FMO DATABASE

FMODB ID: G5931

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

Total energy (hartree)

FMO2-HF: Electronic energy	-10881319.688821
FMO2-HF: Nuclear repulsion	10662491.20537
FMO2-HF: Total energy	-218828.48345
FMO2-MP2: Total energy	-219474.319884

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.
-4.065	2.467	0.394	-2.329	-4.598	0.004

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 : -0.001 / q_NPA : -0.002

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	-0.946	-0.957	3.125	-4.836	-1.885	0.027	-1.295	-1.684	0.006
4	C	254	PHE	0	-0.043	-0.024	3.103	1.934	2.797	0.028	-0.243	-0.647	0.000
5	C	255	PHE	0	0.040	0.015	2.578	0.379	1.781	0.329	-0.475	-1.256	-0.001
6	C	256	THR	0	0.068	0.037	6.286	1.499	1.499	0.000	0.000	0.000	0.000
7	C	257	ARG	1	0.869	0.943	7.854	2.457	2.457	0.000	0.000	0.000	0.000
8	C	258	LEU	0	0.010	0.010	8.824	0.483	0.483	0.000	0.000	0.000	0.000
9	C	259	GLN	0	0.032	0.011	10.223	0.367	0.367	0.000	0.000	0.000	0.000
10	C	260	THR	0	-0.034	-0.033	12.156	0.326	0.326	0.000	0.000	0.000	0.000
11	C	261	ILE	0	-0.041	-0.026	12.547	0.247	0.247	0.000	0.000	0.000	0.000
12	C	262	ILE	0	0.019	0.017	13.117	0.204	0.204	0.000	0.000	0.000	0.000
13	C	263	ASP	-1	-0.841	-0.907	16.226	-1.006	-1.006	0.000	0.000	0.000	0.000
14	C	264	SER	0	-0.197	-0.113	17.904	0.127	0.127	0.000	0.000	0.000	0.000
15	C	265	ARG	1	0.894	0.926	19.096	0.519	0.519	0.000	0.000	0.000	0.000
16	C	266	GLY	0	-0.021	0.013	21.087	0.067	0.067	0.000	0.000	0.000	0.000
17	C	267	LYS	1	0.874	0.942	20.983	0.821	0.821	0.000	0.000	0.000	0.000
18	C	268	LYS	1	0.973	0.980	25.001	0.314	0.314	0.000	0.000	0.000	0.000
19	C	269	THR	0	-0.064	-0.036	28.122	0.022	0.022	0.000	0.000	0.000	0.000
20	C	270	VAL	0	0.084	0.052	22.894	-0.035	-0.035	0.000	0.000	0.000	0.000
21	C	271	ASN	0	-0.051	-0.030	24.232	0.059	0.059	0.000	0.000	0.000	0.000
22	C	272	GLN	0	0.102	0.031	23.386	-0.044	-0.044	0.000	0.000	0.000	0.000
23	C	273	GLN	0	0.010	0.021	23.331	-0.014	-0.014	0.000	0.000	0.000	0.000
24	C	274	SER	0	0.022	-0.001	21.424	0.012	0.012	0.000	0.000	0.000	0.000
25	C	275	LEU	0	0.003	0.028	18.607	-0.038	-0.038	0.000	0.000	0.000	0.000
26	C	276	ILE	0	0.015	0.007	18.312	-0.034	-0.034	0.000	0.000	0.000	0.000
27	C	277	SER	0	0.001	0.000	18.566	0.009	0.009	0.000	0.000	0.000	0.000
28	C	278	THR	0	-0.033	-0.028	14.240	-0.002	-0.002	0.000	0.000	0.000	0.000
29	C	279	LEU	0	0.028	0.005	13.865	-0.059	-0.059	0.000	0.000	0.000	0.000
30	C	280	GLU	-1	-0.839	-0.915	13.902	-0.182	-0.182	0.000	0.000	0.000	0.000
31	C	281	GLU	-1	-0.978	-0.985	13.964	-0.634	-0.634	0.000	0.000	0.000	0.000
32	C	282	LEU	0	-0.003	-0.016	8.922	-0.059	-0.059	0.000	0.000	0.000	0.000
33	C	283	LEU	0	-0.040	-0.015	9.968	-0.014	-0.014	0.000	0.000	0.000	0.000
34	C	284	THR	0	-0.104	-0.051	12.005	0.178	0.178	0.000	0.000	0.000	0.000
35	C	285	VAL	0	-0.042	-0.017	6.702	0.109	0.109	0.000	0.000	0.000	0.000
36	C	286	ALA	0	-0.009	0.018	7.313	0.256	0.256	0.000	0.000	0.000	0.000
37	C	287	GLU	-1	-0.883	-0.936	6.611	2.901	2.901	0.000	0.000	0.000	0.000
38	C	288	LYS	1	0.796	0.874	3.977	-6.522	-6.093	0.001	-0.095	-0.335	0.000
39	C	289	PRO	0	0.044	0.014	7.991	-0.565	-0.565	0.000	0.000	0.000	0.000
40	C	290	TYR	0	0.050	0.031	7.521	-0.412	-0.412	0.000	0.000	0.000	0.000
41	C	291	GLU	-1	-0.770	-0.881	3.630	1.439	1.983	0.008	-0.183	-0.370	-0.001
42	C	292	PHE	0	-0.006	0.001	7.688	-0.405	-0.405	0.000	0.000	0.000	0.000
43	C	293	ILE	0	-0.023	-0.017	11.240	-0.215	-0.215	0.000	0.000	0.000	0.000
44	C	294	MET	0	0.027	0.014	9.773	-0.128	-0.128	0.000	0.000	0.000	0.000
45	C	295	ALA	0	0.009	0.017	10.571	-0.177	-0.177	0.000	0.000	0.000	0.000
46	C	296	TYR	0	0.020	-0.022	12.202	-0.018	-0.018	0.000	0.000	0.000	0.000
47	C	297	LEU	0	-0.035	0.003	15.067	-0.026	-0.026	0.000	0.000	0.000	0.000
48	C	298	THR	0	0.002	-0.004	14.092	-0.027	-0.027	0.000	0.000	0.000	0.000
49	C	299	LEU	0	-0.002	0.009	16.356	-0.023	-0.023	0.000	0.000	0.000	0.000
50	C	300	ILE	0	0.015	-0.007	17.914	0.013	0.013	0.000	0.000	0.000	0.000
51	C	301	PRO	0	-0.028	-0.014	19.752	0.001	0.001	0.000	0.000	0.000	0.000
52	C	302	SER	0	0.034	0.026	19.539	-0.031	-0.031	0.000	0.000	0.000	0.000
53	C	303	ARG	1	0.788	0.874	21.645	0.136	0.136	0.000	0.000	0.000	0.000
54	C	304	PHE	0	-0.049	-0.031	24.118	0.004	0.004	0.000	0.000	0.000	0.000
55	C	305	ASP	-1	-0.822	-0.904	24.567	-0.277	-0.277	0.000	0.000	0.000	0.000
56	C	306	ALA	0	-0.045	-0.014	25.168	0.000	0.000	0.000	0.000	0.000	0.000
57	C	307	SER	0	-0.051	-0.028	27.062	0.017	0.017	0.000	0.000	0.000	0.000
58	C	308	ALA	0	0.003	0.012	29.550	0.019	0.019	0.000	0.000	0.000	0.000
59	C	309	ASN	0	-0.094	-0.048	31.243	0.005	0.005	0.000	0.000	0.000	0.000
60	C	310	LEU	0	-0.013	0.009	32.995	0.005	0.005	0.000	0.000	0.000	0.000
61	C	311	SER	0	-0.012	-0.008	35.947	0.001	0.001	0.000	0.000	0.000	0.000
62	C	312	TYR	0	0.000	-0.015	35.605	0.009	0.009	0.000	0.000	0.000	0.000
63	C	313	GLN	0	0.015	0.014	28.156	0.008	0.008	0.000	0.000	0.000	0.000
64	C	314	PRO	0	0.000	0.010	32.207	0.014	0.014	0.000	0.000	0.000	0.000
65	C	315	ILE	0	0.040	-0.002	32.917	0.002	0.002	0.000	0.000	0.000	0.000
66	C	316	ASP	-1	-0.837	-0.925	31.164	-0.077	-0.077	0.000	0.000	0.000	0.000
67	C	317	GLN	0	0.026	0.004	28.459	-0.002	-0.002	0.000	0.000	0.000	0.000
68	C	318	TRP	0	0.016	0.011	27.975	0.005	0.005	0.000	0.000	0.000	0.000
69	C	319	LYS	1	0.861	0.918	29.159	-0.004	-0.004	0.000	0.000	0.000	0.000
70	C	320	SER	0	-0.054	-0.027	25.287	0.013	0.013	0.000	0.000	0.000	0.000
71	C	321	SER	0	0.001	0.002	24.373	0.010	0.010	0.000	0.000	0.000	0.000
72	C	322	PHE	0	-0.020	-0.012	24.724	0.017	0.017	0.000	0.000	0.000	0.000
73	C	323	ASN	0	-0.005	-0.014	24.245	0.047	0.047	0.000	0.000	0.000	0.000
74	C	324	ASP	-1	-0.759	-0.868	20.591	-0.035	-0.035	0.000	0.000	0.000	0.000
75	C	325	ILE	0	0.011	0.002	21.040	0.036	0.036	0.000	0.000	0.000	0.000
76	C	326	SER	0	-0.076	-0.035	22.883	0.042	0.042	0.000	0.000	0.000	0.000
77	C	327	LYS	1	0.975	0.989	19.257	-0.103	-0.103	0.000	0.000	0.000	0.000
78	C	328	LEU	0	0.055	0.041	16.565	0.065	0.065	0.000	0.000	0.000	0.000
79	C	329	LEU	0	0.003	-0.005	19.089	0.055	0.055	0.000	0.000	0.000	0.000
80	C	330	SER	0	-0.063	-0.047	20.601	0.039	0.039	0.000	0.000	0.000	0.000
81	C	331	ILE	0	0.015	0.010	14.989	0.049	0.049	0.000	0.000	0.000	0.000
82	C	332	LEU	0	0.020	0.020	17.376	0.093	0.093	0.000	0.000	0.000	0.000
83	C	333	ASP	-1	-0.793	-0.873	19.367	0.369	0.369	0.000	0.000	0.000	0.000
84	C	334	GLN	0	-0.084	-0.040	19.047	-0.029	-0.029	0.000	0.000	0.000	0.000
85	C	335	THR	0	-0.018	-0.030	15.242	0.119	0.119	0.000	0.000	0.000	0.000
86	C	336	ILE	0	-0.040	-0.008	18.212	0.039	0.039	0.000	0.000	0.000	0.000
87	C	337	ASP	-1	-0.775	-0.887	20.118	0.478	0.478	0.000	0.000	0.000	0.000
88	C	338	THR	0	-0.058	-0.027	17.722	0.052	0.052	0.000	0.000	0.000	0.000
89	C	339	TYR	0	-0.058	-0.038	14.201	0.125	0.125	0.000	0.000	0.000	0.000
90	C	340	GLN	0	0.001	-0.004	14.262	0.073	0.073	0.000	0.000	0.000	0.000
91	C	341	VAL	0	-0.009	0.016	14.001	-0.006	-0.006	0.000	0.000	0.000	0.000
92	C	342	ASN	0	-0.068	-0.038	16.992	-0.063	-0.063	0.000	0.000	0.000	0.000
93	C	343	GLU	-1	-0.823	-0.902	20.790	0.461	0.461	0.000	0.000	0.000	0.000
94	C	344	PHE	0	-0.065	-0.037	22.122	-0.034	-0.034	0.000	0.000	0.000	0.000
95	C	345	ALA	0	-0.049	-0.031	18.130	-0.036	-0.036	0.000	0.000	0.000	0.000
96	C	346	ASP	-1	-0.836	-0.910	18.802	0.382	0.382	0.000	0.000	0.000	0.000
97	C	347	PRO	0	-0.073	-0.035	14.649	0.014	0.014	0.000	0.000	0.000	0.000
98	C	348	ILE	0	0.004	0.010	12.282	0.163	0.163	0.000	0.000	0.000	0.000
99	C	349	ASP	-1	-0.911	-0.965	9.800	1.699	1.699	0.000	0.000	0.000	0.000
100	C	350	PHE	0	-0.057	0.032	6.487	-0.208	-0.208	0.000	0.000	0.000	0.000
101	C	351	ILE	0	0.011	-0.030	3.781	-0.098	0.245	0.001	-0.038	-0.306	0.000
102	C	352	GLU	-1	-0.904	-0.974	7.085	-0.635	-0.635	0.000	0.000	0.000	0.000
103	C	353	ASP	-1	-0.949	-0.985	8.953	-1.723	-1.723	0.000	0.000	0.000	0.000
104	C	354	GLU	-1	-0.956	-0.980	5.380	-5.122	-5.122	0.000	0.000	0.000	0.000
105	C	355	PRO	0	-0.057	-0.011	8.822	0.152	0.152	0.000	0.000	0.000	0.000
106	C	356	LYS	1	0.919	0.959	11.691	1.133	1.133	0.000	0.000	0.000	0.000
107	C	357	GLU	-1	-0.990	-1.017	13.718	-0.564	-0.564	0.000	0.000	0.000	0.000
108	C	358	ASP	-1	-0.913	-0.950	14.519	-0.028	-0.028	0.000	0.000	0.000	0.000
109	C	359	SER	0	-0.089	-0.048	16.468	0.014	0.014	0.000	0.000	0.000	0.000
110	C	360	ASP	-1	-0.862	-0.922	19.961	0.130	0.130	0.000	0.000	0.000	0.000
111	C	361	GLY	0	0.000	-0.013	21.214	-0.041	-0.041	0.000	0.000	0.000	0.000
112	C	362	VAL	0	0.064	0.053	21.647	0.019	0.019	0.000	0.000	0.000	0.000
113	C	363	LYS	1	0.807	0.865	23.425	-0.068	-0.068	0.000	0.000	0.000	0.000
114	C	364	ARG	1	0.845	0.919	22.840	0.042	0.042	0.000	0.000	0.000	0.000
115	C	365	ILE	0	0.088	0.058	17.060	-0.032	-0.032	0.000	0.000	0.000	0.000
116	C	366	LEU	0	0.018	0.001	18.691	-0.015	-0.015	0.000	0.000	0.000	0.000
117	C	367	GLY	0	0.008	-0.001	21.774	0.012	0.012	0.000	0.000	0.000	0.000
118	C	368	SER	0	-0.053	-0.024	20.992	0.003	0.003	0.000	0.000	0.000	0.000
119	C	369	ILE	0	0.056	0.021	20.827	-0.018	-0.018	0.000	0.000	0.000	0.000
120	C	370	PHE	0	0.018	0.007	23.782	-0.008	-0.008	0.000	0.000	0.000	0.000
121	C	371	SER	0	0.007	-0.005	26.257	-0.006	-0.006	0.000	0.000	0.000	0.000
122	C	372	PHE	0	0.011	0.012	20.538	-0.012	-0.012	0.000	0.000	0.000	0.000
123	C	373	VAL	0	0.030	0.012	26.052	-0.006	-0.006	0.000	0.000	0.000	0.000
124	C	374	GLU	-1	-0.809	-0.905	28.644	-0.024	-0.024	0.000	0.000	0.000	0.000
125	C	375	ARG	1	0.840	0.924	28.291	0.124	0.124	0.000	0.000	0.000	0.000
126	C	376	LEU	0	0.014	0.017	27.639	-0.002	-0.002	0.000	0.000	0.000	0.000
127	C	377	ASP	-1	-0.781	-0.876	30.795	0.009	0.009	0.000	0.000	0.000	0.000
128	C	378	ASP	-1	-0.872	-0.948	33.723	-0.051	-0.051	0.000	0.000	0.000	0.000
129	C	379	GLU	-1	-0.775	-0.887	31.649	-0.107	-0.107	0.000	0.000	0.000	0.000
130	C	380	PHE	0	-0.011	0.003	34.618	0.001	0.001	0.000	0.000	0.000	0.000
131	C	381	MET	0	0.029	0.031	36.189	0.003	0.003	0.000	0.000	0.000	0.000
132	C	382	LYS	1	0.869	0.932	34.956	0.104	0.104	0.000	0.000	0.000	0.000
133	C	383	SER	0	-0.050	-0.027	37.787	-0.001	-0.001	0.000	0.000	0.000	0.000
134	C	384	LEU	0	-0.008	-0.009	39.737	0.001	0.001	0.000	0.000	0.000	0.000
135	C	385	LEU	0	-0.061	-0.029	42.304	0.001	0.001	0.000	0.000	0.000	0.000
136	C	386	ASN	0	-0.070	-0.053	41.082	-0.002	-0.002	0.000	0.000	0.000	0.000
137	C	387	ILE	0	-0.042	0.011	40.821	-0.002	-0.002	0.000	0.000	0.000	0.000
138	C	388	ASP	-1	-0.868	-0.935	44.957	-0.025	-0.025	0.000	0.000	0.000	0.000
139	C	389	PRO	0	-0.037	-0.025	48.430	0.004	0.004	0.000	0.000	0.000	0.000
140	C	390	HIS	0	-0.006	-0.015	50.098	0.006	0.006	0.000	0.000	0.000	0.000
141	C	391	SER	0	-0.023	0.013	47.670	0.002	0.002	0.000	0.000	0.000	0.000
142	C	392	SER	0	0.037	-0.005	46.985	0.002	0.002	0.000	0.000	0.000	0.000
143	C	393	ASP	-1	-0.886	-0.948	43.406	-0.016	-0.016	0.000	0.000	0.000	0.000
144	C	394	TYR	0	0.009	-0.001	43.277	0.002	0.002	0.000	0.000	0.000	0.000
145	C	395	LEU	0	-0.019	-0.018	44.337	0.004	0.004	0.000	0.000	0.000	0.000
146	C	396	ILE	0	-0.021	-0.014	39.899	0.007	0.007	0.000	0.000	0.000	0.000
147	C	397	ARG	1	0.841	0.904	34.148	0.026	0.026	0.000	0.000	0.000	0.000
148	C	398	LEU	0	0.001	0.002	39.783	0.005	0.005	0.000	0.000	0.000	0.000
149	C	399	ARG	1	0.892	0.942	40.662	-0.031	-0.031	0.000	0.000	0.000	0.000
150	C	400	ASP	-1	-0.768	-0.860	35.802	0.022	0.022	0.000	0.000	0.000	0.000
151	C	401	GLU	-1	-0.746	-0.814	36.395	0.037	0.037	0.000	0.000	0.000	0.000
152	C	402	GLN	0	-0.036	-0.012	37.509	-0.003	-0.003	0.000	0.000	0.000	0.000
153	C	403	SER	0	-0.054	-0.047	33.369	0.008	0.008	0.000	0.000	0.000	0.000
154	C	404	ILE	0	0.026	0.004	32.939	0.009	0.009	0.000	0.000	0.000	0.000
155	C	405	TYR	0	-0.060	-0.057	33.474	0.003	0.003	0.000	0.000	0.000	0.000
156	C	406	ASN	0	0.036	0.013	32.923	0.006	0.006	0.000	0.000	0.000	0.000
157	C	407	LEU	0	0.030	0.026	27.540	0.016	0.016	0.000	0.000	0.000	0.000
158	C	408	ILE	0	-0.032	0.005	30.200	0.008	0.008	0.000	0.000	0.000	0.000
159	C	409	LEU	0	0.006	0.012	32.267	0.007	0.007	0.000	0.000	0.000	0.000
160	C	410	ARG	1	0.830	0.912	24.303	-0.260	-0.260	0.000	0.000	0.000	0.000
161	C	411	THR	0	-0.006	-0.024	26.576	0.020	0.020	0.000	0.000	0.000	0.000
162	C	412	GLN	0	-0.037	-0.016	28.415	-0.002	-0.002	0.000	0.000	0.000	0.000
163	C	413	LEU	0	0.003	-0.007	30.587	0.008	0.008	0.000	0.000	0.000	0.000
164	C	414	TYR	0	-0.029	-0.001	21.015	0.021	0.021	0.000	0.000	0.000	0.000
165	C	415	PHE	0	-0.023	-0.021	26.118	0.015	0.015	0.000	0.000	0.000	0.000
166	C	416	GLU	-1	-0.885	-0.950	28.150	0.164	0.164	0.000	0.000	0.000	0.000
167	C	417	ALA	0	-0.060	-0.036	26.846	0.007	0.007	0.000	0.000	0.000	0.000
168	C	418	THR	0	0.000	-0.007	22.984	0.004	0.004	0.000	0.000	0.000	0.000
169	C	419	LEU	0	-0.044	-0.019	25.560	0.004	0.004	0.000	0.000	0.000	0.000
170	C	420	LYS	1	0.857	0.912	24.017	-0.426	-0.426	0.000	0.000	0.000	0.000
171	C	421	ASP	-1	-0.886	-0.917	29.372	0.170	0.170	0.000	0.000	0.000	0.000
172	C	422	GLU	-1	-0.918	-0.969	31.498	0.129	0.129	0.000	0.000	0.000	0.000
173	C	423	HIS	0	-0.010	-0.013	34.432	-0.017	-0.017	0.000	0.000	0.000	0.000
174	C	424	ASP	-1	-0.801	-0.893	29.108	0.070	0.070	0.000	0.000	0.000	0.000
175	C	425	LEU	0	-0.004	-0.005	31.067	-0.012	-0.012	0.000	0.000	0.000	0.000
176	C	426	GLU	-1	-0.847	-0.909	32.416	0.078	0.078	0.000	0.000	0.000	0.000
177	C	427	ARG	1	0.819	0.893	32.981	-0.020	-0.020	0.000	0.000	0.000	0.000
178	C	428	ALA	0	-0.004	0.004	29.855	-0.014	-0.014	0.000	0.000	0.000	0.000
179	C	429	LEU	0	0.033	0.012	31.700	-0.008	-0.008	0.000	0.000	0.000	0.000
180	C	430	THR	0	-0.068	-0.030	34.133	-0.011	-0.011	0.000	0.000	0.000	0.000
181	C	431	ARG	1	0.864	0.923	33.747	0.011	0.011	0.000	0.000	0.000	0.000
182	C	432	PRO	0	0.034	0.027	32.015	-0.006	-0.006	0.000	0.000	0.000	0.000
183	C	433	PHE	0	0.033	0.014	34.648	0.002	0.002	0.000	0.000	0.000	0.000
184	C	434	VAL	0	-0.021	-0.006	38.047	-0.003	-0.003	0.000	0.000	0.000	0.000
185	C	435	LYS	1	0.899	0.975	34.954	0.011	0.011	0.000	0.000	0.000	0.000
186	C	436	ARG	1	0.818	0.893	37.224	-0.107	-0.107	0.000	0.000	0.000	0.000
187	C	437	LEU	0	0.036	0.014	38.926	-0.001	-0.001	0.000	0.000	0.000	0.000
188	C	438	ASP	-1	-0.811	-0.872	40.203	0.010	0.010	0.000	0.000	0.000	0.000
189	C	439	HIS	1	0.710	0.803	37.517	-0.029	-0.029	0.000	0.000	0.000	0.000
190	C	440	ILE	0	0.038	0.015	41.794	0.002	0.002	0.000	0.000	0.000	0.000
191	C	441	TYR	0	0.016	0.006	44.629	-0.003	-0.003	0.000	0.000	0.000	0.000
192	C	442	TYR	0	-0.067	-0.023	43.586	-0.002	-0.002	0.000	0.000	0.000	0.000
193	C	443	LYS	1	0.742	0.837	43.339	-0.042	-0.042	0.000	0.000	0.000	0.000
194	C	444	SER	0	0.052	0.020	49.567	0.001	0.001	0.000	0.000	0.000	0.000
195	C	445	GLU	-1	-0.785	-0.890	49.943	0.060	0.060	0.000	0.000	0.000	0.000
196	C	446	ASN	0	-0.039	-0.021	49.532	0.002	0.002	0.000	0.000	0.000	0.000
197	C	447	LEU	0	0.030	0.008	46.373	0.004	0.004	0.000	0.000	0.000	0.000
198	C	448	ILE	0	0.042	0.027	45.125	0.004	0.004	0.000	0.000	0.000	0.000
199	C	449	LYS	1	0.917	0.960	44.543	-0.093	-0.093	0.000	0.000	0.000	0.000
200	C	450	ILE	0	-0.063	-0.009	44.005	0.007	0.007	0.000	0.000	0.000	0.000
201	C	451	MET	0	0.002	0.035	40.652	0.004	0.004	0.000	0.000	0.000	0.000
202	C	452	GLU	-1	-0.707	-0.797	40.122	0.114	0.114	0.000	0.000	0.000	0.000
203	C	453	THR	0	-0.019	-0.018	40.225	0.011	0.011	0.000	0.000	0.000	0.000
204	C	454	ALA	0	-0.035	-0.019	39.394	0.010	0.010	0.000	0.000	0.000	0.000
205	C	455	ALA	0	-0.032	-0.016	36.310	0.008	0.008	0.000	0.000	0.000	0.000
206	C	456	TRP	0	0.034	-0.003	35.544	0.019	0.019	0.000	0.000	0.000	0.000
207	C	457	ASN	0	-0.069	-0.031	36.627	0.006	0.006	0.000	0.000	0.000	0.000
208	C	458	ILE	0	-0.054	-0.019	31.508	0.009	0.009	0.000	0.000	0.000	0.000
209	C	459	ILE	0	-0.019	0.000	31.630	0.015	0.015	0.000	0.000	0.000	0.000
210	C	460	PRO	0	0.018	0.019	28.384	-0.004	-0.004	0.000	0.000	0.000	0.000
211	C	461	ALA	0	-0.011	-0.022	30.268	-0.010	-0.010	0.000	0.000	0.000	0.000
212	C	462	GLN	0	-0.076	-0.034	26.045	0.010	0.010	0.000	0.000	0.000	0.000
213	C	463	PHE	0	0.033	-0.003	30.567	-0.023	-0.023	0.000	0.000	0.000	0.000
214	C	464	LYS	1	0.852	0.945	29.289	-0.280	-0.280	0.000	0.000	0.000	0.000
215	C	465	SER	0	0.021	0.011	34.163	-0.007	-0.007	0.000	0.000	0.000	0.000
216	C	466	LYS	1	1.002	0.988	36.952	-0.121	-0.121	0.000	0.000	0.000	0.000
217	C	467	PHE	0	0.033	0.029	38.030	0.000	0.000	0.000	0.000	0.000	0.000
218	C	468	THR	0	-0.066	-0.028	40.207	0.000	0.000	0.000	0.000	0.000	0.000
219	C	469	SER	0	-0.009	-0.023	40.378	0.000	0.000	0.000	0.000	0.000	0.000
220	C	470	LYS	1	0.878	0.920	37.022	-0.208	-0.208	0.000	0.000	0.000	0.000
221	C	471	ASP	-1	-0.844	-0.907	40.463	0.183	0.183	0.000	0.000	0.000	0.000
222	C	472	GLN	0	0.019	0.012	43.414	-0.009	-0.009	0.000	0.000	0.000	0.000
223	C	473	LEU	0	0.000	0.005	41.296	-0.009	-0.009	0.000	0.000	0.000	0.000
224	C	474	ASP	-1	-0.866	-0.938	45.380	0.106	0.106	0.000	0.000	0.000	0.000
225	C	475	SER	0	-0.081	-0.022	48.847	-0.008	-0.008	0.000	0.000	0.000	0.000
226	C	476	ALA	0	0.012	-0.019	50.636	-0.001	-0.001	0.000	0.000	0.000	0.000
227	C	477	ASP	-1	-0.868	-0.934	52.144	0.076	0.076	0.000	0.000	0.000	0.000
228	C	478	TYR	0	-0.051	-0.014	42.307	0.003	0.003	0.000	0.000	0.000	0.000
229	C	479	VAL	0	0.040	0.005	47.383	0.001	0.001	0.000	0.000	0.000	0.000
230	C	480	ASP	-1	-0.745	-0.878	48.203	0.058	0.058	0.000	0.000	0.000	0.000
231	C	481	ASN	0	-0.038	-0.024	47.997	-0.003	-0.003	0.000	0.000	0.000	0.000
232	C	482	LEU	0	-0.074	-0.017	42.775	0.002	0.002	0.000	0.000	0.000	0.000
233	C	483	ILE	0	-0.049	-0.022	45.174	-0.002	-0.002	0.000	0.000	0.000	0.000
234	C	484	ASP	-1	-0.882	-0.954	47.109	0.053	0.053	0.000	0.000	0.000	0.000
235	C	485	GLY	0	0.064	0.052	45.570	0.000	0.000	0.000	0.000	0.000	0.000
236	C	486	LEU	0	-0.045	-0.039	40.493	-0.001	-0.001	0.000	0.000	0.000	0.000
237	C	487	SER	0	-0.075	-0.024	43.716	-0.006	-0.006	0.000	0.000	0.000	0.000
238	C	488	THR	0	0.023	0.020	46.811	-0.005	-0.005	0.000	0.000	0.000	0.000
239	C	489	ILE	0	-0.039	-0.011	40.514	-0.001	-0.001	0.000	0.000	0.000	0.000
240	C	490	LEU	0	-0.051	-0.036	40.554	-0.004	-0.004	0.000	0.000	0.000	0.000
241	C	491	SER	0	-0.077	-0.033	43.842	-0.007	-0.007	0.000	0.000	0.000	0.000
242	C	492	LYS	1	0.874	0.920	40.638	-0.083	-0.083	0.000	0.000	0.000	0.000
243	C	493	GLN	0	0.006	0.023	38.572	-0.010	-0.010	0.000	0.000	0.000	0.000
244	C	494	ASN	0	0.066	0.019	41.675	-0.001	-0.001	0.000	0.000	0.000	0.000
245	C	495	ASN	0	-0.035	-0.003	39.787	-0.002	-0.002	0.000	0.000	0.000	0.000
246	C	496	ILE	0	0.151	0.060	43.237	0.003	0.003	0.000	0.000	0.000	0.000
247	C	497	ALA	0	-0.033	-0.019	43.979	0.003	0.003	0.000	0.000	0.000	0.000
248	C	498	VAL	0	0.028	0.010	40.538	0.000	0.000	0.000	0.000	0.000	0.000
249	C	499	GLN	0	0.022	0.030	43.793	0.001	0.001	0.000	0.000	0.000	0.000
250	C	500	LYS	1	0.830	0.927	46.800	0.009	0.009	0.000	0.000	0.000	0.000
251	C	501	ARG	1	0.852	0.935	43.802	0.006	0.006	0.000	0.000	0.000	0.000
252	C	502	ALA	0	0.029	0.011	45.264	0.002	0.002	0.000	0.000	0.000	0.000
253	C	503	ILE	0	0.066	0.041	46.816	0.001	0.001	0.000	0.000	0.000	0.000
254	C	504	LEU	0	-0.032	-0.019	49.828	0.001	0.001	0.000	0.000	0.000	0.000
255	C	505	TYR	0	-0.052	-0.071	43.461	-0.003	-0.003	0.000	0.000	0.000	0.000
256	C	506	ASN	0	0.033	0.008	49.018	0.000	0.000	0.000	0.000	0.000	0.000
257	C	507	ILE	0	0.001	0.008	51.142	0.001	0.001	0.000	0.000	0.000	0.000
258	C	508	TYR	0	-0.005	-0.001	51.264	-0.002	-0.002	0.000	0.000	0.000	0.000
259	C	509	TYR	0	-0.028	-0.039	50.149	0.000	0.000	0.000	0.000	0.000	0.000
260	C	510	THR	0	-0.005	-0.014	52.277	0.003	0.003	0.000	0.000	0.000	0.000
261	C	511	ALA	0	-0.015	-0.005	55.201	0.000	0.000	0.000	0.000	0.000	0.000
262	C	512	LEU	0	-0.097	-0.044	53.098	-0.002	-0.002	0.000	0.000	0.000	0.000
263	C	513	ASN	0	-0.072	-0.040	52.670	0.000	0.000	0.000	0.000	0.000	0.000
264	C	514	LYS	1	0.884	0.953	54.260	-0.052	-0.052	0.000	0.000	0.000	0.000
265	C	515	ASP	-1	-0.858	-0.903	58.473	0.034	0.034	0.000	0.000	0.000	0.000
266	C	516	PHE	0	0.011	-0.013	60.981	0.000	0.000	0.000	0.000	0.000	0.000
267	C	517	GLN	0	0.011	-0.003	62.348	-0.002	-0.002	0.000	0.000	0.000	0.000
268	C	518	THR	0	0.058	0.024	58.101	-0.001	-0.001	0.000	0.000	0.000	0.000
269	C	519	ALA	0	0.001	0.000	58.282	-0.001	-0.001	0.000	0.000	0.000	0.000
270	C	520	LYS	1	0.814	0.894	59.283	-0.018	-0.018	0.000	0.000	0.000	0.000
271	C	521	ASP	-1	-0.860	-0.926	61.448	0.026	0.026	0.000	0.000	0.000	0.000
272	C	522	MET	0	-0.010	0.001	53.095	-0.001	-0.001	0.000	0.000	0.000	0.000
273	C	523	LEU	0	-0.026	-0.004	57.276	-0.002	-0.002	0.000	0.000	0.000	0.000
274	C	524	LEU	0	-0.048	-0.020	58.819	-0.003	-0.003	0.000	0.000	0.000	0.000
275	C	525	THR	0	-0.026	-0.021	58.334	-0.001	-0.001	0.000	0.000	0.000	0.000
276	C	526	SER	0	-0.051	-0.047	54.795	0.001	0.001	0.000	0.000	0.000	0.000
277	C	527	GLN	0	-0.105	-0.038	55.650	-0.004	-0.004	0.000	0.000	0.000	0.000
278	C	528	VAL	0	0.005	0.008	53.075	-0.002	-0.002	0.000	0.000	0.000	0.000
279	C	529	GLN	0	0.031	0.002	56.235	-0.002	-0.002	0.000	0.000	0.000	0.000
280	C	530	THR	0	0.028	0.002	57.204	-0.003	-0.003	0.000	0.000	0.000	0.000
281	C	531	ASN	0	-0.011	-0.013	52.465	-0.002	-0.002	0.000	0.000	0.000	0.000
282	C	532	ILE	0	0.037	0.023	53.097	-0.004	-0.004	0.000	0.000	0.000	0.000
283	C	533	ASN	0	-0.008	-0.001	53.560	-0.004	-0.004	0.000	0.000	0.000	0.000
284	C	534	GLN	0	0.020	0.004	52.925	-0.005	-0.005	0.000	0.000	0.000	0.000
285	C	535	PHE	0	-0.044	-0.040	46.960	-0.002	-0.002	0.000	0.000	0.000	0.000
286	C	536	ASP	-1	-0.793	-0.871	46.174	-0.040	-0.040	0.000	0.000	0.000	0.000
287	C	537	SER	0	-0.007	-0.007	47.642	0.004	0.004	0.000	0.000	0.000	0.000
288	C	538	SER	0	0.034	0.023	45.785	0.006	0.006	0.000	0.000	0.000	0.000
289	C	539	LEU	0	0.023	-0.009	45.228	0.005	0.005	0.000	0.000	0.000	0.000
290	C	540	GLN	0	-0.012	-0.001	48.966	0.003	0.003	0.000	0.000	0.000	0.000
291	C	541	ILE	0	-0.030	0.000	49.872	0.003	0.003	0.000	0.000	0.000	0.000
292	C	542	LEU	0	-0.024	-0.014	47.462	0.003	0.003	0.000	0.000	0.000	0.000
293	C	543	PHE	0	0.048	0.013	51.005	0.004	0.004	0.000	0.000	0.000	0.000
294	C	544	ASN	0	0.021	-0.004	54.127	0.003	0.003	0.000	0.000	0.000	0.000
295	C	545	ARG	1	0.834	0.916	50.243	0.001	0.001	0.000	0.000	0.000	0.000
296	C	546	VAL	0	0.003	0.001	53.087	0.002	0.002	0.000	0.000	0.000	0.000
297	C	547	VAL	0	-0.010	0.006	55.667	0.002	0.002	0.000	0.000	0.000	0.000
298	C	548	VAL	0	0.018	-0.003	57.856	0.001	0.001	0.000	0.000	0.000	0.000
299	C	549	GLN	0	0.007	-0.006	55.123	0.002	0.002	0.000	0.000	0.000	0.000
300	C	550	LEU	0	-0.001	0.014	58.547	0.002	0.002	0.000	0.000	0.000	0.000
301	C	551	GLY	0	0.021	0.009	60.998	0.001	0.001	0.000	0.000	0.000	0.000
302	C	552	LEU	0	-0.028	-0.017	59.549	0.000	0.000	0.000	0.000	0.000	0.000
303	C	553	SER	0	-0.021	-0.020	60.712	0.000	0.000	0.000	0.000	0.000	0.000
304	C	554	ALA	0	0.053	0.031	63.123	0.001	0.001	0.000	0.000	0.000	0.000
305	C	555	PHE	0	0.031	-0.009	65.931	0.000	0.000	0.000	0.000	0.000	0.000
306	C	556	LYS	1	0.890	0.956	60.146	-0.021	-0.021	0.000	0.000	0.000	0.000
307	C	557	LEU	0	-0.038	-0.015	65.989	0.001	0.001	0.000	0.000	0.000	0.000
308	C	558	CYS	0	-0.052	-0.004	68.824	0.000	0.000	0.000	0.000	0.000	0.000
309	C	559	LEU	0	0.017	0.030	68.984	0.000	0.000	0.000	0.000	0.000	0.000
310	C	560	ILE	0	0.003	-0.014	70.799	-0.001	-0.001	0.000	0.000	0.000	0.000
311	C	561	GLU	-1	-0.847	-0.931	72.270	0.009	0.009	0.000	0.000	0.000	0.000
312	C	562	GLU	-1	-0.803	-0.875	68.672	0.013	0.013	0.000	0.000	0.000	0.000
313	C	563	CYS	0	-0.027	0.005	66.837	-0.002	-0.002	0.000	0.000	0.000	0.000
314	C	564	HIS	0	-0.021	-0.029	68.088	-0.001	-0.001	0.000	0.000	0.000	0.000
315	C	565	GLN	0	-0.052	-0.037	69.611	-0.002	-0.002	0.000	0.000	0.000	0.000
316	C	566	ILE	0	-0.033	0.003	63.524	-0.001	-0.001	0.000	0.000	0.000	0.000
317	C	567	LEU	0	0.023	0.002	62.996	-0.002	-0.002	0.000	0.000	0.000	0.000
318	C	568	ASN	0	-0.054	-0.015	65.456	-0.002	-0.002	0.000	0.000	0.000	0.000
319	C	569	ASP	-1	-0.864	-0.937	64.391	-0.009	-0.009	0.000	0.000	0.000	0.000
320	C	570	LEU	0	0.005	0.005	59.224	-0.002	-0.002	0.000	0.000	0.000	0.000
321	C	571	LEU	0	-0.022	-0.020	62.729	-0.002	-0.002	0.000	0.000	0.000	0.000
322	C	572	SER	0	-0.038	0.019	65.008	-0.001	-0.001	0.000	0.000	0.000	0.000
323	C	573	SER	0	0.017	0.005	61.032	-0.003	-0.003	0.000	0.000	0.000	0.000
324	C	574	SER	0	-0.037	-0.051	63.918	0.001	0.001	0.000	0.000	0.000	0.000
325	C	575	HIS	0	0.051	0.039	59.163	0.003	0.003	0.000	0.000	0.000	0.000
326	C	576	LEU	0	0.034	0.030	58.878	-0.001	-0.001	0.000	0.000	0.000	0.000
327	C	577	ARG	1	0.968	0.982	55.233	0.023	0.023	0.000	0.000	0.000	0.000
328	C	578	GLU	-1	-0.842	-0.906	54.716	-0.040	-0.040	0.000	0.000	0.000	0.000
329	C	579	ILE	0	-0.020	0.003	54.020	-0.001	-0.001	0.000	0.000	0.000	0.000
330	C	580	LEU	0	0.031	0.013	54.682	0.002	0.002	0.000	0.000	0.000	0.000
331	C	581	GLY	0	0.022	0.014	50.951	0.002	0.002	0.000	0.000	0.000	0.000
332	C	582	GLN	0	-0.032	0.010	50.423	0.002	0.002	0.000	0.000	0.000	0.000
333	C	583	GLN	0	-0.037	-0.056	51.384	-0.001	-0.001	0.000	0.000	0.000	0.000
334	C	584	SER	0	-0.010	-0.004	50.726	-0.001	-0.001	0.000	0.000	0.000	0.000
335	C	585	LEU	0	0.118	0.054	44.146	-0.002	-0.002	0.000	0.000	0.000	0.000
336	C	586	HIS	0	0.093	0.033	48.499	-0.005	-0.005	0.000	0.000	0.000	0.000
337	C	587	ARG	1	0.937	0.974	49.552	0.035	0.035	0.000	0.000	0.000	0.000
338	C	588	ILE	0	-0.007	-0.002	48.297	-0.002	-0.002	0.000	0.000	0.000	0.000
339	C	589	SER	0	0.026	0.022	46.251	-0.004	-0.004	0.000	0.000	0.000	0.000
340	C	590	LEU	0	-0.048	-0.019	47.919	-0.006	-0.006	0.000	0.000	0.000	0.000
341	C	591	ASN	0	-0.102	-0.067	50.501	-0.003	-0.003	0.000	0.000	0.000	0.000
342	C	592	SER	0	-0.002	0.003	47.219	0.000	0.000	0.000	0.000	0.000	0.000
343	C	593	SER	0	-0.042	-0.001	46.102	-0.006	-0.006	0.000	0.000	0.000	0.000
344	C	594	ASN	0	0.027	0.006	43.472	0.006	0.006	0.000	0.000	0.000	0.000
345	C	595	ASN	0	0.041	-0.009	40.895	0.000	0.000	0.000	0.000	0.000	0.000
346	C	596	ALA	0	-0.023	0.002	39.874	0.004	0.004	0.000	0.000	0.000	0.000
347	C	597	SER	0	0.095	0.047	40.887	-0.001	-0.001	0.000	0.000	0.000	0.000
348	C	598	ALA	0	-0.051	-0.015	43.527	0.007	0.007	0.000	0.000	0.000	0.000
349	C	599	ASP	-1	-0.817	-0.899	38.332	-0.092	-0.092	0.000	0.000	0.000	0.000
350	C	600	GLU	-1	-0.924	-0.960	41.736	-0.081	-0.081	0.000	0.000	0.000	0.000
351	C	601	ARG	1	0.891	0.935	44.085	0.061	0.061	0.000	0.000	0.000	0.000
352	C	602	ALA	0	-0.026	-0.017	43.355	0.006	0.006	0.000	0.000	0.000	0.000
353	C	603	ARG	1	0.803	0.883	35.871	0.086	0.086	0.000	0.000	0.000	0.000
354	C	604	GLN	0	-0.063	-0.020	43.319	0.009	0.009	0.000	0.000	0.000	0.000
355	C	605	CYS	0	-0.104	-0.036	46.268	0.004	0.004	0.000	0.000	0.000	0.000
356	C	606	LEU	0	0.024	0.006	46.013	0.000	0.000	0.000	0.000	0.000	0.000
357	C	607	PRO	0	0.023	0.017	43.969	-0.002	-0.002	0.000	0.000	0.000	0.000
358	C	608	TYR	0	0.029	0.006	46.615	0.002	0.002	0.000	0.000	0.000	0.000
359	C	609	HIS	0	0.047	0.039	43.692	-0.001	-0.001	0.000	0.000	0.000	0.000
360	C	610	GLN	0	-0.035	-0.006	45.023	-0.001	-0.001	0.000	0.000	0.000	0.000
361	C	611	HIS	0	-0.060	-0.033	49.527	0.000	0.000	0.000	0.000	0.000	0.000
362	C	612	ILE	0	0.004	0.008	52.724	0.003	0.003	0.000	0.000	0.000	0.000
363	C	613	ASN	0	-0.020	-0.030	56.132	-0.004	-0.004	0.000	0.000	0.000	0.000
364	C	614	LEU	0	0.045	0.002	57.886	0.001	0.001	0.000	0.000	0.000	0.000
365	C	615	ASP	-1	-0.828	-0.899	60.877	-0.007	-0.007	0.000	0.000	0.000	0.000
366	C	616	LEU	0	-0.035	-0.013	60.919	0.001	0.001	0.000	0.000	0.000	0.000
367	C	617	ILE	0	0.032	0.012	59.033	0.001	0.001	0.000	0.000	0.000	0.000
368	C	618	ASP	-1	-0.815	-0.871	63.683	-0.008	-0.008	0.000	0.000	0.000	0.000
369	C	619	VAL	0	0.023	0.007	66.383	0.000	0.000	0.000	0.000	0.000	0.000
370	C	620	VAL	0	0.015	0.026	65.607	0.001	0.001	0.000	0.000	0.000	0.000
371	C	621	PHE	0	0.073	0.036	67.258	0.001	0.001	0.000	0.000	0.000	0.000
372	C	622	LEU	0	-0.032	-0.008	69.094	0.000	0.000	0.000	0.000	0.000	0.000
373	C	623	THR	0	0.009	-0.012	71.666	0.000	0.000	0.000	0.000	0.000	0.000
374	C	624	CYS	0	-0.054	-0.026	70.560	0.001	0.001	0.000	0.000	0.000	0.000
375	C	625	SER	0	-0.027	-0.030	72.402	0.000	0.000	0.000	0.000	0.000	0.000
376	C	626	LEU	0	-0.043	-0.009	74.932	-0.001	-0.001	0.000	0.000	0.000	0.000
377	C	627	LEU	0	0.022	0.006	75.583	0.000	0.000	0.000	0.000	0.000	0.000
378	C	628	ILE	0	-0.015	0.003	74.637	0.000	0.000	0.000	0.000	0.000	0.000
379	C	629	GLU	-1	-0.861	-0.941	76.972	-0.005	-0.005	0.000	0.000	0.000	0.000
380	C	630	ILE	0	0.007	0.017	80.301	-0.001	-0.001	0.000	0.000	0.000	0.000
381	C	631	PRO	0	0.001	0.037	82.212	-0.001	-0.001	0.000	0.000	0.000	0.000
382	C	632	ARG	1	0.933	0.956	79.433	-0.003	-0.003	0.000	0.000	0.000	0.000
383	C	633	MET	0	-0.032	-0.006	83.887	-0.001	-0.001	0.000	0.000	0.000	0.000
384	C	634	THR	0	0.029	-0.007	85.854	-0.001	-0.001	0.000	0.000	0.000	0.000
385	C	635	ALA	0	-0.005	0.003	88.637	0.000	0.000	0.000	0.000	0.000	0.000
386	C	636	PHE	0	-0.001	0.005	88.168	0.000	0.000	0.000	0.000	0.000	0.000
387	C	637	TYR	0	-0.030	-0.029	86.134	0.000	0.000	0.000	0.000	0.000	0.000
388	C	638	SER	0	-0.050	-0.010	91.396	0.000	0.000	0.000	0.000	0.000	0.000
389	C	639	GLY	0	-0.012	-0.010	93.730	0.000	0.000	0.000	0.000	0.000	0.000
390	C	640	ILE	0	-0.018	-0.009	92.213	0.000	0.000	0.000	0.000	0.000	0.000
391	C	641	LYS	1	0.815	0.877	90.840	0.004	0.004	0.000	0.000	0.000	0.000
392	C	642	VAL	0	0.080	0.055	90.539	0.000	0.000	0.000	0.000	0.000	0.000
393	C	643	LYS	1	0.866	0.924	85.131	-0.005	-0.005	0.000	0.000	0.000	0.000
394	C	644	ARG	1	0.841	0.921	82.753	0.004	0.004	0.000	0.000	0.000	0.000
395	C	645	ILE	0	0.064	0.035	83.047	-0.001	-0.001	0.000	0.000	0.000	0.000
396	C	646	PRO	0	-0.029	0.015	79.856	0.000	0.000	0.000	0.000	0.000	0.000
397	C	647	TYR	0	0.015	-0.014	79.352	-0.001	-0.001	0.000	0.000	0.000	0.000
398	C	648	SER	0	-0.013	-0.012	76.316	-0.001	-0.001	0.000	0.000	0.000	0.000
399	C	649	PRO	0	0.004	0.015	71.945	-0.001	-0.001	0.000	0.000	0.000	0.000
400	C	650	LYS	1	0.844	0.910	67.230	0.021	0.021	0.000	0.000	0.000	0.000
401	C	651	SER	0	0.034	0.023	71.755	0.000	0.000	0.000	0.000	0.000	0.000
402	C	652	ILE	0	0.110	0.041	74.343	-0.001	-0.001	0.000	0.000	0.000	0.000
403	C	653	ARG	1	0.887	0.938	76.086	0.008	0.008	0.000	0.000	0.000	0.000
404	C	654	ARG	1	0.907	0.946	76.067	0.013	0.013	0.000	0.000	0.000	0.000
405	C	655	SER	0	-0.024	-0.011	75.249	-0.001	-0.001	0.000	0.000	0.000	0.000
406	C	656	LEU	0	0.015	0.006	77.385	0.000	0.000	0.000	0.000	0.000	0.000
407	C	657	GLU	-1	-0.871	-0.927	80.672	-0.011	-0.011	0.000	0.000	0.000	0.000
408	C	658	HIS	0	-0.057	-0.045	76.729	0.000	0.000	0.000	0.000	0.000	0.000
409	C	659	TYR	0	0.036	0.014	78.833	0.000	0.000	0.000	0.000	0.000	0.000
410	C	660	ASP	-1	-0.866	-0.931	81.207	-0.007	-0.007	0.000	0.000	0.000	0.000
411	C	661	LYS	1	0.855	0.937	83.141	0.013	0.013	0.000	0.000	0.000	0.000
412	C	662	LEU	0	-0.029	0.015	79.449	-0.001	-0.001	0.000	0.000	0.000	0.000
413	C	663	SER	0	-0.012	-0.013	83.504	0.000	0.000	0.000	0.000	0.000	0.000
414	C	664	PHE	0	-0.017	-0.005	80.925	0.001	0.001	0.000	0.000	0.000	0.000
415	C	665	GLN	0	0.008	0.000	82.922	0.001	0.001	0.000	0.000	0.000	0.000
416	C	666	GLY	0	0.013	0.017	81.086	0.000	0.000	0.000	0.000	0.000	0.000
417	C	667	PRO	0	-0.011	-0.013	80.913	0.000	0.000	0.000	0.000	0.000	0.000
418	C	668	PRO	0	-0.025	-0.008	77.161	-0.001	-0.001	0.000	0.000	0.000	0.000
419	C	669	GLU	-1	-0.902	-0.947	73.971	-0.005	-0.005	0.000	0.000	0.000	0.000
420	C	670	THR	0	-0.056	-0.050	70.904	0.001	0.001	0.000	0.000	0.000	0.000
421	C	671	LEU	0	0.063	0.015	66.868	0.001	0.001	0.000	0.000	0.000	0.000
422	C	672	ARG	1	0.836	0.876	68.039	0.012	0.012	0.000	0.000	0.000	0.000
423	C	673	ASP	-1	-0.819	-0.879	73.146	-0.009	-0.009	0.000	0.000	0.000	0.000
424	C	674	TYR	0	-0.001	0.003	73.985	0.001	0.001	0.000	0.000	0.000	0.000
425	C	675	VAL	0	0.001	-0.008	72.811	0.001	0.001	0.000	0.000	0.000	0.000
426	C	676	LEU	0	-0.033	-0.001	76.062	0.001	0.001	0.000	0.000	0.000	0.000
427	C	677	PHE	0	-0.007	-0.010	78.740	0.000	0.000	0.000	0.000	0.000	0.000
428	C	678	ALA	0	-0.001	0.008	78.653	0.001	0.001	0.000	0.000	0.000	0.000
429	C	679	ALA	0	0.017	0.007	79.935	0.001	0.001	0.000	0.000	0.000	0.000
430	C	680	LYS	1	0.863	0.916	81.695	0.007	0.007	0.000	0.000	0.000	0.000
431	C	681	SER	0	-0.038	-0.025	83.749	0.000	0.000	0.000	0.000	0.000	0.000
432	C	682	MET	0	-0.032	-0.019	81.980	0.000	0.000	0.000	0.000	0.000	0.000
433	C	683	GLN	0	-0.079	-0.038	85.050	0.000	0.000	0.000	0.000	0.000	0.000
434	C	684	LYS	1	0.925	0.957	87.792	0.002	0.002	0.000	0.000	0.000	0.000
435	C	685	GLY	0	0.024	0.021	88.750	0.000	0.000	0.000	0.000	0.000	0.000
436	C	686	ASN	0	-0.071	-0.020	87.904	0.001	0.001	0.000	0.000	0.000	0.000
437	C	687	TRP	0	0.060	0.030	83.206	-0.001	-0.001	0.000	0.000	0.000	0.000
438	C	688	ARG	1	0.904	0.952	83.705	-0.011	-0.011	0.000	0.000	0.000	0.000
439	C	689	ASP	-1	-0.807	-0.884	83.371	0.004	0.004	0.000	0.000	0.000	0.000
440	C	690	SER	0	-0.029	-0.020	81.578	0.000	0.000	0.000	0.000	0.000	0.000
441	C	691	VAL	0	0.039	0.006	78.749	0.000	0.000	0.000	0.000	0.000	0.000
442	C	692	LYS	1	0.860	0.920	78.398	-0.005	-0.005	0.000	0.000	0.000	0.000
443	C	693	TYR	0	0.020	-0.001	78.248	0.000	0.000	0.000	0.000	0.000	0.000
444	C	694	LEU	0	0.022	0.000	74.900	-0.001	-0.001	0.000	0.000	0.000	0.000
445	C	695	ARG	1	0.875	0.934	73.981	-0.013	-0.013	0.000	0.000	0.000	0.000
446	C	696	GLU	-1	-0.906	-0.932	73.686	0.005	0.005	0.000	0.000	0.000	0.000
447	C	697	ILE	0	-0.103	-0.034	69.423	-0.001	-0.001	0.000	0.000	0.000	0.000
448	C	698	LYS	1	1.021	0.993	66.787	0.002	0.002	0.000	0.000	0.000	0.000
449	C	699	SER	0	-0.009	-0.015	65.185	0.001	0.001	0.000	0.000	0.000	0.000
450	C	700	TRP	0	-0.020	-0.009	65.161	0.001	0.001	0.000	0.000	0.000	0.000
451	C	701	ALA	0	0.032	0.013	65.066	0.002	0.002	0.000	0.000	0.000	0.000
452	C	702	LEU	0	-0.053	-0.021	59.694	0.001	0.001	0.000	0.000	0.000	0.000
453	C	703	LEU	0	-0.024	-0.005	61.177	0.001	0.001	0.000	0.000	0.000	0.000
454	C	704	PRO	0	0.040	0.008	60.133	0.000	0.000	0.000	0.000	0.000	0.000
455	C	705	ASN	0	0.016	0.003	62.999	0.001	0.001	0.000	0.000	0.000	0.000
456	C	706	MET	0	0.007	0.016	66.255	-0.001	-0.001	0.000	0.000	0.000	0.000
457	C	707	GLU	-1	-0.856	-0.935	68.246	0.018	0.018	0.000	0.000	0.000	0.000
458	C	708	THR	0	-0.015	-0.010	69.748	-0.001	-0.001	0.000	0.000	0.000	0.000
459	C	709	VAL	0	0.012	-0.002	68.219	-0.001	-0.001	0.000	0.000	0.000	0.000
460	C	710	LEU	0	0.020	0.028	71.530	-0.002	-0.002	0.000	0.000	0.000	0.000
461	C	711	ASN	0	0.002	0.005	73.800	-0.002	-0.002	0.000	0.000	0.000	0.000
462	C	712	SER	0	0.047	0.017	73.735	0.000	0.000	0.000	0.000	0.000	0.000
463	C	713	LEU	0	-0.025	-0.014	71.885	-0.001	-0.001	0.000	0.000	0.000	0.000
464	C	714	THR	0	-0.071	-0.051	76.058	-0.001	-0.001	0.000	0.000	0.000	0.000
465	C	715	GLU	-1	-0.828	-0.905	78.992	0.017	0.017	0.000	0.000	0.000	0.000
466	C	716	ARG	1	0.758	0.867	77.467	-0.011	-0.011	0.000	0.000	0.000	0.000
467	C	717	VAL	0	0.020	-0.001	78.400	-0.001	-0.001	0.000	0.000	0.000	0.000
468	C	718	GLN	0	-0.006	0.016	80.977	-0.001	-0.001	0.000	0.000	0.000	0.000
469	C	719	VAL	0	0.017	0.009	82.853	-0.001	-0.001	0.000	0.000	0.000	0.000
470	C	720	GLU	-1	-0.748	-0.855	80.709	0.006	0.006	0.000	0.000	0.000	0.000
471	C	721	SER	0	-0.057	-0.031	83.992	-0.001	-0.001	0.000	0.000	0.000	0.000
472	C	722	LEU	0	0.037	0.029	85.922	-0.001	-0.001	0.000	0.000	0.000	0.000
473	C	723	LYS	1	0.834	0.897	83.809	-0.007	-0.007	0.000	0.000	0.000	0.000
474	C	724	THR	0	-0.057	-0.051	85.890	-0.001	-0.001	0.000	0.000	0.000	0.000
475	C	725	TYR	0	0.034	0.027	88.480	-0.001	-0.001	0.000	0.000	0.000	0.000
476	C	726	PHE	0	0.003	0.010	91.436	-0.001	-0.001	0.000	0.000	0.000	0.000
477	C	727	PHE	0	-0.025	-0.022	87.701	-0.001	-0.001	0.000	0.000	0.000	0.000
478	C	728	SER	0	0.028	0.014	91.867	0.000	0.000	0.000	0.000	0.000	0.000
479	C	729	PHE	0	-0.032	-0.021	93.213	-0.001	-0.001	0.000	0.000	0.000	0.000
480	C	730	LYS	1	0.880	0.945	94.362	-0.001	-0.001	0.000	0.000	0.000	0.000
481	C	731	ARG	1	0.865	0.944	95.595	0.001	0.001	0.000	0.000	0.000	0.000
482	C	732	PHE	0	0.019	0.006	99.085	0.000	0.000	0.000	0.000	0.000	0.000
483	C	733	TYR	0	-0.031	0.005	99.593	0.000	0.000	0.000	0.000	0.000	0.000
484	C	734	SER	0	0.064	0.043	102.511	0.000	0.000	0.000	0.000	0.000	0.000
485	C	735	SER	0	-0.042	-0.041	103.717	0.000	0.000	0.000	0.000	0.000	0.000
486	C	736	PHE	0	-0.003	0.003	98.258	0.000	0.000	0.000	0.000	0.000	0.000
487	C	737	SER	0	0.018	-0.005	100.237	0.000	0.000	0.000	0.000	0.000	0.000
488	C	738	VAL	0	0.063	0.023	95.731	0.000	0.000	0.000	0.000	0.000	0.000
489	C	739	ALA	0	0.059	0.043	96.564	0.000	0.000	0.000	0.000	0.000	0.000
490	C	740	LYS	1	0.988	0.994	97.093	-0.007	-0.007	0.000	0.000	0.000	0.000
491	C	741	LEU	0	-0.020	-0.010	94.548	0.000	0.000	0.000	0.000	0.000	0.000
492	C	742	ALA	0	0.041	0.022	92.692	0.000	0.000	0.000	0.000	0.000	0.000
493	C	743	GLU	-1	-0.919	-0.957	92.099	0.011	0.011	0.000	0.000	0.000	0.000
494	C	744	LEU	0	-0.077	-0.038	92.391	0.000	0.000	0.000	0.000	0.000	0.000
495	C	745	PHE	0	-0.034	-0.035	88.512	-0.001	-0.001	0.000	0.000	0.000	0.000
496	C	746	ASP	-1	-0.850	-0.911	87.207	0.014	0.014	0.000	0.000	0.000	0.000
497	C	747	LEU	0	-0.069	-0.031	85.323	0.001	0.001	0.000	0.000	0.000	0.000
498	C	748	PRO	0	0.052	0.017	87.656	0.000	0.000	0.000	0.000	0.000	0.000
499	C	749	GLU	-1	-0.822	-0.929	90.539	0.013	0.013	0.000	0.000	0.000	0.000
500	C	750	ASN	0	-0.048	-0.021	90.115	-0.001	-0.001	0.000	0.000	0.000	0.000
501	C	751	LYS	1	0.946	0.982	83.014	-0.016	-0.016	0.000	0.000	0.000	0.000
502	C	752	VAL	0	-0.042	-0.005	88.921	-0.001	-0.001	0.000	0.000	0.000	0.000
503	C	753	VAL	0	0.025	-0.003	91.569	-0.001	-0.001	0.000	0.000	0.000	0.000
504	C	754	GLU	-1	-0.897	-0.935	86.843	0.013	0.013	0.000	0.000	0.000	0.000
505	C	755	VAL	0	0.003	0.013	86.608	-0.001	-0.001	0.000	0.000	0.000	0.000
506	C	756	LEU	0	-0.030	-0.014	89.271	-0.001	-0.001	0.000	0.000	0.000	0.000
507	C	757	GLN	0	0.008	0.007	92.587	0.000	0.000	0.000	0.000	0.000	0.000
508	C	758	SER	0	-0.012	-0.021	88.690	-0.001	-0.001	0.000	0.000	0.000	0.000
509	C	759	VAL	0	0.011	-0.006	88.261	-0.001	-0.001	0.000	0.000	0.000	0.000
510	C	760	ILE	0	-0.062	-0.038	90.518	-0.001	-0.001	0.000	0.000	0.000	0.000
511	C	761	ALA	0	-0.010	-0.003	92.690	-0.001	-0.001	0.000	0.000	0.000	0.000
512	C	762	GLU	-1	-0.879	-0.924	86.702	0.006	0.006	0.000	0.000	0.000	0.000
513	C	763	LEU	0	-0.122	-0.084	88.417	-0.001	-0.001	0.000	0.000	0.000	0.000
514	C	764	GLU	-1	-0.939	-0.956	92.137	0.002	0.002	0.000	0.000	0.000	0.000
515	C	765	ILE	0	-0.021	-0.002	93.192	-0.001	-0.001	0.000	0.000	0.000	0.000
516	C	766	PRO	0	-0.036	-0.004	97.140	0.001	0.001	0.000	0.000	0.000	0.000
517	C	767	ALA	0	-0.010	-0.027	98.410	0.000	0.000	0.000	0.000	0.000	0.000
518	C	768	LYS	1	0.898	0.945	100.330	-0.005	-0.005	0.000	0.000	0.000	0.000
519	C	769	LEU	0	0.014	0.008	97.404	0.000	0.000	0.000	0.000	0.000	0.000
520	C	770	ASN	0	-0.079	-0.044	101.391	0.000	0.000	0.000	0.000	0.000	0.000
521	C	771	ASP	-1	-0.815	-0.930	99.162	0.010	0.010	0.000	0.000	0.000	0.000
522	C	772	GLU	-1	-0.926	-0.947	101.510	0.010	0.010	0.000	0.000	0.000	0.000
523	C	773	LYS	1	0.929	0.963	104.594	-0.008	-0.008	0.000	0.000	0.000	0.000
524	C	774	THR	0	-0.029	-0.004	99.913	0.000	0.000	0.000	0.000	0.000	0.000
525	C	775	ILE	0	-0.036	-0.012	101.821	0.000	0.000	0.000	0.000	0.000	0.000
526	C	776	PHE	0	-0.001	-0.003	96.517	0.000	0.000	0.000	0.000	0.000	0.000
527	C	777	VAL	0	-0.025	-0.018	101.771	0.000	0.000	0.000	0.000	0.000	0.000
528	C	778	VAL	0	-0.005	-0.016	99.808	0.000	0.000	0.000	0.000	0.000	0.000
529	C	779	GLU	-1	-0.876	-0.942	102.601	0.000	0.000	0.000	0.000	0.000	0.000
530	C	780	LYS	1	0.868	0.960	104.048	-0.003	-0.003	0.000	0.000	0.000	0.000
531	C	781	GLY	0	0.066	0.040	102.786	0.000	0.000	0.000	0.000	0.000	0.000
532	C	782	ASP	-1	-0.854	-0.963	101.057	-0.001	-0.001	0.000	0.000	0.000	0.000
533	C	783	GLU	-1	-0.900	-0.901	95.807	-0.004	-0.004	0.000	0.000	0.000	0.000
534	C	784	ILE	0	0.048	0.000	100.027	0.000	0.000	0.000	0.000	0.000	0.000
535	C	785	THR	0	0.061	0.034	102.963	0.000	0.000	0.000	0.000	0.000	0.000
536	C	786	LYS	1	0.823	0.895	101.318	0.000	0.000	0.000	0.000	0.000	0.000
537	C	787	LEU	0	-0.026	-0.012	100.575	0.000	0.000	0.000	0.000	0.000	0.000
538	C	788	GLU	-1	-0.887	-0.947	104.521	-0.003	-0.003	0.000	0.000	0.000	0.000
539	C	789	GLU	-1	-0.848	-0.905	106.471	0.000	0.000	0.000	0.000	0.000	0.000
540	C	790	ALA	0	-0.049	-0.032	104.732	0.000	0.000	0.000	0.000	0.000	0.000
541	C	791	MET	0	-0.056	-0.028	106.850	0.000	0.000	0.000	0.000	0.000	0.000
542	C	792	VAL	0	-0.025	0.002	109.302	0.000	0.000	0.000	0.000	0.000	0.000
543	C	793	LYS	1	0.898	0.961	107.666	0.001	0.001	0.000	0.000	0.000	0.000
544	C	794	LEU	0	-0.012	-0.001	107.613	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)