FMO DATABASE

FMODB ID: 14KVZ

Calculation Name: 2QV3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QV3

Chain ID: A

ChEMBL ID:

UniProt ID: Q48245

Base Structure: X-ray

Registration Date: 2023-06-20

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	446
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7367008.017267
FMO2-HF: Nuclear repulsion	7197909.990466
FMO2-HF: Total energy	-169098.026802
FMO2-MP2: Total energy	-169595.521739

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:355:THR)

Summations of interaction energy for fragment #1(A:355:THR)

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.
-1.34	-0.585	5.407	-1.452	-4.709	-0.004

Interaction energy analysis for fragmet #1(A:355:THR)

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 : -0.024

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	357	VAL	0	0.060	0.056	3.515	-0.147	0.291	0.065	0.136	-0.639	0.002
4	A	358	ASN	0	-0.049	-0.033	6.436	0.723	0.723	0.000	0.000	0.000	0.000
5	A	359	ILE	0	0.038	0.022	9.209	0.004	0.004	0.000	0.000	0.000	0.000
6	A	360	ASP	-1	-0.894	-0.940	12.833	-0.368	-0.368	0.000	0.000	0.000	0.000
7	A	361	ARG	1	0.846	0.938	15.715	0.315	0.315	0.000	0.000	0.000	0.000
8	A	362	ILE	0	0.066	0.064	14.325	-0.028	-0.028	0.000	0.000	0.000	0.000
9	A	363	ASN	0	-0.057	-0.032	18.581	0.063	0.063	0.000	0.000	0.000	0.000
10	A	364	THR	0	0.055	0.049	22.035	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	365	LYS	1	0.916	0.931	24.082	0.228	0.228	0.000	0.000	0.000	0.000
12	A	366	ALA	0	0.046	0.031	27.469	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	377	ALA	0	0.010	-0.002	23.064	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	378	SER	0	0.011	0.005	18.318	0.019	0.019	0.000	0.000	0.000	0.000
15	A	379	LEU	0	-0.028	0.007	12.939	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	380	THR	0	0.034	0.006	12.694	0.008	0.008	0.000	0.000	0.000	0.000
17	A	381	THR	0	-0.070	-0.032	8.019	-0.150	-0.150	0.000	0.000	0.000	0.000
18	A	382	ASN	0	0.106	0.079	7.808	0.353	0.353	0.000	0.000	0.000	0.000
19	A	383	ALA	0	0.035	0.022	3.637	-0.963	-0.634	0.016	-0.118	-0.227	0.000
20	A	384	ALA	0	0.040	0.010	2.168	0.179	-0.512	4.149	-1.247	-2.210	-0.001
21	A	385	HIS	0	0.002	0.000	2.304	-0.500	0.193	1.178	-0.210	-1.661	-0.005
22	A	386	LEU	0	-0.002	0.025	4.318	-1.287	-1.301	-0.001	-0.013	0.028	0.000
23	A	387	ASN	0	0.008	-0.017	5.963	0.413	0.413	0.000	0.000	0.000	0.000
24	A	388	ILE	0	0.014	-0.002	9.008	-0.071	-0.071	0.000	0.000	0.000	0.000
25	A	389	GLY	0	0.066	0.042	12.696	0.098	0.098	0.000	0.000	0.000	0.000
26	A	390	LYS	1	1.013	0.979	14.555	0.141	0.141	0.000	0.000	0.000	0.000
27	A	391	GLY	0	-0.074	-0.055	18.144	0.027	0.027	0.000	0.000	0.000	0.000
28	A	392	GLY	0	0.021	0.010	17.892	0.023	0.023	0.000	0.000	0.000	0.000
29	A	393	VAL	0	0.022	0.020	17.350	-0.040	-0.040	0.000	0.000	0.000	0.000
30	A	394	ASN	0	-0.023	-0.027	19.880	0.049	0.049	0.000	0.000	0.000	0.000
31	A	395	LEU	0	0.016	0.201	23.427	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	396	SER	0	-0.032	-0.028	25.354	0.018	0.018	0.000	0.000	0.000	0.000
33	A	397	ASN	0	0.000	-0.003	28.727	0.012	0.012	0.000	0.000	0.000	0.000
34	A	398	GLN	0	0.059	0.014	32.062	0.003	0.003	0.000	0.000	0.000	0.000
35	A	399	ALA	0	-0.018	-0.009	32.012	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	400	SER	0	0.071	0.020	26.737	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	401	GLY	0	0.012	-0.125	26.773	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	402	ARG	1	0.940	0.948	27.879	0.126	0.126	0.000	0.000	0.000	0.000
39	A	403	THR	0	-0.035	-0.015	24.186	0.002	0.002	0.000	0.000	0.000	0.000
40	A	404	LEU	0	-0.026	0.009	19.726	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	405	LEU	0	-0.029	-0.012	17.944	0.017	0.017	0.000	0.000	0.000	0.000
42	A	406	VAL	0	-0.034	-0.015	13.502	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	407	GLU	-1	-0.827	-0.922	13.730	-0.387	-0.387	0.000	0.000	0.000	0.000
44	A	408	ASN	0	-0.007	-0.032	5.938	-0.167	-0.167	0.000	0.000	0.000	0.000
45	A	409	LEU	0	0.013	0.013	10.415	0.116	0.116	0.000	0.000	0.000	0.000
46	A	410	THR	0	-0.065	-0.062	6.586	0.196	0.196	0.000	0.000	0.000	0.000
47	A	411	GLY	0	-0.015	-0.022	6.114	0.279	0.279	0.000	0.000	0.000	0.000
48	A	412	ASN	0	0.014	0.001	6.490	-0.087	-0.087	0.000	0.000	0.000	0.000
49	A	413	ILE	0	-0.021	-0.003	7.748	-0.301	-0.301	0.000	0.000	0.000	0.000
50	A	414	THR	0	-0.010	0.013	9.083	0.177	0.177	0.000	0.000	0.000	0.000
51	A	415	VAL	0	-0.038	-0.010	11.371	-0.107	-0.107	0.000	0.000	0.000	0.000
52	A	416	ASP	-1	-0.839	-0.929	12.867	-0.083	-0.083	0.000	0.000	0.000	0.000
53	A	417	GLY	0	-0.010	-0.015	15.782	0.017	0.017	0.000	0.000	0.000	0.000
54	A	418	PRO	0	-0.058	-0.016	18.986	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	419	LEU	0	0.033	0.020	19.484	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	420	ARG	1	0.857	0.933	22.865	0.190	0.190	0.000	0.000	0.000	0.000
57	A	421	VAL	0	0.060	0.046	25.623	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	422	ASN	0	-0.016	-0.014	28.360	0.002	0.002	0.000	0.000	0.000	0.000
59	A	423	ASN	0	-0.031	-0.023	27.893	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	424	GLN	0	-0.017	-0.007	28.945	0.013	0.013	0.000	0.000	0.000	0.000
61	A	425	VAL	0	0.038	0.009	26.501	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	426	GLY	0	0.031	0.021	28.593	0.003	0.003	0.000	0.000	0.000	0.000
63	A	427	GLY	0	-0.013	-0.013	30.432	0.001	0.001	0.000	0.000	0.000	0.000
64	A	428	TYR	0	0.007	-0.018	31.097	0.006	0.006	0.000	0.000	0.000	0.000
65	A	429	ALA	0	-0.039	0.005	32.637	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	430	LEU	0	0.004	-0.011	34.706	0.008	0.008	0.000	0.000	0.000	0.000
67	A	431	ALA	0	0.077	0.037	36.890	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	432	GLY	0	-0.017	-0.006	38.003	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	433	SER	0	-0.083	-0.069	34.556	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	434	SER	0	-0.040	-0.003	30.507	0.001	0.001	0.000	0.000	0.000	0.000
71	A	435	ALA	0	0.015	0.007	28.165	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	436	ASN	0	0.002	0.007	26.320	0.020	0.020	0.000	0.000	0.000	0.000
73	A	437	PHE	0	0.054	0.021	21.201	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	438	GLU	-1	-0.888	-0.959	20.538	-0.192	-0.192	0.000	0.000	0.000	0.000
75	A	439	PHE	0	-0.001	-0.006	14.881	-0.037	-0.037	0.000	0.000	0.000	0.000
76	A	440	LYS	1	0.952	0.984	15.475	0.275	0.275	0.000	0.000	0.000	0.000
77	A	441	ALA	0	0.029	0.006	11.348	-0.085	-0.085	0.000	0.000	0.000	0.000
78	A	442	GLY	0	0.003	0.002	10.786	0.076	0.076	0.000	0.000	0.000	0.000
79	A	443	VAL	0	-0.053	-0.002	11.862	0.063	0.063	0.000	0.000	0.000	0.000
80	A	444	ASP	-1	-0.863	-0.941	13.415	-0.224	-0.224	0.000	0.000	0.000	0.000
81	A	445	THR	0	-0.098	-0.043	10.417	0.039	0.039	0.000	0.000	0.000	0.000
82	A	446	LYS	1	0.898	0.935	13.810	0.085	0.085	0.000	0.000	0.000	0.000
83	A	447	ASN	0	0.005	0.005	11.824	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	448	GLY	0	0.028	0.033	10.813	0.061	0.061	0.000	0.000	0.000	0.000
85	A	449	THR	0	-0.023	-0.015	10.791	0.004	0.004	0.000	0.000	0.000	0.000
86	A	450	ALA	0	0.009	0.001	11.225	-0.062	-0.062	0.000	0.000	0.000	0.000
87	A	451	THR	0	0.004	0.000	12.487	0.053	0.053	0.000	0.000	0.000	0.000
88	A	452	PHE	0	-0.005	0.008	14.386	-0.057	-0.057	0.000	0.000	0.000	0.000
89	A	453	ASN	0	-0.052	-0.047	13.593	0.060	0.060	0.000	0.000	0.000	0.000
90	A	454	ASN	0	-0.079	-0.029	17.448	0.011	0.011	0.000	0.000	0.000	0.000
91	A	455	ASP	-1	-0.845	-0.934	20.453	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	456	ILE	0	-0.046	-0.011	20.456	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	457	SER	0	-0.007	-0.011	24.474	0.013	0.013	0.000	0.000	0.000	0.000
94	A	458	LEU	0	-0.042	-0.011	25.245	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	459	GLY	0	0.072	0.037	29.088	0.009	0.009	0.000	0.000	0.000	0.000
96	A	460	ARG	1	0.922	0.958	32.220	0.060	0.060	0.000	0.000	0.000	0.000
97	A	461	PHE	0	0.005	0.000	33.766	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	462	VAL	0	-0.006	0.013	27.377	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	463	ASN	0	-0.019	-0.020	28.076	0.019	0.019	0.000	0.000	0.000	0.000
100	A	464	LEU	0	-0.014	-0.013	20.689	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	465	LYS	1	0.935	1.000	21.843	0.147	0.147	0.000	0.000	0.000	0.000
102	A	466	VAL	0	-0.038	-0.036	17.383	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	467	ASP	-1	-0.864	-0.916	17.933	-0.121	-0.121	0.000	0.000	0.000	0.000
104	A	468	ALA	0	-0.007	-0.024	15.283	-0.038	-0.038	0.000	0.000	0.000	0.000
105	A	469	HIS	0	0.049	0.048	15.082	0.012	0.012	0.000	0.000	0.000	0.000
106	A	470	THR	0	-0.027	-0.028	15.619	0.010	0.010	0.000	0.000	0.000	0.000
107	A	471	ALA	0	0.018	0.018	15.715	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	472	ASN	0	0.007	0.009	15.643	0.015	0.015	0.000	0.000	0.000	0.000
109	A	473	PHE	0	0.061	0.023	18.080	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	474	LYS	1	0.943	0.979	19.173	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	475	GLY	0	0.020	0.007	22.494	0.007	0.007	0.000	0.000	0.000	0.000
112	A	476	ILE	0	-0.023	-0.023	23.576	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	477	ASP	-1	-0.873	-0.934	26.635	-0.042	-0.042	0.000	0.000	0.000	0.000
114	A	478	THR	0	-0.010	-0.018	29.608	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	479	GLY	0	-0.009	-0.007	31.878	0.001	0.001	0.000	0.000	0.000	0.000
116	A	480	ASN	0	-0.035	-0.024	34.359	0.005	0.005	0.000	0.000	0.000	0.000
117	A	481	GLY	0	-0.010	0.003	33.971	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	482	GLY	0	-0.015	-0.034	34.732	0.003	0.003	0.000	0.000	0.000	0.000
119	A	483	PHE	0	-0.001	-0.006	35.198	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	484	ASN	0	0.001	0.017	30.552	0.000	0.000	0.000	0.000	0.000	0.000
121	A	485	THR	0	0.020	0.004	28.247	0.011	0.011	0.000	0.000	0.000	0.000
122	A	486	LEU	0	-0.039	-0.015	25.813	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	487	ASP	-1	-0.829	-0.925	25.324	-0.081	-0.081	0.000	0.000	0.000	0.000
124	A	488	PHE	0	0.005	-0.018	21.917	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	489	SER	0	-0.024	-0.021	24.010	0.011	0.011	0.000	0.000	0.000	0.000
126	A	490	GLY	0	0.029	0.028	22.177	0.006	0.006	0.000	0.000	0.000	0.000
127	A	491	VAL	0	-0.071	-0.036	19.450	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	492	THR	0	-0.046	-0.022	19.422	0.011	0.011	0.000	0.000	0.000	0.000
129	A	493	ASN	0	-0.019	0.010	19.705	0.013	0.013	0.000	0.000	0.000	0.000
130	A	494	LYS	1	0.861	0.945	20.585	-0.070	-0.070	0.000	0.000	0.000	0.000
131	A	495	VAL	0	0.024	0.032	20.390	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	496	ASN	0	-0.029	-0.035	19.884	0.005	0.005	0.000	0.000	0.000	0.000
133	A	497	ILE	0	0.006	-0.011	21.993	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	498	ASN	0	-0.049	-0.009	23.295	0.008	0.008	0.000	0.000	0.000	0.000
135	A	499	LYS	1	0.982	0.993	25.758	0.014	0.014	0.000	0.000	0.000	0.000
136	A	500	LEU	0	-0.003	0.011	27.815	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	501	ILE	0	-0.005	0.004	29.666	0.006	0.006	0.000	0.000	0.000	0.000
138	A	502	THR	0	0.006	-0.011	32.158	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	503	ALA	0	0.028	0.014	34.280	0.003	0.003	0.000	0.000	0.000	0.000
140	A	504	SER	0	-0.064	-0.026	36.515	0.003	0.003	0.000	0.000	0.000	0.000
141	A	505	THR	0	0.028	-0.005	31.352	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	506	ASN	0	0.022	0.060	32.372	0.014	0.014	0.000	0.000	0.000	0.000
143	A	507	VAL	0	0.015	-0.002	28.832	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	508	ALA	0	0.040	0.025	28.386	0.008	0.008	0.000	0.000	0.000	0.000
145	A	509	VAL	0	0.041	0.011	25.965	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	510	LYS	1	0.955	0.991	26.786	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	511	ASN	0	-0.021	-0.059	24.719	0.004	0.004	0.000	0.000	0.000	0.000
148	A	512	PHE	0	0.033	-0.001	25.252	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	513	ASN	0	-0.009	-0.005	25.362	0.010	0.010	0.000	0.000	0.000	0.000
150	A	514	ILE	0	-0.010	0.011	25.839	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	515	ASN	0	-0.023	-0.005	27.719	0.008	0.008	0.000	0.000	0.000	0.000
152	A	516	GLU	-1	-0.830	-0.925	29.331	0.008	0.008	0.000	0.000	0.000	0.000
153	A	517	LEU	0	-0.014	-0.005	30.998	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	518	ILE	0	-0.007	0.000	33.408	0.002	0.002	0.000	0.000	0.000	0.000
155	A	519	VAL	0	-0.015	0.007	35.385	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	520	LYS	1	0.965	0.988	36.508	0.032	0.032	0.000	0.000	0.000	0.000
157	A	521	THR	0	-0.003	-0.005	39.637	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	522	ASN	0	-0.036	-0.022	40.367	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	523	GLY	0	0.044	0.034	43.113	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	524	VAL	0	0.021	0.004	46.291	0.002	0.002	0.000	0.000	0.000	0.000
161	A	525	SER	0	-0.019	0.005	44.153	0.000	0.000	0.000	0.000	0.000	0.000
162	A	526	VAL	0	-0.004	-0.008	46.732	0.002	0.002	0.000	0.000	0.000	0.000
163	A	527	GLY	0	-0.023	-0.012	45.224	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	528	GLU	-1	-0.827	-0.884	40.492	-0.051	-0.051	0.000	0.000	0.000	0.000
165	A	529	TYR	0	-0.069	-0.044	39.572	0.003	0.003	0.000	0.000	0.000	0.000
166	A	530	THR	0	0.012	0.030	34.667	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	531	HIS	0	-0.030	-0.027	35.741	0.008	0.008	0.000	0.000	0.000	0.000
168	A	532	PHE	0	0.049	0.030	31.133	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	533	SER	0	-0.039	-0.052	32.744	0.005	0.005	0.000	0.000	0.000	0.000
170	A	534	GLU	-1	-0.916	-0.954	29.288	-0.040	-0.040	0.000	0.000	0.000	0.000
171	A	535	ASP	-1	-0.882	-0.922	32.646	0.008	0.008	0.000	0.000	0.000	0.000
172	A	536	ILE	0	0.011	-0.004	31.485	0.001	0.001	0.000	0.000	0.000	0.000
173	A	537	GLY	0	-0.051	-0.020	31.807	0.007	0.007	0.000	0.000	0.000	0.000
174	A	538	SER	0	0.000	-0.023	32.781	0.000	0.000	0.000	0.000	0.000	0.000
175	A	539	GLN	0	-0.012	-0.008	29.399	0.009	0.009	0.000	0.000	0.000	0.000
176	A	540	SER	0	0.030	0.040	29.676	0.007	0.007	0.000	0.000	0.000	0.000
177	A	541	ARG	1	0.864	0.909	30.137	-0.053	-0.053	0.000	0.000	0.000	0.000
178	A	542	ILE	0	-0.028	-0.008	30.512	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	543	ASN	0	-0.033	-0.023	29.944	0.002	0.002	0.000	0.000	0.000	0.000
180	A	544	THR	0	0.006	0.003	33.174	0.000	0.000	0.000	0.000	0.000	0.000
181	A	545	VAL	0	-0.014	0.010	34.531	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	546	ARG	1	0.858	0.911	35.992	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	547	LEU	0	-0.011	0.009	38.652	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	548	GLU	-1	-0.884	-0.947	39.373	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	549	THR	0	-0.038	-0.017	42.241	0.000	0.000	0.000	0.000	0.000	0.000
186	A	550	GLY	0	0.021	0.018	45.111	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	551	THR	0	-0.006	-0.008	46.616	0.000	0.000	0.000	0.000	0.000	0.000
188	A	552	ARG	1	0.990	0.978	49.308	0.012	0.012	0.000	0.000	0.000	0.000
189	A	553	SER	0	-0.025	-0.013	52.698	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	554	ILE	0	-0.036	0.003	49.412	0.000	0.000	0.000	0.000	0.000	0.000
191	A	555	PHE	0	-0.026	-0.028	47.798	0.002	0.002	0.000	0.000	0.000	0.000
192	A	556	SER	0	-0.034	-0.030	46.149	0.000	0.000	0.000	0.000	0.000	0.000
193	A	557	GLY	0	0.092	0.038	42.406	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	558	GLY	0	0.032	0.016	41.003	0.003	0.003	0.000	0.000	0.000	0.000
195	A	559	VAL	0	-0.054	-0.016	37.060	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	560	LYS	1	0.871	0.933	38.900	0.015	0.015	0.000	0.000	0.000	0.000
197	A	561	PHE	0	0.041	0.020	34.683	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	562	LYS	1	0.980	0.987	35.932	0.023	0.023	0.000	0.000	0.000	0.000
199	A	563	SER	0	-0.089	-0.079	37.162	0.000	0.000	0.000	0.000	0.000	0.000
200	A	564	GLY	0	0.055	0.034	36.246	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	565	GLU	-1	-0.923	-0.949	36.513	0.022	0.022	0.000	0.000	0.000	0.000
202	A	566	LYS	1	0.930	0.945	36.577	-0.042	-0.042	0.000	0.000	0.000	0.000
203	A	567	LEU	0	-0.004	0.020	33.772	0.001	0.001	0.000	0.000	0.000	0.000
204	A	568	VAL	0	-0.014	-0.009	34.746	0.000	0.000	0.000	0.000	0.000	0.000
205	A	569	ILE	0	0.028	0.002	34.937	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	570	ASP	-1	-0.816	-0.846	34.257	0.049	0.049	0.000	0.000	0.000	0.000
207	A	571	GLU	-1	-0.833	-0.875	37.357	0.029	0.029	0.000	0.000	0.000	0.000
208	A	572	PHE	0	-0.011	-0.002	38.238	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	573	TYR	0	-0.052	-0.089	39.366	0.000	0.000	0.000	0.000	0.000	0.000
210	A	574	TYR	0	-0.036	-0.032	42.285	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	575	SER	0	0.055	0.037	44.195	0.001	0.001	0.000	0.000	0.000	0.000
212	A	576	PRO	0	-0.019	0.000	46.609	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	577	TRP	0	-0.026	-0.025	47.989	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	578	ASN	0	0.009	-0.007	41.503	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	579	TYR	0	-0.036	-0.033	43.097	0.002	0.002	0.000	0.000	0.000	0.000
216	A	580	PHE	0	0.036	0.025	37.834	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	581	ASP	-1	-0.756	-0.849	42.404	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	582	ALA	0	0.026	0.004	40.875	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	583	ARG	1	0.841	0.886	42.149	0.008	0.008	0.000	0.000	0.000	0.000
220	A	584	ASN	0	-0.026	0.003	41.066	0.002	0.002	0.000	0.000	0.000	0.000
221	A	585	ILE	0	-0.052	-0.010	37.183	0.000	0.000	0.000	0.000	0.000	0.000
222	A	586	LYS	1	0.945	0.986	40.562	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	587	ASN	0	-0.002	-0.002	41.006	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	588	VAL	0	0.025	0.017	39.670	0.000	0.000	0.000	0.000	0.000	0.000
225	A	589	GLU	-1	-0.945	-0.980	39.638	0.040	0.040	0.000	0.000	0.000	0.000
226	A	590	ILE	0	-0.023	0.002	39.598	0.000	0.000	0.000	0.000	0.000	0.000
227	A	591	THR	0	-0.024	-0.050	37.414	0.000	0.000	0.000	0.000	0.000	0.000
228	A	592	ARG	1	0.918	0.968	35.182	-0.043	-0.043	0.000	0.000	0.000	0.000
229	A	593	LYS	1	0.953	0.982	41.614	-0.022	-0.022	0.000	0.000	0.000	0.000
230	A	594	PHE	0	0.037	0.021	42.513	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	595	ALA	0	0.008	0.005	44.957	0.000	0.000	0.000	0.000	0.000	0.000
232	A	596	SER	0	0.028	0.025	45.751	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	597	SER	0	-0.026	-0.033	43.914	0.002	0.002	0.000	0.000	0.000	0.000
234	A	598	THR	0	0.010	0.006	45.408	0.000	0.000	0.000	0.000	0.000	0.000
235	A	599	PRO	0	-0.033	-0.017	47.365	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	600	GLU	-1	-0.890	-0.962	49.678	0.006	0.006	0.000	0.000	0.000	0.000
237	A	601	ASN	0	-0.042	-0.024	52.511	0.000	0.000	0.000	0.000	0.000	0.000
238	A	602	PRO	0	-0.022	0.012	51.707	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	603	TRP	0	0.043	0.012	50.238	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	604	GLY	0	0.000	0.002	52.591	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	605	THR	0	0.014	0.000	52.444	0.001	0.001	0.000	0.000	0.000	0.000
242	A	606	SER	0	0.012	0.026	47.036	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	607	LYS	1	0.927	0.960	48.056	0.011	0.011	0.000	0.000	0.000	0.000
244	A	608	LEU	0	0.000	0.015	44.911	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	609	MET	0	-0.038	-0.018	45.680	0.000	0.000	0.000	0.000	0.000	0.000
246	A	610	PHE	0	0.053	0.027	42.360	0.000	0.000	0.000	0.000	0.000	0.000
247	A	611	ASN	0	0.048	0.032	45.011	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	612	ASN	0	-0.023	-0.009	45.297	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	613	LEU	0	-0.031	-0.013	44.463	0.000	0.000	0.000	0.000	0.000	0.000
250	A	614	THR	0	-0.024	-0.005	43.964	0.001	0.001	0.000	0.000	0.000	0.000
251	A	615	LEU	0	-0.024	-0.020	44.265	0.000	0.000	0.000	0.000	0.000	0.000
252	A	616	GLY	0	0.066	0.032	43.391	0.001	0.001	0.000	0.000	0.000	0.000
253	A	617	GLN	0	0.028	0.018	44.300	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	618	ASN	0	-0.059	-0.036	44.391	0.000	0.000	0.000	0.000	0.000	0.000
255	A	619	ALA	0	-0.019	0.020	43.864	0.000	0.000	0.000	0.000	0.000	0.000
256	A	620	VAL	0	-0.040	-0.039	45.370	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	621	MET	0	-0.033	-0.013	46.633	0.000	0.000	0.000	0.000	0.000	0.000
258	A	622	ASP	-1	-0.861	-0.931	48.768	0.016	0.016	0.000	0.000	0.000	0.000
259	A	623	TYR	0	-0.064	-0.049	50.537	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	624	SER	0	0.064	0.020	53.107	0.000	0.000	0.000	0.000	0.000	0.000
261	A	625	GLN	0	-0.006	-0.013	55.185	0.000	0.000	0.000	0.000	0.000	0.000
262	A	626	PHE	0	0.000	0.002	53.358	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	627	SER	0	-0.008	-0.007	50.259	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	628	ASN	0	-0.041	-0.010	51.788	0.001	0.001	0.000	0.000	0.000	0.000
265	A	629	LEU	0	0.040	0.022	48.784	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	630	THR	0	-0.026	-0.011	50.107	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	631	ILE	0	0.010	-0.002	49.334	0.000	0.000	0.000	0.000	0.000	0.000
268	A	632	GLN	0	-0.024	-0.030	47.519	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	633	GLY	0	-0.031	0.004	49.854	0.000	0.000	0.000	0.000	0.000	0.000
270	A	634	ASP	-1	-0.804	-0.904	49.526	0.015	0.015	0.000	0.000	0.000	0.000
271	A	635	PHE	0	-0.005	-0.022	49.202	0.000	0.000	0.000	0.000	0.000	0.000
272	A	636	ILE	0	0.004	-0.002	47.738	0.000	0.000	0.000	0.000	0.000	0.000
273	A	637	ASN	0	0.015	0.020	48.698	0.002	0.002	0.000	0.000	0.000	0.000
274	A	638	ASN	0	0.046	0.010	45.364	0.000	0.000	0.000	0.000	0.000	0.000
275	A	639	GLN	0	0.005	0.011	47.866	0.003	0.003	0.000	0.000	0.000	0.000
276	A	640	GLY	0	0.078	0.060	48.707	0.002	0.002	0.000	0.000	0.000	0.000
277	A	641	THR	0	-0.084	-0.053	49.359	0.000	0.000	0.000	0.000	0.000	0.000
278	A	642	ILE	0	0.008	0.010	50.646	0.000	0.000	0.000	0.000	0.000	0.000
279	A	643	ASN	0	-0.051	-0.037	51.342	0.000	0.000	0.000	0.000	0.000	0.000
280	A	644	TYR	0	-0.018	-0.033	54.365	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	645	LEU	0	-0.023	-0.019	55.514	0.000	0.000	0.000	0.000	0.000	0.000
282	A	646	VAL	0	-0.008	0.007	57.797	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	647	ARG	1	0.919	0.953	57.357	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	648	GLY	0	0.029	0.013	62.275	0.000	0.000	0.000	0.000	0.000	0.000
285	A	649	GLY	0	0.051	0.026	65.887	0.000	0.000	0.000	0.000	0.000	0.000
286	A	650	LYS	1	0.943	0.975	64.652	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	651	VAL	0	0.046	0.021	60.382	0.000	0.000	0.000	0.000	0.000	0.000
288	A	652	ALA	0	0.001	0.008	57.239	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	653	THR	0	-0.022	-0.037	59.012	0.001	0.001	0.000	0.000	0.000	0.000
290	A	654	LEU	0	-0.013	0.017	52.703	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	655	ASN	0	-0.014	-0.024	56.226	0.001	0.001	0.000	0.000	0.000	0.000
292	A	656	VAL	0	-0.024	-0.015	53.361	0.000	0.000	0.000	0.000	0.000	0.000
293	A	657	GLY	0	0.000	0.000	54.064	0.000	0.000	0.000	0.000	0.000	0.000
294	A	658	ASN	0	-0.102	-0.070	53.377	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	659	ALA	0	0.025	0.023	54.147	0.000	0.000	0.000	0.000	0.000	0.000
296	A	660	ALA	0	0.011	-0.002	53.567	0.000	0.000	0.000	0.000	0.000	0.000
297	A	661	ALA	0	0.015	0.014	52.208	0.000	0.000	0.000	0.000	0.000	0.000
298	A	662	MET	0	-0.091	-0.037	53.080	0.000	0.000	0.000	0.000	0.000	0.000
299	A	663	MET	0	0.006	0.006	50.924	0.001	0.001	0.000	0.000	0.000	0.000
300	A	664	PHE	0	-0.004	-0.019	52.607	0.000	0.000	0.000	0.000	0.000	0.000
301	A	665	ASN	0	0.061	0.020	50.416	0.000	0.000	0.000	0.000	0.000	0.000
302	A	666	ASN	0	-0.001	-0.012	54.059	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	667	ASP	-1	-0.889	-0.918	50.749	0.040	0.040	0.000	0.000	0.000	0.000
304	A	668	ILE	0	-0.044	-0.026	54.430	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	669	ASP	-1	-0.910	-0.969	53.419	0.034	0.034	0.000	0.000	0.000	0.000
306	A	670	SER	0	0.014	0.003	52.159	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	671	ALA	0	-0.026	0.000	53.760	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	672	THR	0	-0.064	-0.048	55.739	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	673	GLY	0	0.000	0.001	58.334	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	674	PHE	0	-0.006	-0.015	59.102	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	675	TYR	0	0.018	0.023	57.359	0.002	0.002	0.000	0.000	0.000	0.000
312	A	676	LYS	1	0.922	0.948	49.260	-0.035	-0.035	0.000	0.000	0.000	0.000
313	A	677	PRO	0	-0.033	-0.022	55.455	0.000	0.000	0.000	0.000	0.000	0.000
314	A	678	LEU	0	0.005	0.012	53.465	0.001	0.001	0.000	0.000	0.000	0.000
315	A	679	ILE	0	-0.032	0.001	54.587	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	680	LYS	1	0.906	0.965	53.665	-0.022	-0.022	0.000	0.000	0.000	0.000
317	A	681	ILE	0	0.036	0.035	57.576	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	682	ASN	0	0.027	0.003	58.163	0.000	0.000	0.000	0.000	0.000	0.000
319	A	683	SER	0	0.015	0.003	60.210	0.000	0.000	0.000	0.000	0.000	0.000
320	A	684	ALA	0	0.006	-0.003	63.183	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	685	GLN	0	0.048	0.023	65.045	0.000	0.000	0.000	0.000	0.000	0.000
322	A	686	ASP	-1	-0.923	-0.960	65.700	0.007	0.007	0.000	0.000	0.000	0.000
323	A	687	LEU	0	-0.094	-0.026	64.648	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	688	ILE	0	-0.035	-0.009	68.004	0.000	0.000	0.000	0.000	0.000	0.000
325	A	689	LYS	1	0.931	0.976	70.975	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	690	ASN	0	0.006	-0.014	73.611	0.000	0.000	0.000	0.000	0.000	0.000
327	A	691	THR	0	-0.020	-0.008	70.359	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	692	GLU	-1	-0.850	-0.903	68.333	0.008	0.008	0.000	0.000	0.000	0.000
329	A	693	HIS	0	-0.032	-0.016	65.093	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	694	VAL	0	0.008	-0.008	62.961	0.001	0.001	0.000	0.000	0.000	0.000
331	A	695	LEU	0	0.037	0.033	60.148	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	696	LEU	0	0.005	0.015	55.629	0.000	0.000	0.000	0.000	0.000	0.000
333	A	697	LYS	1	0.901	0.957	59.036	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	698	ALA	0	0.031	0.032	57.410	0.000	0.000	0.000	0.000	0.000	0.000
335	A	699	LYS	1	0.900	0.950	57.668	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	700	ILE	0	0.019	0.012	58.168	0.000	0.000	0.000	0.000	0.000	0.000
337	A	701	ILE	0	-0.063	-0.004	58.219	0.000	0.000	0.000	0.000	0.000	0.000
338	A	702	GLY	0	0.032	0.018	57.481	0.000	0.000	0.000	0.000	0.000	0.000
339	A	703	TYR	0	-0.003	-0.020	57.155	0.000	0.000	0.000	0.000	0.000	0.000
340	A	704	GLY	0	0.024	0.010	55.880	0.000	0.000	0.000	0.000	0.000	0.000
341	A	705	ASN	0	-0.045	-0.029	55.748	0.002	0.002	0.000	0.000	0.000	0.000
342	A	706	VAL	0	0.021	-0.004	50.269	0.000	0.000	0.000	0.000	0.000	0.000
343	A	707	SER	0	0.042	0.012	52.916	0.002	0.002	0.000	0.000	0.000	0.000
344	A	708	THR	0	-0.019	-0.017	54.499	0.000	0.000	0.000	0.000	0.000	0.000
345	A	709	GLY	0	-0.031	0.026	55.381	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	710	THR	0	-0.077	-0.077	56.059	0.001	0.001	0.000	0.000	0.000	0.000
347	A	711	ASN	0	0.046	0.026	58.601	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	712	GLY	0	0.029	0.041	62.240	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	713	ILE	0	-0.018	-0.009	62.530	0.001	0.001	0.000	0.000	0.000	0.000
350	A	714	SER	0	-0.001	0.001	63.486	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	715	ASN	0	0.048	0.007	65.278	0.000	0.000	0.000	0.000	0.000	0.000
352	A	716	VAL	0	-0.030	0.006	66.016	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	717	ASN	0	0.081	0.035	65.535	0.001	0.001	0.000	0.000	0.000	0.000
354	A	718	LEU	0	0.069	0.004	60.173	0.000	0.000	0.000	0.000	0.000	0.000
355	A	719	GLU	-1	-0.875	-0.920	62.362	0.018	0.018	0.000	0.000	0.000	0.000
356	A	720	GLU	-1	-0.908	-0.961	64.339	0.016	0.016	0.000	0.000	0.000	0.000
357	A	721	GLN	0	-0.007	-0.008	61.135	0.001	0.001	0.000	0.000	0.000	0.000
358	A	722	PHE	0	0.010	-0.001	57.238	0.000	0.000	0.000	0.000	0.000	0.000
359	A	723	LYS	1	0.884	0.953	61.178	-0.015	-0.015	0.000	0.000	0.000	0.000
360	A	724	GLU	-1	-0.942	-0.962	62.670	0.021	0.021	0.000	0.000	0.000	0.000
361	A	725	ARG	1	0.813	0.911	57.085	-0.026	-0.026	0.000	0.000	0.000	0.000
362	A	726	LEU	0	0.019	0.010	58.665	0.000	0.000	0.000	0.000	0.000	0.000
363	A	727	ALA	0	-0.010	-0.016	59.532	0.000	0.000	0.000	0.000	0.000	0.000
364	A	728	LEU	0	-0.013	-0.016	61.082	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	729	TYR	0	0.004	-0.004	58.706	0.001	0.001	0.000	0.000	0.000	0.000
366	A	730	ASN	0	0.030	-0.008	63.160	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	731	ASN	0	0.028	0.016	62.468	0.000	0.000	0.000	0.000	0.000	0.000
368	A	732	ASN	0	-0.050	-0.044	57.587	0.001	0.001	0.000	0.000	0.000	0.000
369	A	733	ASN	0	0.039	0.026	60.842	0.001	0.001	0.000	0.000	0.000	0.000
370	A	734	ARG	1	0.750	0.855	61.103	-0.021	-0.021	0.000	0.000	0.000	0.000
371	A	735	MET	0	0.035	0.015	63.998	0.000	0.000	0.000	0.000	0.000	0.000
372	A	736	ASP	-1	-0.754	-0.827	64.300	0.017	0.017	0.000	0.000	0.000	0.000
373	A	737	THR	0	-0.019	-0.026	65.283	0.000	0.000	0.000	0.000	0.000	0.000
374	A	738	CYS	0	-0.062	-0.013	65.930	0.000	0.000	0.000	0.000	0.000	0.000
375	A	739	VAL	0	0.034	0.025	62.994	0.000	0.000	0.000	0.000	0.000	0.000
376	A	740	VAL	0	-0.020	0.002	66.057	0.000	0.000	0.000	0.000	0.000	0.000
377	A	741	ARG	1	0.946	0.958	60.560	-0.025	-0.025	0.000	0.000	0.000	0.000
378	A	742	ASN	0	0.005	-0.004	65.387	0.000	0.000	0.000	0.000	0.000	0.000
379	A	743	THR	0	0.099	0.020	69.278	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	744	ASP	-1	-0.896	-0.938	66.726	0.019	0.019	0.000	0.000	0.000	0.000
381	A	745	ASP	-1	-0.837	-0.911	65.223	0.022	0.022	0.000	0.000	0.000	0.000
382	A	746	ILE	0	-0.055	-0.012	67.837	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	747	LYS	1	0.981	1.002	70.064	-0.018	-0.018	0.000	0.000	0.000	0.000
384	A	748	ALA	0	0.016	0.023	65.994	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	750	GLY	0	0.025	-0.013	69.739	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	751	MET	0	-0.028	-0.015	68.392	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	752	ALA	0	-0.057	-0.019	67.468	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	753	ILE	0	-0.070	-0.038	68.936	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	754	GLY	0	0.014	0.025	72.189	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	755	ASN	0	0.003	0.001	74.260	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	756	GLN	0	0.071	0.004	76.127	0.001	0.001	0.000	0.000	0.000	0.000
392	A	757	SER	0	0.003	0.002	78.009	0.000	0.000	0.000	0.000	0.000	0.000
393	A	758	MET	0	-0.052	0.002	73.527	0.000	0.000	0.000	0.000	0.000	0.000
394	A	759	VAL	0	0.009	0.007	72.731	0.001	0.001	0.000	0.000	0.000	0.000
395	A	760	ASN	0	-0.034	-0.020	74.879	0.001	0.001	0.000	0.000	0.000	0.000
396	A	761	ASN	0	-0.025	-0.014	78.033	0.000	0.000	0.000	0.000	0.000	0.000
397	A	762	PRO	0	0.074	0.037	74.285	0.000	0.000	0.000	0.000	0.000	0.000
398	A	763	ASP	-1	-0.920	-0.969	76.322	0.017	0.017	0.000	0.000	0.000	0.000
399	A	764	ASN	0	-0.008	-0.006	78.217	0.000	0.000	0.000	0.000	0.000	0.000
400	A	765	TYR	0	-0.075	-0.046	76.252	0.000	0.000	0.000	0.000	0.000	0.000
401	A	766	LYS	1	1.010	1.004	76.013	-0.017	-0.017	0.000	0.000	0.000	0.000
402	A	767	TYR	0	0.038	0.036	75.852	0.001	0.001	0.000	0.000	0.000	0.000
403	A	768	LEU	0	-0.026	-0.022	73.007	0.000	0.000	0.000	0.000	0.000	0.000
404	A	769	ILE	0	-0.033	-0.003	70.649	0.001	0.001	0.000	0.000	0.000	0.000
405	A	770	GLY	0	-0.015	-0.002	69.005	0.000	0.000	0.000	0.000	0.000	0.000
406	A	771	LYS	1	0.886	0.953	69.510	-0.019	-0.019	0.000	0.000	0.000	0.000
407	A	772	ALA	0	0.015	0.005	66.509	0.000	0.000	0.000	0.000	0.000	0.000
408	A	773	TRP	0	-0.009	-0.019	68.582	0.000	0.000	0.000	0.000	0.000	0.000
409	A	774	LYS	1	0.949	0.979	68.631	-0.018	-0.018	0.000	0.000	0.000	0.000
410	A	775	ASN	0	0.033	0.017	70.414	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	776	ILE	0	0.058	0.030	71.796	0.000	0.000	0.000	0.000	0.000	0.000
412	A	777	GLY	0	0.020	0.012	73.960	0.000	0.000	0.000	0.000	0.000	0.000
413	A	778	ILE	0	0.012	0.009	67.830	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	779	SER	0	-0.058	-0.023	71.068	0.001	0.001	0.000	0.000	0.000	0.000
415	A	780	LYS	1	0.871	0.910	64.598	-0.017	-0.017	0.000	0.000	0.000	0.000
416	A	781	THR	0	-0.019	-0.009	66.914	0.000	0.000	0.000	0.000	0.000	0.000
417	A	782	ALA	0	0.015	0.005	63.044	0.000	0.000	0.000	0.000	0.000	0.000
418	A	783	ASN	0	0.066	0.045	64.771	0.000	0.000	0.000	0.000	0.000	0.000
419	A	784	GLY	0	0.093	0.046	63.040	0.000	0.000	0.000	0.000	0.000	0.000
420	A	785	SER	0	-0.031	-0.022	62.670	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	786	LYS	1	0.897	0.939	62.528	-0.009	-0.009	0.000	0.000	0.000	0.000
422	A	787	ILE	0	0.027	0.022	58.959	0.001	0.001	0.000	0.000	0.000	0.000
423	A	788	SER	0	-0.089	-0.073	63.105	0.000	0.000	0.000	0.000	0.000	0.000
424	A	789	VAL	0	0.024	0.020	64.850	0.001	0.001	0.000	0.000	0.000	0.000
425	A	790	TYR	0	0.043	0.030	67.243	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	791	TYR	0	-0.038	-0.012	69.974	0.000	0.000	0.000	0.000	0.000	0.000
427	A	792	LEU	0	0.040	0.002	71.951	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	793	GLY	0	-0.034	-0.008	74.615	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	794	ASN	0	-0.040	-0.007	72.359	0.001	0.001	0.000	0.000	0.000	0.000
430	A	795	SER	0	0.019	0.014	75.183	0.000	0.000	0.000	0.000	0.000	0.000
431	A	796	THR	0	0.007	-0.008	76.100	0.000	0.000	0.000	0.000	0.000	0.000
432	A	797	PRO	0	-0.012	-0.007	75.107	0.000	0.000	0.000	0.000	0.000	0.000
433	A	798	THR	0	-0.018	0.015	77.797	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	799	GLU	-1	-0.895	-0.963	79.732	0.016	0.016	0.000	0.000	0.000	0.000
435	A	800	ASN	0	-0.009	-0.016	80.266	0.001	0.001	0.000	0.000	0.000	0.000
436	A	801	GLY	0	-0.015	-0.012	80.138	0.000	0.000	0.000	0.000	0.000	0.000
437	A	802	GLY	0	0.030	0.019	78.058	0.000	0.000	0.000	0.000	0.000	0.000
438	A	803	ASN	0	-0.041	-0.037	74.336	0.000	0.000	0.000	0.000	0.000	0.000
439	A	804	THR	0	0.000	0.007	72.633	0.000	0.000	0.000	0.000	0.000	0.000
440	A	805	THR	0	-0.031	-0.015	68.047	0.000	0.000	0.000	0.000	0.000	0.000
441	A	806	ASN	0	0.018	0.018	69.633	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	807	LEU	0	-0.009	-0.013	64.611	0.000	0.000	0.000	0.000	0.000	0.000
443	A	808	PRO	0	-0.014	-0.004	61.399	0.000	0.000	0.000	0.000	0.000	0.000
444	A	809	THR	0	-0.013	0.003	62.310	0.000	0.000	0.000	0.000	0.000	0.000
445	A	810	ASN	0	0.022	0.003	55.219	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	811	THR	0	-0.005	0.018	56.024	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:355:THR)