FMO DATABASE

FMODB ID: Q1MLY

Calculation Name: 2BW3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BW3

Chain ID: A

ChEMBL ID:

UniProt ID: Q25438

Base Structure: X-ray

Registration Date: 2023-03-13

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	518
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10159359.314833
FMO2-HF: Nuclear repulsion	9950528.831035
FMO2-HF: Total energy	-208830.483797
FMO2-MP2: Total energy	-209437.078978

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:76:SER)

Summations of interaction energy for fragment #1(A:76:SER)

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.
3.073	5.957	0.246	-1.147	-1.984	-0.001

Interaction energy analysis for fragmet #1(A:76:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.006

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	78	MET	0	-0.008	0.001	2.898	-0.539	2.015	0.247	-1.073	-1.729	-0.001
4	A	79	GLN	0	0.042	0.017	5.131	0.127	0.245	-0.001	-0.006	-0.111	0.000
5	A	80	SER	0	-0.021	-0.034	7.594	-0.129	-0.129	0.000	0.000	0.000	0.000
6	A	81	ARG	1	0.822	0.908	3.651	3.246	3.458	0.000	-0.068	-0.144	0.000
7	A	82	GLU	-1	-0.786	-0.865	11.383	-0.227	-0.227	0.000	0.000	0.000	0.000
8	A	83	LEU	0	-0.027	-0.011	13.609	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	84	LYS	1	0.905	0.943	16.555	0.415	0.415	0.000	0.000	0.000	0.000
10	A	85	THR	0	-0.014	0.000	20.153	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	86	VAL	0	0.013	0.014	23.324	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	87	SER	0	0.009	-0.016	25.885	0.012	0.012	0.000	0.000	0.000	0.000
13	A	88	ALA	0	0.052	0.013	29.619	0.000	0.000	0.000	0.000	0.000	0.000
14	A	89	ASP	-1	-0.806	-0.884	32.050	-0.083	-0.083	0.000	0.000	0.000	0.000
15	A	90	CYS	0	0.007	0.015	28.312	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	91	LYS	1	0.951	0.970	26.596	0.062	0.062	0.000	0.000	0.000	0.000
17	A	92	LYS	1	0.842	0.902	29.737	0.076	0.076	0.000	0.000	0.000	0.000
18	A	93	GLU	-1	-0.822	-0.901	31.999	-0.111	-0.111	0.000	0.000	0.000	0.000
19	A	94	ALA	0	0.000	0.001	27.956	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	95	ILE	0	0.009	0.010	29.971	0.002	0.002	0.000	0.000	0.000	0.000
21	A	96	GLU	-1	-0.797	-0.883	31.899	-0.068	-0.068	0.000	0.000	0.000	0.000
22	A	97	LYS	1	0.850	0.910	30.997	0.108	0.108	0.000	0.000	0.000	0.000
23	A	98	CYS	0	-0.026	-0.012	29.364	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	99	ALA	0	0.007	0.004	31.930	0.004	0.004	0.000	0.000	0.000	0.000
25	A	100	GLN	0	-0.001	-0.011	33.956	0.005	0.005	0.000	0.000	0.000	0.000
26	A	101	TRP	0	-0.034	-0.016	29.190	0.000	0.000	0.000	0.000	0.000	0.000
27	A	102	VAL	0	-0.023	-0.017	32.939	0.003	0.003	0.000	0.000	0.000	0.000
28	A	103	VAL	0	0.028	0.020	35.431	0.005	0.005	0.000	0.000	0.000	0.000
29	A	104	ARG	1	0.897	0.939	37.617	0.083	0.083	0.000	0.000	0.000	0.000
30	A	105	ASP	-1	-0.766	-0.830	34.541	-0.078	-0.078	0.000	0.000	0.000	0.000
31	A	106	CYS	0	-0.043	-0.009	37.355	0.003	0.003	0.000	0.000	0.000	0.000
32	A	107	ARG	1	0.777	0.872	33.125	0.067	0.067	0.000	0.000	0.000	0.000
33	A	108	PRO	0	0.020	0.015	32.309	0.002	0.002	0.000	0.000	0.000	0.000
34	A	109	PHE	0	0.084	0.017	32.240	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	110	SER	0	0.003	-0.001	29.288	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	111	ALA	0	-0.008	-0.001	27.704	0.000	0.000	0.000	0.000	0.000	0.000
37	A	112	VAL	0	-0.007	-0.003	26.524	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	113	SER	0	-0.015	-0.015	24.122	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	114	GLY	0	0.002	0.020	23.261	0.016	0.016	0.000	0.000	0.000	0.000
40	A	115	SER	0	0.034	0.007	17.813	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	116	GLY	0	0.058	0.028	19.104	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	117	PHE	0	0.005	0.008	20.585	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	118	ILE	0	0.027	0.007	17.981	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	119	ASP	-1	-0.832	-0.912	15.336	-0.282	-0.282	0.000	0.000	0.000	0.000
45	A	120	MET	0	-0.028	-0.008	17.795	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	121	ILE	0	0.004	0.003	20.583	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	122	LYS	1	0.839	0.907	13.764	0.267	0.267	0.000	0.000	0.000	0.000
48	A	123	PHE	0	-0.014	0.005	17.600	-0.048	-0.048	0.000	0.000	0.000	0.000
49	A	124	PHE	0	0.028	0.000	18.450	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	125	ILE	0	-0.012	-0.001	19.145	0.004	0.004	0.000	0.000	0.000	0.000
51	A	126	LYS	1	0.870	0.926	14.640	0.634	0.634	0.000	0.000	0.000	0.000
52	A	127	VAL	0	0.006	0.003	18.476	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	128	LYS	1	0.860	0.917	21.557	0.225	0.225	0.000	0.000	0.000	0.000
54	A	129	ALA	0	-0.044	-0.017	19.587	0.014	0.014	0.000	0.000	0.000	0.000
55	A	130	GLU	-1	-0.890	-0.904	18.445	-0.544	-0.544	0.000	0.000	0.000	0.000
56	A	131	TYR	0	-0.072	-0.057	21.391	0.023	0.023	0.000	0.000	0.000	0.000
57	A	132	GLY	0	0.034	0.030	25.009	0.024	0.024	0.000	0.000	0.000	0.000
58	A	133	GLU	-1	-0.895	-0.965	27.010	-0.170	-0.170	0.000	0.000	0.000	0.000
59	A	134	HIS	0	-0.036	-0.018	29.338	0.005	0.005	0.000	0.000	0.000	0.000
60	A	135	VAL	0	-0.049	-0.004	26.141	0.004	0.004	0.000	0.000	0.000	0.000
61	A	136	ASN	0	0.031	-0.003	29.559	0.009	0.009	0.000	0.000	0.000	0.000
62	A	137	VAL	0	0.010	0.001	29.024	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	138	GLU	-1	-0.917	-0.978	30.461	-0.147	-0.147	0.000	0.000	0.000	0.000
64	A	139	GLU	-1	-0.934	-0.953	31.972	-0.154	-0.154	0.000	0.000	0.000	0.000
65	A	140	LEU	0	-0.036	0.002	24.198	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	141	LEU	0	-0.045	-0.018	26.996	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	142	PRO	0	-0.005	0.012	26.048	0.010	0.010	0.000	0.000	0.000	0.000
68	A	143	SER	0	0.077	0.031	29.119	0.009	0.009	0.000	0.000	0.000	0.000
69	A	144	PRO	0	0.066	0.013	31.481	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	145	ILE	0	0.024	0.010	32.494	0.000	0.000	0.000	0.000	0.000	0.000
71	A	146	THR	0	0.005	-0.013	28.645	0.003	0.003	0.000	0.000	0.000	0.000
72	A	147	LEU	0	0.031	0.027	26.409	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	148	SER	0	0.014	0.009	28.704	0.004	0.004	0.000	0.000	0.000	0.000
74	A	149	ARG	1	0.881	0.950	31.099	0.136	0.136	0.000	0.000	0.000	0.000
75	A	150	LYS	1	0.893	0.956	21.993	0.213	0.213	0.000	0.000	0.000	0.000
76	A	151	VAL	0	0.077	0.050	26.124	0.002	0.002	0.000	0.000	0.000	0.000
77	A	152	THR	0	-0.024	-0.028	27.404	0.013	0.013	0.000	0.000	0.000	0.000
78	A	153	SER	0	-0.093	-0.050	26.929	0.005	0.005	0.000	0.000	0.000	0.000
79	A	154	ASP	-1	-0.751	-0.867	22.132	-0.180	-0.180	0.000	0.000	0.000	0.000
80	A	155	ALA	0	0.032	0.009	24.728	0.010	0.010	0.000	0.000	0.000	0.000
81	A	156	LYS	1	0.880	0.934	27.137	0.088	0.088	0.000	0.000	0.000	0.000
82	A	157	GLU	-1	-0.836	-0.912	21.814	-0.180	-0.180	0.000	0.000	0.000	0.000
83	A	158	LYS	1	0.800	0.886	19.797	0.170	0.170	0.000	0.000	0.000	0.000
84	A	159	LYS	1	0.802	0.906	23.561	0.036	0.036	0.000	0.000	0.000	0.000
85	A	160	ALA	0	-0.020	-0.001	25.444	0.011	0.011	0.000	0.000	0.000	0.000
86	A	161	LEU	0	-0.041	-0.009	18.436	0.009	0.009	0.000	0.000	0.000	0.000
87	A	162	ILE	0	0.044	0.025	21.965	0.011	0.011	0.000	0.000	0.000	0.000
88	A	163	GLY	0	0.008	0.009	24.361	0.011	0.011	0.000	0.000	0.000	0.000
89	A	164	ARG	1	0.941	0.953	26.789	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	165	GLU	-1	-0.792	-0.863	22.513	0.123	0.123	0.000	0.000	0.000	0.000
91	A	166	ILE	0	0.020	-0.001	26.734	0.004	0.004	0.000	0.000	0.000	0.000
92	A	167	LYS	1	0.828	0.911	29.213	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	168	SER	0	0.000	0.003	29.053	0.000	0.000	0.000	0.000	0.000	0.000
94	A	169	ALA	0	0.030	0.015	29.281	0.003	0.003	0.000	0.000	0.000	0.000
95	A	170	VAL	0	-0.029	-0.021	31.188	0.001	0.001	0.000	0.000	0.000	0.000
96	A	171	GLU	-1	-0.788	-0.882	34.002	0.046	0.046	0.000	0.000	0.000	0.000
97	A	172	LYS	1	0.785	0.883	32.897	-0.065	-0.065	0.000	0.000	0.000	0.000
98	A	173	ASP	-1	-0.778	-0.867	34.897	0.080	0.080	0.000	0.000	0.000	0.000
99	A	174	GLY	0	0.030	0.031	32.095	0.002	0.002	0.000	0.000	0.000	0.000
100	A	175	ALA	0	-0.003	-0.001	31.633	0.006	0.006	0.000	0.000	0.000	0.000
101	A	176	SER	0	-0.001	-0.002	33.044	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	177	ALA	0	0.002	-0.009	33.750	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	178	THR	0	0.014	0.039	34.379	0.000	0.000	0.000	0.000	0.000	0.000
104	A	179	ILE	0	-0.063	-0.041	36.210	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	180	ASP	-1	-0.785	-0.898	36.592	0.038	0.038	0.000	0.000	0.000	0.000
106	A	181	LEU	0	-0.004	-0.011	38.878	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	182	TRP	0	-0.042	-0.011	36.972	0.002	0.002	0.000	0.000	0.000	0.000
108	A	183	THR	0	0.006	-0.011	43.831	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	184	ASP	-1	-0.840	-0.901	43.996	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	185	ASN	0	0.038	-0.010	46.020	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	186	TYR	0	-0.043	-0.005	45.935	0.000	0.000	0.000	0.000	0.000	0.000
112	A	187	ILE	0	-0.016	-0.022	44.071	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	188	LYS	1	0.812	0.908	47.488	0.000	0.000	0.000	0.000	0.000	0.000
114	A	189	ARG	1	0.900	0.954	45.225	0.008	0.008	0.000	0.000	0.000	0.000
115	A	190	ASN	0	0.045	0.026	45.892	0.003	0.003	0.000	0.000	0.000	0.000
116	A	191	PHE	0	-0.016	-0.013	39.797	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	192	LEU	0	0.030	0.015	40.628	0.003	0.003	0.000	0.000	0.000	0.000
118	A	193	GLY	0	0.003	-0.001	36.653	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	194	VAL	0	-0.025	-0.015	35.229	0.004	0.004	0.000	0.000	0.000	0.000
120	A	195	THR	0	-0.008	-0.021	29.763	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	196	LEU	0	0.012	0.016	29.431	0.002	0.002	0.000	0.000	0.000	0.000
122	A	197	HIS	0	0.008	-0.025	29.292	0.010	0.010	0.000	0.000	0.000	0.000
123	A	198	TYR	0	-0.047	-0.051	24.577	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	199	HIS	0	-0.029	-0.025	25.773	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	200	GLU	-1	-0.833	-0.906	20.619	0.220	0.220	0.000	0.000	0.000	0.000
126	A	201	ASN	0	-0.053	-0.035	21.080	0.038	0.038	0.000	0.000	0.000	0.000
127	A	202	ASN	0	0.030	0.013	20.679	-0.040	-0.040	0.000	0.000	0.000	0.000
128	A	203	GLU	-1	-0.871	-0.892	18.048	0.320	0.320	0.000	0.000	0.000	0.000
129	A	204	LEU	0	0.017	0.015	22.113	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	205	ARG	1	0.809	0.884	18.772	-0.214	-0.214	0.000	0.000	0.000	0.000
131	A	206	ASP	-1	-0.748	-0.834	24.819	0.091	0.091	0.000	0.000	0.000	0.000
132	A	207	LEU	0	-0.014	-0.008	23.775	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	208	ILE	0	-0.021	-0.013	27.453	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	209	LEU	0	-0.014	-0.025	29.857	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	210	GLY	0	-0.009	-0.023	32.392	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	211	LEU	0	-0.030	-0.002	34.414	0.006	0.006	0.000	0.000	0.000	0.000
137	A	212	LYS	1	0.779	0.896	36.475	0.008	0.008	0.000	0.000	0.000	0.000
138	A	213	SER	0	0.025	0.023	39.866	0.003	0.003	0.000	0.000	0.000	0.000
139	A	214	LEU	0	-0.062	-0.051	42.464	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	215	ASP	-1	-0.817	-0.900	45.930	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	216	PHE	0	0.036	0.015	48.956	0.002	0.002	0.000	0.000	0.000	0.000
142	A	217	GLU	-1	-0.901	-0.948	51.670	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	218	ARG	1	0.768	0.875	49.597	0.007	0.007	0.000	0.000	0.000	0.000
144	A	219	SER	0	0.000	0.003	49.339	0.001	0.001	0.000	0.000	0.000	0.000
145	A	220	THR	0	0.032	0.011	50.335	0.003	0.003	0.000	0.000	0.000	0.000
146	A	221	ALA	0	0.017	0.013	50.131	0.000	0.000	0.000	0.000	0.000	0.000
147	A	222	GLU	-1	-0.810	-0.914	49.521	0.013	0.013	0.000	0.000	0.000	0.000
148	A	223	ASN	0	-0.068	-0.027	49.311	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	224	ILE	0	0.017	0.011	44.846	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	225	TYR	0	0.033	0.027	45.003	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	226	LYS	1	0.961	0.984	45.081	0.002	0.002	0.000	0.000	0.000	0.000
152	A	227	LYS	1	0.889	0.943	42.894	0.001	0.001	0.000	0.000	0.000	0.000
153	A	228	LEU	0	0.043	0.020	40.276	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	229	LYS	1	0.846	0.914	40.269	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	230	ALA	0	-0.027	-0.007	40.901	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	231	ILE	0	-0.032	-0.018	35.914	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	232	PHE	0	0.054	0.020	35.536	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	233	SER	0	0.019	-0.013	36.368	0.000	0.000	0.000	0.000	0.000	0.000
159	A	234	GLN	0	-0.071	-0.022	34.895	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	235	PHE	0	-0.022	0.005	28.903	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	236	ASN	0	-0.015	-0.007	33.271	0.006	0.006	0.000	0.000	0.000	0.000
162	A	237	VAL	0	0.023	0.030	34.007	0.003	0.003	0.000	0.000	0.000	0.000
163	A	238	GLU	-1	-0.781	-0.876	36.761	0.002	0.002	0.000	0.000	0.000	0.000
164	A	239	ASP	-1	-0.780	-0.830	40.019	0.031	0.031	0.000	0.000	0.000	0.000
165	A	240	LEU	0	0.001	-0.018	39.339	0.002	0.002	0.000	0.000	0.000	0.000
166	A	241	SER	0	-0.036	-0.037	41.048	0.003	0.003	0.000	0.000	0.000	0.000
167	A	242	SER	0	0.017	-0.011	38.224	0.000	0.000	0.000	0.000	0.000	0.000
168	A	243	ILE	0	-0.090	-0.019	36.543	0.006	0.006	0.000	0.000	0.000	0.000
169	A	244	LYS	1	0.772	0.879	37.039	-0.079	-0.079	0.000	0.000	0.000	0.000
170	A	245	PHE	0	-0.003	-0.011	37.866	0.002	0.002	0.000	0.000	0.000	0.000
171	A	246	VAL	0	0.003	0.012	37.183	0.001	0.001	0.000	0.000	0.000	0.000
172	A	247	THR	0	0.005	-0.021	39.553	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	248	ASP	-1	-0.830	-0.913	42.259	0.035	0.035	0.000	0.000	0.000	0.000
174	A	249	ARG	1	0.864	0.918	44.629	-0.041	-0.041	0.000	0.000	0.000	0.000
175	A	250	GLY	0	0.024	0.015	47.813	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	251	ALA	0	0.008	-0.004	49.435	0.000	0.000	0.000	0.000	0.000	0.000
177	A	252	ASN	0	-0.016	-0.021	50.767	0.001	0.001	0.000	0.000	0.000	0.000
178	A	253	VAL	0	0.053	0.031	44.055	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	254	VAL	0	0.008	0.020	47.281	0.001	0.001	0.000	0.000	0.000	0.000
180	A	255	LYS	1	0.925	0.960	48.951	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	256	SER	0	-0.102	-0.057	46.689	0.000	0.000	0.000	0.000	0.000	0.000
182	A	257	LEU	0	0.009	-0.003	42.892	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	258	ALA	0	-0.009	0.003	46.981	0.003	0.003	0.000	0.000	0.000	0.000
184	A	259	ASN	0	-0.033	-0.006	48.957	0.001	0.001	0.000	0.000	0.000	0.000
185	A	260	ASN	0	0.002	-0.003	43.470	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	261	ILE	0	0.052	0.037	41.595	0.000	0.000	0.000	0.000	0.000	0.000
187	A	262	ARG	1	0.853	0.916	42.529	-0.041	-0.041	0.000	0.000	0.000	0.000
188	A	263	ILE	0	-0.019	0.001	39.707	0.000	0.000	0.000	0.000	0.000	0.000
189	A	264	ASN	0	-0.017	-0.017	42.828	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	265	CYM	-1	-0.956	-0.777	40.828	0.061	0.061	0.000	0.000	0.000	0.000
191	A	266	SER	0	0.041	0.004	40.270	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	267	SER	0	0.047	0.002	38.677	0.001	0.001	0.000	0.000	0.000	0.000
193	A	268	HIS	0	0.055	0.007	41.693	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	269	LEU	0	-0.026	-0.006	44.769	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	270	LEU	0	0.023	0.014	42.590	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	271	SER	0	-0.027	-0.030	45.239	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	272	ASN	0	0.010	0.006	46.771	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	273	VAL	0	0.002	0.011	48.744	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	274	LEU	0	-0.005	0.016	46.180	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	275	GLU	-1	-0.924	-0.953	50.420	0.029	0.029	0.000	0.000	0.000	0.000
201	A	276	ASN	0	0.004	-0.021	52.235	0.000	0.000	0.000	0.000	0.000	0.000
202	A	277	SER	0	0.010	-0.003	53.315	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	278	PHE	0	-0.026	-0.014	51.156	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	279	GLU	-1	-0.926	-0.950	56.505	0.026	0.026	0.000	0.000	0.000	0.000
205	A	280	GLU	-1	-0.779	-0.871	58.197	0.034	0.034	0.000	0.000	0.000	0.000
206	A	281	THR	0	0.009	0.009	58.395	0.001	0.001	0.000	0.000	0.000	0.000
207	A	282	PRO	0	0.031	0.023	60.972	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	283	GLU	-1	-0.795	-0.901	63.345	0.028	0.028	0.000	0.000	0.000	0.000
209	A	284	LEU	0	-0.027	-0.026	57.177	0.000	0.000	0.000	0.000	0.000	0.000
210	A	285	ASN	0	-0.026	-0.017	59.629	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	286	MET	0	0.007	0.022	60.711	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	287	PRO	0	0.018	0.010	60.145	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	288	ILE	0	0.037	0.026	55.702	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	289	LEU	0	-0.006	-0.010	58.394	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	290	ALA	0	0.010	0.014	60.941	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	291	CYS	0	-0.020	-0.013	56.381	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	292	LYS	1	0.893	0.932	54.478	-0.025	-0.025	0.000	0.000	0.000	0.000
218	A	293	ASN	0	-0.021	-0.015	58.266	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	294	ILE	0	0.040	0.038	58.217	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	295	VAL	0	0.008	0.003	54.317	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	296	LYS	1	0.896	0.951	57.089	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	297	TYR	0	0.006	0.011	59.812	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	298	PHE	0	0.069	0.013	56.149	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	299	LYS	1	0.897	0.952	55.406	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	300	LYS	1	0.858	0.931	57.668	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	301	ALA	0	0.001	-0.001	60.358	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	302	ASN	0	-0.054	-0.019	57.068	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	303	LEU	0	0.068	0.025	56.188	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	304	GLN	0	0.021	0.012	52.370	0.001	0.001	0.000	0.000	0.000	0.000
230	A	305	HIS	0	-0.007	0.007	50.152	0.003	0.003	0.000	0.000	0.000	0.000
231	A	306	ARG	1	0.930	0.942	50.485	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	307	LEU	0	-0.009	0.010	51.912	0.001	0.001	0.000	0.000	0.000	0.000
233	A	308	ARG	1	0.894	0.946	44.857	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	309	SER	0	0.048	0.015	45.916	0.002	0.002	0.000	0.000	0.000	0.000
235	A	310	SER	0	-0.046	-0.029	41.681	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	311	LEU	0	-0.066	-0.010	40.983	0.003	0.003	0.000	0.000	0.000	0.000
237	A	312	LYS	1	0.902	0.936	35.020	-0.046	-0.046	0.000	0.000	0.000	0.000
238	A	313	SER	0	-0.034	-0.055	38.486	0.004	0.004	0.000	0.000	0.000	0.000
239	A	314	GLU	-1	-0.821	-0.897	33.400	0.078	0.078	0.000	0.000	0.000	0.000
240	A	315	CYS	0	-0.015	0.027	37.421	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	316	PRO	0	0.043	0.029	38.806	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	317	THR	0	-0.001	-0.019	40.575	0.000	0.000	0.000	0.000	0.000	0.000
243	A	318	ARG	1	0.756	0.882	39.758	-0.036	-0.036	0.000	0.000	0.000	0.000
244	A	319	TRP	0	0.039	0.016	41.162	0.000	0.000	0.000	0.000	0.000	0.000
245	A	320	ASN	0	0.046	0.036	42.579	0.000	0.000	0.000	0.000	0.000	0.000
246	A	321	SER	0	0.007	-0.015	46.169	0.000	0.000	0.000	0.000	0.000	0.000
247	A	322	THR	0	-0.012	-0.008	49.390	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	323	TYR	0	-0.009	-0.030	43.360	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	324	THR	0	0.049	0.009	44.566	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	325	MET	0	-0.012	0.044	47.264	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	326	LEU	0	0.018	-0.002	50.992	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	327	ARG	1	0.870	0.918	43.901	-0.041	-0.041	0.000	0.000	0.000	0.000
253	A	328	SER	0	-0.048	-0.030	48.890	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	329	ILE	0	-0.052	-0.023	50.270	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	330	LEU	0	0.008	-0.003	50.814	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	331	ASP	-1	-0.779	-0.853	46.670	0.033	0.033	0.000	0.000	0.000	0.000
257	A	332	ASN	0	-0.056	-0.030	49.567	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	333	TRP	0	0.050	0.022	52.886	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	334	GLU	-1	-0.770	-0.908	56.093	0.021	0.021	0.000	0.000	0.000	0.000
260	A	335	SER	0	-0.004	0.010	55.463	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	336	VAL	0	-0.027	-0.008	56.009	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	337	ILE	0	0.008	0.002	58.676	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	338	GLN	0	0.001	0.031	59.698	0.000	0.000	0.000	0.000	0.000	0.000
264	A	339	ILE	0	-0.005	0.001	58.685	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	340	LEU	0	-0.033	-0.028	61.590	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	341	SER	0	-0.040	-0.037	64.165	0.000	0.000	0.000	0.000	0.000	0.000
267	A	342	GLU	-1	-0.946	-0.975	62.833	0.005	0.005	0.000	0.000	0.000	0.000
268	A	343	ALA	0	-0.043	-0.018	64.981	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	344	GLY	0	0.014	0.014	67.045	0.000	0.000	0.000	0.000	0.000	0.000
270	A	345	GLU	-1	-0.797	-0.873	65.956	0.008	0.008	0.000	0.000	0.000	0.000
271	A	346	THR	0	0.045	0.014	66.607	0.001	0.001	0.000	0.000	0.000	0.000
272	A	347	GLN	0	0.010	0.006	67.248	0.001	0.001	0.000	0.000	0.000	0.000
273	A	348	ARG	1	0.706	0.823	63.492	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	349	ILE	0	0.032	0.014	61.256	0.001	0.001	0.000	0.000	0.000	0.000
275	A	350	VAL	0	0.011	0.009	64.238	0.001	0.001	0.000	0.000	0.000	0.000
276	A	351	HIS	0	0.033	0.006	65.182	0.001	0.001	0.000	0.000	0.000	0.000
277	A	352	ILE	0	-0.050	-0.010	59.529	0.002	0.002	0.000	0.000	0.000	0.000
278	A	353	ASN	0	0.062	0.049	61.603	0.000	0.000	0.000	0.000	0.000	0.000
279	A	354	LYS	1	0.873	0.929	55.993	-0.023	-0.023	0.000	0.000	0.000	0.000
280	A	355	SER	0	0.005	-0.009	56.778	0.002	0.002	0.000	0.000	0.000	0.000
281	A	356	ILE	0	0.047	0.036	56.680	0.002	0.002	0.000	0.000	0.000	0.000
282	A	357	ILE	0	-0.012	-0.009	53.888	0.001	0.001	0.000	0.000	0.000	0.000
283	A	358	GLN	0	-0.010	-0.020	49.931	0.000	0.000	0.000	0.000	0.000	0.000
284	A	359	THR	0	-0.005	-0.016	51.787	0.003	0.003	0.000	0.000	0.000	0.000
285	A	360	MET	0	-0.011	0.003	52.115	0.002	0.002	0.000	0.000	0.000	0.000
286	A	361	VAL	0	-0.042	-0.022	48.533	0.002	0.002	0.000	0.000	0.000	0.000
287	A	362	ASN	0	0.013	0.011	47.606	0.002	0.002	0.000	0.000	0.000	0.000
288	A	363	ILE	0	0.014	0.013	47.141	0.003	0.003	0.000	0.000	0.000	0.000
289	A	364	LEU	0	-0.038	-0.020	46.940	0.002	0.002	0.000	0.000	0.000	0.000
290	A	365	ASP	-1	-0.840	-0.887	42.355	0.062	0.062	0.000	0.000	0.000	0.000
291	A	366	GLY	0	0.010	0.017	42.159	0.005	0.005	0.000	0.000	0.000	0.000
292	A	367	PHE	0	0.005	-0.017	42.460	0.004	0.004	0.000	0.000	0.000	0.000
293	A	368	GLU	-1	-0.758	-0.839	39.099	0.059	0.059	0.000	0.000	0.000	0.000
294	A	369	ARG	1	0.800	0.865	32.457	-0.124	-0.124	0.000	0.000	0.000	0.000
295	A	370	ILE	0	0.011	0.006	36.693	0.006	0.006	0.000	0.000	0.000	0.000
296	A	371	PHE	0	0.016	-0.008	37.929	0.002	0.002	0.000	0.000	0.000	0.000
297	A	372	LYS	1	0.863	0.935	30.633	-0.103	-0.103	0.000	0.000	0.000	0.000
298	A	373	GLU	-1	-0.799	-0.877	32.513	0.137	0.137	0.000	0.000	0.000	0.000
299	A	374	LEU	0	-0.032	-0.016	33.952	0.004	0.004	0.000	0.000	0.000	0.000
300	A	375	GLN	0	-0.041	-0.046	34.176	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	376	THR	0	-0.042	-0.005	28.448	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	377	CYS	0	-0.020	-0.029	27.926	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	378	SER	0	-0.006	0.001	23.370	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	379	SER	0	0.013	0.008	24.433	0.025	0.025	0.000	0.000	0.000	0.000
305	A	380	PRO	0	0.027	0.013	27.153	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	381	SER	0	0.040	0.021	30.540	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	382	LEU	0	-0.012	0.007	33.624	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	383	CYS	0	0.002	-0.003	34.113	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	384	PHE	0	0.033	0.011	31.700	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	385	VAL	0	0.011	0.026	37.466	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	386	VAL	0	0.031	0.018	40.488	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	387	PRO	0	0.012	0.003	38.859	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	388	SER	0	-0.022	-0.015	39.468	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	389	ILE	0	-0.007	-0.003	41.886	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	390	LEU	0	-0.014	-0.005	44.416	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	391	LYS	1	0.854	0.911	41.154	-0.095	-0.095	0.000	0.000	0.000	0.000
317	A	392	VAL	0	-0.002	-0.006	44.515	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	393	LYS	1	0.835	0.898	46.830	-0.065	-0.065	0.000	0.000	0.000	0.000
319	A	394	GLU	-1	-0.842	-0.882	45.056	0.084	0.084	0.000	0.000	0.000	0.000
320	A	395	ILE	0	-0.022	-0.001	43.972	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	396	CYS	0	-0.087	-0.043	48.495	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	397	SER	0	0.014	0.000	51.267	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	398	PRO	0	-0.036	-0.030	53.537	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	399	ASP	-1	-0.840	-0.908	55.353	0.053	0.053	0.000	0.000	0.000	0.000
325	A	400	VAL	0	-0.034	-0.021	57.499	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	401	GLY	0	-0.021	-0.005	58.539	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	402	ASP	-1	-0.853	-0.905	56.356	0.047	0.047	0.000	0.000	0.000	0.000
328	A	403	VAL	0	0.003	-0.003	59.022	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	404	ALA	0	0.050	0.005	60.617	0.001	0.001	0.000	0.000	0.000	0.000
330	A	405	ASP	-1	-0.839	-0.921	61.299	0.031	0.031	0.000	0.000	0.000	0.000
331	A	406	ILE	0	-0.011	-0.003	55.376	0.000	0.000	0.000	0.000	0.000	0.000
332	A	407	ALA	0	0.043	0.032	57.156	0.002	0.002	0.000	0.000	0.000	0.000
333	A	408	LYS	1	0.777	0.865	58.985	-0.029	-0.029	0.000	0.000	0.000	0.000
334	A	409	LEU	0	0.008	0.010	53.594	0.000	0.000	0.000	0.000	0.000	0.000
335	A	410	LYS	1	0.786	0.885	53.006	-0.050	-0.050	0.000	0.000	0.000	0.000
336	A	411	VAL	0	0.020	0.010	55.063	0.002	0.002	0.000	0.000	0.000	0.000
337	A	412	ASN	0	-0.025	-0.032	57.243	0.001	0.001	0.000	0.000	0.000	0.000
338	A	413	ILE	0	0.018	0.017	50.445	0.001	0.001	0.000	0.000	0.000	0.000
339	A	414	ILE	0	-0.020	-0.008	52.712	0.002	0.002	0.000	0.000	0.000	0.000
340	A	415	LYS	1	0.787	0.884	53.872	-0.036	-0.036	0.000	0.000	0.000	0.000
341	A	416	ASN	0	-0.006	-0.019	53.305	0.000	0.000	0.000	0.000	0.000	0.000
342	A	417	VAL	0	-0.003	-0.008	48.622	0.001	0.001	0.000	0.000	0.000	0.000
343	A	418	ARG	1	0.799	0.887	50.896	-0.048	-0.048	0.000	0.000	0.000	0.000
344	A	419	ILE	0	-0.003	-0.025	53.391	0.000	0.000	0.000	0.000	0.000	0.000
345	A	420	ILE	0	-0.022	0.004	50.712	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	421	TRP	0	0.043	0.002	42.267	0.000	0.000	0.000	0.000	0.000	0.000
347	A	422	GLU	-1	-0.816	-0.917	48.533	0.062	0.062	0.000	0.000	0.000	0.000
348	A	423	GLU	-1	-0.852	-0.884	49.956	0.047	0.047	0.000	0.000	0.000	0.000
349	A	424	ASN	0	-0.065	-0.019	48.631	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	425	LEU	0	-0.020	0.015	44.264	0.002	0.002	0.000	0.000	0.000	0.000
351	A	426	SER	0	0.007	-0.013	43.979	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	427	ILE	0	0.048	0.010	44.912	0.003	0.003	0.000	0.000	0.000	0.000
353	A	428	TRP	0	0.087	0.048	38.787	0.006	0.006	0.000	0.000	0.000	0.000
354	A	429	HIS	0	0.073	0.044	40.637	0.005	0.005	0.000	0.000	0.000	0.000
355	A	430	TYR	0	0.040	0.003	41.267	0.003	0.003	0.000	0.000	0.000	0.000
356	A	431	THR	0	-0.006	-0.014	39.643	0.003	0.003	0.000	0.000	0.000	0.000
357	A	432	ALA	0	0.019	0.009	36.940	0.006	0.006	0.000	0.000	0.000	0.000
358	A	433	PHE	0	-0.017	-0.017	37.404	0.007	0.007	0.000	0.000	0.000	0.000
359	A	434	PHE	0	0.041	0.025	39.347	0.006	0.006	0.000	0.000	0.000	0.000
360	A	435	PHE	0	-0.017	0.002	35.522	0.004	0.004	0.000	0.000	0.000	0.000
361	A	436	TYR	0	0.085	0.036	32.525	0.015	0.015	0.000	0.000	0.000	0.000
362	A	437	PRO	0	0.051	0.024	33.576	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	438	PRO	0	-0.017	-0.007	34.238	-0.007	-0.007	0.000	0.000	0.000	0.000
364	A	439	ALA	0	-0.007	-0.003	37.329	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	440	LEU	0	-0.048	-0.014	39.026	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	441	HIS	0	-0.053	-0.021	40.859	-0.010	-0.010	0.000	0.000	0.000	0.000
367	A	442	MET	0	-0.037	-0.003	42.708	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	443	GLN	0	-0.045	-0.033	45.772	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	444	GLN	0	0.044	0.012	42.550	0.000	0.000	0.000	0.000	0.000	0.000
370	A	445	GLU	-1	-0.889	-0.936	48.017	0.071	0.071	0.000	0.000	0.000	0.000
371	A	446	LYS	1	0.885	0.943	48.177	-0.069	-0.069	0.000	0.000	0.000	0.000
372	A	447	VAL	0	0.033	0.022	46.366	0.000	0.000	0.000	0.000	0.000	0.000
373	A	448	ALA	0	-0.014	0.005	47.856	0.002	0.002	0.000	0.000	0.000	0.000
374	A	449	GLN	0	0.123	0.048	49.700	0.003	0.003	0.000	0.000	0.000	0.000
375	A	450	ILE	0	-0.020	-0.004	43.370	0.000	0.000	0.000	0.000	0.000	0.000
376	A	451	LYS	1	0.822	0.910	44.932	-0.078	-0.078	0.000	0.000	0.000	0.000
377	A	452	GLU	-1	-0.930	-0.964	46.223	0.059	0.059	0.000	0.000	0.000	0.000
378	A	453	PHE	0	0.006	-0.012	41.230	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	454	CYS	0	-0.056	-0.028	41.938	0.003	0.003	0.000	0.000	0.000	0.000
380	A	455	LEU	0	0.004	-0.008	42.509	0.003	0.003	0.000	0.000	0.000	0.000
381	A	456	SER	0	0.041	0.036	44.479	0.000	0.000	0.000	0.000	0.000	0.000
382	A	457	LYS	1	0.870	0.925	40.421	-0.068	-0.068	0.000	0.000	0.000	0.000
383	A	458	MET	0	-0.088	-0.027	39.047	0.002	0.002	0.000	0.000	0.000	0.000
384	A	459	GLU	-1	-0.918	-0.964	40.888	0.069	0.069	0.000	0.000	0.000	0.000
385	A	460	ASP	-1	-0.832	-0.906	42.460	0.060	0.060	0.000	0.000	0.000	0.000
386	A	461	LEU	0	-0.008	0.001	35.159	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	462	GLU	-1	-0.845	-0.901	39.324	0.080	0.080	0.000	0.000	0.000	0.000
388	A	463	LEU	0	-0.011	-0.008	41.057	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	464	ILE	0	0.054	0.022	38.399	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	465	ASN	0	-0.040	-0.014	36.166	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	466	ARG	1	0.879	0.933	39.416	-0.066	-0.066	0.000	0.000	0.000	0.000
392	A	467	MET	0	0.046	0.025	42.892	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	468	SER	0	-0.033	-0.039	38.209	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	469	SER	0	-0.087	-0.044	40.209	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	470	PHE	0	-0.024	-0.003	41.120	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	471	ASN	0	-0.108	-0.047	40.113	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	472	GLU	-1	-0.890	-0.948	42.704	0.028	0.028	0.000	0.000	0.000	0.000
398	A	473	LEU	0	-0.105	-0.030	39.081	0.000	0.000	0.000	0.000	0.000	0.000
399	A	474	SER	0	-0.011	-0.049	42.270	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	475	ALA	0	0.023	0.023	44.167	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	476	THR	0	-0.038	-0.025	43.366	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	477	GLN	0	-0.050	-0.018	36.639	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	478	LEU	0	0.023	0.016	36.355	0.002	0.002	0.000	0.000	0.000	0.000
404	A	479	ASN	0	0.029	0.002	37.159	0.000	0.000	0.000	0.000	0.000	0.000
405	A	480	GLN	0	-0.070	-0.044	30.925	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	497	ASP	-1	-0.906	-0.956	28.010	0.129	0.129	0.000	0.000	0.000	0.000
407	A	498	ILE	0	-0.060	-0.024	29.165	0.006	0.006	0.000	0.000	0.000	0.000
408	A	499	SER	0	0.009	-0.005	27.521	0.016	0.016	0.000	0.000	0.000	0.000
409	A	500	THR	0	0.063	0.006	25.888	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	501	THR	0	0.010	-0.006	28.229	-0.007	-0.007	0.000	0.000	0.000	0.000
411	A	502	SER	0	0.015	0.014	30.540	-0.008	-0.008	0.000	0.000	0.000	0.000
412	A	503	PHE	0	-0.012	0.005	31.216	-0.010	-0.010	0.000	0.000	0.000	0.000
413	A	504	PHE	0	-0.003	-0.004	29.363	-0.008	-0.008	0.000	0.000	0.000	0.000
414	A	505	PHE	0	-0.036	-0.010	31.332	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	506	PRO	0	0.061	0.048	35.560	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	507	GLN	0	0.047	0.015	37.450	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	508	LEU	0	0.034	0.009	36.019	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	509	THR	0	-0.015	-0.007	34.395	0.002	0.002	0.000	0.000	0.000	0.000
419	A	510	GLN	0	-0.005	0.011	36.383	-0.005	-0.005	0.000	0.000	0.000	0.000
420	A	511	ASN	0	0.013	0.004	39.709	-0.008	-0.008	0.000	0.000	0.000	0.000
421	A	512	ASN	0	0.032	0.004	35.292	-0.007	-0.007	0.000	0.000	0.000	0.000
422	A	513	SER	0	-0.105	-0.047	37.505	0.000	0.000	0.000	0.000	0.000	0.000
423	A	514	ARG	1	0.843	0.900	39.109	-0.092	-0.092	0.000	0.000	0.000	0.000
424	A	515	GLU	-1	-0.913	-0.939	41.121	0.088	0.088	0.000	0.000	0.000	0.000
425	A	516	PRO	0	-0.028	-0.009	41.568	0.002	0.002	0.000	0.000	0.000	0.000
426	A	517	PRO	0	-0.038	-0.023	39.079	0.004	0.004	0.000	0.000	0.000	0.000
427	A	518	VAL	0	0.008	0.019	38.637	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	519	CYS	0	-0.026	-0.006	41.345	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	520	PRO	0	0.055	-0.004	42.195	0.005	0.005	0.000	0.000	0.000	0.000
430	A	521	SER	0	0.050	0.020	43.275	0.002	0.002	0.000	0.000	0.000	0.000
431	A	522	ASP	-1	-0.806	-0.905	43.275	0.090	0.090	0.000	0.000	0.000	0.000
432	A	523	GLU	-1	-0.750	-0.878	37.438	0.125	0.125	0.000	0.000	0.000	0.000
433	A	524	PHE	0	0.044	0.016	40.463	0.005	0.005	0.000	0.000	0.000	0.000
434	A	525	GLU	-1	-0.758	-0.838	42.513	0.087	0.087	0.000	0.000	0.000	0.000
435	A	526	PHE	0	-0.080	-0.028	39.881	0.001	0.001	0.000	0.000	0.000	0.000
436	A	527	TYR	0	0.018	-0.006	36.283	0.005	0.005	0.000	0.000	0.000	0.000
437	A	528	ARG	1	0.826	0.881	39.902	-0.084	-0.084	0.000	0.000	0.000	0.000
438	A	529	LYS	1	0.847	0.908	42.392	-0.109	-0.109	0.000	0.000	0.000	0.000
439	A	530	GLU	-1	-0.786	-0.847	36.339	0.161	0.161	0.000	0.000	0.000	0.000
440	A	531	ILE	0	-0.011	-0.009	38.697	-0.005	-0.005	0.000	0.000	0.000	0.000
441	A	532	VAL	0	-0.030	-0.016	33.397	0.009	0.009	0.000	0.000	0.000	0.000
442	A	533	ILE	0	0.000	-0.001	34.545	-0.008	-0.008	0.000	0.000	0.000	0.000
443	A	534	LEU	0	0.000	0.005	34.103	0.009	0.009	0.000	0.000	0.000	0.000
444	A	535	SER	0	-0.020	-0.040	29.574	-0.007	-0.007	0.000	0.000	0.000	0.000
445	A	536	GLU	-1	-0.944	-0.980	28.927	0.203	0.203	0.000	0.000	0.000	0.000
446	A	537	ASP	-1	-0.882	-0.911	25.392	0.287	0.287	0.000	0.000	0.000	0.000
447	A	538	PHE	0	0.005	0.002	26.517	0.018	0.018	0.000	0.000	0.000	0.000
448	A	539	LYS	1	0.829	0.905	20.245	-0.437	-0.437	0.000	0.000	0.000	0.000
449	A	540	VAL	0	0.002	0.001	26.969	0.009	0.009	0.000	0.000	0.000	0.000
450	A	541	MET	0	0.005	0.013	25.729	-0.007	-0.007	0.000	0.000	0.000	0.000
451	A	542	GLU	-1	-0.815	-0.909	20.983	0.422	0.422	0.000	0.000	0.000	0.000
452	A	543	TRP	0	0.018	0.018	24.997	0.003	0.003	0.000	0.000	0.000	0.000
453	A	544	TRP	0	0.005	-0.008	28.297	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	545	ASN	0	-0.038	-0.029	23.042	-0.029	-0.029	0.000	0.000	0.000	0.000
455	A	546	LEU	0	-0.028	0.018	24.544	0.000	0.000	0.000	0.000	0.000	0.000
456	A	547	ASN	0	-0.045	-0.038	26.585	-0.015	-0.015	0.000	0.000	0.000	0.000
457	A	548	SER	0	0.010	-0.023	27.382	-0.016	-0.016	0.000	0.000	0.000	0.000
458	A	549	LYS	1	0.864	0.926	26.164	-0.239	-0.239	0.000	0.000	0.000	0.000
459	A	550	LYS	1	0.827	0.923	31.431	-0.173	-0.173	0.000	0.000	0.000	0.000
460	A	551	TYR	0	-0.031	-0.037	33.507	-0.013	-0.013	0.000	0.000	0.000	0.000
461	A	552	PRO	0	0.065	0.053	33.475	0.002	0.002	0.000	0.000	0.000	0.000
462	A	553	LYS	1	0.805	0.902	34.361	-0.098	-0.098	0.000	0.000	0.000	0.000
463	A	554	LEU	0	0.013	-0.007	35.845	0.000	0.000	0.000	0.000	0.000	0.000
464	A	555	SER	0	-0.016	-0.020	30.963	0.002	0.002	0.000	0.000	0.000	0.000
465	A	556	LYS	1	0.891	0.954	31.194	-0.119	-0.119	0.000	0.000	0.000	0.000
466	A	557	LEU	0	0.031	0.043	32.633	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	558	ALA	0	0.006	0.001	33.409	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	559	LEU	0	-0.019	-0.020	27.307	0.000	0.000	0.000	0.000	0.000	0.000
469	A	560	SER	0	0.013	-0.005	30.635	-0.004	-0.004	0.000	0.000	0.000	0.000
470	A	561	LEU	0	-0.040	0.003	32.270	-0.006	-0.006	0.000	0.000	0.000	0.000
471	A	562	LEU	0	-0.038	-0.031	31.587	-0.004	-0.004	0.000	0.000	0.000	0.000
472	A	563	SER	0	-0.062	-0.051	29.334	0.002	0.002	0.000	0.000	0.000	0.000
473	A	564	ILE	0	-0.037	-0.001	30.835	-0.007	-0.007	0.000	0.000	0.000	0.000
474	A	565	PRO	0	-0.011	-0.009	31.736	0.003	0.003	0.000	0.000	0.000	0.000
475	A	566	ALA	0	-0.021	-0.002	34.035	-0.007	-0.007	0.000	0.000	0.000	0.000
476	A	567	SER	0	0.046	-0.043	36.273	-0.008	-0.008	0.000	0.000	0.000	0.000
477	A	568	SER	0	0.018	-0.085	36.383	0.001	0.001	0.000	0.000	0.000	0.000
478	A	569	ALA	0	0.006	-0.002	36.939	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	570	ALA	0	0.012	0.015	32.148	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	571	SER	0	0.027	0.027	30.496	0.004	0.004	0.000	0.000	0.000	0.000
481	A	572	GLU	-1	-0.779	-0.896	31.968	0.034	0.034	0.000	0.000	0.000	0.000
482	A	573	ARG	1	0.800	0.906	30.201	-0.065	-0.065	0.000	0.000	0.000	0.000
483	A	574	THR	0	0.017	0.011	27.178	0.000	0.000	0.000	0.000	0.000	0.000
484	A	575	PHE	0	0.008	-0.017	29.801	-0.011	-0.011	0.000	0.000	0.000	0.000
485	A	576	SER	0	-0.030	-0.030	33.124	-0.007	-0.007	0.000	0.000	0.000	0.000
486	A	577	LEU	0	-0.056	-0.023	27.475	-0.006	-0.006	0.000	0.000	0.000	0.000
487	A	578	ALA	0	0.013	0.018	31.265	-0.009	-0.009	0.000	0.000	0.000	0.000
488	A	579	GLY	0	0.063	0.028	32.730	-0.004	-0.004	0.000	0.000	0.000	0.000
489	A	580	ASN	0	-0.035	-0.023	31.978	-0.003	-0.003	0.000	0.000	0.000	0.000
490	A	581	ILE	0	0.015	0.012	31.376	-0.004	-0.004	0.000	0.000	0.000	0.000
491	A	582	ILE	0	0.000	0.001	35.598	-0.003	-0.003	0.000	0.000	0.000	0.000
492	A	583	THR	0	-0.045	-0.029	38.137	0.001	0.001	0.000	0.000	0.000	0.000
493	A	584	GLU	-1	-0.853	-0.922	39.651	-0.031	-0.031	0.000	0.000	0.000	0.000
494	A	585	LYS	1	0.980	0.986	40.692	0.030	0.030	0.000	0.000	0.000	0.000
495	A	586	ARG	1	0.798	0.874	37.981	0.054	0.054	0.000	0.000	0.000	0.000
496	A	587	ASN	0	-0.016	-0.017	36.267	-0.010	-0.010	0.000	0.000	0.000	0.000
497	A	588	ARG	1	0.898	0.984	36.391	0.027	0.027	0.000	0.000	0.000	0.000
498	A	589	ILE	0	0.016	0.020	32.854	-0.004	-0.004	0.000	0.000	0.000	0.000
499	A	590	GLY	0	0.018	0.010	37.083	0.005	0.005	0.000	0.000	0.000	0.000
500	A	591	GLN	0	-0.010	-0.014	36.771	0.000	0.000	0.000	0.000	0.000	0.000
501	A	592	GLN	0	0.068	0.017	36.295	0.004	0.004	0.000	0.000	0.000	0.000
502	A	593	THR	0	-0.019	-0.011	33.016	-0.003	-0.003	0.000	0.000	0.000	0.000
503	A	594	VAL	0	0.033	0.022	32.062	-0.003	-0.003	0.000	0.000	0.000	0.000
504	A	595	ASP	-1	-0.757	-0.865	31.918	-0.012	-0.012	0.000	0.000	0.000	0.000
505	A	596	SER	0	-0.043	-0.029	29.872	0.002	0.002	0.000	0.000	0.000	0.000
506	A	597	LEU	0	-0.004	0.002	27.552	-0.003	-0.003	0.000	0.000	0.000	0.000
507	A	598	LEU	0	0.009	-0.007	27.019	0.002	0.002	0.000	0.000	0.000	0.000
508	A	599	PHE	0	0.035	0.038	25.637	0.006	0.006	0.000	0.000	0.000	0.000
509	A	600	LEU	0	-0.005	0.009	22.379	0.008	0.008	0.000	0.000	0.000	0.000
510	A	601	ASN	0	-0.049	-0.026	22.630	0.011	0.011	0.000	0.000	0.000	0.000
511	A	602	SER	0	-0.015	-0.004	22.469	0.013	0.013	0.000	0.000	0.000	0.000
512	A	603	PHE	0	0.061	0.025	18.742	0.017	0.017	0.000	0.000	0.000	0.000
513	A	604	TYR	0	0.025	-0.028	18.092	0.004	0.004	0.000	0.000	0.000	0.000
514	A	605	LYS	1	0.809	0.886	17.561	-0.080	-0.080	0.000	0.000	0.000	0.000
515	A	606	ASN	0	-0.052	-0.041	18.390	0.049	0.049	0.000	0.000	0.000	0.000
516	A	607	PHE	0	0.017	0.020	17.082	0.025	0.025	0.000	0.000	0.000	0.000
517	A	608	CYS	0	-0.110	-0.033	14.034	-0.011	-0.011	0.000	0.000	0.000	0.000
518	A	609	LYS	1	0.955	0.989	8.316	-0.625	-0.625	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:76:SER)