIS	0	-0.052	-0.014	52.307	0.000	0.000	0.000	0.000	0.000	0.000
114	A	126	LYS	1	0.818	0.901	52.347	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	127	ASP	-1	-0.861	-0.956	56.727	0.003	0.003	0.000	0.000	0.000	0.000
116	A	128	GLU	-1	-0.940	-0.965	59.859	0.006	0.006	0.000	0.000	0.000	0.000
117	A	129	SER	0	-0.036	-0.024	60.683	0.000	0.000	0.000	0.000	0.000	0.000
118	A	130	GLY	0	0.030	0.025	57.565	0.001	0.001	0.000	0.000	0.000	0.000
119	A	131	VAL	0	-0.030	-0.009	54.998	0.001	0.001	0.000	0.000	0.000	0.000
120	A	132	PHE	0	0.020	0.009	49.711	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	133	LYS	1	0.910	0.968	54.506	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	134	GLN	0	0.024	0.007	56.046	0.000	0.000	0.000	0.000	0.000	0.000
123	A	135	SER	0	0.003	0.001	57.333	0.000	0.000	0.000	0.000	0.000	0.000
124	A	136	LEU	0	0.024	0.017	52.757	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	137	LYS	1	0.870	0.933	52.411	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	138	ASN	0	-0.058	-0.020	53.170	0.000	0.000	0.000	0.000	0.000	0.000
127	A	139	HIS	0	0.025	0.013	53.447	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	140	VAL	0	0.060	0.027	47.859	0.000	0.000	0.000	0.000	0.000	0.000
129	A	141	GLU	-1	-0.795	-0.883	48.451	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	142	GLY	0	0.010	0.013	48.814	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	143	LEU	0	-0.015	-0.011	47.698	0.001	0.001	0.000	0.000	0.000	0.000
132	A	144	LEU	0	0.015	0.009	43.023	0.001	0.001	0.000	0.000	0.000	0.000
133	A	145	GLU	-1	-0.823	-0.908	44.575	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	146	LEU	0	-0.041	-0.023	46.112	0.000	0.000	0.000	0.000	0.000	0.000
135	A	147	TYR	0	-0.015	-0.021	37.311	0.002	0.002	0.000	0.000	0.000	0.000
136	A	148	GLU	-1	-0.782	-0.897	39.224	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	149	ALA	0	-0.051	-0.018	41.533	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	150	THR	0	-0.039	-0.031	41.748	0.001	0.001	0.000	0.000	0.000	0.000
139	A	151	SER	0	0.021	0.003	37.542	0.002	0.002	0.000	0.000	0.000	0.000
140	A	152	MET	0	-0.051	-0.008	38.366	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	153	ARG	1	0.736	0.866	37.500	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	154	VAL	0	0.020	0.013	39.968	0.000	0.000	0.000	0.000	0.000	0.000
143	A	155	PRO	0	-0.002	-0.009	39.086	0.001	0.001	0.000	0.000	0.000	0.000
144	A	156	GLY	0	0.015	0.009	41.707	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	157	GLU	-1	-0.701	-0.798	44.496	0.001	0.001	0.000	0.000	0.000	0.000
146	A	158	ILE	0	0.022	-0.003	45.896	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	159	ILE	0	0.008	0.008	47.218	0.000	0.000	0.000	0.000	0.000	0.000
148	A	160	LEU	0	0.009	-0.012	44.279	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	161	GLU	-1	-0.779	-0.860	40.993	0.016	0.016	0.000	0.000	0.000	0.000
150	A	162	ASP	-1	-0.874	-0.933	43.955	0.012	0.012	0.000	0.000	0.000	0.000
151	A	163	ALA	0	-0.010	-0.010	46.376	0.000	0.000	0.000	0.000	0.000	0.000
152	A	164	LEU	0	-0.001	0.038	38.734	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	165	VAL	0	0.051	0.027	42.642	0.000	0.000	0.000	0.000	0.000	0.000
154	A	166	PHE	0	-0.026	0.004	44.165	0.000	0.000	0.000	0.000	0.000	0.000
155	A	167	THR	0	-0.008	-0.029	44.504	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	168	GLN	0	0.064	0.024	37.659	0.001	0.001	0.000	0.000	0.000	0.000
157	A	169	SER	0	-0.045	-0.018	42.763	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	170	HIS	0	-0.008	-0.025	45.016	0.000	0.000	0.000	0.000	0.000	0.000
159	A	171	LEU	0	0.018	0.002	43.508	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	172	SER	0	-0.007	-0.015	41.712	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	173	ILE	0	-0.041	-0.010	43.420	0.000	0.000	0.000	0.000	0.000	0.000
162	A	174	ILE	0	0.022	0.009	46.776	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	175	ALA	0	0.016	0.018	43.055	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	176	LYS	1	0.849	0.921	43.993	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	177	ASP	-1	-0.869	-0.914	45.399	0.003	0.003	0.000	0.000	0.000	0.000
166	A	178	THR	0	-0.020	-0.038	46.906	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	179	LEU	0	0.007	0.023	43.245	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	180	SER	0	-0.038	-0.026	46.624	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	181	ILE	0	-0.055	-0.022	49.751	0.000	0.000	0.000	0.000	0.000	0.000
170	A	182	ASN	0	0.012	-0.008	48.003	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	183	PRO	0	0.078	0.038	44.489	0.000	0.000	0.000	0.000	0.000	0.000
172	A	184	ALA	0	0.042	0.047	43.359	0.000	0.000	0.000	0.000	0.000	0.000
173	A	185	LEU	0	0.009	0.006	43.438	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	186	SER	0	-0.002	-0.022	43.355	0.000	0.000	0.000	0.000	0.000	0.000
175	A	187	THR	0	-0.049	-0.029	38.430	0.001	0.001	0.000	0.000	0.000	0.000
176	A	188	GLU	-1	-0.762	-0.861	39.271	-0.025	-0.025	0.000	0.000	0.000	0.000
177	A	189	ILE	0	-0.018	-0.011	40.191	0.000	0.000	0.000	0.000	0.000	0.000
178	A	190	GLN	0	0.035	0.012	37.257	0.001	0.001	0.000	0.000	0.000	0.000
179	A	191	ARG	1	0.715	0.846	35.369	0.032	0.032	0.000	0.000	0.000	0.000
180	A	192	ALA	0	0.046	0.028	35.463	0.000	0.000	0.000	0.000	0.000	0.000
181	A	193	LEU	0	-0.042	-0.019	36.946	0.001	0.001	0.000	0.000	0.000	0.000
182	A	194	LYS	1	0.817	0.918	31.440	0.010	0.010	0.000	0.000	0.000	0.000
183	A	195	LYS	1	0.884	0.941	26.853	0.022	0.022	0.000	0.000	0.000	0.000
184	A	196	PRO	0	0.024	0.046	33.167	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	197	LEU	0	-0.021	-0.031	34.755	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	198	TRP	0	-0.074	-0.051	35.884	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	199	LYS	1	0.861	0.927	29.645	0.004	0.004	0.000	0.000	0.000	0.000
188	A	200	ARG	1	0.811	0.900	30.789	0.027	0.027	0.000	0.000	0.000	0.000
189	A	201	LEU	0	0.049	0.030	27.617	0.000	0.000	0.000	0.000	0.000	0.000
190	A	202	PRO	0	0.036	0.017	31.668	0.000	0.000	0.000	0.000	0.000	0.000
191	A	203	ARG	1	0.883	0.947	31.673	0.080	0.080	0.000	0.000	0.000	0.000
192	A	204	ILE	0	0.028	0.003	27.671	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	205	GLU	-1	-0.721	-0.819	32.122	-0.029	-0.029	0.000	0.000	0.000	0.000
194	A	206	ALA	0	0.040	0.026	35.565	0.002	0.002	0.000	0.000	0.000	0.000
195	A	207	VAL	0	-0.024	-0.013	32.025	0.003	0.003	0.000	0.000	0.000	0.000
196	A	208	GLN	0	-0.022	0.005	31.772	0.006	0.006	0.000	0.000	0.000	0.000
197	A	209	TYR	0	0.015	-0.007	36.669	0.004	0.004	0.000	0.000	0.000	0.000
198	A	210	ILE	0	-0.004	0.001	38.641	0.002	0.002	0.000	0.000	0.000	0.000
199	A	211	PRO	0	-0.008	-0.005	38.509	0.002	0.002	0.000	0.000	0.000	0.000
200	A	212	PHE	0	0.012	0.010	41.421	0.003	0.003	0.000	0.000	0.000	0.000
201	A	213	TYR	0	0.006	-0.023	43.093	0.002	0.002	0.000	0.000	0.000	0.000
202	A	214	GLU	-1	-0.847	-0.919	44.657	-0.040	-0.040	0.000	0.000	0.000	0.000
203	A	215	GLN	0	-0.078	-0.048	45.326	0.002	0.002	0.000	0.000	0.000	0.000
204	A	216	GLN	0	0.003	0.010	47.213	0.001	0.001	0.000	0.000	0.000	0.000
205	A	217	ASP	-1	-0.855	-0.915	49.752	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	218	SER	0	-0.071	-0.056	53.370	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	219	HIS	0	-0.011	0.020	49.462	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	220	ASN	0	0.056	0.016	51.194	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	221	LYS	1	0.863	0.908	50.723	0.025	0.025	0.000	0.000	0.000	0.000
210	A	222	THR	0	-0.046	-0.032	51.111	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	223	LEU	0	-0.014	-0.008	47.831	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	224	ILE	0	0.033	0.024	44.261	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	225	LYS	1	0.942	0.980	45.812	0.035	0.035	0.000	0.000	0.000	0.000
214	A	226	LEU	0	-0.010	-0.003	46.171	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	227	ALA	0	0.018	0.005	42.614	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	228	LYS	1	0.799	0.893	41.588	0.042	0.042	0.000	0.000	0.000	0.000
217	A	229	LEU	0	-0.006	0.003	41.412	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	230	GLU	-1	-0.749	-0.872	41.784	-0.061	-0.061	0.000	0.000	0.000	0.000
219	A	231	PHE	0	-0.047	-0.007	33.560	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	232	ASN	0	0.066	0.026	37.007	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	233	LEU	0	0.015	0.016	37.538	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	234	LEU	0	-0.017	-0.006	35.240	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	235	GLN	0	-0.046	-0.043	32.239	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	236	SER	0	-0.011	-0.012	32.906	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	237	LEU	0	0.021	0.033	33.858	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	238	HIS	0	-0.047	-0.045	29.921	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	239	ARG	1	0.877	0.947	28.732	0.127	0.127	0.000	0.000	0.000	0.000
228	A	240	GLU	-1	-0.890	-0.949	29.645	-0.118	-0.118	0.000	0.000	0.000	0.000
229	A	241	GLU	-1	-0.755	-0.800	28.846	-0.124	-0.124	0.000	0.000	0.000	0.000
230	A	242	LEU	0	0.037	0.022	22.647	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	243	SER	0	-0.002	0.006	25.397	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	244	GLN	0	-0.093	-0.055	27.520	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	245	LEU	0	-0.005	0.003	23.063	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	246	SER	0	0.003	-0.016	22.049	-0.030	-0.030	0.000	0.000	0.000	0.000
235	A	247	LYS	1	0.807	0.897	22.509	0.160	0.160	0.000	0.000	0.000	0.000
236	A	248	TRP	0	-0.003	0.004	19.541	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	249	TRP	0	0.015	-0.006	13.606	0.011	0.011	0.000	0.000	0.000	0.000
238	A	250	LYS	1	0.814	0.876	18.927	0.299	0.299	0.000	0.000	0.000	0.000
239	A	251	ALA	0	-0.043	-0.020	20.750	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	252	PHE	0	0.021	0.020	14.306	0.003	0.003	0.000	0.000	0.000	0.000
241	A	253	ASP	-1	-0.836	-0.897	17.097	-0.596	-0.596	0.000	0.000	0.000	0.000
242	A	254	VAL	0	0.087	0.042	11.360	-0.042	-0.042	0.000	0.000	0.000	0.000
243	A	255	LYS	1	0.851	0.930	11.509	0.685	0.685	0.000	0.000	0.000	0.000
244	A	256	ASN	0	-0.120	-0.081	12.358	-0.144	-0.144	0.000	0.000	0.000	0.000
245	A	257	ASN	0	-0.026	-0.025	13.465	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	258	ALA	0	0.003	0.016	11.033	0.064	0.064	0.000	0.000	0.000	0.000
247	A	259	PRO	0	-0.024	-0.001	8.263	-0.099	-0.099	0.000	0.000	0.000	0.000
248	A	260	TYR	0	-0.036	-0.013	5.040	-0.620	-0.620	0.000	0.000	0.000	0.000
249	A	261	SER	0	-0.036	-0.024	4.879	-0.124	-0.061	-0.001	-0.003	-0.059	0.000
250	A	262	ARG	1	0.846	0.903	7.413	0.411	0.411	0.000	0.000	0.000	0.000
251	A	263	ASP	-1	-0.824	-0.910	9.332	-0.469	-0.469	0.000	0.000	0.000	0.000
252	A	264	ARG	1	0.768	0.855	11.008	0.583	0.583	0.000	0.000	0.000	0.000
253	A	265	ILE	0	0.059	0.040	14.636	0.056	0.056	0.000	0.000	0.000	0.000
254	A	266	VAL	0	-0.021	-0.007	18.126	0.038	0.038	0.000	0.000	0.000	0.000
255	A	267	GLU	-1	-0.806	-0.902	15.768	-0.274	-0.274	0.000	0.000	0.000	0.000
256	A	268	CYS	0	-0.011	0.007	16.563	0.025	0.025	0.000	0.000	0.000	0.000
257	A	269	TYR	0	-0.004	-0.033	19.218	0.028	0.028	0.000	0.000	0.000	0.000
258	A	270	PHE	0	-0.039	-0.019	21.454	0.023	0.023	0.000	0.000	0.000	0.000
259	A	271	TRP	0	0.041	0.011	17.086	0.017	0.017	0.000	0.000	0.000	0.000
260	A	272	ALA	0	0.029	0.011	22.532	0.016	0.016	0.000	0.000	0.000	0.000
261	A	273	LEU	0	-0.060	-0.025	24.938	0.016	0.016	0.000	0.000	0.000	0.000
262	A	274	ALA	0	-0.037	-0.009	25.904	0.011	0.011	0.000	0.000	0.000	0.000
263	A	275	SER	0	-0.032	-0.019	27.617	0.011	0.011	0.000	0.000	0.000	0.000
264	A	276	ARG	1	0.849	0.905	29.228	0.068	0.068	0.000	0.000	0.000	0.000
265	A	277	PHE	0	0.063	0.041	31.369	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	278	GLU	-1	-0.733	-0.842	32.891	-0.067	-0.067	0.000	0.000	0.000	0.000
267	A	279	PRO	0	0.017	0.011	35.584	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	280	GLN	0	0.000	-0.010	37.007	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	281	TYR	0	0.031	0.007	33.677	0.001	0.001	0.000	0.000	0.000	0.000
270	A	282	SER	0	-0.029	-0.021	32.559	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	283	ARG	1	0.967	0.963	31.222	0.097	0.097	0.000	0.000	0.000	0.000
272	A	284	ALA	0	0.027	0.029	30.445	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	285	ARG	1	0.749	0.843	27.960	0.094	0.094	0.000	0.000	0.000	0.000
274	A	286	ILE	0	-0.008	-0.009	26.428	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	287	PHE	0	0.013	0.000	25.670	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	288	LEU	0	0.035	0.015	24.003	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	289	ALA	0	0.010	0.003	22.166	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	290	LYS	1	0.800	0.900	20.692	0.156	0.156	0.000	0.000	0.000	0.000
279	A	291	VAL	0	0.013	0.012	20.222	-0.025	-0.025	0.000	0.000	0.000	0.000
280	A	292	ILE	0	0.023	0.009	17.827	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	293	ALA	0	-0.005	-0.001	16.170	-0.026	-0.026	0.000	0.000	0.000	0.000
282	A	294	LEU	0	-0.029	-0.020	15.305	-0.052	-0.052	0.000	0.000	0.000	0.000
283	A	295	VAL	0	-0.012	0.006	15.867	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	296	THR	0	-0.013	-0.010	11.202	0.000	0.000	0.000	0.000	0.000	0.000
285	A	297	LEU	0	-0.026	-0.017	11.203	-0.065	-0.065	0.000	0.000	0.000	0.000
286	A	298	ILE	0	-0.014	0.007	11.718	-0.062	-0.062	0.000	0.000	0.000	0.000
287	A	299	ASP	-1	-0.806	-0.917	11.861	-0.165	-0.165	0.000	0.000	0.000	0.000
288	A	300	ASP	-1	-0.816	-0.902	7.085	-0.792	-0.792	0.000	0.000	0.000	0.000
289	A	301	ILE	0	-0.101	-0.049	7.116	-0.166	-0.166	0.000	0.000	0.000	0.000
290	A	302	TYR	0	-0.011	-0.043	9.691	0.098	0.098	0.000	0.000	0.000	0.000
291	A	303	ASP	-1	-0.973	-0.961	7.460	0.377	0.377	0.000	0.000	0.000	0.000
292	A	304	ALA	0	-0.016	-0.015	5.555	0.214	0.214	0.000	0.000	0.000	0.000
293	A	305	TYR	0	-0.068	-0.027	4.732	-0.078	0.007	-0.001	-0.005	-0.079	0.000
294	A	306	GLY	0	0.003	0.011	7.377	0.029	0.029	0.000	0.000	0.000	0.000
295	A	307	THR	0	-0.013	-0.032	11.134	0.109	0.109	0.000	0.000	0.000	0.000
296	A	308	TYR	0	0.025	0.002	13.473	-0.063	-0.063	0.000	0.000	0.000	0.000
297	A	309	GLU	-1	-0.896	-0.964	16.863	0.091	0.091	0.000	0.000	0.000	0.000
298	A	310	GLU	-1	-0.821	-0.890	12.975	-0.134	-0.134	0.000	0.000	0.000	0.000
299	A	311	LEU	0	0.035	0.029	12.670	-0.041	-0.041	0.000	0.000	0.000	0.000
300	A	312	LYS	1	0.887	0.960	16.610	-0.061	-0.061	0.000	0.000	0.000	0.000
301	A	313	ILE	0	-0.030	-0.017	19.694	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	314	PHE	0	0.032	-0.002	17.237	-0.019	-0.019	0.000	0.000	0.000	0.000
303	A	315	THR	0	0.016	-0.004	19.239	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	316	GLU	-1	-0.830	-0.888	21.103	-0.049	-0.049	0.000	0.000	0.000	0.000
305	A	317	ALA	0	0.016	-0.008	21.639	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	318	ILE	0	-0.003	0.022	20.102	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	319	GLU	-1	-0.808	-0.877	23.359	-0.040	-0.040	0.000	0.000	0.000	0.000
308	A	320	ARG	1	0.759	0.856	26.480	0.061	0.061	0.000	0.000	0.000	0.000
309	A	321	TRP	0	-0.003	-0.002	24.653	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	322	SER	0	0.049	0.023	26.988	0.002	0.002	0.000	0.000	0.000	0.000
311	A	323	ILE	0	0.059	0.030	24.967	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	324	THR	0	-0.065	-0.044	27.412	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	325	CYS	0	-0.052	-0.024	25.837	0.004	0.004	0.000	0.000	0.000	0.000
314	A	326	LEU	0	0.030	0.017	22.129	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	327	ASP	-1	-0.864	-0.948	22.963	-0.161	-0.161	0.000	0.000	0.000	0.000
316	A	328	MET	0	-0.099	-0.023	23.950	0.012	0.012	0.000	0.000	0.000	0.000
317	A	329	ILE	0	-0.027	-0.002	18.503	0.010	0.010	0.000	0.000	0.000	0.000
318	A	330	PRO	0	0.053	0.016	15.771	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	331	GLU	-1	-0.817	-0.911	16.567	-0.253	-0.253	0.000	0.000	0.000	0.000
320	A	332	TYR	0	-0.065	-0.051	11.417	-0.069	-0.069	0.000	0.000	0.000	0.000
321	A	333	MET	0	0.026	0.026	13.602	-0.050	-0.050	0.000	0.000	0.000	0.000
322	A	334	LYS	1	0.766	0.903	15.414	0.208	0.208	0.000	0.000	0.000	0.000
323	A	335	PRO	0	-0.001	-0.004	15.843	0.030	0.030	0.000	0.000	0.000	0.000
324	A	336	ILE	0	0.030	0.021	12.989	0.028	0.028	0.000	0.000	0.000	0.000
325	A	337	TYR	0	0.006	-0.035	16.838	0.034	0.034	0.000	0.000	0.000	0.000
326	A	338	LYS	1	0.831	0.893	19.821	0.226	0.226	0.000	0.000	0.000	0.000
327	A	339	LEU	0	0.008	0.011	17.997	0.024	0.024	0.000	0.000	0.000	0.000
328	A	340	PHE	0	0.030	0.014	19.578	0.021	0.021	0.000	0.000	0.000	0.000
329	A	341	MET	0	-0.001	0.006	21.456	0.026	0.026	0.000	0.000	0.000	0.000
330	A	342	ASP	-1	-0.836	-0.868	24.534	-0.180	-0.180	0.000	0.000	0.000	0.000
331	A	343	THR	0	-0.037	-0.034	22.920	0.012	0.012	0.000	0.000	0.000	0.000
332	A	344	TYR	0	0.031	-0.003	22.315	0.013	0.013	0.000	0.000	0.000	0.000
333	A	345	THR	0	-0.030	-0.022	26.946	0.016	0.016	0.000	0.000	0.000	0.000
334	A	346	GLU	-1	-0.852	-0.911	28.123	-0.152	-0.152	0.000	0.000	0.000	0.000
335	A	347	MET	0	-0.027	-0.013	29.513	0.012	0.012	0.000	0.000	0.000	0.000
336	A	348	GLU	-1	-0.802	-0.885	31.088	-0.078	-0.078	0.000	0.000	0.000	0.000
337	A	349	GLU	-1	-0.932	-0.977	32.966	-0.096	-0.096	0.000	0.000	0.000	0.000
338	A	350	ILE	0	-0.047	-0.021	32.454	0.007	0.007	0.000	0.000	0.000	0.000
339	A	351	LEU	0	0.006	-0.008	33.345	0.007	0.007	0.000	0.000	0.000	0.000
340	A	352	ALA	0	-0.017	0.003	36.801	0.006	0.006	0.000	0.000	0.000	0.000
341	A	353	LYS	1	0.896	0.953	38.827	0.074	0.074	0.000	0.000	0.000	0.000
342	A	354	GLU	-1	-0.859	-0.920	38.298	-0.070	-0.070	0.000	0.000	0.000	0.000
343	A	355	GLY	0	-0.021	0.000	41.331	0.004	0.004	0.000	0.000	0.000	0.000
344	A	356	LYS	1	0.767	0.864	38.611	0.066	0.066	0.000	0.000	0.000	0.000
345	A	357	THR	0	0.091	0.025	37.202	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	358	ASN	0	-0.007	0.004	36.663	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	359	ILE	0	0.041	0.032	35.247	0.001	0.001	0.000	0.000	0.000	0.000
348	A	360	PHE	0	0.009	0.010	28.932	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	361	ASN	0	-0.025	-0.033	32.037	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	362	CYS	0	-0.049	-0.017	32.452	0.002	0.002	0.000	0.000	0.000	0.000
351	A	363	GLY	0	0.010	0.001	30.418	0.002	0.002	0.000	0.000	0.000	0.000
352	A	364	LYS	1	0.802	0.898	27.984	0.080	0.080	0.000	0.000	0.000	0.000
353	A	365	GLU	-1	-0.744	-0.850	27.435	-0.050	-0.050	0.000	0.000	0.000	0.000
354	A	366	PHE	0	0.011	-0.001	26.905	0.004	0.004	0.000	0.000	0.000	0.000
355	A	367	VAL	0	-0.050	-0.017	22.440	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	368	LYS	1	0.763	0.874	22.829	0.053	0.053	0.000	0.000	0.000	0.000
357	A	369	ASP	-1	-0.816	-0.912	23.811	-0.018	-0.018	0.000	0.000	0.000	0.000
358	A	370	PHE	0	-0.034	-0.002	17.002	0.014	0.014	0.000	0.000	0.000	0.000
359	A	371	VAL	0	0.024	0.009	18.174	0.007	0.007	0.000	0.000	0.000	0.000
360	A	372	ARG	1	0.702	0.809	19.897	0.045	0.045	0.000	0.000	0.000	0.000
361	A	373	ASN	0	-0.028	-0.031	22.004	0.025	0.025	0.000	0.000	0.000	0.000
362	A	374	LEU	0	0.037	0.025	15.173	0.019	0.019	0.000	0.000	0.000	0.000
363	A	375	MET	0	-0.056	-0.011	17.651	0.022	0.022	0.000	0.000	0.000	0.000
364	A	376	VAL	0	-0.041	-0.010	19.510	0.019	0.019	0.000	0.000	0.000	0.000
365	A	377	GLU	-1	-0.832	-0.913	16.964	0.097	0.097	0.000	0.000	0.000	0.000
366	A	378	ALA	0	0.006	0.000	16.098	0.035	0.035	0.000	0.000	0.000	0.000
367	A	379	GLN	0	-0.073	-0.041	17.296	0.015	0.015	0.000	0.000	0.000	0.000
368	A	380	TRP	0	0.021	0.006	19.844	0.017	0.017	0.000	0.000	0.000	0.000
369	A	381	ALA	0	0.005	0.028	15.495	0.021	0.021	0.000	0.000	0.000	0.000
370	A	382	ASN	0	-0.070	-0.035	17.484	0.051	0.051	0.000	0.000	0.000	0.000
371	A	383	GLU	-1	-0.927	-0.950	19.629	0.096	0.096	0.000	0.000	0.000	0.000
372	A	384	GLY	0	-0.011	-0.008	22.337	0.007	0.007	0.000	0.000	0.000	0.000
373	A	385	HIS	0	-0.095	-0.060	23.588	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	386	ILE	0	0.015	-0.004	22.660	0.019	0.019	0.000	0.000	0.000	0.000
375	A	387	PRO	0	0.029	0.020	20.342	-0.014	-0.014	0.000	0.000	0.000	0.000
376	A	388	THR	0	-0.045	-0.029	23.535	-0.013	-0.013	0.000	0.000	0.000	0.000
377	A	389	THR	0	-0.071	-0.046	25.280	0.013	0.013	0.000	0.000	0.000	0.000
378	A	390	GLU	-1	-0.868	-0.937	26.568	0.080	0.080	0.000	0.000	0.000	0.000
379	A	391	GLU	-1	-0.843	-0.909	25.557	0.083	0.083	0.000	0.000	0.000	0.000
380	A	392	LEU	0	0.002	0.023	19.623	-0.008	-0.008	0.000	0.000	0.000	0.000
381	A	393	ASP	-1	-0.752	-0.871	22.763	0.068	0.068	0.000	0.000	0.000	0.000
382	A	394	SER	0	-0.060	-0.016	25.147	-0.014	-0.014	0.000	0.000	0.000	0.000
383	A	395	VAL	0	0.057	0.021	21.235	-0.012	-0.012	0.000	0.000	0.000	0.000
384	A	396	ALA	0	0.046	0.039	21.119	-0.014	-0.014	0.000	0.000	0.000	0.000
385	A	397	VAL	0	-0.095	-0.049	22.096	-0.014	-0.014	0.000	0.000	0.000	0.000
386	A	398	ILE	0	-0.071	-0.023	22.663	-0.015	-0.015	0.000	0.000	0.000	0.000
387	A	399	THR	0	-0.006	-0.028	18.018	-0.021	-0.021	0.000	0.000	0.000	0.000
388	A	400	GLY	0	0.023	0.027	18.216	-0.012	-0.012	0.000	0.000	0.000	0.000
389	A	401	GLY	0	-0.016	-0.016	19.986	-0.013	-0.013	0.000	0.000	0.000	0.000
390	A	402	ALA	0	-0.061	-0.019	21.588	-0.008	-0.008	0.000	0.000	0.000	0.000
391	A	403	ASN	0	0.067	0.021	25.085	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	404	LEU	0	0.074	0.061	20.790	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	405	LEU	0	0.017	0.017	21.337	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	406	THR	0	-0.001	0.000	25.036	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	407	THR	0	-0.024	-0.030	27.878	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	408	THR	0	-0.008	-0.012	24.879	-0.006	-0.006	0.000	0.000	0.000	0.000
397	A	409	CYS	0	-0.067	-0.043	27.634	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	410	TYR	0	-0.073	-0.066	30.092	0.002	0.002	0.000	0.000	0.000	0.000
399	A	411	LEU	0	-0.016	-0.002	28.475	0.001	0.001	0.000	0.000	0.000	0.000
400	A	412	GLY	0	-0.023	0.000	31.058	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	413	MET	0	-0.040	-0.019	31.938	0.002	0.002	0.000	0.000	0.000	0.000
402	A	414	SER	0	0.045	0.006	35.459	0.006	0.006	0.000	0.000	0.000	0.000
403	A	415	ASP	-1	-0.947	-0.970	37.189	-0.058	-0.058	0.000	0.000	0.000	0.000
404	A	416	ILE	0	-0.035	-0.015	38.008	0.004	0.004	0.000	0.000	0.000	0.000
405	A	417	VAL	0	-0.040	0.006	35.513	0.004	0.004	0.000	0.000	0.000	0.000
406	A	418	THR	0	-0.026	-0.033	38.877	0.000	0.000	0.000	0.000	0.000	0.000
407	A	419	LYS	1	0.823	0.893	39.398	0.024	0.024	0.000	0.000	0.000	0.000
408	A	420	GLU	-1	-0.766	-0.868	39.832	-0.029	-0.029	0.000	0.000	0.000	0.000
409	A	421	ALA	0	0.020	0.018	37.471	0.002	0.002	0.000	0.000	0.000	0.000
410	A	422	PHE	0	0.022	0.010	32.454	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	423	GLU	-1	-0.826	-0.907	35.924	-0.022	-0.022	0.000	0.000	0.000	0.000
412	A	424	TRP	0	0.012	0.007	33.614	0.002	0.002	0.000	0.000	0.000	0.000
413	A	425	ALA	0	-0.010	-0.009	32.303	0.002	0.002	0.000	0.000	0.000	0.000
414	A	426	VAL	0	0.004	0.001	32.669	0.001	0.001	0.000	0.000	0.000	0.000
415	A	427	SER	0	-0.090	-0.046	34.231	0.005	0.005	0.000	0.000	0.000	0.000
416	A	428	GLU	-1	-0.932	-0.960	31.624	0.013	0.013	0.000	0.000	0.000	0.000
417	A	429	PRO	0	0.000	0.027	32.659	0.005	0.005	0.000	0.000	0.000	0.000
418	A	430	PRO	0	0.012	-0.010	33.070	0.000	0.000	0.000	0.000	0.000	0.000
419	A	431	LEU	0	-0.012	0.001	32.540	0.002	0.002	0.000	0.000	0.000	0.000
420	A	432	LEU	0	0.008	0.001	29.146	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	433	ARG	1	0.978	0.984	28.289	-0.012	-0.012	0.000	0.000	0.000	0.000
422	A	434	TYR	0	-0.038	-0.050	28.397	0.004	0.004	0.000	0.000	0.000	0.000
423	A	435	LYS	1	0.864	0.943	24.816	0.051	0.051	0.000	0.000	0.000	0.000
424	A	436	GLY	0	0.029	0.022	24.055	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	437	ILE	0	0.031	0.021	23.675	0.006	0.006	0.000	0.000	0.000	0.000
426	A	438	LEU	0	-0.018	-0.017	24.748	0.009	0.009	0.000	0.000	0.000	0.000
427	A	439	GLY	0	0.005	0.004	22.520	0.002	0.002	0.000	0.000	0.000	0.000
428	A	440	ARG	1	0.847	0.905	19.753	-0.097	-0.097	0.000	0.000	0.000	0.000
429	A	441	ARG	1	0.810	0.882	20.827	-0.063	-0.063	0.000	0.000	0.000	0.000
430	A	442	LEU	0	-0.029	-0.023	22.528	0.006	0.006	0.000	0.000	0.000	0.000
431	A	443	ASN	0	0.044	0.022	14.910	0.006	0.006	0.000	0.000	0.000	0.000
432	A	444	ASP	-1	-0.826	-0.913	18.045	0.141	0.141	0.000	0.000	0.000	0.000
433	A	445	LEU	0	-0.094	-0.034	19.797	0.018	0.018	0.000	0.000	0.000	0.000
434	A	446	ALA	0	-0.078	-0.026	18.394	-0.006	-0.006	0.000	0.000	0.000	0.000
435	A	447	GLY	0	-0.028	-0.001	15.276	0.013	0.013	0.000	0.000	0.000	0.000
436	A	448	HIS	0	-0.040	-0.013	11.609	-0.055	-0.055	0.000	0.000	0.000	0.000
437	A	458	SER	0	-0.011	-0.027	18.673	0.004	0.004	0.000	0.000	0.000	0.000
438	A	459	SER	0	0.046	0.038	16.660	-0.009	-0.009	0.000	0.000	0.000	0.000
439	A	460	SER	0	-0.007	-0.025	18.764	0.003	0.003	0.000	0.000	0.000	0.000
440	A	461	VAL	0	0.017	0.010	21.580	-0.015	-0.015	0.000	0.000	0.000	0.000
441	A	462	GLU	-1	-0.833	-0.935	20.397	0.234	0.234	0.000	0.000	0.000	0.000
442	A	463	SER	0	0.052	0.035	22.459	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	464	TYR	0	0.049	0.032	24.460	-0.011	-0.011	0.000	0.000	0.000	0.000
444	A	465	MET	0	-0.085	-0.033	27.154	-0.005	-0.005	0.000	0.000	0.000	0.000
445	A	466	LYS	1	0.777	0.882	26.116	-0.173	-0.173	0.000	0.000	0.000	0.000
446	A	467	GLU	-1	-0.872	-0.912	28.386	0.102	0.102	0.000	0.000	0.000	0.000
447	A	468	TYR	0	-0.063	-0.054	30.256	-0.011	-0.011	0.000	0.000	0.000	0.000
448	A	469	ASN	0	-0.087	-0.030	32.188	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	470	VAL	0	-0.017	0.002	31.369	-0.008	-0.008	0.000	0.000	0.000	0.000
450	A	471	SER	0	0.042	0.005	31.542	0.008	0.008	0.000	0.000	0.000	0.000
451	A	472	GLU	-1	-0.813	-0.931	25.431	0.119	0.119	0.000	0.000	0.000	0.000
452	A	473	GLU	-1	-0.934	-0.965	29.466	0.061	0.061	0.000	0.000	0.000	0.000
453	A	474	TYR	0	0.008	0.007	32.054	-0.007	-0.007	0.000	0.000	0.000	0.000
454	A	475	ALA	0	0.046	0.022	28.521	-0.004	-0.004	0.000	0.000	0.000	0.000
455	A	476	LYS	1	0.868	0.935	24.321	-0.111	-0.111	0.000	0.000	0.000	0.000
456	A	477	ASN	0	-0.040	-0.025	29.310	-0.010	-0.010	0.000	0.000	0.000	0.000
457	A	478	LEU	0	-0.017	-0.002	31.988	-0.006	-0.006	0.000	0.000	0.000	0.000
458	A	479	LEU	0	0.025	0.015	25.602	-0.004	-0.004	0.000	0.000	0.000	0.000
459	A	480	TYR	0	0.023	-0.006	25.422	-0.004	-0.004	0.000	0.000	0.000	0.000
460	A	481	LYS	1	0.801	0.893	30.324	-0.040	-0.040	0.000	0.000	0.000	0.000
461	A	482	GLN	0	0.040	0.022	28.688	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	483	VAL	0	0.022	0.016	27.118	-0.004	-0.004	0.000	0.000	0.000	0.000
463	A	484	GLU	-1	-0.802	-0.902	30.142	0.004	0.004	0.000	0.000	0.000	0.000
464	A	485	ASP	-1	-0.863	-0.913	33.597	0.027	0.027	0.000	0.000	0.000	0.000
465	A	486	LEU	0	0.032	0.019	28.602	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	487	TRP	0	0.005	0.003	27.688	-0.007	-0.007	0.000	0.000	0.000	0.000
467	A	488	LYS	1	0.818	0.912	33.292	-0.023	-0.023	0.000	0.000	0.000	0.000
468	A	489	ASP	-1	-0.782	-0.869	34.986	0.015	0.015	0.000	0.000	0.000	0.000
469	A	490	ILE	0	-0.012	-0.012	30.104	-0.004	-0.004	0.000	0.000	0.000	0.000
470	A	491	ASN	0	-0.030	-0.011	34.688	-0.007	-0.007	0.000	0.000	0.000	0.000
471	A	492	ARG	1	0.786	0.870	37.702	-0.010	-0.010	0.000	0.000	0.000	0.000
472	A	493	GLU	-1	-0.828	-0.911	35.703	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	494	TYR	0	-0.034	-0.017	36.652	-0.004	-0.004	0.000	0.000	0.000	0.000
474	A	495	LEU	0	-0.011	0.001	38.368	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	496	ILE	0	-0.012	0.008	40.828	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	497	THR	0	-0.044	-0.027	38.096	0.000	0.000	0.000	0.000	0.000	0.000
477	A	498	LYS	1	0.780	0.871	41.108	0.015	0.015	0.000	0.000	0.000	0.000
478	A	499	THR	0	-0.010	0.001	40.045	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	500	ILE	0	0.003	0.020	35.135	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	501	PRO	0	0.027	0.012	39.519	0.001	0.001	0.000	0.000	0.000	0.000
481	A	502	ARG	1	0.950	0.973	39.122	0.028	0.028	0.000	0.000	0.000	0.000
482	A	503	PRO	0	-0.006	-0.006	38.581	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	504	LEU	0	0.053	0.024	34.833	-0.004	-0.004	0.000	0.000	0.000	0.000
484	A	505	LEU	0	0.012	0.011	34.307	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	506	VAL	0	-0.021	-0.019	34.897	0.001	0.001	0.000	0.000	0.000	0.000
486	A	507	ALA	0	0.018	0.012	31.519	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	508	VAL	0	0.005	0.003	30.407	-0.003	-0.003	0.000	0.000	0.000	0.000
488	A	509	ILE	0	-0.020	-0.009	30.155	0.001	0.001	0.000	0.000	0.000	0.000
489	A	510	ASN	0	-0.044	-0.027	30.291	0.006	0.006	0.000	0.000	0.000	0.000
490	A	511	LEU	0	0.022	0.005	24.941	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	512	VAL	0	-0.033	-0.003	25.915	0.000	0.000	0.000	0.000	0.000	0.000
492	A	513	HIS	0	0.044	0.018	26.856	0.004	0.004	0.000	0.000	0.000	0.000
493	A	514	PHE	0	-0.004	-0.004	20.691	0.003	0.003	0.000	0.000	0.000	0.000
494	A	515	LEU	0	0.027	0.019	22.074	-0.006	-0.006	0.000	0.000	0.000	0.000
495	A	516	ASP	-1	-0.821	-0.892	22.744	-0.003	-0.003	0.000	0.000	0.000	0.000
496	A	517	VAL	0	-0.076	-0.046	22.766	0.002	0.002	0.000	0.000	0.000	0.000
497	A	518	LEU	0	-0.053	-0.026	16.771	-0.004	-0.004	0.000	0.000	0.000	0.000
498	A	519	TYR	0	0.057	0.027	16.361	-0.003	-0.003	0.000	0.000	0.000	0.000
499	A	520	ALA	0	-0.042	0.003	19.691	0.015	0.015	0.000	0.000	0.000	0.000
500	A	521	ALA	0	0.002	-0.010	20.197	0.009	0.009	0.000	0.000	0.000	0.000
501	A	522	LYS	1	0.856	0.914	15.036	-0.020	-0.020	0.000	0.000	0.000	0.000
502	A	523	ASP	-1	-0.663	-0.807	11.179	-0.160	-0.160	0.000	0.000	0.000	0.000
503	A	524	ALA	0	-0.096	-0.039	14.063	-0.009	-0.009	0.000	0.000	0.000	0.000
504	A	525	PHE	0	0.044	0.006	12.127	-0.030	-0.030	0.000	0.000	0.000	0.000
505	A	526	THR	0	-0.042	-0.018	7.320	-0.087	-0.087	0.000	0.000	0.000	0.000
506	A	527	ALA	0	-0.028	-0.007	9.604	-0.056	-0.056	0.000	0.000	0.000	0.000
507	A	528	MET	0	0.021	0.009	12.288	-0.010	-0.010	0.000	0.000	0.000	0.000
508	A	529	GLY	0	0.007	0.017	15.951	0.020	0.020	0.000	0.000	0.000	0.000
509	A	530	GLU	-1	-0.808	-0.907	19.164	-0.110	-0.110	0.000	0.000	0.000	0.000
510	A	531	GLU	-1	-0.919	-0.951	22.207	-0.038	-0.038	0.000	0.000	0.000	0.000
511	A	532	TYR	0	0.071	0.026	18.363	0.003	0.003	0.000	0.000	0.000	0.000
512	A	533	LYS	1	0.906	0.939	19.775	0.117	0.117	0.000	0.000	0.000	0.000
513	A	534	ASN	0	-0.051	-0.050	22.044	-0.008	-0.008	0.000	0.000	0.000	0.000
514	A	535	LEU	0	0.024	0.031	24.928	0.002	0.002	0.000	0.000	0.000	0.000
515	A	536	VAL	0	0.061	0.045	21.508	0.002	0.002	0.000	0.000	0.000	0.000
516	A	537	LYS	1	0.859	0.921	24.719	0.107	0.107	0.000	0.000	0.000	0.000
517	A	538	SER	0	-0.070	-0.046	27.207	0.005	0.005	0.000	0.000	0.000	0.000
518	A	539	LEU	0	0.032	0.015	28.065	0.004	0.004	0.000	0.000	0.000	0.000
519	A	540	LEU	0	-0.006	0.014	25.200	0.001	0.001	0.000	0.000	0.000	0.000
520	A	541	VAL	0	-0.049	-0.028	26.659	-0.006	-0.006	0.000	0.000	0.000	0.000
521	A	542	TYR	0	-0.016	-0.011	29.739	0.002	0.002	0.000	0.000	0.000	0.000
522	A	543	PRO	0	0.064	0.061	32.925	0.002	0.002	0.000	0.000	0.000	0.000
523	A	544	MET	0	-0.025	-0.013	36.165	0.003	0.003	0.000	0.000	0.000	0.000
524	A	545	SER	0	0.003	0.005	39.140	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	546	ILE	0	0.025	0.012	41.598	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ALA)