FMO DATABASE

FMODB ID: 1NZ1Z

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	OptH
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	-10877439.077654
FMO2-HF: Nuclear repulsion	10658615.202426
FMO2-HF: Total energy	-218823.875228
FMO2-MP2: Total energy	-219469.889999

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.
-22.082	-16.603	5.226	-4.036	-6.67	0.016

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 : -0.014

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	-0.909	-0.919	3.564	-1.624	1.208	0.017	-1.271	-1.579	0.006
4	C	254	PHE	0	-0.029	-0.017	3.404	-0.937	-0.155	0.025	-0.187	-0.621	0.000
5	C	255	PHE	0	0.039	0.015	2.494	-0.967	0.431	0.404	-0.508	-1.293	-0.003
6	C	256	THR	0	0.056	0.009	6.252	1.014	1.014	0.000	0.000	0.000	0.000
7	C	257	ARG	1	0.876	0.951	8.080	1.245	1.245	0.000	0.000	0.000	0.000
8	C	258	LEU	0	0.020	0.013	8.795	0.266	0.266	0.000	0.000	0.000	0.000
9	C	259	GLN	0	0.044	0.025	10.188	0.200	0.200	0.000	0.000	0.000	0.000
10	C	260	THR	0	-0.029	-0.031	12.125	0.261	0.261	0.000	0.000	0.000	0.000
11	C	261	ILE	0	-0.027	-0.020	13.097	0.179	0.179	0.000	0.000	0.000	0.000
12	C	262	ILE	0	-0.005	0.015	13.132	0.166	0.166	0.000	0.000	0.000	0.000
13	C	263	ASP	-1	-0.854	-0.921	16.111	-0.991	-0.991	0.000	0.000	0.000	0.000
14	C	264	SER	0	-0.201	-0.123	17.876	0.116	0.116	0.000	0.000	0.000	0.000
15	C	265	ARG	1	0.920	0.950	19.241	0.509	0.509	0.000	0.000	0.000	0.000
16	C	266	GLY	0	-0.027	0.012	21.057	0.053	0.053	0.000	0.000	0.000	0.000
17	C	267	LYS	1	0.900	0.953	21.382	0.634	0.634	0.000	0.000	0.000	0.000
18	C	268	LYS	1	0.976	0.982	24.969	0.273	0.273	0.000	0.000	0.000	0.000
19	C	269	THR	0	-0.061	-0.034	28.093	0.018	0.018	0.000	0.000	0.000	0.000
20	C	270	VAL	0	0.078	0.045	22.970	-0.021	-0.021	0.000	0.000	0.000	0.000
21	C	271	ASN	0	-0.042	-0.020	24.621	0.034	0.034	0.000	0.000	0.000	0.000
22	C	272	GLN	0	0.089	0.025	23.784	-0.021	-0.021	0.000	0.000	0.000	0.000
23	C	273	GLN	0	0.004	0.016	23.574	-0.003	-0.003	0.000	0.000	0.000	0.000
24	C	274	SER	0	0.016	-0.007	22.259	0.012	0.012	0.000	0.000	0.000	0.000
25	C	275	LEU	0	0.003	0.024	18.927	-0.008	-0.008	0.000	0.000	0.000	0.000
26	C	276	ILE	0	0.013	0.002	18.584	-0.023	-0.023	0.000	0.000	0.000	0.000
27	C	277	SER	0	-0.003	-0.001	18.922	0.005	0.005	0.000	0.000	0.000	0.000
28	C	278	THR	0	-0.003	0.000	14.973	0.018	0.018	0.000	0.000	0.000	0.000
29	C	279	LEU	0	0.009	-0.003	13.981	-0.007	-0.007	0.000	0.000	0.000	0.000
30	C	280	GLU	-1	-0.908	-0.967	14.215	-0.092	-0.092	0.000	0.000	0.000	0.000
31	C	281	GLU	-1	-0.981	-0.984	14.798	-0.076	-0.076	0.000	0.000	0.000	0.000
32	C	282	LEU	0	-0.049	-0.035	10.442	0.027	0.027	0.000	0.000	0.000	0.000
33	C	283	LEU	0	-0.033	-0.013	10.362	-0.027	-0.027	0.000	0.000	0.000	0.000
34	C	284	THR	0	-0.096	-0.043	12.091	0.103	0.103	0.000	0.000	0.000	0.000
35	C	285	VAL	0	-0.042	-0.017	6.834	0.087	0.087	0.000	0.000	0.000	0.000
36	C	286	ALA	0	0.014	0.024	7.243	0.134	0.134	0.000	0.000	0.000	0.000
37	C	287	GLU	-1	-0.956	-0.963	6.558	1.629	1.629	0.000	0.000	0.000	0.000
38	C	288	LYS	1	0.931	0.954	2.138	-13.492	-14.186	4.763	-1.650	-2.419	0.016
39	C	289	PRO	0	0.049	0.024	8.136	-0.496	-0.496	0.000	0.000	0.000	0.000
40	C	290	TYR	0	0.058	0.029	7.077	-0.295	-0.295	0.000	0.000	0.000	0.000
41	C	291	GLU	-1	-0.849	-0.944	3.473	-2.165	-1.279	0.017	-0.389	-0.514	-0.003
42	C	292	PHE	0	-0.014	0.000	7.682	-0.158	-0.158	0.000	0.000	0.000	0.000
43	C	293	ILE	0	-0.011	-0.012	11.237	-0.102	-0.102	0.000	0.000	0.000	0.000
44	C	294	MET	0	0.018	0.009	9.720	-0.003	-0.003	0.000	0.000	0.000	0.000
45	C	295	ALA	0	0.001	0.017	10.612	-0.082	-0.082	0.000	0.000	0.000	0.000
46	C	296	TYR	0	0.019	-0.020	12.186	0.044	0.044	0.000	0.000	0.000	0.000
47	C	297	LEU	0	-0.034	0.004	15.060	0.017	0.017	0.000	0.000	0.000	0.000
48	C	298	THR	0	-0.005	-0.012	14.084	0.014	0.014	0.000	0.000	0.000	0.000
49	C	299	LEU	0	-0.015	0.002	16.327	0.011	0.011	0.000	0.000	0.000	0.000
50	C	300	ILE	0	0.004	-0.007	17.896	0.029	0.029	0.000	0.000	0.000	0.000
51	C	301	PRO	0	-0.030	-0.018	19.678	0.020	0.020	0.000	0.000	0.000	0.000
52	C	302	SER	0	0.003	0.013	19.669	0.012	0.012	0.000	0.000	0.000	0.000
53	C	303	ARG	1	0.924	0.950	21.623	0.122	0.122	0.000	0.000	0.000	0.000
54	C	304	PHE	0	-0.063	-0.023	24.099	0.009	0.009	0.000	0.000	0.000	0.000
55	C	305	ASP	-1	-0.837	-0.929	24.611	-0.285	-0.285	0.000	0.000	0.000	0.000
56	C	306	ALA	0	-0.040	-0.009	25.165	0.006	0.006	0.000	0.000	0.000	0.000
57	C	307	SER	0	-0.087	-0.046	27.041	0.017	0.017	0.000	0.000	0.000	0.000
58	C	308	ALA	0	0.020	0.017	29.508	0.014	0.014	0.000	0.000	0.000	0.000
59	C	309	ASN	0	-0.060	-0.035	31.220	0.000	0.000	0.000	0.000	0.000	0.000
60	C	310	LEU	0	-0.041	-0.003	33.322	0.008	0.008	0.000	0.000	0.000	0.000
61	C	311	SER	0	-0.022	-0.009	35.926	-0.002	-0.002	0.000	0.000	0.000	0.000
62	C	312	TYR	0	-0.011	-0.016	35.584	0.006	0.006	0.000	0.000	0.000	0.000
63	C	313	GLN	0	0.053	0.035	28.328	0.006	0.006	0.000	0.000	0.000	0.000
64	C	314	PRO	0	0.010	0.008	32.305	0.010	0.010	0.000	0.000	0.000	0.000
65	C	315	ILE	0	0.028	-0.009	32.905	0.000	0.000	0.000	0.000	0.000	0.000
66	C	316	ASP	-1	-0.842	-0.917	31.468	-0.051	-0.051	0.000	0.000	0.000	0.000
67	C	317	GLN	0	0.019	-0.015	28.442	-0.005	-0.005	0.000	0.000	0.000	0.000
68	C	318	TRP	0	-0.036	-0.012	27.964	0.001	0.001	0.000	0.000	0.000	0.000
69	C	319	LYS	1	0.962	0.971	29.149	-0.003	-0.003	0.000	0.000	0.000	0.000
70	C	320	SER	0	-0.048	-0.020	25.342	0.009	0.009	0.000	0.000	0.000	0.000
71	C	321	SER	0	0.007	0.002	24.363	0.004	0.004	0.000	0.000	0.000	0.000
72	C	322	PHE	0	0.021	0.007	24.715	0.003	0.003	0.000	0.000	0.000	0.000
73	C	323	ASN	0	-0.029	-0.020	24.268	0.028	0.028	0.000	0.000	0.000	0.000
74	C	324	ASP	-1	-0.780	-0.879	20.816	-0.059	-0.059	0.000	0.000	0.000	0.000
75	C	325	ILE	0	0.003	-0.005	21.034	0.016	0.016	0.000	0.000	0.000	0.000
76	C	326	SER	0	-0.068	-0.026	22.877	0.028	0.028	0.000	0.000	0.000	0.000
77	C	327	LYS	1	0.968	0.983	19.280	-0.089	-0.089	0.000	0.000	0.000	0.000
78	C	328	LEU	0	0.061	0.039	16.686	0.044	0.044	0.000	0.000	0.000	0.000
79	C	329	LEU	0	-0.003	-0.011	19.085	0.030	0.030	0.000	0.000	0.000	0.000
80	C	330	SER	0	-0.075	-0.043	20.425	0.040	0.040	0.000	0.000	0.000	0.000
81	C	331	ILE	0	0.025	0.022	14.856	0.041	0.041	0.000	0.000	0.000	0.000
82	C	332	LEU	0	0.009	0.030	17.206	0.064	0.064	0.000	0.000	0.000	0.000
83	C	333	ASP	-1	-0.849	-0.933	19.289	0.205	0.205	0.000	0.000	0.000	0.000
84	C	334	GLN	0	-0.091	-0.046	19.021	-0.021	-0.021	0.000	0.000	0.000	0.000
85	C	335	THR	0	-0.027	-0.045	15.691	0.086	0.086	0.000	0.000	0.000	0.000
86	C	336	ILE	0	-0.062	-0.017	18.182	0.031	0.031	0.000	0.000	0.000	0.000
87	C	337	ASP	-1	-0.879	-0.957	20.028	0.213	0.213	0.000	0.000	0.000	0.000
88	C	338	THR	0	-0.069	-0.041	17.893	0.026	0.026	0.000	0.000	0.000	0.000
89	C	339	TYR	0	-0.047	-0.023	14.005	0.101	0.101	0.000	0.000	0.000	0.000
90	C	340	GLN	0	0.016	0.001	14.036	-0.036	-0.036	0.000	0.000	0.000	0.000
91	C	341	VAL	0	-0.020	0.018	14.490	0.011	0.011	0.000	0.000	0.000	0.000
92	C	342	ASN	0	-0.058	-0.029	17.155	-0.040	-0.040	0.000	0.000	0.000	0.000
93	C	343	GLU	-1	-0.838	-0.930	20.854	0.186	0.186	0.000	0.000	0.000	0.000
94	C	344	PHE	0	-0.079	-0.043	22.425	-0.035	-0.035	0.000	0.000	0.000	0.000
95	C	345	ALA	0	-0.055	-0.038	18.586	-0.033	-0.033	0.000	0.000	0.000	0.000
96	C	346	ASP	-1	-0.802	-0.895	18.918	0.006	0.006	0.000	0.000	0.000	0.000
97	C	347	PRO	0	-0.105	-0.045	14.696	-0.015	-0.015	0.000	0.000	0.000	0.000
98	C	348	ILE	0	0.008	0.011	12.034	0.129	0.129	0.000	0.000	0.000	0.000
99	C	349	ASP	-1	-0.894	-0.949	10.938	0.141	0.141	0.000	0.000	0.000	0.000
100	C	350	PHE	0	-0.080	0.011	6.081	-0.416	-0.416	0.000	0.000	0.000	0.000
101	C	351	ILE	0	0.013	-0.034	3.998	-0.140	0.135	0.000	-0.031	-0.244	0.000
102	C	352	GLU	-1	-0.921	-0.977	7.080	-1.225	-1.225	0.000	0.000	0.000	0.000
103	C	353	ASP	-1	-0.957	-0.987	8.688	-2.582	-2.582	0.000	0.000	0.000	0.000
104	C	354	GLU	-1	-0.949	-0.977	5.310	-5.166	-5.166	0.000	0.000	0.000	0.000
105	C	355	PRO	0	-0.069	-0.016	8.718	0.396	0.396	0.000	0.000	0.000	0.000
106	C	356	LYS	1	0.923	0.966	11.596	1.532	1.532	0.000	0.000	0.000	0.000
107	C	357	GLU	-1	-0.992	-1.022	13.636	-0.809	-0.809	0.000	0.000	0.000	0.000
108	C	358	ASP	-1	-0.887	-0.929	14.544	-0.503	-0.503	0.000	0.000	0.000	0.000
109	C	359	SER	0	-0.125	-0.074	16.419	0.066	0.066	0.000	0.000	0.000	0.000
110	C	360	ASP	-1	-0.871	-0.922	19.924	-0.182	-0.182	0.000	0.000	0.000	0.000
111	C	361	GLY	0	0.005	-0.024	21.097	0.008	0.008	0.000	0.000	0.000	0.000
112	C	362	VAL	0	0.078	0.062	21.290	-0.001	-0.001	0.000	0.000	0.000	0.000
113	C	363	LYS	1	0.839	0.888	23.249	0.100	0.100	0.000	0.000	0.000	0.000
114	C	364	ARG	1	0.849	0.931	22.818	0.283	0.283	0.000	0.000	0.000	0.000
115	C	365	ILE	0	0.098	0.062	17.061	-0.008	-0.008	0.000	0.000	0.000	0.000
116	C	366	LEU	0	0.017	0.001	18.948	-0.001	-0.001	0.000	0.000	0.000	0.000
117	C	367	GLY	0	-0.005	-0.003	21.759	0.033	0.033	0.000	0.000	0.000	0.000
118	C	368	SER	0	-0.024	-0.013	20.867	0.031	0.031	0.000	0.000	0.000	0.000
119	C	369	ILE	0	0.059	0.012	21.017	0.003	0.003	0.000	0.000	0.000	0.000
120	C	370	PHE	0	0.018	0.005	23.767	0.012	0.012	0.000	0.000	0.000	0.000
121	C	371	SER	0	0.005	-0.006	26.169	0.003	0.003	0.000	0.000	0.000	0.000
122	C	372	PHE	0	-0.003	0.019	20.647	0.007	0.007	0.000	0.000	0.000	0.000
123	C	373	VAL	0	0.012	0.005	26.035	0.009	0.009	0.000	0.000	0.000	0.000
124	C	374	GLU	-1	-0.893	-0.952	28.631	-0.087	-0.087	0.000	0.000	0.000	0.000
125	C	375	ARG	1	0.902	0.962	28.441	0.162	0.162	0.000	0.000	0.000	0.000
126	C	376	LEU	0	0.016	0.006	27.995	0.006	0.006	0.000	0.000	0.000	0.000
127	C	377	ASP	-1	-0.818	-0.877	30.780	-0.032	-0.032	0.000	0.000	0.000	0.000
128	C	378	ASP	-1	-0.882	-0.952	33.677	-0.091	-0.091	0.000	0.000	0.000	0.000
129	C	379	GLU	-1	-0.909	-0.986	31.422	-0.119	-0.119	0.000	0.000	0.000	0.000
130	C	380	PHE	0	-0.009	0.016	34.601	0.006	0.006	0.000	0.000	0.000	0.000
131	C	381	MET	0	0.057	0.080	36.175	0.008	0.008	0.000	0.000	0.000	0.000
132	C	382	LYS	1	0.915	0.962	35.477	0.118	0.118	0.000	0.000	0.000	0.000
133	C	383	SER	0	-0.109	-0.104	37.891	0.002	0.002	0.000	0.000	0.000	0.000
134	C	384	LEU	0	0.017	-0.012	39.722	0.003	0.003	0.000	0.000	0.000	0.000
135	C	385	LEU	0	-0.075	-0.036	42.496	0.003	0.003	0.000	0.000	0.000	0.000
136	C	386	ASN	0	-0.026	-0.021	40.676	0.002	0.002	0.000	0.000	0.000	0.000
137	C	387	ILE	0	-0.048	0.008	40.992	0.000	0.000	0.000	0.000	0.000	0.000
138	C	388	ASP	-1	-0.906	-0.956	44.943	-0.028	-0.028	0.000	0.000	0.000	0.000
139	C	389	PRO	0	-0.025	-0.024	48.418	0.003	0.003	0.000	0.000	0.000	0.000
140	C	390	HIS	0	0.000	-0.010	50.085	0.004	0.004	0.000	0.000	0.000	0.000
141	C	391	SER	0	-0.011	0.023	47.577	0.003	0.003	0.000	0.000	0.000	0.000
142	C	392	SER	0	0.052	-0.005	46.789	0.001	0.001	0.000	0.000	0.000	0.000
143	C	393	ASP	-1	-0.890	-0.940	43.386	-0.014	-0.014	0.000	0.000	0.000	0.000
144	C	394	TYR	0	0.007	0.010	43.269	-0.001	-0.001	0.000	0.000	0.000	0.000
145	C	395	LEU	0	-0.015	-0.016	44.328	0.002	0.002	0.000	0.000	0.000	0.000
146	C	396	ILE	0	-0.022	-0.017	39.893	0.005	0.005	0.000	0.000	0.000	0.000
147	C	397	ARG	1	0.924	0.987	34.147	0.036	0.036	0.000	0.000	0.000	0.000
148	C	398	LEU	0	0.028	0.001	39.775	0.001	0.001	0.000	0.000	0.000	0.000
149	C	399	ARG	1	0.856	0.931	40.640	-0.017	-0.017	0.000	0.000	0.000	0.000
150	C	400	ASP	-1	-0.854	-0.925	35.892	0.006	0.006	0.000	0.000	0.000	0.000
151	C	401	GLU	-1	-0.811	-0.884	36.388	-0.002	-0.002	0.000	0.000	0.000	0.000
152	C	402	GLN	0	-0.042	-0.007	37.502	-0.004	-0.004	0.000	0.000	0.000	0.000
153	C	403	SER	0	-0.069	-0.061	33.314	0.004	0.004	0.000	0.000	0.000	0.000
154	C	404	ILE	0	0.054	0.028	32.930	0.003	0.003	0.000	0.000	0.000	0.000
155	C	405	TYR	0	-0.074	-0.071	33.466	-0.003	-0.003	0.000	0.000	0.000	0.000
156	C	406	ASN	0	0.021	0.003	32.601	0.006	0.006	0.000	0.000	0.000	0.000
157	C	407	LEU	0	0.016	0.016	27.045	0.009	0.009	0.000	0.000	0.000	0.000
158	C	408	ILE	0	-0.038	-0.009	30.193	-0.002	-0.002	0.000	0.000	0.000	0.000
159	C	409	LEU	0	-0.009	0.006	32.259	0.000	0.000	0.000	0.000	0.000	0.000
160	C	410	ARG	1	0.879	0.950	24.576	-0.136	-0.136	0.000	0.000	0.000	0.000
161	C	411	THR	0	0.020	0.003	27.049	0.008	0.008	0.000	0.000	0.000	0.000
162	C	412	GLN	0	-0.002	0.003	28.408	-0.004	-0.004	0.000	0.000	0.000	0.000
163	C	413	LEU	0	-0.030	-0.020	30.410	0.002	0.002	0.000	0.000	0.000	0.000
164	C	414	TYR	0	0.001	0.015	20.510	0.020	0.020	0.000	0.000	0.000	0.000
165	C	415	PHE	0	-0.040	-0.033	26.213	0.003	0.003	0.000	0.000	0.000	0.000
166	C	416	GLU	-1	-0.949	-0.988	27.954	0.049	0.049	0.000	0.000	0.000	0.000
167	C	417	ALA	0	-0.105	-0.052	26.694	0.006	0.006	0.000	0.000	0.000	0.000
168	C	418	THR	0	0.045	0.028	22.968	0.012	0.012	0.000	0.000	0.000	0.000
169	C	419	LEU	0	-0.066	-0.025	25.359	-0.004	-0.004	0.000	0.000	0.000	0.000
170	C	420	LYS	1	0.929	0.966	25.601	-0.147	-0.147	0.000	0.000	0.000	0.000
171	C	421	ASP	-1	-0.867	-0.905	29.111	-0.013	-0.013	0.000	0.000	0.000	0.000
172	C	422	GLU	-1	-0.932	-0.976	31.200	0.018	0.018	0.000	0.000	0.000	0.000
173	C	423	HIS	0	-0.008	-0.013	34.138	-0.008	-0.008	0.000	0.000	0.000	0.000
174	C	424	ASP	-1	-0.839	-0.918	29.189	-0.094	-0.094	0.000	0.000	0.000	0.000
175	C	425	LEU	0	-0.002	-0.008	30.843	-0.009	-0.009	0.000	0.000	0.000	0.000
176	C	426	GLU	-1	-0.856	-0.931	32.143	-0.016	-0.016	0.000	0.000	0.000	0.000
177	C	427	ARG	1	0.816	0.913	32.603	0.088	0.088	0.000	0.000	0.000	0.000
178	C	428	ALA	0	0.004	0.004	29.818	-0.010	-0.010	0.000	0.000	0.000	0.000
179	C	429	LEU	0	0.032	0.014	31.672	-0.003	-0.003	0.000	0.000	0.000	0.000
180	C	430	THR	0	-0.073	-0.039	34.117	-0.002	-0.002	0.000	0.000	0.000	0.000
181	C	431	ARG	1	0.945	0.976	33.628	0.089	0.089	0.000	0.000	0.000	0.000
182	C	432	PRO	0	0.053	0.034	32.198	0.001	0.001	0.000	0.000	0.000	0.000
183	C	433	PHE	0	0.034	0.013	34.635	0.009	0.009	0.000	0.000	0.000	0.000
184	C	434	VAL	0	-0.037	-0.012	38.035	0.002	0.002	0.000	0.000	0.000	0.000
185	C	435	LYS	1	0.919	0.977	34.823	0.070	0.070	0.000	0.000	0.000	0.000
186	C	436	ARG	1	0.861	0.937	37.481	-0.029	-0.029	0.000	0.000	0.000	0.000
187	C	437	LEU	0	0.027	0.011	38.915	0.004	0.004	0.000	0.000	0.000	0.000
188	C	438	ASP	-1	-0.810	-0.884	40.638	-0.036	-0.036	0.000	0.000	0.000	0.000
189	C	439	HIS	1	0.719	0.828	37.545	0.021	0.021	0.000	0.000	0.000	0.000
190	C	440	ILE	0	0.028	0.021	41.783	0.004	0.004	0.000	0.000	0.000	0.000
191	C	441	TYR	0	-0.015	-0.011	44.620	0.000	0.000	0.000	0.000	0.000	0.000
192	C	442	TYR	0	-0.045	-0.023	43.527	0.001	0.001	0.000	0.000	0.000	0.000
193	C	443	LYS	1	0.824	0.902	43.317	-0.005	-0.005	0.000	0.000	0.000	0.000
194	C	444	SER	0	0.058	0.023	49.559	0.000	0.000	0.000	0.000	0.000	0.000
195	C	445	GLU	-1	-0.820	-0.923	49.937	0.025	0.025	0.000	0.000	0.000	0.000
196	C	446	ASN	0	-0.045	-0.026	49.529	0.000	0.000	0.000	0.000	0.000	0.000
197	C	447	LEU	0	0.035	0.013	46.538	0.003	0.003	0.000	0.000	0.000	0.000
198	C	448	ILE	0	0.039	0.026	45.048	0.002	0.002	0.000	0.000	0.000	0.000
199	C	449	LYS	1	1.014	1.013	44.539	-0.051	-0.051	0.000	0.000	0.000	0.000
200	C	450	ILE	0	-0.068	-0.015	43.908	0.006	0.006	0.000	0.000	0.000	0.000
201	C	451	MET	0	-0.054	-0.014	40.815	0.002	0.002	0.000	0.000	0.000	0.000
202	C	452	GLU	-1	-0.700	-0.795	40.120	0.046	0.046	0.000	0.000	0.000	0.000
203	C	453	THR	0	-0.016	-0.004	40.224	0.008	0.008	0.000	0.000	0.000	0.000
204	C	454	ALA	0	-0.028	-0.022	39.266	0.008	0.008	0.000	0.000	0.000	0.000
205	C	455	ALA	0	-0.017	-0.010	36.300	0.006	0.006	0.000	0.000	0.000	0.000
206	C	456	TRP	0	0.021	0.027	35.545	0.010	0.010	0.000	0.000	0.000	0.000
207	C	457	ASN	0	-0.060	-0.030	36.631	0.005	0.005	0.000	0.000	0.000	0.000
208	C	458	ILE	0	-0.051	-0.015	31.405	0.010	0.010	0.000	0.000	0.000	0.000
209	C	459	ILE	0	-0.013	-0.005	31.453	0.008	0.008	0.000	0.000	0.000	0.000
210	C	460	PRO	0	0.018	0.020	28.484	0.002	0.002	0.000	0.000	0.000	0.000
211	C	461	ALA	0	-0.007	-0.018	30.280	-0.011	-0.011	0.000	0.000	0.000	0.000
212	C	462	GLN	0	-0.038	0.001	26.103	0.018	0.018	0.000	0.000	0.000	0.000
213	C	463	PHE	0	0.037	-0.001	30.524	-0.014	-0.014	0.000	0.000	0.000	0.000
214	C	464	LYS	1	0.945	0.981	30.489	-0.144	-0.144	0.000	0.000	0.000	0.000
215	C	465	SER	0	0.053	0.030	34.037	-0.007	-0.007	0.000	0.000	0.000	0.000
216	C	466	LYS	1	1.011	0.993	36.806	-0.019	-0.019	0.000	0.000	0.000	0.000
217	C	467	PHE	0	0.062	0.032	38.054	0.002	0.002	0.000	0.000	0.000	0.000
218	C	468	THR	0	-0.068	-0.045	40.113	0.004	0.004	0.000	0.000	0.000	0.000
219	C	469	SER	0	-0.020	-0.035	40.325	0.000	0.000	0.000	0.000	0.000	0.000
220	C	470	LYS	1	0.923	0.973	36.284	-0.137	-0.137	0.000	0.000	0.000	0.000
221	C	471	ASP	-1	-0.869	-0.935	40.418	0.111	0.111	0.000	0.000	0.000	0.000
222	C	472	GLN	0	-0.022	-0.012	43.372	-0.004	-0.004	0.000	0.000	0.000	0.000
223	C	473	LEU	0	-0.010	0.010	41.116	-0.006	-0.006	0.000	0.000	0.000	0.000
224	C	474	ASP	-1	-0.953	-0.972	45.336	0.071	0.071	0.000	0.000	0.000	0.000
225	C	475	SER	0	-0.089	-0.039	48.768	-0.005	-0.005	0.000	0.000	0.000	0.000
226	C	476	ALA	0	-0.004	-0.029	50.608	-0.001	-0.001	0.000	0.000	0.000	0.000
227	C	477	ASP	-1	-0.894	-0.942	52.021	0.031	0.031	0.000	0.000	0.000	0.000
228	C	478	TYR	0	-0.053	-0.061	42.436	-0.001	-0.001	0.000	0.000	0.000	0.000
229	C	479	VAL	0	0.032	0.004	47.382	-0.001	-0.001	0.000	0.000	0.000	0.000
230	C	480	ASP	-1	-0.826	-0.933	48.197	0.019	0.019	0.000	0.000	0.000	0.000
231	C	481	ASN	0	0.047	0.020	47.801	-0.007	-0.007	0.000	0.000	0.000	0.000
232	C	482	LEU	0	-0.091	-0.021	42.509	-0.001	-0.001	0.000	0.000	0.000	0.000
233	C	483	ILE	0	-0.048	-0.017	45.166	-0.005	-0.005	0.000	0.000	0.000	0.000
234	C	484	ASP	-1	-0.827	-0.937	47.099	0.003	0.003	0.000	0.000	0.000	0.000
235	C	485	GLY	0	0.064	0.077	45.442	-0.002	-0.002	0.000	0.000	0.000	0.000
236	C	486	LEU	0	-0.048	-0.044	40.682	-0.004	-0.004	0.000	0.000	0.000	0.000
237	C	487	SER	0	-0.118	-0.066	43.705	-0.007	-0.007	0.000	0.000	0.000	0.000
238	C	488	THR	0	0.019	0.018	46.799	-0.005	-0.005	0.000	0.000	0.000	0.000
239	C	489	ILE	0	-0.065	-0.012	40.349	-0.003	-0.003	0.000	0.000	0.000	0.000
240	C	490	LEU	0	-0.055	-0.042	40.846	-0.006	-0.006	0.000	0.000	0.000	0.000
241	C	491	SER	0	-0.065	-0.031	43.827	-0.006	-0.006	0.000	0.000	0.000	0.000
242	C	492	LYS	1	0.866	0.944	40.693	0.013	0.013	0.000	0.000	0.000	0.000
243	C	493	GLN	0	0.009	0.014	38.724	-0.014	-0.014	0.000	0.000	0.000	0.000
244	C	494	ASN	0	0.056	0.026	41.323	-0.003	-0.003	0.000	0.000	0.000	0.000
245	C	495	ASN	0	-0.027	-0.009	39.810	0.000	0.000	0.000	0.000	0.000	0.000
246	C	496	ILE	0	0.164	0.066	43.216	0.004	0.004	0.000	0.000	0.000	0.000
247	C	497	ALA	0	-0.032	-0.016	43.978	0.005	0.005	0.000	0.000	0.000	0.000
248	C	498	VAL	0	0.027	0.015	40.617	0.002	0.002	0.000	0.000	0.000	0.000
249	C	499	GLN	0	0.014	0.005	43.775	0.005	0.005	0.000	0.000	0.000	0.000
250	C	500	LYS	1	0.806	0.904	46.782	0.057	0.057	0.000	0.000	0.000	0.000
251	C	501	ARG	1	0.864	0.947	43.530	0.051	0.051	0.000	0.000	0.000	0.000
252	C	502	ALA	0	0.032	0.012	45.414	0.003	0.003	0.000	0.000	0.000	0.000
253	C	503	ILE	0	0.070	0.042	46.801	0.003	0.003	0.000	0.000	0.000	0.000
254	C	504	LEU	0	-0.027	-0.013	49.701	0.003	0.003	0.000	0.000	0.000	0.000
255	C	505	TYR	0	-0.077	-0.080	43.343	0.000	0.000	0.000	0.000	0.000	0.000
256	C	506	ASN	0	0.007	-0.008	49.004	0.001	0.001	0.000	0.000	0.000	0.000
257	C	507	ILE	0	0.029	0.010	51.130	0.003	0.003	0.000	0.000	0.000	0.000
258	C	508	TYR	0	-0.043	-0.016	51.319	0.002	0.002	0.000	0.000	0.000	0.000
259	C	509	TYR	0	0.030	0.006	50.052	0.001	0.001	0.000	0.000	0.000	0.000
260	C	510	THR	0	0.000	0.008	52.267	0.004	0.004	0.000	0.000	0.000	0.000
261	C	511	ALA	0	-0.013	-0.007	55.191	0.001	0.001	0.000	0.000	0.000	0.000
262	C	512	LEU	0	-0.087	-0.037	53.304	0.000	0.000	0.000	0.000	0.000	0.000
263	C	513	ASN	0	-0.084	-0.054	52.684	0.002	0.002	0.000	0.000	0.000	0.000
264	C	514	LYS	1	0.943	0.988	54.150	-0.013	-0.013	0.000	0.000	0.000	0.000
265	C	515	ASP	-1	-0.868	-0.905	58.465	0.006	0.006	0.000	0.000	0.000	0.000
266	C	516	PHE	0	-0.009	-0.023	60.971	-0.001	-0.001	0.000	0.000	0.000	0.000
267	C	517	GLN	0	0.012	-0.011	62.336	-0.003	-0.003	0.000	0.000	0.000	0.000
268	C	518	THR	0	0.091	0.054	58.078	-0.001	-0.001	0.000	0.000	0.000	0.000
269	C	519	ALA	0	0.010	0.003	58.252	-0.002	-0.002	0.000	0.000	0.000	0.000
270	C	520	LYS	1	0.900	0.956	59.270	0.006	0.006	0.000	0.000	0.000	0.000
271	C	521	ASP	-1	-0.850	-0.926	61.163	-0.005	-0.005	0.000	0.000	0.000	0.000
272	C	522	MET	0	0.005	0.020	53.243	-0.002	-0.002	0.000	0.000	0.000	0.000
273	C	523	LEU	0	-0.024	0.045	57.362	-0.003	-0.003	0.000	0.000	0.000	0.000
274	C	524	LEU	0	-0.057	-0.028	58.804	-0.003	-0.003	0.000	0.000	0.000	0.000
275	C	525	THR	0	-0.047	-0.040	58.464	-0.001	-0.001	0.000	0.000	0.000	0.000
276	C	526	SER	0	-0.083	-0.113	54.736	-0.001	-0.001	0.000	0.000	0.000	0.000
277	C	527	GLN	0	-0.057	-0.010	55.633	-0.005	-0.005	0.000	0.000	0.000	0.000
278	C	528	VAL	0	0.005	0.009	53.071	-0.004	-0.004	0.000	0.000	0.000	0.000
279	C	529	GLN	0	0.035	-0.005	56.215	0.000	0.000	0.000	0.000	0.000	0.000
280	C	530	THR	0	-0.001	-0.004	57.148	-0.003	-0.003	0.000	0.000	0.000	0.000
281	C	531	ASN	0	-0.048	-0.027	52.932	-0.001	-0.001	0.000	0.000	0.000	0.000
282	C	532	ILE	0	0.049	0.029	53.085	-0.004	-0.004	0.000	0.000	0.000	0.000
283	C	533	ASN	0	0.035	0.033	53.538	-0.002	-0.002	0.000	0.000	0.000	0.000
284	C	534	GLN	0	0.015	-0.003	52.823	-0.005	-0.005	0.000	0.000	0.000	0.000
285	C	535	PHE	0	-0.014	-0.022	47.644	-0.003	-0.003	0.000	0.000	0.000	0.000
286	C	536	ASP	-1	-0.832	-0.912	46.067	-0.075	-0.075	0.000	0.000	0.000	0.000
287	C	537	SER	0	0.082	0.049	47.853	0.003	0.003	0.000	0.000	0.000	0.000
288	C	538	SER	0	-0.020	-0.001	45.864	0.005	0.005	0.000	0.000	0.000	0.000
289	C	539	LEU	0	0.023	-0.009	45.140	0.005	0.005	0.000	0.000	0.000	0.000
290	C	540	GLN	0	-0.019	-0.021	48.946	0.005	0.005	0.000	0.000	0.000	0.000
291	C	541	ILE	0	-0.031	0.000	49.825	0.004	0.004	0.000	0.000	0.000	0.000
292	C	542	LEU	0	-0.027	-0.012	47.453	0.004	0.004	0.000	0.000	0.000	0.000
293	C	543	PHE	0	0.054	0.008	50.987	0.004	0.004	0.000	0.000	0.000	0.000
294	C	544	ASN	0	0.040	0.005	54.109	0.004	0.004	0.000	0.000	0.000	0.000
295	C	545	ARG	1	0.839	0.924	50.603	0.028	0.028	0.000	0.000	0.000	0.000
296	C	546	VAL	0	0.006	-0.006	53.020	0.003	0.003	0.000	0.000	0.000	0.000
297	C	547	VAL	0	0.008	0.016	55.651	0.003	0.003	0.000	0.000	0.000	0.000
298	C	548	VAL	0	0.018	-0.001	57.770	0.002	0.002	0.000	0.000	0.000	0.000
299	C	549	GLN	0	-0.002	-0.009	55.300	0.003	0.003	0.000	0.000	0.000	0.000
300	C	550	LEU	0	-0.005	0.021	58.533	0.003	0.003	0.000	0.000	0.000	0.000
301	C	551	GLY	0	0.026	0.006	60.984	0.001	0.001	0.000	0.000	0.000	0.000
302	C	552	LEU	0	-0.046	-0.027	59.357	0.001	0.001	0.000	0.000	0.000	0.000
303	C	553	SER	0	-0.002	-0.009	61.010	0.001	0.001	0.000	0.000	0.000	0.000
304	C	554	ALA	0	0.057	0.027	63.112	0.002	0.002	0.000	0.000	0.000	0.000
305	C	555	PHE	0	0.033	-0.015	65.921	0.001	0.001	0.000	0.000	0.000	0.000
306	C	556	LYS	1	0.897	0.957	60.277	0.002	0.002	0.000	0.000	0.000	0.000
307	C	557	LEU	0	-0.046	-0.016	66.099	0.001	0.001	0.000	0.000	0.000	0.000
308	C	558	CYS	0	-0.058	0.009	68.814	0.000	0.000	0.000	0.000	0.000	0.000
309	C	559	LEU	0	0.009	0.022	68.898	0.000	0.000	0.000	0.000	0.000	0.000
310	C	560	ILE	0	-0.011	-0.022	70.785	-0.001	-0.001	0.000	0.000	0.000	0.000
311	C	561	GLU	-1	-0.963	-0.993	72.255	-0.008	-0.008	0.000	0.000	0.000	0.000
312	C	562	GLU	-1	-0.869	-0.933	68.842	-0.010	-0.010	0.000	0.000	0.000	0.000
313	C	563	CYS	0	-0.030	0.004	66.948	-0.002	-0.002	0.000	0.000	0.000	0.000
314	C	564	HIS	0	-0.034	-0.032	68.072	-0.001	-0.001	0.000	0.000	0.000	0.000
315	C	565	GLN	0	-0.030	-0.014	69.602	-0.002	-0.002	0.000	0.000	0.000	0.000
316	C	566	ILE	0	-0.031	0.004	63.434	-0.002	-0.002	0.000	0.000	0.000	0.000
317	C	567	LEU	0	0.015	-0.003	63.087	-0.002	-0.002	0.000	0.000	0.000	0.000
318	C	568	ASN	0	-0.023	-0.004	65.437	-0.002	-0.002	0.000	0.000	0.000	0.000
319	C	569	ASP	-1	-0.883	-0.937	64.089	-0.030	-0.030	0.000	0.000	0.000	0.000
320	C	570	LEU	0	-0.017	-0.016	59.219	-0.002	-0.002	0.000	0.000	0.000	0.000
321	C	571	LEU	0	-0.013	-0.015	62.710	-0.001	-0.001	0.000	0.000	0.000	0.000
322	C	572	SER	0	-0.061	0.008	64.990	0.000	0.000	0.000	0.000	0.000	0.000
323	C	573	SER	0	0.000	-0.009	60.916	-0.002	-0.002	0.000	0.000	0.000	0.000
324	C	574	SER	0	-0.042	-0.057	63.530	0.001	0.001	0.000	0.000	0.000	0.000
325	C	575	HIS	0	0.054	0.037	59.221	0.003	0.003	0.000	0.000	0.000	0.000
326	C	576	LEU	0	0.039	0.034	58.857	-0.002	-0.002	0.000	0.000	0.000	0.000
327	C	577	ARG	1	0.958	0.975	54.905	0.034	0.034	0.000	0.000	0.000	0.000
328	C	578	GLU	-1	-0.945	-0.979	54.702	-0.049	-0.049	0.000	0.000	0.000	0.000
329	C	579	ILE	0	-0.024	0.002	53.999	-0.002	-0.002	0.000	0.000	0.000	0.000
330	C	580	LEU	0	0.022	0.006	54.647	0.000	0.000	0.000	0.000	0.000	0.000
331	C	581	GLY	0	0.016	0.011	50.934	0.001	0.001	0.000	0.000	0.000	0.000
332	C	582	GLN	0	0.006	0.015	50.404	0.001	0.001	0.000	0.000	0.000	0.000
333	C	583	GLN	0	0.004	-0.013	50.794	0.003	0.003	0.000	0.000	0.000	0.000
334	C	584	SER	0	-0.026	-0.015	50.707	-0.001	-0.001	0.000	0.000	0.000	0.000
335	C	585	LEU	0	0.127	0.056	44.218	-0.001	-0.001	0.000	0.000	0.000	0.000
336	C	586	HIS	0	0.122	0.041	48.480	-0.005	-0.005	0.000	0.000	0.000	0.000
337	C	587	ARG	1	0.908	0.956	49.532	0.041	0.041	0.000	0.000	0.000	0.000
338	C	588	ILE	0	-0.044	-0.026	48.023	-0.001	-0.001	0.000	0.000	0.000	0.000
339	C	589	SER	0	0.007	0.020	46.507	-0.006	-0.006	0.000	0.000	0.000	0.000
340	C	590	LEU	0	-0.002	0.004	47.895	-0.005	-0.005	0.000	0.000	0.000	0.000
341	C	591	ASN	0	-0.067	-0.042	50.478	-0.003	-0.003	0.000	0.000	0.000	0.000
342	C	592	SER	0	-0.026	-0.008	47.167	-0.001	-0.001	0.000	0.000	0.000	0.000
343	C	593	SER	0	-0.031	0.004	46.085	-0.006	-0.006	0.000	0.000	0.000	0.000
344	C	594	ASN	0	0.046	0.012	43.775	0.008	0.008	0.000	0.000	0.000	0.000
345	C	595	ASN	0	0.032	-0.014	40.905	-0.002	-0.002	0.000	0.000	0.000	0.000
346	C	596	ALA	0	0.003	0.018	39.838	0.001	0.001	0.000	0.000	0.000	0.000
347	C	597	SER	0	0.062	0.033	40.860	-0.002	-0.002	0.000	0.000	0.000	0.000
348	C	598	ALA	0	-0.032	-0.016	43.517	0.007	0.007	0.000	0.000	0.000	0.000
349	C	599	ASP	-1	-0.920	-0.953	38.481	-0.120	-0.120	0.000	0.000	0.000	0.000
350	C	600	GLU	-1	-0.964	-0.981	41.711	-0.106	-0.106	0.000	0.000	0.000	0.000
351	C	601	ARG	1	0.958	0.971	44.060	0.075	0.075	0.000	0.000	0.000	0.000
352	C	602	ALA	0	-0.022	-0.015	43.340	0.006	0.006	0.000	0.000	0.000	0.000
353	C	603	ARG	1	0.942	0.963	36.144	0.122	0.122	0.000	0.000	0.000	0.000
354	C	604	GLN	0	-0.064	-0.015	43.298	0.008	0.008	0.000	0.000	0.000	0.000
355	C	605	CYS	0	-0.094	-0.031	46.284	0.004	0.004	0.000	0.000	0.000	0.000
356	C	606	LEU	0	0.009	-0.008	45.995	-0.002	-0.002	0.000	0.000	0.000	0.000
357	C	607	PRO	0	0.010	0.008	43.928	0.001	0.001	0.000	0.000	0.000	0.000
358	C	608	TYR	0	0.038	0.008	46.600	0.003	0.003	0.000	0.000	0.000	0.000
359	C	609	HIS	0	0.030	0.028	43.782	0.002	0.002	0.000	0.000	0.000	0.000
360	C	610	GLN	0	-0.030	-0.003	45.262	0.000	0.000	0.000	0.000	0.000	0.000
361	C	611	HIS	0	-0.049	-0.012	49.514	0.000	0.000	0.000	0.000	0.000	0.000
362	C	612	ILE	0	0.006	0.010	52.710	0.003	0.003	0.000	0.000	0.000	0.000
363	C	613	ASN	0	-0.001	-0.012	56.118	-0.004	-0.004	0.000	0.000	0.000	0.000
364	C	614	LEU	0	0.053	0.010	58.398	0.001	0.001	0.000	0.000	0.000	0.000
365	C	615	ASP	-1	-0.859	-0.919	60.862	-0.018	-0.018	0.000	0.000	0.000	0.000
366	C	616	LEU	0	-0.061	-0.022	60.892	0.001	0.001	0.000	0.000	0.000	0.000
367	C	617	ILE	0	0.031	0.007	59.062	0.001	0.001	0.000	0.000	0.000	0.000
368	C	618	ASP	-1	-0.883	-0.945	63.669	-0.021	-0.021	0.000	0.000	0.000	0.000
369	C	619	VAL	0	0.001	0.000	66.368	0.000	0.000	0.000	0.000	0.000	0.000
370	C	620	VAL	0	0.010	0.016	65.430	0.001	0.001	0.000	0.000	0.000	0.000
371	C	621	PHE	0	0.075	0.032	67.308	0.001	0.001	0.000	0.000	0.000	0.000
372	C	622	LEU	0	-0.031	-0.012	69.078	0.000	0.000	0.000	0.000	0.000	0.000
373	C	623	THR	0	0.006	-0.005	71.647	0.001	0.001	0.000	0.000	0.000	0.000
374	C	624	CYS	0	-0.051	-0.023	70.510	0.001	0.001	0.000	0.000	0.000	0.000
375	C	625	SER	0	-0.008	-0.016	72.359	0.000	0.000	0.000	0.000	0.000	0.000
376	C	626	LEU	0	-0.040	-0.004	74.916	0.000	0.000	0.000	0.000	0.000	0.000
377	C	627	LEU	0	0.014	-0.004	75.592	0.000	0.000	0.000	0.000	0.000	0.000
378	C	628	ILE	0	-0.024	0.006	74.659	0.000	0.000	0.000	0.000	0.000	0.000
379	C	629	GLU	-1	-0.956	-1.001	76.414	-0.017	-0.017	0.000	0.000	0.000	0.000
380	C	630	ILE	0	0.024	0.012	80.284	0.000	0.000	0.000	0.000	0.000	0.000
381	C	631	PRO	0	-0.020	0.050	82.182	0.000	0.000	0.000	0.000	0.000	0.000
382	C	632	ARG	1	0.964	0.965	79.502	0.012	0.012	0.000	0.000	0.000	0.000
383	C	633	MET	0	-0.044	-0.011	83.845	0.000	0.000	0.000	0.000	0.000	0.000
384	C	634	THR	0	-0.011	-0.036	85.836	0.000	0.000	0.000	0.000	0.000	0.000
385	C	635	ALA	0	-0.017	-0.007	88.615	0.000	0.000	0.000	0.000	0.000	0.000
386	C	636	PHE	0	0.012	0.011	88.158	0.000	0.000	0.000	0.000	0.000	0.000
387	C	637	TYR	0	-0.013	-0.019	86.169	-0.001	-0.001	0.000	0.000	0.000	0.000
388	C	638	SER	0	-0.034	-0.003	91.378	0.000	0.000	0.000	0.000	0.000	0.000
389	C	639	GLY	0	-0.020	-0.007	93.710	0.001	0.001	0.000	0.000	0.000	0.000
390	C	640	ILE	0	-0.003	0.000	92.204	0.000	0.000	0.000	0.000	0.000	0.000
391	C	641	LYS	1	0.910	0.947	90.619	0.014	0.014	0.000	0.000	0.000	0.000
392	C	642	VAL	0	0.100	0.079	90.289	0.000	0.000	0.000	0.000	0.000	0.000
393	C	643	LYS	1	0.887	0.933	84.910	0.009	0.009	0.000	0.000	0.000	0.000
394	C	644	ARG	1	0.839	0.920	82.264	0.014	0.014	0.000	0.000	0.000	0.000
395	C	645	ILE	0	0.089	0.043	82.250	0.000	0.000	0.000	0.000	0.000	0.000
396	C	646	PRO	0	-0.042	0.001	79.462	-0.001	-0.001	0.000	0.000	0.000	0.000
397	C	647	TYR	0	-0.007	-0.015	79.315	0.000	0.000	0.000	0.000	0.000	0.000
398	C	648	SER	0	0.001	0.004	76.530	-0.001	-0.001	0.000	0.000	0.000	0.000
399	C	649	PRO	0	-0.004	-0.002	71.911	0.000	0.000	0.000	0.000	0.000	0.000
400	C	650	LYS	1	0.884	0.941	67.284	0.033	0.033	0.000	0.000	0.000	0.000
401	C	651	SER	0	0.064	0.040	71.736	0.000	0.000	0.000	0.000	0.000	0.000
402	C	652	ILE	0	0.108	0.048	74.324	0.000	0.000	0.000	0.000	0.000	0.000
403	C	653	ARG	1	0.964	0.973	76.069	0.018	0.018	0.000	0.000	0.000	0.000
404	C	654	ARG	1	0.944	0.982	75.242	0.025	0.025	0.000	0.000	0.000	0.000
405	C	655	SER	0	-0.029	-0.012	75.229	0.000	0.000	0.000	0.000	0.000	0.000
406	C	656	LEU	0	0.004	0.001	77.366	0.000	0.000	0.000	0.000	0.000	0.000
407	C	657	GLU	-1	-0.947	-0.971	80.654	-0.019	-0.019	0.000	0.000	0.000	0.000
408	C	658	HIS	0	-0.056	-0.042	76.636	0.000	0.000	0.000	0.000	0.000	0.000
409	C	659	TYR	0	0.022	0.006	79.102	0.000	0.000	0.000	0.000	0.000	0.000
410	C	660	ASP	-1	-0.921	-0.964	81.189	-0.014	-0.014	0.000	0.000	0.000	0.000
411	C	661	LYS	1	0.864	0.932	83.361	0.021	0.021	0.000	0.000	0.000	0.000
412	C	662	LEU	0	-0.031	0.012	79.214	-0.001	-0.001	0.000	0.000	0.000	0.000
413	C	663	SER	0	-0.017	-0.012	83.486	0.000	0.000	0.000	0.000	0.000	0.000
414	C	664	PHE	0	-0.016	-0.005	81.209	0.001	0.001	0.000	0.000	0.000	0.000
415	C	665	GLN	0	-0.007	-0.006	82.904	0.000	0.000	0.000	0.000	0.000	0.000
416	C	666	GLY	0	0.001	0.010	81.071	0.001	0.001	0.000	0.000	0.000	0.000
417	C	667	PRO	0	-0.015	-0.016	80.983	0.000	0.000	0.000	0.000	0.000	0.000
418	C	668	PRO	0	-0.026	-0.008	77.176	-0.001	-0.001	0.000	0.000	0.000	0.000
419	C	669	GLU	-1	-0.881	-0.933	73.968	-0.009	-0.009	0.000	0.000	0.000	0.000
420	C	670	THR	0	-0.071	-0.052	70.978	0.000	0.000	0.000	0.000	0.000	0.000
421	C	671	LEU	0	0.064	0.016	66.986	0.001	0.001	0.000	0.000	0.000	0.000
422	C	672	ARG	1	0.912	0.949	67.428	0.022	0.022	0.000	0.000	0.000	0.000
423	C	673	ASP	-1	-0.810	-0.879	73.130	-0.015	-0.015	0.000	0.000	0.000	0.000
424	C	674	TYR	0	0.040	0.019	73.654	0.001	0.001	0.000	0.000	0.000	0.000
425	C	675	VAL	0	-0.001	-0.008	72.826	0.001	0.001	0.000	0.000	0.000	0.000
426	C	676	LEU	0	-0.030	-0.010	76.048	0.001	0.001	0.000	0.000	0.000	0.000
427	C	677	PHE	0	-0.026	-0.014	78.724	0.000	0.000	0.000	0.000	0.000	0.000
428	C	678	ALA	0	0.003	0.010	78.706	0.001	0.001	0.000	0.000	0.000	0.000
429	C	679	ALA	0	0.016	0.007	79.911	0.001	0.001	0.000	0.000	0.000	0.000
430	C	680	LYS	1	0.942	0.966	81.680	0.013	0.013	0.000	0.000	0.000	0.000
431	C	681	SER	0	-0.019	-0.013	83.632	0.001	0.001	0.000	0.000	0.000	0.000
432	C	682	MET	0	-0.029	-0.011	82.301	0.000	0.000	0.000	0.000	0.000	0.000
433	C	683	GLN	0	-0.058	-0.025	84.948	0.001	0.001	0.000	0.000	0.000	0.000
434	C	684	LYS	1	0.919	0.955	87.777	0.008	0.008	0.000	0.000	0.000	0.000
435	C	685	GLY	0	0.028	0.025	88.747	0.000	0.000	0.000	0.000	0.000	0.000
436	C	686	ASN	0	-0.047	-0.008	87.785	0.001	0.001	0.000	0.000	0.000	0.000
437	C	687	TRP	0	0.107	0.051	83.432	-0.001	-0.001	0.000	0.000	0.000	0.000
438	C	688	ARG	1	0.979	1.012	83.694	-0.002	-0.002	0.000	0.000	0.000	0.000
439	C	689	ASP	-1	-0.869	-0.940	83.360	-0.003	-0.003	0.000	0.000	0.000	0.000
440	C	690	SER	0	-0.066	-0.049	81.537	0.000	0.000	0.000	0.000	0.000	0.000
441	C	691	VAL	0	0.034	0.005	78.718	0.000	0.000	0.000	0.000	0.000	0.000
442	C	692	LYS	1	0.915	0.956	78.387	0.001	0.001	0.000	0.000	0.000	0.000
443	C	693	TYR	0	0.032	0.007	78.237	0.000	0.000	0.000	0.000	0.000	0.000
444	C	694	LEU	0	0.021	0.001	74.643	-0.001	-0.001	0.000	0.000	0.000	0.000
445	C	695	ARG	1	0.890	0.947	73.969	-0.002	-0.002	0.000	0.000	0.000	0.000
446	C	696	GLU	-1	-0.919	-0.940	73.676	-0.002	-0.002	0.000	0.000	0.000	0.000
447	C	697	ILE	0	-0.090	-0.025	69.375	-0.001	-0.001	0.000	0.000	0.000	0.000
448	C	698	LYS	1	1.016	0.987	66.735	0.008	0.008	0.000	0.000	0.000	0.000
449	C	699	SER	0	-0.008	-0.019	65.173	0.001	0.001	0.000	0.000	0.000	0.000
450	C	700	TRP	0	-0.009	0.006	65.150	0.000	0.000	0.000	0.000	0.000	0.000
451	C	701	ALA	0	0.034	0.017	65.024	0.001	0.001	0.000	0.000	0.000	0.000
452	C	702	LEU	0	-0.050	-0.021	59.520	0.001	0.001	0.000	0.000	0.000	0.000
453	C	703	LEU	0	-0.037	-0.016	61.168	0.000	0.000	0.000	0.000	0.000	0.000
454	C	704	PRO	0	0.033	0.010	60.221	0.001	0.001	0.000	0.000	0.000	0.000
455	C	705	ASN	0	0.038	0.015	62.992	0.001	0.001	0.000	0.000	0.000	0.000
456	C	706	MET	0	0.006	0.010	66.248	-0.001	-0.001	0.000	0.000	0.000	0.000
457	C	707	GLU	-1	-0.864	-0.936	68.239	0.007	0.007	0.000	0.000	0.000	0.000
458	C	708	THR	0	-0.009	-0.007	69.626	0.000	0.000	0.000	0.000	0.000	0.000
459	C	709	VAL	0	0.016	-0.005	68.234	-0.001	-0.001	0.000	0.000	0.000	0.000
460	C	710	LEU	0	0.026	0.028	71.521	-0.001	-0.001	0.000	0.000	0.000	0.000
461	C	711	ASN	0	-0.003	0.030	73.791	-0.001	-0.001	0.000	0.000	0.000	0.000
462	C	712	SER	0	0.071	0.020	73.676	0.000	0.000	0.000	0.000	0.000	0.000
463	C	713	LEU	0	-0.031	-0.020	71.882	-0.001	-0.001	0.000	0.000	0.000	0.000
464	C	714	THR	0	-0.079	-0.081	76.047	-0.001	-0.001	0.000	0.000	0.000	0.000
465	C	715	GLU	-1	-0.920	-0.951	78.989	0.004	0.004	0.000	0.000	0.000	0.000
466	C	716	ARG	1	0.938	0.972	77.244	0.004	0.004	0.000	0.000	0.000	0.000
467	C	717	VAL	0	0.054	0.020	78.444	-0.001	-0.001	0.000	0.000	0.000	0.000
468	C	718	GLN	0	0.020	0.073	80.965	0.000	0.000	0.000	0.000	0.000	0.000
469	C	719	VAL	0	0.010	0.006	82.822	0.000	0.000	0.000	0.000	0.000	0.000
470	C	720	GLU	-1	-0.874	-0.953	80.699	-0.007	-0.007	0.000	0.000	0.000	0.000
471	C	721	SER	0	-0.096	-0.117	83.978	-0.001	-0.001	0.000	0.000	0.000	0.000
472	C	722	LEU	0	0.024	0.023	85.909	0.000	0.000	0.000	0.000	0.000	0.000
473	C	723	LYS	1	0.935	0.964	84.348	0.007	0.007	0.000	0.000	0.000	0.000
474	C	724	THR	0	-0.013	-0.018	85.796	-0.001	-0.001	0.000	0.000	0.000	0.000
475	C	725	TYR	0	0.053	0.047	88.466	-0.001	-0.001	0.000	0.000	0.000	0.000
476	C	726	PHE	0	0.019	0.016	91.422	0.000	0.000	0.000	0.000	0.000	0.000
477	C	727	PHE	0	-0.064	-0.039	87.936	0.000	0.000	0.000	0.000	0.000	0.000
478	C	728	SER	0	0.053	0.025	91.502	0.000	0.000	0.000	0.000	0.000	0.000
479	C	729	PHE	0	-0.063	-0.040	92.881	0.000	0.000	0.000	0.000	0.000	0.000
480	C	730	LYS	1	0.864	0.918	94.024	0.009	0.009	0.000	0.000	0.000	0.000
481	C	731	ARG	1	0.898	0.967	96.621	0.009	0.009	0.000	0.000	0.000	0.000
482	C	732	PHE	0	0.032	0.013	99.294	0.000	0.000	0.000	0.000	0.000	0.000
483	C	733	TYR	0	-0.041	0.002	99.093	0.000	0.000	0.000	0.000	0.000	0.000
484	C	734	SER	0	0.055	0.037	102.497	0.000	0.000	0.000	0.000	0.000	0.000
485	C	735	SER	0	-0.023	-0.031	103.759	0.000	0.000	0.000	0.000	0.000	0.000
486	C	736	PHE	0	-0.004	0.003	98.236	0.000	0.000	0.000	0.000	0.000	0.000
487	C	737	SER	0	0.016	-0.009	100.183	0.000	0.000	0.000	0.000	0.000	0.000
488	C	738	VAL	0	0.076	0.031	95.808	0.000	0.000	0.000	0.000	0.000	0.000
489	C	739	ALA	0	0.059	0.040	96.554	0.000	0.000	0.000	0.000	0.000	0.000
490	C	740	LYS	1	0.955	0.983	97.084	0.001	0.001	0.000	0.000	0.000	0.000
491	C	741	LEU	0	-0.013	-0.009	94.528	0.000	0.000	0.000	0.000	0.000	0.000
492	C	742	ALA	0	0.040	0.023	92.683	0.000	0.000	0.000	0.000	0.000	0.000
493	C	743	GLU	-1	-0.922	-0.958	92.090	0.003	0.003	0.000	0.000	0.000	0.000
494	C	744	LEU	0	-0.082	-0.043	92.382	0.000	0.000	0.000	0.000	0.000	0.000
495	C	745	PHE	0	-0.071	-0.049	88.836	0.000	0.000	0.000	0.000	0.000	0.000
496	C	746	ASP	-1	-0.951	-0.959	87.031	0.004	0.004	0.000	0.000	0.000	0.000
497	C	747	LEU	0	-0.065	-0.035	85.289	0.000	0.000	0.000	0.000	0.000	0.000
498	C	748	PRO	0	0.031	0.009	87.597	0.000	0.000	0.000	0.000	0.000	0.000
499	C	749	GLU	-1	-0.802	-0.922	90.529	0.003	0.003	0.000	0.000	0.000	0.000
500	C	750	ASN	0	-0.040	-0.016	90.074	-0.001	-0.001	0.000	0.000	0.000	0.000
501	C	751	LYS	1	1.000	1.007	83.677	-0.003	-0.003	0.000	0.000	0.000	0.000
502	C	752	VAL	0	-0.040	-0.001	88.911	-0.001	-0.001	0.000	0.000	0.000	0.000
503	C	753	VAL	0	0.026	-0.007	91.558	-0.001	-0.001	0.000	0.000	0.000	0.000
504	C	754	GLU	-1	-0.894	-0.928	86.490	-0.001	-0.001	0.000	0.000	0.000	0.000
505	C	755	VAL	0	-0.003	0.001	86.648	-0.001	-0.001	0.000	0.000	0.000	0.000
506	C	756	LEU	0	-0.044	-0.023	89.258	-0.001	-0.001	0.000	0.000	0.000	0.000
507	C	757	GLN	0	0.026	0.017	92.574	0.000	0.000	0.000	0.000	0.000	0.000
508	C	758	SER	0	-0.025	-0.018	88.669	-0.001	-0.001	0.000	0.000	0.000	0.000
509	C	759	VAL	0	0.017	-0.004	88.213	-0.001	-0.001	0.000	0.000	0.000	0.000
510	C	760	ILE	0	-0.049	-0.034	90.504	-0.001	-0.001	0.000	0.000	0.000	0.000
511	C	761	ALA	0	-0.018	-0.005	92.691	0.000	0.000	0.000	0.000	0.000	0.000
512	C	762	GLU	-1	-0.895	-0.938	86.844	-0.007	-0.007	0.000	0.000	0.000	0.000
513	C	763	LEU	0	-0.135	-0.092	88.682	-0.001	-0.001	0.000	0.000	0.000	0.000
514	C	764	GLU	-1	-0.920	-0.947	92.120	-0.010	-0.010	0.000	0.000	0.000	0.000
515	C	765	ILE	0	-0.025	-0.004	93.208	0.000	0.000	0.000	0.000	0.000	0.000
516	C	766	PRO	0	-0.029	-0.001	97.124	0.001	0.001	0.000	0.000	0.000	0.000
517	C	767	ALA	0	-0.020	-0.031	98.418	0.000	0.000	0.000	0.000	0.000	0.000
518	C	768	LYS	1	0.884	0.937	100.316	0.004	0.004	0.000	0.000	0.000	0.000
519	C	769	LEU	0	0.020	0.010	97.442	0.000	0.000	0.000	0.000	0.000	0.000
520	C	770	ASN	0	-0.037	-0.009	101.378	0.000	0.000	0.000	0.000	0.000	0.000
521	C	771	ASP	-1	-0.803	-0.926	99.888	0.000	0.000	0.000	0.000	0.000	0.000
522	C	772	GLU	-1	-0.973	-0.973	101.499	0.001	0.001	0.000	0.000	0.000	0.000
523	C	773	LYS	1	0.922	0.957	104.584	0.000	0.000	0.000	0.000	0.000	0.000
524	C	774	THR	0	-0.019	-0.002	100.051	0.000	0.000	0.000	0.000	0.000	0.000
525	C	775	ILE	0	-0.053	-0.023	101.811	0.000	0.000	0.000	0.000	0.000	0.000
526	C	776	PHE	0	0.002	-0.002	96.786	0.000	0.000	0.000	0.000	0.000	0.000
527	C	777	VAL	0	-0.013	-0.009	101.758	0.000	0.000	0.000	0.000	0.000	0.000
528	C	778	VAL	0	-0.011	-0.021	99.769	0.000	0.000	0.000	0.000	0.000	0.000
529	C	779	GLU	-1	-0.891	-0.950	102.583	-0.007	-0.007	0.000	0.000	0.000	0.000
530	C	780	LYS	1	0.856	0.954	104.318	0.006	0.006	0.000	0.000	0.000	0.000
531	C	781	GLY	0	0.085	0.055	102.762	0.000	0.000	0.000	0.000	0.000	0.000
532	C	782	ASP	-1	-0.917	-0.998	100.979	-0.009	-0.009	0.000	0.000	0.000	0.000
533	C	783	GLU	-1	-0.993	-0.972	95.780	-0.013	-0.013	0.000	0.000	0.000	0.000
534	C	784	ILE	0	0.045	-0.007	100.008	0.000	0.000	0.000	0.000	0.000	0.000
535	C	785	THR	0	0.067	0.038	102.943	0.000	0.000	0.000	0.000	0.000	0.000
536	C	786	LYS	1	0.895	0.935	101.224	0.009	0.009	0.000	0.000	0.000	0.000
537	C	787	LEU	0	-0.027	-0.008	100.617	0.000	0.000	0.000	0.000	0.000	0.000
538	C	788	GLU	-1	-0.922	-0.960	104.501	-0.010	-0.010	0.000	0.000	0.000	0.000
539	C	789	GLU	-1	-0.875	-0.924	106.319	-0.009	-0.009	0.000	0.000	0.000	0.000
540	C	790	ALA	0	-0.058	-0.037	104.710	0.000	0.000	0.000	0.000	0.000	0.000
541	C	791	MET	0	-0.060	-0.031	106.829	0.000	0.000	0.000	0.000	0.000	0.000
542	C	792	VAL	0	-0.023	0.006	109.281	0.000	0.000	0.000	0.000	0.000	0.000
543	C	793	LYS	1	0.906	0.966	107.800	0.011	0.011	0.000	0.000	0.000	0.000
544	C	794	LEU	0	-0.025	-0.010	107.660	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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