FMO DATABASE

FMODB ID: 9M4J2

Calculation Name: 5WZJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WZJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9C552

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	534
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10290461.572461
FMO2-HF: Nuclear repulsion	10076119.141328
FMO2-HF: Total energy	-214342.431134
FMO2-MP2: Total energy	-214954.900404

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:88:ILE)

Summations of interaction energy for fragment #1(A:88:ILE)

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.
-10.704	-3.959	8.311	-4.219	-10.839	-0.02

Interaction energy analysis for fragmet #1(A:88:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

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

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	90	PRO	0	0.031	-0.018	2.928	-3.178	-0.699	0.311	-1.289	-1.502	-0.001
4	A	91	GLU	-1	-0.896	-0.944	5.173	-0.058	0.052	-0.001	-0.004	-0.104	0.000
5	A	92	THR	0	-0.019	-0.029	2.336	-0.823	-0.114	1.076	-0.367	-1.418	0.000
6	A	93	SER	0	-0.025	-0.018	2.437	-1.079	-0.067	0.493	-0.485	-1.020	-0.003
7	A	94	LYS	1	0.767	0.875	4.473	0.485	0.565	0.000	-0.018	-0.062	0.000
8	A	95	TYR	0	0.030	0.022	7.225	0.071	0.071	0.000	0.000	0.000	0.000
9	A	96	PHE	0	0.057	0.010	5.259	0.032	0.032	0.000	0.000	0.000	0.000
10	A	97	SER	0	0.000	-0.001	8.085	0.040	0.040	0.000	0.000	0.000	0.000
11	A	98	GLU	-1	-0.860	-0.917	9.759	-0.284	-0.284	0.000	0.000	0.000	0.000
12	A	99	ILE	0	-0.023	-0.003	11.696	0.047	0.047	0.000	0.000	0.000	0.000
13	A	100	ALA	0	-0.003	-0.003	11.827	0.032	0.032	0.000	0.000	0.000	0.000
14	A	101	ASN	0	-0.042	-0.020	13.622	0.054	0.054	0.000	0.000	0.000	0.000
15	A	102	LEU	0	-0.002	-0.001	15.815	0.032	0.032	0.000	0.000	0.000	0.000
16	A	103	PHE	0	-0.042	-0.040	15.460	0.022	0.022	0.000	0.000	0.000	0.000
17	A	104	ASP	-1	-0.917	-0.947	16.900	-0.309	-0.309	0.000	0.000	0.000	0.000
18	A	105	SER	0	-0.077	-0.029	19.667	0.018	0.018	0.000	0.000	0.000	0.000
19	A	106	ASN	0	-0.088	-0.050	22.011	0.006	0.006	0.000	0.000	0.000	0.000
20	A	107	GLU	-1	-0.968	-0.992	22.932	-0.139	-0.139	0.000	0.000	0.000	0.000
21	A	108	VAL	0	-0.012	0.013	21.083	0.009	0.009	0.000	0.000	0.000	0.000
22	A	109	GLU	-1	-0.911	-0.949	24.532	-0.083	-0.083	0.000	0.000	0.000	0.000
23	A	110	LEU	0	-0.005	-0.012	24.385	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	111	GLU	-1	-0.908	-0.967	24.490	-0.071	-0.071	0.000	0.000	0.000	0.000
25	A	112	GLU	-1	-0.931	-0.972	22.675	-0.095	-0.095	0.000	0.000	0.000	0.000
26	A	113	ARG	1	0.942	0.975	18.111	0.196	0.196	0.000	0.000	0.000	0.000
27	A	114	SER	0	0.049	0.038	19.575	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	115	VAL	0	0.043	0.020	20.014	0.001	0.001	0.000	0.000	0.000	0.000
29	A	116	ILE	0	-0.027	-0.011	16.246	0.002	0.002	0.000	0.000	0.000	0.000
30	A	117	CYS	0	-0.095	-0.040	15.417	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	118	GLY	0	0.009	-0.001	15.011	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	119	ASN	0	0.020	-0.003	15.972	0.022	0.022	0.000	0.000	0.000	0.000
33	A	120	ALA	0	-0.001	0.007	11.563	0.016	0.016	0.000	0.000	0.000	0.000
34	A	121	LEU	0	-0.014	-0.014	11.052	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	122	GLU	-1	-0.953	-0.949	11.812	0.042	0.042	0.000	0.000	0.000	0.000
36	A	123	GLU	-1	-0.926	-0.953	8.841	0.180	0.180	0.000	0.000	0.000	0.000
37	A	124	THR	0	-0.100	-0.085	7.295	0.046	0.046	0.000	0.000	0.000	0.000
38	A	125	ARG	1	0.831	0.909	8.652	0.039	0.039	0.000	0.000	0.000	0.000
39	A	126	GLY	0	-0.048	-0.020	9.683	0.098	0.098	0.000	0.000	0.000	0.000
40	A	127	ARG	1	0.832	0.915	4.167	-0.685	-0.455	-0.001	-0.018	-0.211	0.000
41	A	128	GLU	-1	-0.737	-0.868	5.308	-0.230	-0.230	0.000	0.000	0.000	0.000
42	A	129	TYR	0	-0.050	-0.017	6.584	-0.204	-0.204	0.000	0.000	0.000	0.000
43	A	130	GLU	-1	-0.853	-0.933	2.650	-0.923	-0.006	0.485	-0.383	-1.019	0.000
44	A	131	ILE	0	-0.007	-0.002	2.411	-2.574	-1.921	3.663	-1.469	-2.848	-0.012
45	A	132	ALA	0	-0.020	-0.010	3.199	0.614	0.075	0.014	0.660	-0.136	0.000
46	A	133	THR	0	-0.062	-0.050	5.375	0.069	0.069	0.000	0.000	0.000	0.000
47	A	134	ASP	-1	-0.791	-0.874	2.266	-3.321	-2.844	1.084	-0.504	-1.057	-0.003
48	A	135	TYR	0	-0.085	-0.034	4.345	0.387	0.479	-0.001	-0.019	-0.072	0.000
49	A	136	ILE	0	-0.034	-0.015	6.169	0.249	0.249	0.000	0.000	0.000	0.000
50	A	137	ILE	0	0.009	-0.018	2.410	-0.560	-0.035	1.188	-0.323	-1.390	-0.001
51	A	138	SER	0	-0.012	-0.005	6.058	0.271	0.271	0.000	0.000	0.000	0.000
52	A	139	HIS	0	0.012	0.001	8.025	0.185	0.185	0.000	0.000	0.000	0.000
53	A	140	VAL	0	0.006	0.001	8.457	0.087	0.087	0.000	0.000	0.000	0.000
54	A	141	LEU	0	0.009	0.006	7.556	0.094	0.094	0.000	0.000	0.000	0.000
55	A	142	GLN	0	-0.022	-0.022	9.970	0.047	0.047	0.000	0.000	0.000	0.000
56	A	143	THR	0	-0.024	-0.005	13.098	0.061	0.061	0.000	0.000	0.000	0.000
57	A	144	LEU	0	-0.030	-0.017	10.403	0.039	0.039	0.000	0.000	0.000	0.000
58	A	145	LEU	0	-0.008	-0.014	12.433	0.043	0.043	0.000	0.000	0.000	0.000
59	A	146	GLU	-1	-0.880	-0.914	15.603	-0.197	-0.197	0.000	0.000	0.000	0.000
60	A	147	GLY	0	-0.029	0.000	17.554	0.014	0.014	0.000	0.000	0.000	0.000
61	A	148	CYS	0	-0.095	-0.021	17.244	0.017	0.017	0.000	0.000	0.000	0.000
62	A	149	GLU	-1	-0.860	-0.932	19.328	-0.063	-0.063	0.000	0.000	0.000	0.000
63	A	150	LEU	0	0.016	0.002	21.148	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	151	ASP	-1	-0.861	-0.928	22.091	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	152	GLN	0	0.024	0.010	17.825	0.001	0.001	0.000	0.000	0.000	0.000
66	A	153	LEU	0	0.023	0.018	17.173	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	154	CYS	0	-0.044	-0.027	17.794	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	155	SER	0	-0.055	-0.036	18.259	0.016	0.016	0.000	0.000	0.000	0.000
69	A	156	PHE	0	0.019	0.015	9.842	0.019	0.019	0.000	0.000	0.000	0.000
70	A	157	ILE	0	-0.010	0.008	14.511	0.003	0.003	0.000	0.000	0.000	0.000
71	A	158	ARG	1	0.885	0.939	16.680	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	159	ASN	0	-0.089	-0.049	14.052	0.006	0.006	0.000	0.000	0.000	0.000
73	A	160	SER	0	0.001	-0.006	11.928	0.019	0.019	0.000	0.000	0.000	0.000
74	A	161	ALA	0	0.024	0.018	13.399	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	162	SER	0	-0.037	-0.027	15.357	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	163	VAL	0	0.010	0.000	10.362	0.012	0.012	0.000	0.000	0.000	0.000
77	A	164	PHE	0	0.052	0.034	12.778	-0.052	-0.052	0.000	0.000	0.000	0.000
78	A	165	PRO	0	0.032	0.002	14.613	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	166	ALA	0	0.008	0.004	12.314	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	167	ILE	0	0.002	0.005	9.189	-0.055	-0.055	0.000	0.000	0.000	0.000
81	A	168	ALA	0	-0.006	-0.012	11.538	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	169	MET	0	-0.070	-0.028	14.690	0.005	0.005	0.000	0.000	0.000	0.000
83	A	170	ASP	-1	-0.741	-0.864	9.990	-0.552	-0.552	0.000	0.000	0.000	0.000
84	A	171	ARG	1	0.904	0.958	9.500	0.623	0.623	0.000	0.000	0.000	0.000
85	A	172	SER	0	-0.018	-0.018	9.160	0.029	0.029	0.000	0.000	0.000	0.000
86	A	173	GLY	0	0.028	0.003	9.878	0.021	0.021	0.000	0.000	0.000	0.000
87	A	174	SER	0	-0.051	-0.029	10.507	0.052	0.052	0.000	0.000	0.000	0.000
88	A	175	HIS	0	-0.029	-0.011	13.616	0.055	0.055	0.000	0.000	0.000	0.000
89	A	176	VAL	0	0.008	0.018	9.085	0.024	0.024	0.000	0.000	0.000	0.000
90	A	177	ALA	0	-0.004	-0.001	12.521	0.044	0.044	0.000	0.000	0.000	0.000
91	A	178	GLU	-1	-0.850	-0.930	14.791	-0.154	-0.154	0.000	0.000	0.000	0.000
92	A	179	SER	0	-0.052	-0.046	15.003	0.011	0.011	0.000	0.000	0.000	0.000
93	A	180	ALA	0	0.009	0.014	15.285	0.020	0.020	0.000	0.000	0.000	0.000
94	A	181	LEU	0	-0.035	-0.019	17.168	0.023	0.023	0.000	0.000	0.000	0.000
95	A	182	LYS	1	0.931	0.958	19.163	0.221	0.221	0.000	0.000	0.000	0.000
96	A	183	SER	0	0.032	0.009	19.355	0.017	0.017	0.000	0.000	0.000	0.000
97	A	184	LEU	0	0.028	0.016	20.971	0.013	0.013	0.000	0.000	0.000	0.000
98	A	185	ALA	0	-0.038	-0.024	23.079	0.011	0.011	0.000	0.000	0.000	0.000
99	A	186	THR	0	-0.091	-0.040	24.229	0.007	0.007	0.000	0.000	0.000	0.000
100	A	187	HIS	0	0.016	0.000	23.543	0.011	0.011	0.000	0.000	0.000	0.000
101	A	188	LEU	0	-0.007	0.007	27.992	0.008	0.008	0.000	0.000	0.000	0.000
102	A	189	GLU	-1	-0.968	-0.991	30.254	-0.062	-0.062	0.000	0.000	0.000	0.000
103	A	190	ASN	0	0.011	0.015	30.358	0.006	0.006	0.000	0.000	0.000	0.000
104	A	191	PRO	0	-0.011	-0.019	32.578	0.001	0.001	0.000	0.000	0.000	0.000
105	A	192	ASP	-1	-0.927	-0.962	33.223	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	193	ALA	0	-0.037	-0.012	28.546	0.003	0.003	0.000	0.000	0.000	0.000
107	A	194	TYR	0	-0.090	-0.044	29.233	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	195	SER	0	0.046	-0.005	30.150	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	196	VAL	0	0.027	0.017	25.153	0.003	0.003	0.000	0.000	0.000	0.000
110	A	197	ILE	0	0.037	0.017	25.341	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	198	GLU	-1	-0.892	-0.934	25.629	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	199	GLU	-1	-0.893	-0.939	24.403	0.006	0.006	0.000	0.000	0.000	0.000
113	A	200	ALA	0	0.025	0.011	21.375	0.004	0.004	0.000	0.000	0.000	0.000
114	A	201	LEU	0	0.015	-0.002	22.043	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	202	HIS	0	0.005	0.003	24.063	0.002	0.002	0.000	0.000	0.000	0.000
116	A	203	SER	0	-0.062	-0.031	20.817	0.003	0.003	0.000	0.000	0.000	0.000
117	A	204	ILE	0	0.020	0.011	18.569	0.004	0.004	0.000	0.000	0.000	0.000
118	A	205	CYS	0	-0.028	-0.031	20.856	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	206	LYS	1	0.886	0.958	24.097	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	207	VAL	0	-0.024	-0.011	18.379	0.006	0.006	0.000	0.000	0.000	0.000
121	A	208	ILE	0	-0.001	-0.004	20.219	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	209	VAL	0	-0.059	-0.031	22.451	0.002	0.002	0.000	0.000	0.000	0.000
123	A	210	ASP	-1	-0.929	-0.955	23.874	0.036	0.036	0.000	0.000	0.000	0.000
124	A	211	ASN	0	-0.074	-0.034	22.200	0.012	0.012	0.000	0.000	0.000	0.000
125	A	212	PRO	0	0.022	0.026	22.856	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	213	LEU	0	0.017	-0.004	24.483	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	214	ASP	-1	-0.871	-0.943	21.723	-0.036	-0.036	0.000	0.000	0.000	0.000
128	A	215	MET	0	-0.009	-0.016	18.754	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	216	MET	0	-0.069	-0.025	21.466	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	217	CYS	0	-0.019	-0.010	24.759	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	218	ASN	0	0.005	0.033	17.729	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	219	CYS	0	-0.018	-0.013	19.356	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	220	TYR	0	-0.004	-0.004	16.706	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	221	GLY	0	0.084	0.035	18.628	0.002	0.002	0.000	0.000	0.000	0.000
135	A	222	SER	0	-0.006	0.002	19.382	0.008	0.008	0.000	0.000	0.000	0.000
136	A	223	HIS	0	-0.066	-0.037	20.406	0.018	0.018	0.000	0.000	0.000	0.000
137	A	224	VAL	0	0.042	0.029	16.799	0.008	0.008	0.000	0.000	0.000	0.000
138	A	225	LEU	0	0.005	0.012	20.183	0.011	0.011	0.000	0.000	0.000	0.000
139	A	226	ARG	1	0.819	0.900	23.224	0.124	0.124	0.000	0.000	0.000	0.000
140	A	227	ARG	1	0.807	0.870	20.954	0.154	0.154	0.000	0.000	0.000	0.000
141	A	228	LEU	0	0.015	0.009	21.854	0.007	0.007	0.000	0.000	0.000	0.000
142	A	229	LEU	0	0.004	-0.007	24.063	0.010	0.010	0.000	0.000	0.000	0.000
143	A	230	CYS	0	-0.035	-0.027	27.234	0.008	0.008	0.000	0.000	0.000	0.000
144	A	231	LEU	0	0.044	0.034	23.597	0.005	0.005	0.000	0.000	0.000	0.000
145	A	232	CYS	0	-0.031	-0.009	26.639	0.007	0.007	0.000	0.000	0.000	0.000
146	A	233	LYS	1	0.863	0.936	29.151	0.048	0.048	0.000	0.000	0.000	0.000
147	A	234	GLY	0	0.042	0.025	30.557	0.004	0.004	0.000	0.000	0.000	0.000
148	A	235	VAL	0	-0.110	-0.046	30.647	0.000	0.000	0.000	0.000	0.000	0.000
149	A	236	SER	0	0.061	0.028	27.866	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	237	LEU	0	-0.061	-0.024	27.922	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	238	ASP	-1	-0.752	-0.837	25.545	-0.125	-0.125	0.000	0.000	0.000	0.000
152	A	239	SER	0	0.012	-0.002	29.132	0.003	0.003	0.000	0.000	0.000	0.000
153	A	240	PRO	0	0.047	-0.003	31.129	0.000	0.000	0.000	0.000	0.000	0.000
154	A	241	GLU	-1	-0.847	-0.888	32.163	-0.059	-0.059	0.000	0.000	0.000	0.000
155	A	242	LEU	0	0.001	-0.008	31.368	0.003	0.003	0.000	0.000	0.000	0.000
156	A	243	TYR	0	0.003	0.009	24.693	0.003	0.003	0.000	0.000	0.000	0.000
157	A	244	GLY	0	0.046	0.043	28.809	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	245	ALA	0	-0.051	-0.024	31.582	0.001	0.001	0.000	0.000	0.000	0.000
159	A	246	LYS	1	0.971	0.970	33.360	0.070	0.070	0.000	0.000	0.000	0.000
160	A	247	SER	0	0.056	0.014	36.102	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	248	SER	0	0.022	0.004	38.594	0.003	0.003	0.000	0.000	0.000	0.000
162	A	249	LYS	1	0.902	0.949	39.108	0.062	0.062	0.000	0.000	0.000	0.000
163	A	250	ALA	0	0.031	0.019	39.775	0.003	0.003	0.000	0.000	0.000	0.000
164	A	251	LEU	0	0.021	0.013	41.876	0.003	0.003	0.000	0.000	0.000	0.000
165	A	252	ALA	0	-0.004	-0.009	44.530	0.003	0.003	0.000	0.000	0.000	0.000
166	A	253	LYS	1	0.814	0.909	40.826	0.054	0.054	0.000	0.000	0.000	0.000
167	A	254	ARG	1	0.762	0.863	42.006	0.051	0.051	0.000	0.000	0.000	0.000
168	A	255	LEU	0	-0.013	-0.013	47.067	0.002	0.002	0.000	0.000	0.000	0.000
169	A	256	ASN	0	-0.019	0.002	49.520	0.001	0.001	0.000	0.000	0.000	0.000
170	A	257	LEU	0	-0.059	-0.036	49.068	0.001	0.001	0.000	0.000	0.000	0.000
171	A	270	PRO	0	-0.060	-0.057	37.497	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	271	HIS	0	0.060	0.047	33.115	0.004	0.004	0.000	0.000	0.000	0.000
173	A	272	GLN	0	-0.035	-0.010	36.010	0.000	0.000	0.000	0.000	0.000	0.000
174	A	273	GLY	0	0.024	0.013	32.488	0.001	0.001	0.000	0.000	0.000	0.000
175	A	274	PHE	0	-0.017	-0.016	29.036	0.003	0.003	0.000	0.000	0.000	0.000
176	A	275	PRO	0	-0.008	-0.007	32.453	0.000	0.000	0.000	0.000	0.000	0.000
177	A	276	GLY	0	0.031	0.014	34.658	0.000	0.000	0.000	0.000	0.000	0.000
178	A	277	MET	0	0.010	0.020	27.872	0.004	0.004	0.000	0.000	0.000	0.000
179	A	278	LEU	0	-0.002	0.000	30.190	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	279	THR	0	-0.006	-0.015	31.485	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	280	TYR	0	-0.017	0.005	27.456	0.002	0.002	0.000	0.000	0.000	0.000
182	A	281	LEU	0	0.046	0.013	25.370	0.002	0.002	0.000	0.000	0.000	0.000
183	A	282	LEU	0	-0.005	-0.011	29.003	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	283	SER	0	-0.029	-0.045	31.365	0.001	0.001	0.000	0.000	0.000	0.000
185	A	284	GLY	0	0.002	-0.001	29.499	0.003	0.003	0.000	0.000	0.000	0.000
186	A	285	LEU	0	-0.049	-0.034	26.096	0.000	0.000	0.000	0.000	0.000	0.000
187	A	286	LEU	0	-0.020	-0.016	29.678	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	287	SER	0	-0.043	0.006	32.183	0.002	0.002	0.000	0.000	0.000	0.000
189	A	288	CYS	0	-0.024	0.000	31.828	0.002	0.002	0.000	0.000	0.000	0.000
190	A	289	SER	0	-0.052	-0.047	33.761	0.000	0.000	0.000	0.000	0.000	0.000
191	A	290	ARG	1	0.932	0.938	36.458	0.009	0.009	0.000	0.000	0.000	0.000
192	A	291	GLU	-1	-0.803	-0.894	37.772	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	292	ASP	-1	-0.781	-0.867	32.569	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	293	MET	0	0.002	0.010	33.860	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	294	LYS	1	0.762	0.883	35.542	0.014	0.014	0.000	0.000	0.000	0.000
196	A	295	TYR	0	-0.036	-0.037	33.462	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	296	LEU	0	0.045	0.019	29.650	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	297	GLN	0	-0.096	-0.051	32.555	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	298	VAL	0	-0.004	-0.011	34.610	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	299	ASP	-1	-0.779	-0.870	28.156	-0.077	-0.077	0.000	0.000	0.000	0.000
201	A	300	GLN	0	-0.035	-0.020	27.616	0.003	0.003	0.000	0.000	0.000	0.000
202	A	301	TYR	0	-0.007	-0.004	24.959	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	302	SER	0	0.122	0.049	27.220	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	303	SER	0	-0.057	-0.024	28.747	0.003	0.003	0.000	0.000	0.000	0.000
205	A	304	LEU	0	-0.023	-0.021	27.755	0.002	0.002	0.000	0.000	0.000	0.000
206	A	305	VAL	0	-0.009	0.008	25.765	0.000	0.000	0.000	0.000	0.000	0.000
207	A	306	LEU	0	0.025	0.004	28.645	0.003	0.003	0.000	0.000	0.000	0.000
208	A	307	GLN	0	-0.045	-0.030	32.168	0.001	0.001	0.000	0.000	0.000	0.000
209	A	308	THR	0	-0.017	-0.029	28.776	0.001	0.001	0.000	0.000	0.000	0.000
210	A	309	ALA	0	0.019	0.010	31.275	0.002	0.002	0.000	0.000	0.000	0.000
211	A	310	LEU	0	-0.003	-0.005	32.641	0.003	0.003	0.000	0.000	0.000	0.000
212	A	311	ARG	1	0.902	0.959	34.150	0.066	0.066	0.000	0.000	0.000	0.000
213	A	312	LEU	0	-0.018	0.003	30.490	0.002	0.002	0.000	0.000	0.000	0.000
214	A	313	MET	0	0.005	0.012	34.745	0.003	0.003	0.000	0.000	0.000	0.000
215	A	314	LEU	0	0.027	0.018	37.975	0.004	0.004	0.000	0.000	0.000	0.000
216	A	315	LYS	1	0.908	0.946	40.760	0.033	0.033	0.000	0.000	0.000	0.000
217	A	316	GLN	0	-0.048	-0.008	39.276	0.002	0.002	0.000	0.000	0.000	0.000
218	A	317	ASP	-1	-0.851	-0.939	42.508	-0.025	-0.025	0.000	0.000	0.000	0.000
219	A	318	GLU	-1	-0.855	-0.935	42.282	-0.022	-0.022	0.000	0.000	0.000	0.000
220	A	319	GLN	0	0.041	0.022	37.715	0.000	0.000	0.000	0.000	0.000	0.000
221	A	320	LEU	0	-0.057	-0.018	39.958	0.000	0.000	0.000	0.000	0.000	0.000
222	A	321	LEU	0	-0.056	-0.046	41.873	0.000	0.000	0.000	0.000	0.000	0.000
223	A	322	GLU	-1	-0.901	-0.929	40.860	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	323	ILE	0	-0.017	-0.022	36.642	0.000	0.000	0.000	0.000	0.000	0.000
225	A	324	ILE	0	-0.019	-0.009	39.189	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	325	PRO	0	0.003	-0.016	41.092	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	326	LEU	0	-0.009	0.014	37.749	0.001	0.001	0.000	0.000	0.000	0.000
228	A	327	ILE	0	0.031	0.013	35.947	0.000	0.000	0.000	0.000	0.000	0.000
229	A	328	LEU	0	-0.020	-0.014	38.372	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	329	ARG	1	0.748	0.862	39.193	0.020	0.020	0.000	0.000	0.000	0.000
231	A	330	CYS	0	-0.030	-0.007	42.164	0.001	0.001	0.000	0.000	0.000	0.000
232	A	331	ASN	0	0.030	0.031	43.113	0.000	0.000	0.000	0.000	0.000	0.000
233	A	339	GLY	0	0.027	0.013	51.479	0.000	0.000	0.000	0.000	0.000	0.000
234	A	340	PHE	0	-0.019	-0.021	45.857	0.000	0.000	0.000	0.000	0.000	0.000
235	A	341	HIS	0	0.015	-0.004	50.221	0.000	0.000	0.000	0.000	0.000	0.000
236	A	342	ILE	0	-0.011	-0.005	48.048	0.000	0.000	0.000	0.000	0.000	0.000
237	A	343	GLU	-1	-0.903	-0.950	50.378	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	344	THR	0	0.024	-0.004	51.257	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	345	ASN	0	-0.030	-0.015	49.278	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	346	VAL	0	0.030	0.013	45.536	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	347	ALA	0	0.029	0.013	47.305	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	348	LYS	1	0.796	0.888	48.989	0.016	0.016	0.000	0.000	0.000	0.000
243	A	349	GLU	-1	-0.777	-0.860	44.552	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	350	ILE	0	-0.005	0.001	43.936	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	351	LEU	0	-0.003	-0.005	45.046	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	352	GLU	-1	-0.848	-0.918	46.536	-0.021	-0.021	0.000	0.000	0.000	0.000
247	A	353	SER	0	-0.007	-0.001	41.065	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	354	MET	0	-0.035	-0.004	41.763	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	355	LYS	1	0.815	0.882	43.323	0.029	0.029	0.000	0.000	0.000	0.000
250	A	356	ASP	-1	-0.776	-0.875	36.977	-0.053	-0.053	0.000	0.000	0.000	0.000
251	A	357	ASN	0	-0.001	0.007	34.614	0.001	0.001	0.000	0.000	0.000	0.000
252	A	358	SER	0	-0.008	0.014	33.492	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	359	PHE	0	0.047	0.025	35.187	0.000	0.000	0.000	0.000	0.000	0.000
254	A	360	SER	0	-0.032	-0.034	37.881	0.000	0.000	0.000	0.000	0.000	0.000
255	A	361	HIS	0	-0.061	-0.043	35.759	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	362	LEU	0	0.003	0.008	34.775	0.000	0.000	0.000	0.000	0.000	0.000
257	A	363	VAL	0	0.004	-0.011	37.287	0.002	0.002	0.000	0.000	0.000	0.000
258	A	364	GLU	-1	-0.840	-0.910	39.933	-0.051	-0.051	0.000	0.000	0.000	0.000
259	A	365	VAL	0	-0.037	-0.010	36.362	0.001	0.001	0.000	0.000	0.000	0.000
260	A	366	ILE	0	0.028	0.011	39.345	0.002	0.002	0.000	0.000	0.000	0.000
261	A	367	LEU	0	-0.054	-0.031	41.459	0.002	0.002	0.000	0.000	0.000	0.000
262	A	368	GLU	-1	-0.890	-0.932	41.126	-0.049	-0.049	0.000	0.000	0.000	0.000
263	A	369	VAL	0	-0.056	-0.031	39.646	0.001	0.001	0.000	0.000	0.000	0.000
264	A	370	ALA	0	-0.011	0.024	42.994	0.002	0.002	0.000	0.000	0.000	0.000
265	A	371	PRO	0	0.051	0.027	44.900	0.000	0.000	0.000	0.000	0.000	0.000
266	A	372	GLU	-1	-0.896	-0.947	48.067	-0.022	-0.022	0.000	0.000	0.000	0.000
267	A	373	SER	0	-0.015	-0.012	51.352	0.000	0.000	0.000	0.000	0.000	0.000
268	A	374	LEU	0	0.036	0.024	45.157	0.000	0.000	0.000	0.000	0.000	0.000
269	A	375	TYR	0	-0.001	-0.037	48.477	0.000	0.000	0.000	0.000	0.000	0.000
270	A	376	ASN	0	0.040	0.007	49.835	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	377	GLU	-1	-0.774	-0.846	51.013	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	378	MET	0	0.014	0.008	44.431	0.000	0.000	0.000	0.000	0.000	0.000
273	A	379	PHE	0	-0.004	-0.007	50.109	0.000	0.000	0.000	0.000	0.000	0.000
274	A	380	ASN	0	-0.049	-0.047	52.749	0.001	0.001	0.000	0.000	0.000	0.000
275	A	381	LYS	1	0.817	0.899	52.064	0.015	0.015	0.000	0.000	0.000	0.000
276	A	382	VAL	0	-0.016	-0.002	47.657	0.000	0.000	0.000	0.000	0.000	0.000
277	A	383	PHE	0	0.010	-0.008	46.170	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	384	LYS	1	0.925	0.989	52.118	0.018	0.018	0.000	0.000	0.000	0.000
279	A	385	ASN	0	-0.088	-0.059	55.909	0.001	0.001	0.000	0.000	0.000	0.000
280	A	386	SER	0	0.022	0.019	52.799	0.000	0.000	0.000	0.000	0.000	0.000
281	A	387	LEU	0	0.003	0.007	52.900	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	388	PHE	0	0.018	0.001	53.140	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	389	GLU	-1	-0.840	-0.909	51.778	-0.028	-0.028	0.000	0.000	0.000	0.000
284	A	390	LEU	0	0.023	0.004	47.758	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	391	SER	0	-0.026	-0.034	48.870	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	392	VAL	0	-0.038	-0.019	50.483	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	393	ASP	-1	-0.806	-0.894	44.894	-0.042	-0.042	0.000	0.000	0.000	0.000
288	A	394	ARG	1	0.912	0.951	39.224	0.055	0.055	0.000	0.000	0.000	0.000
289	A	395	CYS	0	-0.054	-0.017	39.666	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	396	ALA	0	0.077	0.024	42.668	0.000	0.000	0.000	0.000	0.000	0.000
291	A	397	ASN	0	-0.060	-0.024	45.127	0.001	0.001	0.000	0.000	0.000	0.000
292	A	398	PHE	0	-0.048	-0.027	42.578	0.000	0.000	0.000	0.000	0.000	0.000
293	A	399	VAL	0	0.055	0.033	42.695	0.000	0.000	0.000	0.000	0.000	0.000
294	A	400	ILE	0	-0.006	0.011	45.017	0.002	0.002	0.000	0.000	0.000	0.000
295	A	401	GLN	0	-0.056	-0.022	46.187	0.000	0.000	0.000	0.000	0.000	0.000
296	A	402	ALA	0	0.010	0.028	44.243	0.001	0.001	0.000	0.000	0.000	0.000
297	A	403	LEU	0	0.016	0.011	46.369	0.001	0.001	0.000	0.000	0.000	0.000
298	A	404	ILE	0	-0.006	0.000	49.082	0.001	0.001	0.000	0.000	0.000	0.000
299	A	405	SER	0	-0.040	-0.038	48.263	0.001	0.001	0.000	0.000	0.000	0.000
300	A	406	HIS	0	-0.031	0.004	45.796	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	407	ALA	0	0.032	0.034	50.223	0.001	0.001	0.000	0.000	0.000	0.000
302	A	408	ARG	1	0.821	0.909	48.882	0.027	0.027	0.000	0.000	0.000	0.000
303	A	409	ASP	-1	-0.805	-0.893	55.489	-0.020	-0.020	0.000	0.000	0.000	0.000
304	A	410	GLN	0	-0.022	-0.038	59.244	0.000	0.000	0.000	0.000	0.000	0.000
305	A	411	GLU	-1	-0.930	-0.955	61.602	-0.017	-0.017	0.000	0.000	0.000	0.000
306	A	412	GLN	0	0.022	-0.002	55.418	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	413	MET	0	-0.026	-0.003	58.875	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	414	GLY	0	-0.001	0.001	59.795	0.000	0.000	0.000	0.000	0.000	0.000
309	A	415	ILE	0	0.023	0.015	58.557	0.000	0.000	0.000	0.000	0.000	0.000
310	A	416	MET	0	-0.025	-0.005	55.070	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	417	TRP	0	-0.002	-0.017	58.376	0.000	0.000	0.000	0.000	0.000	0.000
312	A	418	GLU	-1	-0.933	-0.973	61.190	-0.019	-0.019	0.000	0.000	0.000	0.000
313	A	419	GLU	-1	-0.815	-0.897	57.392	-0.023	-0.023	0.000	0.000	0.000	0.000
314	A	420	LEU	0	-0.037	-0.024	54.687	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	421	ALA	0	0.001	0.012	58.802	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	422	PRO	0	-0.049	-0.028	61.463	0.000	0.000	0.000	0.000	0.000	0.000
317	A	423	ARG	1	0.848	0.927	58.843	0.025	0.025	0.000	0.000	0.000	0.000
318	A	424	PHE	0	0.044	0.016	58.075	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	425	LYS	1	0.837	0.906	58.308	0.027	0.027	0.000	0.000	0.000	0.000
320	A	426	ASP	-1	-0.801	-0.890	57.755	-0.028	-0.028	0.000	0.000	0.000	0.000
321	A	427	LEU	0	-0.003	-0.006	53.208	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	428	LEU	0	-0.043	-0.026	53.797	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	429	GLU	-1	-0.837	-0.900	54.677	-0.031	-0.031	0.000	0.000	0.000	0.000
324	A	430	GLN	0	-0.036	-0.015	52.218	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	431	GLY	0	-0.011	0.002	49.965	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	432	LYS	1	0.881	0.954	47.786	0.038	0.038	0.000	0.000	0.000	0.000
327	A	433	SER	0	0.033	0.009	50.649	0.001	0.001	0.000	0.000	0.000	0.000
328	A	434	GLY	0	0.023	0.006	48.723	0.001	0.001	0.000	0.000	0.000	0.000
329	A	435	VAL	0	0.040	0.026	49.800	0.001	0.001	0.000	0.000	0.000	0.000
330	A	436	VAL	0	-0.012	0.000	51.591	0.001	0.001	0.000	0.000	0.000	0.000
331	A	437	ALA	0	-0.013	-0.018	51.431	0.001	0.001	0.000	0.000	0.000	0.000
332	A	438	SER	0	0.027	0.009	49.774	0.000	0.000	0.000	0.000	0.000	0.000
333	A	439	LEU	0	-0.004	0.000	52.234	0.001	0.001	0.000	0.000	0.000	0.000
334	A	440	ILE	0	0.019	-0.001	55.581	0.001	0.001	0.000	0.000	0.000	0.000
335	A	441	ALA	0	0.009	0.020	53.358	0.001	0.001	0.000	0.000	0.000	0.000
336	A	442	VAL	0	0.004	-0.004	53.913	0.001	0.001	0.000	0.000	0.000	0.000
337	A	443	SER	0	-0.025	-0.017	55.706	0.001	0.001	0.000	0.000	0.000	0.000
338	A	444	GLN	0	-0.033	-0.028	57.840	0.000	0.000	0.000	0.000	0.000	0.000
339	A	445	ARG	1	0.781	0.888	52.354	0.030	0.030	0.000	0.000	0.000	0.000
340	A	446	LEU	0	-0.038	-0.024	56.599	0.001	0.001	0.000	0.000	0.000	0.000
341	A	447	GLN	0	-0.043	-0.007	59.461	0.002	0.002	0.000	0.000	0.000	0.000
342	A	448	SER	0	0.064	0.033	62.259	0.001	0.001	0.000	0.000	0.000	0.000
343	A	449	HIS	0	-0.022	-0.026	62.498	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	450	GLU	-1	-0.762	-0.872	63.057	-0.023	-0.023	0.000	0.000	0.000	0.000
345	A	451	ASN	0	0.028	0.015	64.114	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	452	LYS	1	0.881	0.954	65.609	0.020	0.020	0.000	0.000	0.000	0.000
347	A	453	CYS	0	-0.031	-0.006	60.857	0.000	0.000	0.000	0.000	0.000	0.000
348	A	454	CYS	0	0.001	0.002	62.694	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	455	GLU	-1	-0.774	-0.879	64.019	-0.024	-0.024	0.000	0.000	0.000	0.000
350	A	456	ALA	0	-0.010	0.010	63.251	0.000	0.000	0.000	0.000	0.000	0.000
351	A	457	LEU	0	-0.017	-0.008	59.030	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	458	VAL	0	-0.018	-0.016	62.338	0.000	0.000	0.000	0.000	0.000	0.000
353	A	459	GLY	0	0.012	0.012	65.266	0.000	0.000	0.000	0.000	0.000	0.000
354	A	460	ALA	0	-0.035	-0.006	61.321	0.000	0.000	0.000	0.000	0.000	0.000
355	A	461	VAL	0	-0.037	-0.021	60.394	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	462	CYS	0	-0.113	-0.048	63.084	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	463	SER	0	0.051	0.036	66.810	0.000	0.000	0.000	0.000	0.000	0.000
358	A	464	THR	0	-0.056	-0.047	68.768	0.001	0.001	0.000	0.000	0.000	0.000
359	A	465	ASN	0	0.030	-0.001	71.481	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	466	GLU	-1	-0.813	-0.890	73.324	-0.022	-0.022	0.000	0.000	0.000	0.000
361	A	467	SER	0	-0.017	-0.008	68.607	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	468	ARG	1	0.897	0.908	68.574	0.022	0.022	0.000	0.000	0.000	0.000
363	A	469	ILE	0	-0.016	0.000	68.627	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	470	SER	0	-0.023	0.000	66.037	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	471	ILE	0	0.035	0.018	62.867	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	472	LEU	0	-0.005	-0.002	60.940	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	473	PRO	0	0.015	-0.006	60.874	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	474	ARG	1	0.899	0.965	60.109	0.028	0.028	0.000	0.000	0.000	0.000
369	A	475	LEU	0	-0.002	0.008	57.876	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	476	LEU	0	0.006	-0.013	56.328	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	477	PHE	0	-0.010	0.000	55.091	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	478	LEU	0	0.028	0.020	53.227	0.000	0.000	0.000	0.000	0.000	0.000
373	A	479	ASP	-1	-0.881	-0.952	51.283	-0.045	-0.045	0.000	0.000	0.000	0.000
374	A	480	TYR	0	0.032	0.009	51.294	0.001	0.001	0.000	0.000	0.000	0.000
375	A	481	TYR	0	-0.046	-0.020	56.093	0.001	0.001	0.000	0.000	0.000	0.000
376	A	482	PHE	0	0.059	-0.003	56.336	0.001	0.001	0.000	0.000	0.000	0.000
377	A	483	GLY	0	0.023	0.028	55.580	0.001	0.001	0.000	0.000	0.000	0.000
378	A	484	CYS	0	-0.144	-0.043	56.524	0.000	0.000	0.000	0.000	0.000	0.000
379	A	485	ARG	1	0.934	0.959	59.529	0.030	0.030	0.000	0.000	0.000	0.000
380	A	486	ASP	-1	-0.788	-0.879	61.937	-0.026	-0.026	0.000	0.000	0.000	0.000
381	A	487	LYS	1	0.910	0.952	59.528	0.032	0.032	0.000	0.000	0.000	0.000
382	A	488	SER	0	-0.092	-0.057	64.915	0.000	0.000	0.000	0.000	0.000	0.000
383	A	489	THR	0	-0.022	-0.032	67.322	0.000	0.000	0.000	0.000	0.000	0.000
384	A	490	TRP	0	-0.033	0.001	59.199	0.000	0.000	0.000	0.000	0.000	0.000
385	A	491	GLU	-1	-0.862	-0.921	64.313	-0.028	-0.028	0.000	0.000	0.000	0.000
386	A	492	TRP	0	0.015	-0.011	60.556	0.000	0.000	0.000	0.000	0.000	0.000
387	A	493	ALA	0	0.005	0.012	56.866	0.000	0.000	0.000	0.000	0.000	0.000
388	A	494	PRO	0	-0.003	-0.014	57.698	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	495	GLY	0	0.026	0.024	56.407	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	496	ALA	0	-0.040	0.003	53.365	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	497	LYS	1	0.811	0.879	48.171	0.052	0.052	0.000	0.000	0.000	0.000
392	A	498	MET	0	-0.046	-0.012	51.549	0.001	0.001	0.000	0.000	0.000	0.000
393	A	499	HIS	0	0.035	0.025	49.757	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	500	VAL	0	0.043	0.016	46.174	0.001	0.001	0.000	0.000	0.000	0.000
395	A	501	MET	0	0.021	0.015	47.324	0.001	0.001	0.000	0.000	0.000	0.000
396	A	502	GLY	0	0.037	0.026	50.412	0.002	0.002	0.000	0.000	0.000	0.000
397	A	503	CYS	0	-0.032	-0.024	52.262	0.002	0.002	0.000	0.000	0.000	0.000
398	A	504	LEU	0	-0.010	-0.004	47.735	0.001	0.001	0.000	0.000	0.000	0.000
399	A	505	ILE	0	0.012	0.005	52.429	0.001	0.001	0.000	0.000	0.000	0.000
400	A	506	LEU	0	-0.015	-0.004	55.169	0.001	0.001	0.000	0.000	0.000	0.000
401	A	507	GLN	0	-0.024	-0.026	51.396	0.000	0.000	0.000	0.000	0.000	0.000
402	A	508	GLY	0	0.016	0.016	55.714	0.001	0.001	0.000	0.000	0.000	0.000
403	A	509	ILE	0	-0.002	-0.002	56.690	0.001	0.001	0.000	0.000	0.000	0.000
404	A	510	PHE	0	-0.038	-0.038	59.789	0.001	0.001	0.000	0.000	0.000	0.000
405	A	511	LYS	1	0.877	0.946	54.721	0.034	0.034	0.000	0.000	0.000	0.000
406	A	512	PHE	0	-0.046	-0.012	60.080	0.001	0.001	0.000	0.000	0.000	0.000
407	A	513	SER	0	0.039	0.033	63.203	0.000	0.000	0.000	0.000	0.000	0.000
408	A	514	SER	0	0.001	-0.032	66.721	0.000	0.000	0.000	0.000	0.000	0.000
409	A	515	ASP	-1	-0.938	-0.952	68.726	-0.021	-0.021	0.000	0.000	0.000	0.000
410	A	516	HIS	0	-0.064	-0.036	65.576	0.000	0.000	0.000	0.000	0.000	0.000
411	A	517	ILE	0	-0.016	-0.011	63.944	0.000	0.000	0.000	0.000	0.000	0.000
412	A	518	GLN	0	0.013	0.001	67.222	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	519	PRO	0	0.005	0.002	68.038	0.000	0.000	0.000	0.000	0.000	0.000
414	A	520	TYR	0	0.011	-0.005	62.326	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	521	ILE	0	0.035	0.023	66.185	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	522	THR	0	-0.031	-0.012	67.924	0.000	0.000	0.000	0.000	0.000	0.000
417	A	523	SER	0	-0.029	-0.013	66.668	0.000	0.000	0.000	0.000	0.000	0.000
418	A	524	LEU	0	0.050	0.021	62.714	0.000	0.000	0.000	0.000	0.000	0.000
419	A	525	THR	0	-0.065	-0.040	66.034	0.000	0.000	0.000	0.000	0.000	0.000
420	A	526	SER	0	-0.057	-0.047	68.962	0.001	0.001	0.000	0.000	0.000	0.000
421	A	527	MET	0	-0.036	0.028	62.256	0.000	0.000	0.000	0.000	0.000	0.000
422	A	528	LYS	1	0.877	0.948	67.342	0.030	0.030	0.000	0.000	0.000	0.000
423	A	529	ALA	0	0.057	0.011	67.120	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	530	GLU	-1	-0.810	-0.886	65.457	-0.032	-0.032	0.000	0.000	0.000	0.000
425	A	531	TYR	0	-0.001	-0.033	63.180	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	532	ILE	0	-0.012	0.005	62.141	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	533	THR	0	0.007	-0.011	61.825	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	534	GLU	-1	-0.871	-0.939	59.107	-0.042	-0.042	0.000	0.000	0.000	0.000
429	A	535	THR	0	-0.047	-0.046	57.738	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	536	ALA	0	-0.035	-0.021	56.971	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	537	LYS	1	0.811	0.915	56.035	0.039	0.039	0.000	0.000	0.000	0.000
432	A	538	ASP	-1	-0.687	-0.791	52.597	-0.051	-0.051	0.000	0.000	0.000	0.000
433	A	539	SER	0	0.004	-0.013	48.397	0.001	0.001	0.000	0.000	0.000	0.000
434	A	540	SER	0	-0.080	-0.037	49.375	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	541	GLY	0	0.078	0.014	51.655	0.001	0.001	0.000	0.000	0.000	0.000
436	A	542	ALA	0	-0.019	-0.008	53.898	0.002	0.002	0.000	0.000	0.000	0.000
437	A	543	ARG	1	0.925	0.962	48.363	0.050	0.050	0.000	0.000	0.000	0.000
438	A	544	VAL	0	0.012	0.019	54.602	0.001	0.001	0.000	0.000	0.000	0.000
439	A	545	ILE	0	0.019	0.009	57.429	0.002	0.002	0.000	0.000	0.000	0.000
440	A	546	GLU	-1	-0.822	-0.922	54.967	-0.041	-0.041	0.000	0.000	0.000	0.000
441	A	547	ALA	0	0.008	0.010	57.072	0.001	0.001	0.000	0.000	0.000	0.000
442	A	548	PHE	0	0.023	0.011	58.925	0.002	0.002	0.000	0.000	0.000	0.000
443	A	549	LEU	0	-0.029	-0.011	61.449	0.001	0.001	0.000	0.000	0.000	0.000
444	A	550	ALA	0	-0.026	-0.006	60.138	0.001	0.001	0.000	0.000	0.000	0.000
445	A	551	SER	0	0.000	0.008	62.121	0.001	0.001	0.000	0.000	0.000	0.000
446	A	552	ASP	-1	-0.816	-0.890	63.955	-0.025	-0.025	0.000	0.000	0.000	0.000
447	A	553	ALA	0	0.028	0.015	67.029	0.001	0.001	0.000	0.000	0.000	0.000
448	A	554	ALA	0	0.021	0.008	69.013	0.000	0.000	0.000	0.000	0.000	0.000
449	A	555	THR	0	0.078	0.020	70.957	0.000	0.000	0.000	0.000	0.000	0.000
450	A	556	LYS	1	0.922	0.959	72.050	0.020	0.020	0.000	0.000	0.000	0.000
451	A	557	GLN	0	0.037	0.018	70.675	0.000	0.000	0.000	0.000	0.000	0.000
452	A	558	LYS	1	0.877	0.929	65.745	0.027	0.027	0.000	0.000	0.000	0.000
453	A	559	ARG	1	0.972	0.985	68.774	0.023	0.023	0.000	0.000	0.000	0.000
454	A	560	ARG	1	0.866	0.945	71.148	0.024	0.024	0.000	0.000	0.000	0.000
455	A	561	LEU	0	0.013	0.006	64.061	0.000	0.000	0.000	0.000	0.000	0.000
456	A	562	ILE	0	0.046	0.013	65.811	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	563	ILE	0	-0.031	-0.018	67.667	0.000	0.000	0.000	0.000	0.000	0.000
458	A	564	LYS	1	0.763	0.869	68.697	0.028	0.028	0.000	0.000	0.000	0.000
459	A	565	LEU	0	0.008	0.013	62.906	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	566	ARG	1	0.926	0.955	65.983	0.027	0.027	0.000	0.000	0.000	0.000
461	A	567	GLY	0	-0.033	-0.011	67.890	0.000	0.000	0.000	0.000	0.000	0.000
462	A	568	HIS	0	-0.015	-0.002	62.830	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	569	PHE	0	-0.013	-0.017	62.049	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	570	GLY	0	0.060	0.033	61.145	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	571	GLU	-1	-0.792	-0.892	58.367	-0.042	-0.042	0.000	0.000	0.000	0.000
466	A	572	LEU	0	-0.011	-0.004	57.467	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	573	SER	0	-0.054	-0.040	56.409	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	574	LEU	0	0.038	0.017	54.917	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	575	HIS	0	-0.041	-0.015	52.476	-0.003	-0.003	0.000	0.000	0.000	0.000
470	A	576	THR	0	0.028	0.007	47.088	0.000	0.000	0.000	0.000	0.000	0.000
471	A	577	SER	0	0.010	0.008	50.326	0.000	0.000	0.000	0.000	0.000	0.000
472	A	578	GLY	0	0.061	0.026	51.649	0.001	0.001	0.000	0.000	0.000	0.000
473	A	579	SER	0	-0.015	0.002	52.865	0.002	0.002	0.000	0.000	0.000	0.000
474	A	580	PHE	0	-0.010	0.004	49.512	0.001	0.001	0.000	0.000	0.000	0.000
475	A	581	THR	0	0.018	0.007	55.323	0.001	0.001	0.000	0.000	0.000	0.000
476	A	582	VAL	0	0.014	0.019	58.119	0.002	0.002	0.000	0.000	0.000	0.000
477	A	583	GLU	-1	-0.819	-0.902	55.409	-0.040	-0.040	0.000	0.000	0.000	0.000
478	A	584	LYS	1	0.840	0.920	54.159	0.043	0.043	0.000	0.000	0.000	0.000
479	A	585	CYS	0	-0.049	-0.022	60.826	0.001	0.001	0.000	0.000	0.000	0.000
480	A	586	PHE	0	0.013	0.010	63.183	0.001	0.001	0.000	0.000	0.000	0.000
481	A	587	ASP	-1	-0.800	-0.898	61.289	-0.032	-0.032	0.000	0.000	0.000	0.000
482	A	588	ALA	0	-0.035	0.000	64.692	0.001	0.001	0.000	0.000	0.000	0.000
483	A	589	CYS	0	-0.126	-0.050	66.838	0.001	0.001	0.000	0.000	0.000	0.000
484	A	590	ASN	0	0.021	0.002	69.509	0.000	0.000	0.000	0.000	0.000	0.000
485	A	591	LEU	0	0.080	0.045	71.924	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	592	THR	0	-0.027	-0.019	73.115	0.000	0.000	0.000	0.000	0.000	0.000
487	A	593	LEU	0	-0.008	-0.020	70.277	0.000	0.000	0.000	0.000	0.000	0.000
488	A	594	ARG	1	0.867	0.954	67.655	0.027	0.027	0.000	0.000	0.000	0.000
489	A	595	GLU	-1	-0.764	-0.859	68.764	-0.026	-0.026	0.000	0.000	0.000	0.000
490	A	596	ALA	0	-0.058	-0.022	70.486	0.000	0.000	0.000	0.000	0.000	0.000
491	A	597	ILE	0	0.028	0.011	64.389	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	598	ALA	0	0.001	-0.004	65.851	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	599	SER	0	-0.003	-0.012	66.665	0.000	0.000	0.000	0.000	0.000	0.000
494	A	600	GLU	-1	-0.798	-0.892	65.498	-0.032	-0.032	0.000	0.000	0.000	0.000
495	A	601	LEU	0	-0.038	-0.033	60.614	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	602	LEU	0	-0.039	-0.016	62.947	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	603	ASP	-1	-0.888	-0.933	64.957	-0.032	-0.032	0.000	0.000	0.000	0.000
498	A	604	VAL	0	-0.066	-0.023	60.297	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	605	LYS	1	0.854	0.921	59.883	0.035	0.035	0.000	0.000	0.000	0.000
500	A	606	VAL	0	0.000	-0.006	58.386	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	607	ASP	-1	-0.782	-0.897	56.349	-0.047	-0.047	0.000	0.000	0.000	0.000
502	A	608	LEU	0	0.011	0.014	55.098	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	609	SER	0	-0.075	-0.043	54.685	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	610	LYS	1	0.847	0.925	51.883	0.046	0.046	0.000	0.000	0.000	0.000
505	A	611	THR	0	-0.074	-0.024	50.292	-0.003	-0.003	0.000	0.000	0.000	0.000
506	A	612	LYS	1	0.915	0.929	45.049	0.061	0.061	0.000	0.000	0.000	0.000
507	A	613	GLN	0	0.032	0.011	48.713	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	614	GLY	0	0.059	0.032	51.444	0.002	0.002	0.000	0.000	0.000	0.000
509	A	615	PRO	0	0.019	0.007	51.720	0.002	0.002	0.000	0.000	0.000	0.000
510	A	616	TYR	0	-0.118	-0.077	52.733	0.002	0.002	0.000	0.000	0.000	0.000
511	A	617	LEU	0	0.034	0.022	54.620	0.002	0.002	0.000	0.000	0.000	0.000
512	A	618	LEU	0	-0.008	-0.015	57.204	0.002	0.002	0.000	0.000	0.000	0.000
513	A	619	ARG	1	0.929	0.971	52.743	0.045	0.045	0.000	0.000	0.000	0.000
514	A	620	LYS	1	0.798	0.915	57.770	0.037	0.037	0.000	0.000	0.000	0.000
515	A	621	LEU	0	-0.028	-0.024	59.992	0.001	0.001	0.000	0.000	0.000	0.000
516	A	622	ASP	-1	-0.881	-0.940	62.348	-0.030	-0.030	0.000	0.000	0.000	0.000
517	A	623	ILE	0	0.019	0.009	62.420	0.001	0.001	0.000	0.000	0.000	0.000
518	A	624	ASP	-1	-0.794	-0.886	62.188	-0.035	-0.035	0.000	0.000	0.000	0.000
519	A	625	GLY	0	0.024	0.032	65.237	0.001	0.001	0.000	0.000	0.000	0.000
520	A	626	TYR	0	-0.086	-0.059	67.608	0.001	0.001	0.000	0.000	0.000	0.000
521	A	627	ALA	0	0.021	0.007	67.913	0.001	0.001	0.000	0.000	0.000	0.000
522	A	628	SER	0	-0.074	-0.039	68.746	0.001	0.001	0.000	0.000	0.000	0.000
523	A	629	ARG	1	0.847	0.907	71.132	0.025	0.025	0.000	0.000	0.000	0.000
524	A	630	PRO	0	0.106	0.061	72.834	0.000	0.000	0.000	0.000	0.000	0.000
525	A	631	ASP	-1	-0.891	-0.949	73.845	-0.023	-0.023	0.000	0.000	0.000	0.000
526	A	632	GLN	0	-0.004	-0.006	73.516	0.000	0.000	0.000	0.000	0.000	0.000
527	A	633	TRP	0	-0.048	-0.013	66.665	0.001	0.001	0.000	0.000	0.000	0.000
528	A	634	LYS	1	0.892	0.922	71.614	0.024	0.024	0.000	0.000	0.000	0.000
529	A	635	SER	0	-0.018	0.000	73.949	0.000	0.000	0.000	0.000	0.000	0.000
530	A	636	ARG	1	0.945	0.965	67.690	0.027	0.027	0.000	0.000	0.000	0.000
531	A	637	GLN	0	0.012	0.016	66.397	0.000	0.000	0.000	0.000	0.000	0.000
532	A	638	GLU	-1	-0.897	-0.970	71.029	-0.023	-0.023	0.000	0.000	0.000	0.000
533	A	639	ALA	0	-0.064	-0.010	72.867	0.000	0.000	0.000	0.000	0.000	0.000
534	A	640	LYS	1	0.845	0.922	65.650	0.029	0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:88:ILE)