FMO DATABASE

FMODB ID: 893YY

Calculation Name: 4U1C-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U1C

Chain ID: C

ChEMBL ID:

UniProt ID: P38249

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	544
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10904870.598125
FMO2-HF: Nuclear repulsion	10686039.379022
FMO2-HF: Total energy	-218831.219103
FMO2-MP2: Total energy	-219476.745184

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(C:251:GLN)

Summations of interaction energy for fragment #1(C:251:GLN)

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.
-3.505	2.495	0.32	-2.051	-4.268	0

Interaction energy analysis for fragmet #1(C:251:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.004

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	C	253	ASP	-1	-0.934	-0.953	3.389	-5.479	-3.328	0.012	-0.933	-1.229	0.002
4	C	254	PHE	0	-0.031	-0.016	3.118	2.170	2.991	0.032	-0.222	-0.632	0.000
5	C	255	PHE	0	0.032	0.013	2.790	0.611	2.132	0.261	-0.534	-1.247	-0.002
6	C	256	THR	0	0.050	0.026	6.078	1.701	1.701	0.000	0.000	0.000	0.000
7	C	257	ARG	1	0.786	0.895	7.716	2.559	2.559	0.000	0.000	0.000	0.000
8	C	258	LEU	0	0.007	0.005	8.656	0.540	0.540	0.000	0.000	0.000	0.000
9	C	259	GLN	0	0.022	0.002	9.980	0.398	0.398	0.000	0.000	0.000	0.000
10	C	260	THR	0	-0.022	-0.030	11.964	0.376	0.376	0.000	0.000	0.000	0.000
11	C	261	ILE	0	-0.035	-0.014	12.224	0.271	0.271	0.000	0.000	0.000	0.000
12	C	262	ILE	0	0.029	0.027	12.934	0.221	0.221	0.000	0.000	0.000	0.000
13	C	263	ASP	-1	-0.817	-0.903	15.990	-1.073	-1.073	0.000	0.000	0.000	0.000
14	C	264	SER	0	-0.201	-0.105	17.680	0.138	0.138	0.000	0.000	0.000	0.000
15	C	265	ARG	1	0.838	0.892	18.861	0.553	0.553	0.000	0.000	0.000	0.000
16	C	266	GLY	0	0.003	0.023	20.623	0.072	0.072	0.000	0.000	0.000	0.000
17	C	267	LYS	1	0.855	0.916	20.554	0.853	0.853	0.000	0.000	0.000	0.000
18	C	268	LYS	1	0.961	0.980	24.982	0.325	0.325	0.000	0.000	0.000	0.000
19	C	269	THR	0	-0.056	-0.033	27.629	0.030	0.030	0.000	0.000	0.000	0.000
20	C	270	VAL	0	0.069	0.041	22.354	-0.033	-0.033	0.000	0.000	0.000	0.000
21	C	271	ASN	0	-0.040	-0.026	24.414	0.060	0.060	0.000	0.000	0.000	0.000
22	C	272	GLN	0	0.068	0.017	23.250	-0.040	-0.040	0.000	0.000	0.000	0.000
23	C	273	GLN	0	0.025	0.031	22.499	-0.024	-0.024	0.000	0.000	0.000	0.000
24	C	274	SER	0	0.020	0.004	20.995	0.013	0.013	0.000	0.000	0.000	0.000
25	C	275	LEU	0	0.001	0.029	18.060	-0.031	-0.031	0.000	0.000	0.000	0.000
26	C	276	ILE	0	0.012	0.004	17.572	-0.046	-0.046	0.000	0.000	0.000	0.000
27	C	277	SER	0	0.009	-0.001	17.916	0.014	0.014	0.000	0.000	0.000	0.000
28	C	278	THR	0	-0.045	-0.030	13.510	0.003	0.003	0.000	0.000	0.000	0.000
29	C	279	LEU	0	0.022	0.012	13.383	-0.085	-0.085	0.000	0.000	0.000	0.000
30	C	280	GLU	-1	-0.838	-0.917	13.479	-0.175	-0.175	0.000	0.000	0.000	0.000
31	C	281	GLU	-1	-0.886	-0.935	12.173	-0.877	-0.877	0.000	0.000	0.000	0.000
32	C	282	LEU	0	0.044	0.013	8.122	0.006	0.006	0.000	0.000	0.000	0.000
33	C	283	LEU	0	-0.014	-0.009	9.598	0.092	0.092	0.000	0.000	0.000	0.000
34	C	284	THR	0	-0.111	-0.048	12.016	0.217	0.217	0.000	0.000	0.000	0.000
35	C	285	VAL	0	-0.053	-0.031	6.437	0.081	0.081	0.000	0.000	0.000	0.000
36	C	286	ALA	0	-0.027	0.012	7.028	0.203	0.203	0.000	0.000	0.000	0.000
37	C	287	GLU	-1	-0.906	-0.952	6.220	3.854	3.854	0.000	0.000	0.000	0.000
38	C	288	LYS	1	0.776	0.864	3.885	-7.845	-7.253	0.006	-0.162	-0.436	0.001
39	C	289	PRO	0	0.028	0.001	7.820	-0.631	-0.631	0.000	0.000	0.000	0.000
40	C	290	TYR	0	0.052	0.022	7.388	-0.436	-0.436	0.000	0.000	0.000	0.000
41	C	291	GLU	-1	-0.743	-0.849	3.742	2.036	2.525	0.006	-0.144	-0.351	-0.001
42	C	292	PHE	0	-0.002	0.000	7.617	-0.417	-0.417	0.000	0.000	0.000	0.000
43	C	293	ILE	0	-0.016	-0.005	11.215	-0.204	-0.204	0.000	0.000	0.000	0.000
44	C	294	MET	0	0.034	0.022	9.693	-0.123	-0.123	0.000	0.000	0.000	0.000
45	C	295	ALA	0	0.025	0.024	10.519	-0.148	-0.148	0.000	0.000	0.000	0.000
46	C	296	TYR	0	-0.001	-0.020	12.190	0.005	0.005	0.000	0.000	0.000	0.000
47	C	297	LEU	0	-0.027	-0.009	15.083	-0.021	-0.021	0.000	0.000	0.000	0.000
48	C	298	THR	0	0.005	-0.003	13.892	-0.034	-0.034	0.000	0.000	0.000	0.000
49	C	299	LEU	0	0.004	0.007	16.299	-0.010	-0.010	0.000	0.000	0.000	0.000
50	C	300	ILE	0	-0.001	-0.001	17.916	0.015	0.015	0.000	0.000	0.000	0.000
51	C	301	PRO	0	-0.008	-0.004	19.607	0.001	0.001	0.000	0.000	0.000	0.000
52	C	302	SER	0	0.034	0.025	19.267	-0.034	-0.034	0.000	0.000	0.000	0.000
53	C	303	ARG	1	0.779	0.861	21.424	0.153	0.153	0.000	0.000	0.000	0.000
54	C	304	PHE	0	-0.026	-0.016	23.853	0.014	0.014	0.000	0.000	0.000	0.000
55	C	305	ASP	-1	-0.817	-0.893	23.843	-0.310	-0.310	0.000	0.000	0.000	0.000
56	C	306	ALA	0	-0.059	-0.029	24.795	0.009	0.009	0.000	0.000	0.000	0.000
57	C	307	SER	0	-0.009	-0.008	26.824	0.020	0.020	0.000	0.000	0.000	0.000
58	C	308	ALA	0	0.000	0.002	29.438	0.021	0.021	0.000	0.000	0.000	0.000
59	C	309	ASN	0	-0.096	-0.053	31.167	0.005	0.005	0.000	0.000	0.000	0.000
60	C	310	LEU	0	0.001	0.018	32.742	0.006	0.006	0.000	0.000	0.000	0.000
61	C	311	SER	0	-0.023	-0.017	35.767	0.002	0.002	0.000	0.000	0.000	0.000
62	C	312	TYR	0	0.012	-0.013	35.730	0.010	0.010	0.000	0.000	0.000	0.000
63	C	313	GLN	0	0.005	0.011	27.984	0.011	0.011	0.000	0.000	0.000	0.000
64	C	314	PRO	0	0.000	0.013	31.736	0.016	0.016	0.000	0.000	0.000	0.000
65	C	315	ILE	0	0.042	-0.003	32.207	0.001	0.001	0.000	0.000	0.000	0.000
66	C	316	ASP	-1	-0.822	-0.905	30.298	-0.087	-0.087	0.000	0.000	0.000	0.000
67	C	317	GLN	0	0.014	0.008	27.374	-0.006	-0.006	0.000	0.000	0.000	0.000
68	C	318	TRP	0	-0.005	0.017	27.586	0.007	0.007	0.000	0.000	0.000	0.000
69	C	319	LYS	1	0.848	0.901	28.832	-0.005	-0.005	0.000	0.000	0.000	0.000
70	C	320	SER	0	-0.060	-0.040	24.691	0.014	0.014	0.000	0.000	0.000	0.000
71	C	321	SER	0	0.023	-0.011	23.853	0.016	0.016	0.000	0.000	0.000	0.000
72	C	322	PHE	0	-0.026	-0.016	24.400	0.019	0.019	0.000	0.000	0.000	0.000
73	C	323	ASN	0	-0.018	-0.009	23.344	0.033	0.033	0.000	0.000	0.000	0.000
74	C	324	ASP	-1	-0.739	-0.848	20.178	-0.027	-0.027	0.000	0.000	0.000	0.000
75	C	325	ILE	0	0.010	0.014	20.694	0.037	0.037	0.000	0.000	0.000	0.000
76	C	326	SER	0	-0.106	-0.064	22.642	0.048	0.048	0.000	0.000	0.000	0.000
77	C	327	LYS	1	0.964	0.981	19.038	-0.105	-0.105	0.000	0.000	0.000	0.000
78	C	328	LEU	0	0.053	0.038	16.362	0.070	0.070	0.000	0.000	0.000	0.000
79	C	329	LEU	0	0.013	0.001	18.877	0.058	0.058	0.000	0.000	0.000	0.000
80	C	330	SER	0	-0.063	-0.043	20.147	0.049	0.049	0.000	0.000	0.000	0.000
81	C	331	ILE	0	0.024	0.010	14.487	0.055	0.055	0.000	0.000	0.000	0.000
82	C	332	LEU	0	0.014	0.027	17.199	0.105	0.105	0.000	0.000	0.000	0.000
83	C	333	ASP	-1	-0.769	-0.876	19.035	0.395	0.395	0.000	0.000	0.000	0.000
84	C	334	GLN	0	-0.089	-0.043	18.843	-0.022	-0.022	0.000	0.000	0.000	0.000
85	C	335	THR	0	-0.014	-0.016	15.068	0.135	0.135	0.000	0.000	0.000	0.000
86	C	336	ILE	0	-0.048	-0.017	18.070	0.032	0.032	0.000	0.000	0.000	0.000
87	C	337	ASP	-1	-0.772	-0.857	19.975	0.467	0.467	0.000	0.000	0.000	0.000
88	C	338	THR	0	-0.045	-0.033	17.297	0.064	0.064	0.000	0.000	0.000	0.000
89	C	339	TYR	0	-0.048	-0.041	14.002	0.086	0.086	0.000	0.000	0.000	0.000
90	C	340	GLN	0	0.003	0.002	14.422	0.046	0.046	0.000	0.000	0.000	0.000
91	C	341	VAL	0	0.011	0.024	14.194	-0.005	-0.005	0.000	0.000	0.000	0.000
92	C	342	ASN	0	-0.090	-0.046	17.087	-0.071	-0.071	0.000	0.000	0.000	0.000
93	C	343	GLU	-1	-0.810	-0.912	20.869	0.466	0.466	0.000	0.000	0.000	0.000
94	C	344	PHE	0	-0.105	-0.049	22.160	-0.053	-0.053	0.000	0.000	0.000	0.000
95	C	345	ALA	0	-0.021	-0.024	18.500	-0.035	-0.035	0.000	0.000	0.000	0.000
96	C	346	ASP	-1	-0.864	-0.918	18.352	0.419	0.419	0.000	0.000	0.000	0.000
97	C	347	PRO	0	-0.056	-0.013	15.048	-0.025	-0.025	0.000	0.000	0.000	0.000
98	C	348	ILE	0	0.019	0.009	13.044	0.197	0.197	0.000	0.000	0.000	0.000
99	C	349	ASP	-1	-0.895	-0.965	9.639	1.635	1.635	0.000	0.000	0.000	0.000
100	C	350	PHE	0	-0.047	0.007	6.409	-0.212	-0.212	0.000	0.000	0.000	0.000
101	C	351	ILE	0	-0.031	-0.033	3.651	-0.093	0.333	0.003	-0.056	-0.373	0.000
102	C	352	GLU	-1	-0.911	-0.962	6.963	-0.645	-0.645	0.000	0.000	0.000	0.000
103	C	353	ASP	-1	-0.868	-0.935	9.734	-1.568	-1.568	0.000	0.000	0.000	0.000
104	C	354	GLU	-1	-0.950	-0.974	5.516	-5.361	-5.361	0.000	0.000	0.000	0.000
105	C	355	PRO	0	-0.050	-0.018	8.985	0.141	0.141	0.000	0.000	0.000	0.000
106	C	356	LYS	1	0.830	0.920	11.782	1.494	1.494	0.000	0.000	0.000	0.000
107	C	357	GLU	-1	-0.990	-1.006	13.861	-0.579	-0.579	0.000	0.000	0.000	0.000
108	C	358	ASP	-1	-0.858	-0.928	14.841	-0.101	-0.101	0.000	0.000	0.000	0.000
109	C	359	SER	0	-0.142	-0.093	16.790	0.027	0.027	0.000	0.000	0.000	0.000
110	C	360	ASP	-1	-0.844	-0.915	20.216	0.103	0.103	0.000	0.000	0.000	0.000
111	C	361	GLY	0	0.059	0.038	21.185	-0.033	-0.033	0.000	0.000	0.000	0.000
112	C	362	VAL	0	0.038	0.014	22.458	-0.018	-0.018	0.000	0.000	0.000	0.000
113	C	363	LYS	1	0.797	0.861	23.546	-0.062	-0.062	0.000	0.000	0.000	0.000
114	C	364	ARG	1	0.816	0.919	22.380	0.066	0.066	0.000	0.000	0.000	0.000
115	C	365	ILE	0	0.084	0.055	17.053	-0.023	-0.023	0.000	0.000	0.000	0.000
116	C	366	LEU	0	0.035	0.021	18.538	-0.019	-0.019	0.000	0.000	0.000	0.000
117	C	367	GLY	0	-0.005	-0.007	21.594	0.005	0.005	0.000	0.000	0.000	0.000
118	C	368	SER	0	-0.066	-0.041	20.618	0.001	0.001	0.000	0.000	0.000	0.000
119	C	369	ILE	0	0.045	0.023	20.525	-0.018	-0.018	0.000	0.000	0.000	0.000
120	C	370	PHE	0	0.022	0.006	23.485	-0.003	-0.003	0.000	0.000	0.000	0.000
121	C	371	SER	0	0.014	-0.002	25.880	0.002	0.002	0.000	0.000	0.000	0.000
122	C	372	PHE	0	0.024	0.016	20.304	-0.017	-0.017	0.000	0.000	0.000	0.000
123	C	373	VAL	0	0.020	0.012	25.809	-0.003	-0.003	0.000	0.000	0.000	0.000
124	C	374	GLU	-1	-0.809	-0.875	28.628	-0.026	-0.026	0.000	0.000	0.000	0.000
125	C	375	ARG	1	0.807	0.898	27.608	0.136	0.136	0.000	0.000	0.000	0.000
126	C	376	LEU	0	0.022	0.021	27.383	-0.004	-0.004	0.000	0.000	0.000	0.000
127	C	377	ASP	-1	-0.745	-0.862	30.656	0.001	0.001	0.000	0.000	0.000	0.000
128	C	378	ASP	-1	-0.812	-0.901	33.601	-0.053	-0.053	0.000	0.000	0.000	0.000
129	C	379	GLU	-1	-0.745	-0.857	31.334	-0.120	-0.120	0.000	0.000	0.000	0.000
130	C	380	PHE	0	-0.039	-0.010	34.402	0.001	0.001	0.000	0.000	0.000	0.000
131	C	381	MET	0	0.013	0.015	36.150	0.003	0.003	0.000	0.000	0.000	0.000
132	C	382	LYS	1	0.847	0.932	34.446	0.119	0.119	0.000	0.000	0.000	0.000
133	C	383	SER	0	-0.037	-0.022	37.291	0.002	0.002	0.000	0.000	0.000	0.000
134	C	384	LEU	0	-0.016	-0.009	39.292	0.002	0.002	0.000	0.000	0.000	0.000
135	C	385	LEU	0	-0.052	-0.022	42.120	0.002	0.002	0.000	0.000	0.000	0.000
136	C	386	ASN	0	-0.113	-0.070	41.362	-0.007	-0.007	0.000	0.000	0.000	0.000
137	C	387	ILE	0	-0.001	0.010	40.372	-0.003	-0.003	0.000	0.000	0.000	0.000
138	C	388	ASP	-1	-0.838	-0.921	44.706	-0.024	-0.024	0.000	0.000	0.000	0.000
139	C	389	PRO	0	-0.041	-0.017	48.125	0.004	0.004	0.000	0.000	0.000	0.000
140	C	390	HIS	0	-0.015	-0.014	49.752	0.006	0.006	0.000	0.000	0.000	0.000
141	C	391	SER	0	-0.038	-0.014	47.099	0.003	0.003	0.000	0.000	0.000	0.000
142	C	392	SER	0	0.017	-0.016	46.442	0.003	0.003	0.000	0.000	0.000	0.000
143	C	393	ASP	-1	-0.863	-0.925	43.060	-0.018	-0.018	0.000	0.000	0.000	0.000
144	C	394	TYR	0	0.024	0.004	42.817	0.001	0.001	0.000	0.000	0.000	0.000
145	C	395	LEU	0	-0.022	-0.011	44.029	0.005	0.005	0.000	0.000	0.000	0.000
146	C	396	ILE	0	-0.038	-0.019	39.963	0.008	0.008	0.000	0.000	0.000	0.000
147	C	397	ARG	1	0.831	0.899	34.183	0.029	0.029	0.000	0.000	0.000	0.000
148	C	398	LEU	0	0.017	-0.001	39.463	0.004	0.004	0.000	0.000	0.000	0.000
149	C	399	ARG	1	0.886	0.943	39.999	-0.030	-0.030	0.000	0.000	0.000	0.000
150	C	400	ASP	-1	-0.759	-0.848	35.408	0.024	0.024	0.000	0.000	0.000	0.000
151	C	401	GLU	-1	-0.722	-0.791	35.998	0.033	0.033	0.000	0.000	0.000	0.000
152	C	402	GLN	0	-0.025	-0.017	37.240	-0.004	-0.004	0.000	0.000	0.000	0.000
153	C	403	SER	0	-0.071	-0.047	32.878	0.008	0.008	0.000	0.000	0.000	0.000
154	C	404	ILE	0	0.026	-0.003	32.540	0.010	0.010	0.000	0.000	0.000	0.000
155	C	405	TYR	0	-0.048	-0.045	33.178	0.003	0.003	0.000	0.000	0.000	0.000
156	C	406	ASN	0	0.052	0.019	32.634	0.007	0.007	0.000	0.000	0.000	0.000
157	C	407	LEU	0	0.016	0.021	27.283	0.018	0.018	0.000	0.000	0.000	0.000
158	C	408	ILE	0	-0.027	0.004	29.948	0.008	0.008	0.000	0.000	0.000	0.000
159	C	409	LEU	0	0.002	0.013	32.129	0.006	0.006	0.000	0.000	0.000	0.000
160	C	410	ARG	1	0.823	0.907	23.904	-0.269	-0.269	0.000	0.000	0.000	0.000
161	C	411	THR	0	-0.012	-0.021	26.768	0.020	0.020	0.000	0.000	0.000	0.000
162	C	412	GLN	0	-0.049	-0.034	28.483	-0.002	-0.002	0.000	0.000	0.000	0.000
163	C	413	LEU	0	0.010	-0.004	30.528	0.007	0.007	0.000	0.000	0.000	0.000
164	C	414	TYR	0	-0.004	0.013	20.913	0.023	0.023	0.000	0.000	0.000	0.000
165	C	415	PHE	0	-0.021	-0.018	25.799	0.017	0.017	0.000	0.000	0.000	0.000
166	C	416	GLU	-1	-0.835	-0.935	27.961	0.170	0.170	0.000	0.000	0.000	0.000
167	C	417	ALA	0	-0.048	-0.012	26.663	0.007	0.007	0.000	0.000	0.000	0.000
168	C	418	THR	0	0.032	-0.002	22.651	0.003	0.003	0.000	0.000	0.000	0.000
169	C	419	LEU	0	-0.096	-0.039	25.356	0.000	0.000	0.000	0.000	0.000	0.000
170	C	420	LYS	1	0.828	0.909	23.772	-0.411	-0.411	0.000	0.000	0.000	0.000
171	C	421	ASP	-1	-0.868	-0.924	28.961	0.169	0.169	0.000	0.000	0.000	0.000
172	C	422	GLU	-1	-0.849	-0.940	31.561	0.125	0.125	0.000	0.000	0.000	0.000
173	C	423	HIS	0	-0.020	-0.013	33.947	-0.017	-0.017	0.000	0.000	0.000	0.000
174	C	424	ASP	-1	-0.821	-0.895	28.644	0.066	0.066	0.000	0.000	0.000	0.000
175	C	425	LEU	0	0.012	0.015	31.115	-0.013	-0.013	0.000	0.000	0.000	0.000
176	C	426	GLU	-1	-0.817	-0.897	32.271	0.079	0.079	0.000	0.000	0.000	0.000
177	C	427	ARG	1	0.817	0.894	33.215	-0.014	-0.014	0.000	0.000	0.000	0.000
178	C	428	ALA	0	0.008	0.007	29.649	-0.014	-0.014	0.000	0.000	0.000	0.000
179	C	429	LEU	0	0.027	0.008	31.570	-0.009	-0.009	0.000	0.000	0.000	0.000
180	C	430	THR	0	-0.057	-0.025	33.728	-0.011	-0.011	0.000	0.000	0.000	0.000
181	C	431	ARG	1	0.807	0.875	33.405	0.014	0.014	0.000	0.000	0.000	0.000
182	C	432	PRO	0	0.047	0.030	31.550	-0.006	-0.006	0.000	0.000	0.000	0.000
183	C	433	PHE	0	0.024	0.009	34.249	0.002	0.002	0.000	0.000	0.000	0.000
184	C	434	VAL	0	-0.023	-0.011	37.724	-0.002	-0.002	0.000	0.000	0.000	0.000
185	C	435	LYS	1	0.840	0.930	34.617	0.015	0.015	0.000	0.000	0.000	0.000
186	C	436	ARG	1	0.822	0.891	37.086	-0.106	-0.106	0.000	0.000	0.000	0.000
187	C	437	LEU	0	0.043	0.018	38.611	-0.001	-0.001	0.000	0.000	0.000	0.000
188	C	438	ASP	-1	-0.819	-0.880	39.778	0.005	0.005	0.000	0.000	0.000	0.000
189	C	439	HIS	1	0.747	0.831	37.243	-0.025	-0.025	0.000	0.000	0.000	0.000
190	C	440	ILE	0	0.036	0.020	41.504	0.002	0.002	0.000	0.000	0.000	0.000
191	C	441	TYR	0	0.003	-0.003	44.296	-0.002	-0.002	0.000	0.000	0.000	0.000
192	C	442	TYR	0	-0.077	-0.041	43.313	-0.002	-0.002	0.000	0.000	0.000	0.000
193	C	443	LYS	1	0.732	0.837	43.272	-0.042	-0.042	0.000	0.000	0.000	0.000
194	C	444	SER	0	0.053	0.026	49.495	0.001	0.001	0.000	0.000	0.000	0.000
195	C	445	GLU	-1	-0.788	-0.882	49.793	0.061	0.061	0.000	0.000	0.000	0.000
196	C	446	ASN	0	-0.028	-0.015	49.243	0.003	0.003	0.000	0.000	0.000	0.000
197	C	447	LEU	0	0.012	0.006	46.028	0.005	0.005	0.000	0.000	0.000	0.000
198	C	448	ILE	0	0.040	0.027	44.668	0.004	0.004	0.000	0.000	0.000	0.000
199	C	449	LYS	1	0.853	0.917	44.312	-0.094	-0.094	0.000	0.000	0.000	0.000
200	C	450	ILE	0	-0.036	0.002	43.977	0.008	0.008	0.000	0.000	0.000	0.000
201	C	451	MET	0	0.011	0.034	40.573	0.003	0.003	0.000	0.000	0.000	0.000
202	C	452	GLU	-1	-0.707	-0.786	39.868	0.119	0.119	0.000	0.000	0.000	0.000
203	C	453	THR	0	-0.020	-0.019	39.770	0.012	0.012	0.000	0.000	0.000	0.000
204	C	454	ALA	0	-0.017	-0.010	39.066	0.010	0.010	0.000	0.000	0.000	0.000
205	C	455	ALA	0	-0.009	-0.006	35.807	0.009	0.009	0.000	0.000	0.000	0.000
206	C	456	TRP	0	0.015	-0.017	35.090	0.020	0.020	0.000	0.000	0.000	0.000
207	C	457	ASN	0	-0.083	-0.040	36.283	0.007	0.007	0.000	0.000	0.000	0.000
208	C	458	ILE	0	-0.069	-0.021	31.563	0.008	0.008	0.000	0.000	0.000	0.000
209	C	459	ILE	0	-0.015	0.000	31.209	0.012	0.012	0.000	0.000	0.000	0.000
210	C	460	PRO	0	0.014	0.022	27.882	-0.003	-0.003	0.000	0.000	0.000	0.000
211	C	461	ALA	0	-0.011	-0.026	30.611	-0.012	-0.012	0.000	0.000	0.000	0.000
212	C	462	GLN	0	-0.069	-0.042	25.471	0.009	0.009	0.000	0.000	0.000	0.000
213	C	463	PHE	0	0.027	-0.002	30.079	-0.025	-0.025	0.000	0.000	0.000	0.000
214	C	464	LYS	1	0.848	0.922	29.107	-0.274	-0.274	0.000	0.000	0.000	0.000
215	C	465	SER	0	0.045	0.012	33.896	-0.006	-0.006	0.000	0.000	0.000	0.000
216	C	466	LYS	1	0.843	0.920	36.742	-0.126	-0.126	0.000	0.000	0.000	0.000
217	C	467	PHE	0	0.018	0.021	37.799	-0.006	-0.006	0.000	0.000	0.000	0.000
218	C	468	THR	0	-0.063	-0.032	40.184	-0.004	-0.004	0.000	0.000	0.000	0.000
219	C	469	SER	0	0.001	-0.012	39.817	0.005	0.005	0.000	0.000	0.000	0.000
220	C	470	LYS	1	0.870	0.906	36.897	-0.214	-0.214	0.000	0.000	0.000	0.000
221	C	471	ASP	-1	-0.837	-0.893	40.352	0.190	0.190	0.000	0.000	0.000	0.000
222	C	472	GLN	0	0.012	0.009	43.396	-0.010	-0.010	0.000	0.000	0.000	0.000
223	C	473	LEU	0	-0.017	-0.006	41.120	-0.009	-0.009	0.000	0.000	0.000	0.000
224	C	474	ASP	-1	-0.822	-0.908	45.082	0.107	0.107	0.000	0.000	0.000	0.000
225	C	475	SER	0	-0.073	-0.025	48.394	-0.009	-0.009	0.000	0.000	0.000	0.000
226	C	476	ALA	0	0.001	-0.020	50.357	-0.001	-0.001	0.000	0.000	0.000	0.000
227	C	477	ASP	-1	-0.860	-0.928	51.608	0.079	0.079	0.000	0.000	0.000	0.000
228	C	478	TYR	0	-0.062	-0.003	41.879	0.003	0.003	0.000	0.000	0.000	0.000
229	C	479	VAL	0	0.022	-0.007	46.831	0.001	0.001	0.000	0.000	0.000	0.000
230	C	480	ASP	-1	-0.761	-0.870	47.638	0.057	0.057	0.000	0.000	0.000	0.000
231	C	481	ASN	0	-0.020	-0.024	47.528	-0.002	-0.002	0.000	0.000	0.000	0.000
232	C	482	LEU	0	-0.069	-0.013	42.165	0.002	0.002	0.000	0.000	0.000	0.000
233	C	483	ILE	0	-0.027	-0.014	44.678	-0.003	-0.003	0.000	0.000	0.000	0.000
234	C	484	ASP	-1	-0.899	-0.940	46.734	0.054	0.054	0.000	0.000	0.000	0.000
235	C	485	GLY	0	0.085	0.058	45.554	-0.002	-0.002	0.000	0.000	0.000	0.000
236	C	486	LEU	0	-0.034	-0.024	39.923	0.000	0.000	0.000	0.000	0.000	0.000
237	C	487	SER	0	-0.057	-0.027	43.431	-0.006	-0.006	0.000	0.000	0.000	0.000
238	C	488	THR	0	0.026	0.013	46.230	-0.005	-0.005	0.000	0.000	0.000	0.000
239	C	489	ILE	0	-0.025	0.001	40.127	-0.002	-0.002	0.000	0.000	0.000	0.000
240	C	490	LEU	0	-0.034	-0.034	40.003	-0.005	-0.005	0.000	0.000	0.000	0.000
241	C	491	SER	0	-0.081	-0.042	43.246	-0.008	-0.008	0.000	0.000	0.000	0.000
242	C	492	LYS	1	0.880	0.927	40.560	-0.085	-0.085	0.000	0.000	0.000	0.000
243	C	493	GLN	0	0.022	0.032	38.463	-0.010	-0.010	0.000	0.000	0.000	0.000
244	C	494	ASN	0	0.037	0.004	41.769	-0.002	-0.002	0.000	0.000	0.000	0.000
245	C	495	ASN	0	-0.004	0.012	39.453	-0.003	-0.003	0.000	0.000	0.000	0.000
246	C	496	ILE	0	0.125	0.051	42.901	0.002	0.002	0.000	0.000	0.000	0.000
247	C	497	ALA	0	-0.049	-0.008	43.287	0.001	0.001	0.000	0.000	0.000	0.000
248	C	498	VAL	0	0.037	0.014	40.086	0.001	0.001	0.000	0.000	0.000	0.000
249	C	499	GLN	0	0.006	0.006	43.347	-0.001	-0.001	0.000	0.000	0.000	0.000
250	C	500	LYS	1	0.841	0.924	46.448	0.013	0.013	0.000	0.000	0.000	0.000
251	C	501	ARG	1	0.850	0.931	43.311	0.010	0.010	0.000	0.000	0.000	0.000
252	C	502	ALA	0	0.026	0.013	44.891	0.002	0.002	0.000	0.000	0.000	0.000
253	C	503	ILE	0	0.064	0.036	46.478	0.001	0.001	0.000	0.000	0.000	0.000
254	C	504	LEU	0	-0.035	-0.017	49.582	0.001	0.001	0.000	0.000	0.000	0.000
255	C	505	TYR	0	-0.039	-0.062	43.424	-0.002	-0.002	0.000	0.000	0.000	0.000
256	C	506	ASN	0	0.036	0.008	48.958	0.000	0.000	0.000	0.000	0.000	0.000
257	C	507	ILE	0	0.005	0.017	51.099	0.001	0.001	0.000	0.000	0.000	0.000
258	C	508	TYR	0	-0.002	-0.004	51.172	-0.002	-0.002	0.000	0.000	0.000	0.000
259	C	509	TYR	0	-0.038	-0.050	50.017	0.000	0.000	0.000	0.000	0.000	0.000
260	C	510	THR	0	-0.002	-0.014	52.131	0.003	0.003	0.000	0.000	0.000	0.000
261	C	511	ALA	0	-0.020	-0.016	55.301	0.000	0.000	0.000	0.000	0.000	0.000
262	C	512	LEU	0	-0.103	-0.046	52.534	-0.002	-0.002	0.000	0.000	0.000	0.000
263	C	513	ASN	0	-0.061	-0.037	52.255	0.001	0.001	0.000	0.000	0.000	0.000
264	C	514	LYS	1	0.853	0.924	54.060	-0.051	-0.051	0.000	0.000	0.000	0.000
265	C	515	ASP	-1	-0.826	-0.877	58.506	0.032	0.032	0.000	0.000	0.000	0.000
266	C	516	PHE	0	0.004	-0.018	60.633	0.000	0.000	0.000	0.000	0.000	0.000
267	C	517	GLN	0	0.004	0.003	62.154	-0.003	-0.003	0.000	0.000	0.000	0.000
268	C	518	THR	0	0.048	-0.002	57.767	-0.001	-0.001	0.000	0.000	0.000	0.000
269	C	519	ALA	0	-0.007	-0.008	57.774	-0.001	-0.001	0.000	0.000	0.000	0.000
270	C	520	LYS	1	0.786	0.887	58.772	-0.018	-0.018	0.000	0.000	0.000	0.000
271	C	521	ASP	-1	-0.848	-0.929	61.433	0.024	0.024	0.000	0.000	0.000	0.000
272	C	522	MET	0	-0.013	0.004	52.804	-0.001	-0.001	0.000	0.000	0.000	0.000
273	C	523	LEU	0	-0.026	-0.004	56.915	-0.002	-0.002	0.000	0.000	0.000	0.000
274	C	524	LEU	0	-0.042	-0.019	58.461	-0.002	-0.002	0.000	0.000	0.000	0.000
275	C	525	THR	0	-0.018	-0.015	57.691	-0.001	-0.001	0.000	0.000	0.000	0.000
276	C	526	SER	0	-0.032	-0.033	54.607	0.000	0.000	0.000	0.000	0.000	0.000
277	C	527	GLN	0	-0.086	-0.040	55.678	-0.005	-0.005	0.000	0.000	0.000	0.000
278	C	528	VAL	0	-0.013	0.003	52.713	-0.004	-0.004	0.000	0.000	0.000	0.000
279	C	529	GLN	0	0.033	0.011	55.735	-0.003	-0.003	0.000	0.000	0.000	0.000
280	C	530	THR	0	0.007	-0.004	57.306	-0.003	-0.003	0.000	0.000	0.000	0.000
281	C	531	ASN	0	0.033	-0.001	51.869	-0.003	-0.003	0.000	0.000	0.000	0.000
282	C	532	ILE	0	0.054	0.031	52.853	-0.004	-0.004	0.000	0.000	0.000	0.000
283	C	533	ASN	0	-0.023	-0.010	53.444	-0.004	-0.004	0.000	0.000	0.000	0.000
284	C	534	GLN	0	-0.016	-0.010	52.678	-0.005	-0.005	0.000	0.000	0.000	0.000
285	C	535	PHE	0	-0.039	-0.025	46.220	-0.003	-0.003	0.000	0.000	0.000	0.000
286	C	536	ASP	-1	-0.759	-0.866	46.104	-0.046	-0.046	0.000	0.000	0.000	0.000
287	C	537	SER	0	-0.007	-0.012	47.552	0.005	0.005	0.000	0.000	0.000	0.000
288	C	538	SER	0	0.021	0.017	45.061	0.007	0.007	0.000	0.000	0.000	0.000
289	C	539	LEU	0	-0.021	-0.023	45.219	0.006	0.006	0.000	0.000	0.000	0.000
290	C	540	GLN	0	-0.043	-0.013	48.865	0.003	0.003	0.000	0.000	0.000	0.000
291	C	541	ILE	0	-0.021	-0.002	49.587	0.003	0.003	0.000	0.000	0.000	0.000
292	C	542	LEU	0	-0.029	-0.009	47.141	0.003	0.003	0.000	0.000	0.000	0.000
293	C	543	PHE	0	0.054	0.012	50.609	0.004	0.004	0.000	0.000	0.000	0.000
294	C	544	ASN	0	-0.009	-0.021	53.731	0.004	0.004	0.000	0.000	0.000	0.000
295	C	545	ARG	1	0.833	0.913	49.560	0.004	0.004	0.000	0.000	0.000	0.000
296	C	546	VAL	0	-0.008	-0.002	52.670	0.003	0.003	0.000	0.000	0.000	0.000
297	C	547	VAL	0	0.003	0.009	55.299	0.003	0.003	0.000	0.000	0.000	0.000
298	C	548	VAL	0	0.015	0.000	57.545	0.001	0.001	0.000	0.000	0.000	0.000
299	C	549	GLN	0	0.008	0.000	54.705	0.002	0.002	0.000	0.000	0.000	0.000
300	C	550	LEU	0	0.008	0.016	58.272	0.002	0.002	0.000	0.000	0.000	0.000
301	C	551	GLY	0	0.024	0.018	60.684	0.001	0.001	0.000	0.000	0.000	0.000
302	C	552	LEU	0	0.001	-0.005	59.448	0.000	0.000	0.000	0.000	0.000	0.000
303	C	553	SER	0	-0.026	-0.020	60.863	0.000	0.000	0.000	0.000	0.000	0.000
304	C	554	ALA	0	0.057	0.030	62.909	0.001	0.001	0.000	0.000	0.000	0.000
305	C	555	PHE	0	0.015	-0.016	65.918	0.000	0.000	0.000	0.000	0.000	0.000
306	C	556	LYS	1	0.885	0.952	59.564	-0.021	-0.021	0.000	0.000	0.000	0.000
307	C	557	LEU	0	-0.005	0.002	65.510	0.002	0.002	0.000	0.000	0.000	0.000
308	C	558	CYS	0	-0.055	-0.027	68.648	-0.001	-0.001	0.000	0.000	0.000	0.000
309	C	559	LEU	0	0.029	0.027	68.277	-0.001	-0.001	0.000	0.000	0.000	0.000
310	C	560	ILE	0	-0.026	-0.023	70.664	-0.002	-0.002	0.000	0.000	0.000	0.000
311	C	561	GLU	-1	-0.795	-0.884	72.186	0.007	0.007	0.000	0.000	0.000	0.000
312	C	562	GLU	-1	-0.813	-0.876	68.582	0.013	0.013	0.000	0.000	0.000	0.000
313	C	563	CYS	0	-0.053	-0.025	66.443	-0.002	-0.002	0.000	0.000	0.000	0.000
314	C	564	HIS	0	-0.014	-0.018	67.610	-0.001	-0.001	0.000	0.000	0.000	0.000
315	C	565	GLN	0	-0.045	-0.045	69.246	-0.002	-0.002	0.000	0.000	0.000	0.000
316	C	566	ILE	0	-0.031	0.004	63.119	-0.001	-0.001	0.000	0.000	0.000	0.000
317	C	567	LEU	0	0.018	0.006	62.694	-0.001	-0.001	0.000	0.000	0.000	0.000
318	C	568	ASN	0	-0.057	-0.036	65.241	-0.002	-0.002	0.000	0.000	0.000	0.000
319	C	569	ASP	-1	-0.850	-0.912	64.508	-0.011	-0.011	0.000	0.000	0.000	0.000
320	C	570	LEU	0	0.019	0.028	59.107	-0.003	-0.003	0.000	0.000	0.000	0.000
321	C	571	LEU	0	-0.011	-0.013	62.567	-0.002	-0.002	0.000	0.000	0.000	0.000
322	C	572	SER	0	-0.073	-0.021	64.809	-0.002	-0.002	0.000	0.000	0.000	0.000
323	C	573	SER	0	0.030	0.013	60.527	-0.003	-0.003	0.000	0.000	0.000	0.000
324	C	574	SER	0	-0.054	-0.052	63.639	0.001	0.001	0.000	0.000	0.000	0.000
325	C	575	HIS	0	0.045	0.034	58.879	0.002	0.002	0.000	0.000	0.000	0.000
326	C	576	LEU	0	0.027	0.021	58.497	-0.001	-0.001	0.000	0.000	0.000	0.000
327	C	577	ARG	1	0.964	0.983	55.283	0.025	0.025	0.000	0.000	0.000	0.000
328	C	578	GLU	-1	-0.829	-0.883	54.109	-0.046	-0.046	0.000	0.000	0.000	0.000
329	C	579	ILE	0	-0.007	-0.001	53.732	0.000	0.000	0.000	0.000	0.000	0.000
330	C	580	LEU	0	0.042	0.021	54.349	0.002	0.002	0.000	0.000	0.000	0.000
331	C	581	GLY	0	0.057	0.037	50.605	0.002	0.002	0.000	0.000	0.000	0.000
332	C	582	GLN	0	-0.067	-0.027	50.261	0.002	0.002	0.000	0.000	0.000	0.000
333	C	583	GLN	0	-0.057	-0.065	51.096	0.000	0.000	0.000	0.000	0.000	0.000
334	C	584	SER	0	0.019	0.003	50.242	0.000	0.000	0.000	0.000	0.000	0.000
335	C	585	LEU	0	0.099	0.055	43.697	-0.002	-0.002	0.000	0.000	0.000	0.000
336	C	586	HIS	0	0.066	0.028	48.061	-0.005	-0.005	0.000	0.000	0.000	0.000
337	C	587	ARG	1	0.933	0.968	49.148	0.039	0.039	0.000	0.000	0.000	0.000
338	C	588	ILE	0	-0.003	-0.006	47.661	-0.001	-0.001	0.000	0.000	0.000	0.000
339	C	589	SER	0	0.036	0.019	45.746	-0.005	-0.005	0.000	0.000	0.000	0.000
340	C	590	LEU	0	-0.059	-0.020	47.691	-0.006	-0.006	0.000	0.000	0.000	0.000
341	C	591	ASN	0	-0.076	-0.048	50.251	-0.002	-0.002	0.000	0.000	0.000	0.000
342	C	592	SER	0	0.000	0.010	47.447	0.002	0.002	0.000	0.000	0.000	0.000
343	C	593	SER	0	-0.026	-0.016	45.696	-0.006	-0.006	0.000	0.000	0.000	0.000
344	C	594	ASN	0	0.021	0.009	43.438	0.005	0.005	0.000	0.000	0.000	0.000
345	C	595	ASN	0	0.010	-0.016	40.663	-0.001	-0.001	0.000	0.000	0.000	0.000
346	C	596	ALA	0	-0.016	-0.007	39.537	0.004	0.004	0.000	0.000	0.000	0.000
347	C	597	SER	0	0.081	0.054	40.499	-0.003	-0.003	0.000	0.000	0.000	0.000
348	C	598	ALA	0	-0.060	-0.019	43.421	0.008	0.008	0.000	0.000	0.000	0.000
349	C	599	ASP	-1	-0.825	-0.897	38.465	-0.096	-0.096	0.000	0.000	0.000	0.000
350	C	600	GLU	-1	-0.889	-0.947	41.516	-0.090	-0.090	0.000	0.000	0.000	0.000
351	C	601	ARG	1	0.870	0.918	43.712	0.066	0.066	0.000	0.000	0.000	0.000
352	C	602	ALA	0	-0.013	-0.012	42.738	0.007	0.007	0.000	0.000	0.000	0.000
353	C	603	ARG	1	0.798	0.871	36.032	0.092	0.092	0.000	0.000	0.000	0.000
354	C	604	GLN	0	-0.054	-0.023	43.252	0.010	0.010	0.000	0.000	0.000	0.000
355	C	605	CYS	0	-0.127	-0.041	45.850	0.004	0.004	0.000	0.000	0.000	0.000
356	C	606	LEU	0	0.057	0.026	45.647	-0.001	-0.001	0.000	0.000	0.000	0.000
357	C	607	PRO	0	0.020	0.018	43.477	-0.002	-0.002	0.000	0.000	0.000	0.000
358	C	608	TYR	0	0.040	0.009	46.027	0.004	0.004	0.000	0.000	0.000	0.000
359	C	609	HIS	0	0.034	0.024	43.685	-0.002	-0.002	0.000	0.000	0.000	0.000
360	C	610	GLN	0	-0.019	-0.002	44.609	0.000	0.000	0.000	0.000	0.000	0.000
361	C	611	HIS	0	-0.080	-0.043	49.211	0.000	0.000	0.000	0.000	0.000	0.000
362	C	612	ILE	0	0.022	0.021	52.486	0.003	0.003	0.000	0.000	0.000	0.000
363	C	613	ASN	0	-0.020	-0.029	55.727	-0.005	-0.005	0.000	0.000	0.000	0.000
364	C	614	LEU	0	0.034	0.001	57.862	0.001	0.001	0.000	0.000	0.000	0.000
365	C	615	ASP	-1	-0.843	-0.910	60.716	-0.008	-0.008	0.000	0.000	0.000	0.000
366	C	616	LEU	0	-0.005	0.016	60.968	0.001	0.001	0.000	0.000	0.000	0.000
367	C	617	ILE	0	0.027	0.010	58.915	0.001	0.001	0.000	0.000	0.000	0.000
368	C	618	ASP	-1	-0.781	-0.849	63.560	-0.009	-0.009	0.000	0.000	0.000	0.000
369	C	619	VAL	0	0.026	0.020	66.298	0.000	0.000	0.000	0.000	0.000	0.000
370	C	620	VAL	0	0.017	0.031	65.471	0.001	0.001	0.000	0.000	0.000	0.000
371	C	621	PHE	0	0.069	0.041	67.060	0.001	0.001	0.000	0.000	0.000	0.000
372	C	622	LEU	0	-0.028	-0.006	68.908	0.000	0.000	0.000	0.000	0.000	0.000
373	C	623	THR	0	0.011	-0.012	71.401	0.000	0.000	0.000	0.000	0.000	0.000
374	C	624	CYS	0	-0.053	-0.021	70.367	0.001	0.001	0.000	0.000	0.000	0.000
375	C	625	SER	0	-0.021	-0.030	72.179	0.000	0.000	0.000	0.000	0.000	0.000
376	C	626	LEU	0	-0.047	-0.015	74.699	0.000	0.000	0.000	0.000	0.000	0.000
377	C	627	LEU	0	0.021	0.006	75.440	0.000	0.000	0.000	0.000	0.000	0.000
378	C	628	ILE	0	-0.011	0.012	74.331	0.000	0.000	0.000	0.000	0.000	0.000
379	C	629	GLU	-1	-0.816	-0.894	77.390	-0.007	-0.007	0.000	0.000	0.000	0.000
380	C	630	ILE	0	0.017	0.025	80.102	-0.001	-0.001	0.000	0.000	0.000	0.000
381	C	631	PRO	0	0.019	0.045	81.785	-0.001	-0.001	0.000	0.000	0.000	0.000
382	C	632	ARG	1	0.931	0.945	79.059	-0.002	-0.002	0.000	0.000	0.000	0.000
383	C	633	MET	0	-0.037	-0.025	83.486	-0.001	-0.001	0.000	0.000	0.000	0.000
384	C	634	THR	0	0.022	-0.007	85.555	-0.001	-0.001	0.000	0.000	0.000	0.000
385	C	635	ALA	0	0.015	0.018	88.283	0.000	0.000	0.000	0.000	0.000	0.000
386	C	636	PHE	0	0.002	-0.001	87.928	0.000	0.000	0.000	0.000	0.000	0.000
387	C	637	TYR	0	-0.029	-0.021	85.861	0.000	0.000	0.000	0.000	0.000	0.000
388	C	638	SER	0	-0.022	-0.004	91.139	0.000	0.000	0.000	0.000	0.000	0.000
389	C	639	GLY	0	-0.008	0.013	93.630	0.001	0.001	0.000	0.000	0.000	0.000
390	C	640	ILE	0	-0.020	-0.013	91.870	0.000	0.000	0.000	0.000	0.000	0.000
391	C	641	LYS	1	0.825	0.866	90.221	0.005	0.005	0.000	0.000	0.000	0.000
392	C	642	VAL	0	0.063	0.044	90.109	-0.001	-0.001	0.000	0.000	0.000	0.000
393	C	643	LYS	1	0.863	0.936	85.148	-0.003	-0.003	0.000	0.000	0.000	0.000
394	C	644	ARG	1	0.822	0.914	82.831	0.005	0.005	0.000	0.000	0.000	0.000
395	C	645	ILE	0	0.076	0.045	82.345	-0.001	-0.001	0.000	0.000	0.000	0.000
396	C	646	PRO	0	-0.032	0.003	79.578	-0.001	-0.001	0.000	0.000	0.000	0.000
397	C	647	TYR	0	0.019	-0.014	79.276	0.000	0.000	0.000	0.000	0.000	0.000
398	C	648	SER	0	0.000	-0.016	75.777	-0.002	-0.002	0.000	0.000	0.000	0.000
399	C	649	PRO	0	0.033	0.026	71.589	-0.001	-0.001	0.000	0.000	0.000	0.000
400	C	650	LYS	1	0.840	0.896	66.933	0.023	0.023	0.000	0.000	0.000	0.000
401	C	651	SER	0	0.036	0.032	71.636	0.000	0.000	0.000	0.000	0.000	0.000
402	C	652	ILE	0	0.073	0.031	74.152	-0.001	-0.001	0.000	0.000	0.000	0.000
403	C	653	ARG	1	0.875	0.946	75.897	0.009	0.009	0.000	0.000	0.000	0.000
404	C	654	ARG	1	0.843	0.907	75.497	0.014	0.014	0.000	0.000	0.000	0.000
405	C	655	SER	0	-0.036	-0.019	74.867	-0.001	-0.001	0.000	0.000	0.000	0.000
406	C	656	LEU	0	0.028	0.007	76.955	0.000	0.000	0.000	0.000	0.000	0.000
407	C	657	GLU	-1	-0.800	-0.904	80.365	-0.012	-0.012	0.000	0.000	0.000	0.000
408	C	658	HIS	0	-0.012	-0.003	76.716	0.000	0.000	0.000	0.000	0.000	0.000
409	C	659	TYR	0	0.067	0.028	78.326	0.000	0.000	0.000	0.000	0.000	0.000
410	C	660	ASP	-1	-0.827	-0.915	80.773	-0.009	-0.009	0.000	0.000	0.000	0.000
411	C	661	LYS	1	0.768	0.892	82.582	0.014	0.014	0.000	0.000	0.000	0.000
412	C	662	LEU	0	-0.034	0.009	79.101	-0.001	-0.001	0.000	0.000	0.000	0.000
413	C	663	SER	0	-0.034	-0.024	83.258	0.000	0.000	0.000	0.000	0.000	0.000
414	C	664	PHE	0	-0.012	-0.010	80.800	0.000	0.000	0.000	0.000	0.000	0.000
415	C	665	GLN	0	-0.002	-0.004	82.712	0.001	0.001	0.000	0.000	0.000	0.000
416	C	666	GLY	0	0.020	0.014	81.611	0.000	0.000	0.000	0.000	0.000	0.000
417	C	667	PRO	0	-0.015	-0.010	80.211	0.000	0.000	0.000	0.000	0.000	0.000
418	C	668	PRO	0	-0.028	-0.006	76.734	-0.001	-0.001	0.000	0.000	0.000	0.000
419	C	669	GLU	-1	-0.896	-0.946	73.451	-0.006	-0.006	0.000	0.000	0.000	0.000
420	C	670	THR	0	-0.066	-0.060	70.617	0.000	0.000	0.000	0.000	0.000	0.000
421	C	671	LEU	0	0.032	0.004	66.357	0.001	0.001	0.000	0.000	0.000	0.000
422	C	672	ARG	1	0.826	0.864	68.158	0.013	0.013	0.000	0.000	0.000	0.000
423	C	673	ASP	-1	-0.806	-0.863	72.872	-0.010	-0.010	0.000	0.000	0.000	0.000
424	C	674	TYR	0	-0.015	-0.007	73.592	0.001	0.001	0.000	0.000	0.000	0.000
425	C	675	VAL	0	0.014	0.007	72.744	0.001	0.001	0.000	0.000	0.000	0.000
426	C	676	LEU	0	-0.025	0.002	75.968	0.001	0.001	0.000	0.000	0.000	0.000
427	C	677	PHE	0	-0.012	-0.013	78.706	0.000	0.000	0.000	0.000	0.000	0.000
428	C	678	ALA	0	0.001	0.003	78.490	0.001	0.001	0.000	0.000	0.000	0.000
429	C	679	ALA	0	0.001	-0.004	79.822	0.001	0.001	0.000	0.000	0.000	0.000
430	C	680	LYS	1	0.813	0.893	81.570	0.008	0.008	0.000	0.000	0.000	0.000
431	C	681	SER	0	-0.050	-0.033	83.652	0.000	0.000	0.000	0.000	0.000	0.000
432	C	682	MET	0	-0.036	-0.026	81.653	0.000	0.000	0.000	0.000	0.000	0.000
433	C	683	GLN	0	-0.078	-0.043	85.151	0.000	0.000	0.000	0.000	0.000	0.000
434	C	684	LYS	1	0.946	0.972	87.743	0.002	0.002	0.000	0.000	0.000	0.000
435	C	685	GLY	0	0.053	0.036	88.796	0.000	0.000	0.000	0.000	0.000	0.000
436	C	686	ASN	0	-0.076	-0.023	87.479	0.001	0.001	0.000	0.000	0.000	0.000
437	C	687	TRP	0	0.045	0.015	83.281	0.000	0.000	0.000	0.000	0.000	0.000
438	C	688	ARG	1	0.870	0.942	83.557	-0.010	-0.010	0.000	0.000	0.000	0.000
439	C	689	ASP	-1	-0.822	-0.898	83.167	0.004	0.004	0.000	0.000	0.000	0.000
440	C	690	SER	0	-0.041	-0.036	81.391	0.000	0.000	0.000	0.000	0.000	0.000
441	C	691	VAL	0	0.030	0.009	78.689	0.000	0.000	0.000	0.000	0.000	0.000
442	C	692	LYS	1	0.865	0.929	78.290	-0.005	-0.005	0.000	0.000	0.000	0.000
443	C	693	TYR	0	0.010	-0.004	77.764	0.000	0.000	0.000	0.000	0.000	0.000
444	C	694	LEU	0	0.040	0.002	74.832	-0.001	-0.001	0.000	0.000	0.000	0.000
445	C	695	ARG	1	0.862	0.918	73.738	-0.013	-0.013	0.000	0.000	0.000	0.000
446	C	696	GLU	-1	-0.913	-0.938	73.256	0.005	0.005	0.000	0.000	0.000	0.000
447	C	697	ILE	0	-0.088	-0.034	69.271	-0.001	-0.001	0.000	0.000	0.000	0.000
448	C	698	LYS	1	0.995	0.977	66.891	0.003	0.003	0.000	0.000	0.000	0.000
449	C	699	SER	0	-0.018	-0.021	64.978	0.001	0.001	0.000	0.000	0.000	0.000
450	C	700	TRP	0	-0.013	-0.015	64.862	0.001	0.001	0.000	0.000	0.000	0.000
451	C	701	ALA	0	0.026	0.011	64.606	0.002	0.002	0.000	0.000	0.000	0.000
452	C	702	LEU	0	-0.048	-0.017	59.422	0.001	0.001	0.000	0.000	0.000	0.000
453	C	703	LEU	0	-0.012	0.001	61.152	0.001	0.001	0.000	0.000	0.000	0.000
454	C	704	PRO	0	0.015	-0.004	59.713	0.000	0.000	0.000	0.000	0.000	0.000
455	C	705	ASN	0	0.005	0.008	62.670	0.001	0.001	0.000	0.000	0.000	0.000
456	C	706	MET	0	0.021	0.021	66.063	-0.001	-0.001	0.000	0.000	0.000	0.000
457	C	707	GLU	-1	-0.859	-0.940	68.034	0.018	0.018	0.000	0.000	0.000	0.000
458	C	708	THR	0	-0.016	-0.008	69.640	-0.001	-0.001	0.000	0.000	0.000	0.000
459	C	709	VAL	0	0.018	0.013	67.681	-0.001	-0.001	0.000	0.000	0.000	0.000
460	C	710	LEU	0	0.009	0.008	71.044	-0.002	-0.002	0.000	0.000	0.000	0.000
461	C	711	ASN	0	-0.010	0.009	73.459	-0.002	-0.002	0.000	0.000	0.000	0.000
462	C	712	SER	0	0.048	0.042	73.698	-0.001	-0.001	0.000	0.000	0.000	0.000
463	C	713	LEU	0	0.027	-0.002	71.610	-0.001	-0.001	0.000	0.000	0.000	0.000
464	C	714	THR	0	-0.074	-0.034	75.790	-0.002	-0.002	0.000	0.000	0.000	0.000
465	C	715	GLU	-1	-0.823	-0.906	78.942	0.016	0.016	0.000	0.000	0.000	0.000
466	C	716	ARG	1	0.749	0.842	77.286	-0.010	-0.010	0.000	0.000	0.000	0.000
467	C	717	VAL	0	0.029	0.002	78.224	-0.001	-0.001	0.000	0.000	0.000	0.000
468	C	718	GLN	0	-0.030	-0.002	80.816	-0.001	-0.001	0.000	0.000	0.000	0.000
469	C	719	VAL	0	0.025	0.017	82.712	-0.001	-0.001	0.000	0.000	0.000	0.000
470	C	720	GLU	-1	-0.752	-0.860	80.518	0.005	0.005	0.000	0.000	0.000	0.000
471	C	721	SER	0	-0.061	-0.033	83.763	-0.001	-0.001	0.000	0.000	0.000	0.000
472	C	722	LEU	0	0.020	0.025	85.848	-0.001	-0.001	0.000	0.000	0.000	0.000
473	C	723	LYS	1	0.848	0.897	83.399	-0.007	-0.007	0.000	0.000	0.000	0.000
474	C	724	THR	0	-0.063	-0.052	85.729	-0.001	-0.001	0.000	0.000	0.000	0.000
475	C	725	TYR	0	0.018	0.011	88.277	-0.001	-0.001	0.000	0.000	0.000	0.000
476	C	726	PHE	0	0.003	0.009	91.429	0.000	0.000	0.000	0.000	0.000	0.000
477	C	727	PHE	0	-0.015	-0.016	87.458	-0.001	-0.001	0.000	0.000	0.000	0.000
478	C	728	SER	0	0.013	0.009	91.594	-0.001	-0.001	0.000	0.000	0.000	0.000
479	C	729	PHE	0	0.004	-0.007	92.962	-0.001	-0.001	0.000	0.000	0.000	0.000
480	C	730	LYS	1	0.849	0.916	94.385	0.000	0.000	0.000	0.000	0.000	0.000
481	C	731	ARG	1	0.895	0.951	94.488	0.002	0.002	0.000	0.000	0.000	0.000
482	C	732	PHE	0	-0.028	-0.007	98.550	0.000	0.000	0.000	0.000	0.000	0.000
483	C	733	TYR	0	-0.034	-0.003	99.179	0.001	0.001	0.000	0.000	0.000	0.000
484	C	734	SER	0	0.057	0.035	101.965	0.000	0.000	0.000	0.000	0.000	0.000
485	C	735	SER	0	-0.056	-0.042	103.346	0.000	0.000	0.000	0.000	0.000	0.000
486	C	736	PHE	0	0.007	0.011	97.594	0.000	0.000	0.000	0.000	0.000	0.000
487	C	737	SER	0	0.014	-0.012	100.288	0.000	0.000	0.000	0.000	0.000	0.000
488	C	738	VAL	0	0.047	0.019	95.304	0.000	0.000	0.000	0.000	0.000	0.000
489	C	739	ALA	0	0.057	0.040	96.201	0.000	0.000	0.000	0.000	0.000	0.000
490	C	740	LYS	1	0.996	0.997	96.380	-0.007	-0.007	0.000	0.000	0.000	0.000
491	C	741	LEU	0	-0.031	-0.011	93.988	0.000	0.000	0.000	0.000	0.000	0.000
492	C	742	ALA	0	0.036	0.016	92.085	0.000	0.000	0.000	0.000	0.000	0.000
493	C	743	GLU	-1	-0.919	-0.965	91.581	0.011	0.011	0.000	0.000	0.000	0.000
494	C	744	LEU	0	-0.061	-0.030	92.021	0.000	0.000	0.000	0.000	0.000	0.000
495	C	745	PHE	0	-0.009	-0.007	87.915	-0.001	-0.001	0.000	0.000	0.000	0.000
496	C	746	ASP	-1	-0.796	-0.865	86.612	0.013	0.013	0.000	0.000	0.000	0.000
497	C	747	LEU	0	-0.081	-0.041	84.879	0.001	0.001	0.000	0.000	0.000	0.000
498	C	748	PRO	0	0.039	0.012	87.513	0.000	0.000	0.000	0.000	0.000	0.000
499	C	749	GLU	-1	-0.840	-0.933	90.346	0.013	0.013	0.000	0.000	0.000	0.000
500	C	750	ASN	0	-0.041	-0.014	90.028	-0.001	-0.001	0.000	0.000	0.000	0.000
501	C	751	LYS	1	0.957	0.982	82.872	-0.016	-0.016	0.000	0.000	0.000	0.000
502	C	752	VAL	0	-0.022	0.000	88.799	-0.001	-0.001	0.000	0.000	0.000	0.000
503	C	753	VAL	0	0.005	-0.007	91.471	-0.001	-0.001	0.000	0.000	0.000	0.000
504	C	754	GLU	-1	-0.912	-0.947	86.504	0.013	0.013	0.000	0.000	0.000	0.000
505	C	755	VAL	0	-0.003	0.011	86.444	-0.001	-0.001	0.000	0.000	0.000	0.000
506	C	756	LEU	0	-0.023	-0.014	89.114	-0.001	-0.001	0.000	0.000	0.000	0.000
507	C	757	GLN	0	-0.017	-0.008	92.507	0.000	0.000	0.000	0.000	0.000	0.000
508	C	758	SER	0	-0.023	-0.021	88.509	-0.001	-0.001	0.000	0.000	0.000	0.000
509	C	759	VAL	0	0.001	-0.007	88.255	-0.001	-0.001	0.000	0.000	0.000	0.000
510	C	760	ILE	0	-0.035	-0.031	90.493	-0.001	-0.001	0.000	0.000	0.000	0.000
511	C	761	ALA	0	0.005	0.011	92.671	-0.001	-0.001	0.000	0.000	0.000	0.000
512	C	762	GLU	-1	-0.874	-0.935	86.299	0.006	0.006	0.000	0.000	0.000	0.000
513	C	763	LEU	0	-0.096	-0.063	88.134	-0.001	-0.001	0.000	0.000	0.000	0.000
514	C	764	GLU	-1	-0.952	-0.968	91.902	0.001	0.001	0.000	0.000	0.000	0.000
515	C	765	ILE	0	-0.009	0.012	92.676	-0.001	-0.001	0.000	0.000	0.000	0.000
516	C	766	PRO	0	-0.044	-0.012	96.741	0.001	0.001	0.000	0.000	0.000	0.000
517	C	767	ALA	0	-0.018	-0.021	98.511	0.000	0.000	0.000	0.000	0.000	0.000
518	C	768	LYS	1	0.903	0.950	100.608	-0.005	-0.005	0.000	0.000	0.000	0.000
519	C	769	LEU	0	0.023	0.016	97.251	0.000	0.000	0.000	0.000	0.000	0.000
520	C	770	ASN	0	-0.041	-0.022	101.236	0.000	0.000	0.000	0.000	0.000	0.000
521	C	771	ASP	-1	-0.808	-0.925	98.627	0.010	0.010	0.000	0.000	0.000	0.000
522	C	772	GLU	-1	-0.873	-0.924	101.293	0.010	0.010	0.000	0.000	0.000	0.000
523	C	773	LYS	1	0.834	0.911	104.223	-0.008	-0.008	0.000	0.000	0.000	0.000
524	C	774	THR	0	-0.050	-0.013	99.684	0.000	0.000	0.000	0.000	0.000	0.000
525	C	775	ILE	0	0.003	0.011	100.939	0.000	0.000	0.000	0.000	0.000	0.000
526	C	776	PHE	0	0.009	-0.002	96.134	0.000	0.000	0.000	0.000	0.000	0.000
527	C	777	VAL	0	-0.030	-0.021	101.637	0.000	0.000	0.000	0.000	0.000	0.000
528	C	778	VAL	0	0.010	-0.012	99.281	0.000	0.000	0.000	0.000	0.000	0.000
529	C	779	GLU	-1	-0.881	-0.945	102.089	0.000	0.000	0.000	0.000	0.000	0.000
530	C	780	LYS	1	0.832	0.938	103.130	-0.002	-0.002	0.000	0.000	0.000	0.000
531	C	781	GLY	0	0.066	0.044	102.195	0.000	0.000	0.000	0.000	0.000	0.000
532	C	782	ASP	-1	-0.841	-0.951	101.034	-0.002	-0.002	0.000	0.000	0.000	0.000
533	C	783	GLU	-1	-0.858	-0.883	95.607	-0.004	-0.004	0.000	0.000	0.000	0.000
534	C	784	ILE	0	0.020	-0.005	99.762	0.000	0.000	0.000	0.000	0.000	0.000
535	C	785	THR	0	0.057	0.024	102.726	0.000	0.000	0.000	0.000	0.000	0.000
536	C	786	LYS	1	0.813	0.891	100.791	0.001	0.001	0.000	0.000	0.000	0.000
537	C	787	LEU	0	-0.014	-0.003	100.280	0.000	0.000	0.000	0.000	0.000	0.000
538	C	788	GLU	-1	-0.885	-0.947	104.253	-0.003	-0.003	0.000	0.000	0.000	0.000
539	C	789	GLU	-1	-0.851	-0.901	105.789	-0.001	-0.001	0.000	0.000	0.000	0.000
540	C	790	ALA	0	-0.025	-0.018	104.527	0.000	0.000	0.000	0.000	0.000	0.000
541	C	791	MET	0	-0.034	-0.017	106.658	0.000	0.000	0.000	0.000	0.000	0.000
542	C	792	VAL	0	0.018	0.016	109.041	0.000	0.000	0.000	0.000	0.000	0.000
543	C	793	LYS	1	0.864	0.931	107.463	0.002	0.002	0.000	0.000	0.000	0.000
544	C	794	LEU	0	-0.059	-0.015	107.289	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:251:GLN)