FMO DATABASE

FMODB ID: 8NJ7Y

Calculation Name: 1K25-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1K25

Chain ID: A

ChEMBL ID:

UniProt ID: O34006

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

Apendix: None

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	561
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11449284.165991
FMO2-HF: Nuclear repulsion	11234355.091601
FMO2-HF: Total energy	-214929.07439
FMO2-MP2: Total energy	-215558.47464

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:67:GLN)

Summations of interaction energy for fragment #1(A:67: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.
-17.286	-12.484	11.11	-6.854	-9.057	-0.058

Interaction energy analysis for fragmet #1(A:67:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.006

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	69	THR	0	0.047	0.014	3.111	-0.855	1.338	0.029	-0.892	-1.330	0.003
4	A	70	ARG	1	0.915	0.996	5.501	0.160	0.160	0.000	0.000	0.000	0.000
5	A	71	THR	0	0.051	0.015	9.271	0.295	0.295	0.000	0.000	0.000	0.000
6	A	72	VAL	0	-0.088	-0.035	11.625	-0.168	-0.168	0.000	0.000	0.000	0.000
7	A	73	PRO	0	-0.013	0.001	15.211	0.051	0.051	0.000	0.000	0.000	0.000
8	A	74	ALA	0	0.038	0.011	17.885	-0.072	-0.072	0.000	0.000	0.000	0.000
9	A	75	LYS	1	0.920	0.976	20.374	-0.273	-0.273	0.000	0.000	0.000	0.000
10	A	76	ARG	1	0.769	0.885	24.115	-0.375	-0.375	0.000	0.000	0.000	0.000
11	A	77	GLY	0	0.030	0.017	25.571	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	78	THR	0	-0.076	-0.045	28.754	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	79	ILE	0	0.020	0.014	32.274	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	80	TYR	0	0.005	0.006	34.163	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	81	ASP	-1	-0.721	-0.872	38.004	0.149	0.149	0.000	0.000	0.000	0.000
16	A	82	ARG	1	0.789	0.899	41.572	-0.143	-0.143	0.000	0.000	0.000	0.000
17	A	83	ASN	0	-0.044	-0.016	43.785	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	84	GLY	0	-0.024	-0.006	40.336	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	85	VAL	0	-0.042	-0.010	39.913	0.002	0.002	0.000	0.000	0.000	0.000
20	A	86	PRO	0	-0.004	0.006	36.752	0.006	0.006	0.000	0.000	0.000	0.000
21	A	87	ILE	0	-0.023	0.007	37.304	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	88	ALA	0	0.005	0.001	33.344	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	89	GLU	-1	-0.945	-0.999	31.995	0.190	0.190	0.000	0.000	0.000	0.000
24	A	90	ASP	-1	-0.875	-0.944	26.404	0.285	0.285	0.000	0.000	0.000	0.000
25	A	91	ALA	0	-0.015	-0.009	28.541	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	92	THR	0	-0.091	-0.023	24.296	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	93	SER	0	-0.014	-0.004	25.355	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	94	TYR	0	0.027	0.004	23.226	0.021	0.021	0.000	0.000	0.000	0.000
29	A	95	ASN	0	-0.002	0.010	22.515	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	96	VAL	0	0.026	0.002	22.706	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	97	TYR	0	-0.003	-0.015	15.512	0.018	0.018	0.000	0.000	0.000	0.000
32	A	98	ALA	0	0.004	0.013	20.965	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	99	VAL	0	-0.005	0.001	15.869	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	181	THR	0	-0.024	-0.018	18.403	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	182	THR	0	-0.045	-0.026	18.574	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	183	SER	0	-0.045	-0.019	19.985	0.036	0.036	0.000	0.000	0.000	0.000
37	A	184	PRO	0	0.050	0.034	20.952	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	185	ASN	0	0.044	0.005	23.931	0.007	0.007	0.000	0.000	0.000	0.000
39	A	186	ARG	1	0.785	0.878	27.300	-0.275	-0.275	0.000	0.000	0.000	0.000
40	A	187	SER	0	0.003	0.016	30.081	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	188	TYR	0	-0.015	-0.060	32.120	0.011	0.011	0.000	0.000	0.000	0.000
42	A	189	PRO	0	-0.014	-0.017	36.686	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	190	ASN	0	-0.028	-0.006	39.587	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	191	GLY	0	0.008	0.013	40.458	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	192	GLN	0	-0.104	-0.059	41.361	0.008	0.008	0.000	0.000	0.000	0.000
46	A	193	PHE	0	0.033	0.003	41.732	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	194	ALA	0	-0.046	-0.009	41.688	0.008	0.008	0.000	0.000	0.000	0.000
48	A	195	SER	0	-0.029	-0.043	39.830	0.006	0.006	0.000	0.000	0.000	0.000
49	A	196	SER	0	-0.026	-0.008	39.090	0.008	0.008	0.000	0.000	0.000	0.000
50	A	197	PHE	0	0.020	0.021	38.731	0.010	0.010	0.000	0.000	0.000	0.000
51	A	198	ILE	0	0.020	0.018	35.586	0.013	0.013	0.000	0.000	0.000	0.000
52	A	199	GLY	0	0.084	0.047	34.357	0.017	0.017	0.000	0.000	0.000	0.000
53	A	200	LEU	0	-0.064	-0.046	31.897	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	201	ALA	0	0.010	0.001	27.101	0.021	0.021	0.000	0.000	0.000	0.000
55	A	202	GLN	0	0.000	0.022	27.046	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	203	LEU	0	0.021	-0.002	21.483	0.024	0.024	0.000	0.000	0.000	0.000
57	A	204	HIS	0	-0.014	-0.002	19.887	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	205	GLU	-1	-0.931	-0.975	17.222	0.482	0.482	0.000	0.000	0.000	0.000
59	A	206	ASN	0	-0.038	-0.003	14.847	-0.085	-0.085	0.000	0.000	0.000	0.000
60	A	207	GLU	-1	-0.927	-0.941	14.503	0.652	0.652	0.000	0.000	0.000	0.000
61	A	208	ASP	-1	-0.858	-0.976	10.599	1.786	1.786	0.000	0.000	0.000	0.000
62	A	209	GLY	0	-0.014	0.015	12.611	0.006	0.006	0.000	0.000	0.000	0.000
63	A	210	SER	0	-0.090	-0.053	12.212	-0.066	-0.066	0.000	0.000	0.000	0.000
64	A	211	LYS	1	0.874	0.944	14.119	-0.429	-0.429	0.000	0.000	0.000	0.000
65	A	212	SER	0	0.035	-0.010	17.472	0.013	0.013	0.000	0.000	0.000	0.000
66	A	213	LEU	0	-0.046	-0.011	19.866	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	214	LEU	0	0.013	0.029	22.597	0.023	0.023	0.000	0.000	0.000	0.000
68	A	215	GLY	0	-0.023	-0.007	24.411	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	216	THR	0	-0.029	-0.044	27.636	0.014	0.014	0.000	0.000	0.000	0.000
70	A	217	SER	0	0.003	-0.008	29.828	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	218	GLY	0	0.114	0.071	33.316	0.004	0.004	0.000	0.000	0.000	0.000
72	A	219	MET	0	0.009	0.002	33.523	0.015	0.015	0.000	0.000	0.000	0.000
73	A	220	GLU	-1	-0.750	-0.816	29.852	0.306	0.306	0.000	0.000	0.000	0.000
74	A	221	SER	0	-0.024	-0.012	29.027	0.026	0.026	0.000	0.000	0.000	0.000
75	A	222	SER	0	0.009	0.022	29.281	0.014	0.014	0.000	0.000	0.000	0.000
76	A	223	LEU	0	-0.045	-0.042	30.638	0.007	0.007	0.000	0.000	0.000	0.000
77	A	224	ASN	0	0.091	0.049	23.413	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	225	SER	0	-0.005	0.001	23.942	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	226	ILE	0	-0.038	-0.020	24.732	0.020	0.020	0.000	0.000	0.000	0.000
80	A	227	LEU	0	-0.011	0.003	27.183	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	228	ALA	0	-0.014	-0.011	22.231	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	229	GLY	0	0.022	0.033	22.153	0.013	0.013	0.000	0.000	0.000	0.000
83	A	230	THR	0	-0.085	-0.051	16.489	0.053	0.053	0.000	0.000	0.000	0.000
84	A	231	ASP	-1	-0.788	-0.894	14.611	0.771	0.771	0.000	0.000	0.000	0.000
85	A	232	GLY	0	0.006	-0.007	13.933	0.078	0.078	0.000	0.000	0.000	0.000
86	A	233	ILE	0	-0.059	-0.023	7.642	-0.060	-0.060	0.000	0.000	0.000	0.000
87	A	234	ILE	0	-0.023	-0.012	8.579	0.006	0.006	0.000	0.000	0.000	0.000
88	A	235	THR	0	-0.006	-0.030	3.010	0.071	0.567	0.041	-0.090	-0.447	0.000
89	A	236	TYR	0	-0.022	0.002	4.811	0.126	0.126	0.000	0.000	0.000	0.000
90	A	237	GLU	-1	-0.802	-0.927	2.197	-26.781	-25.431	11.018	-5.577	-6.791	-0.062
91	A	238	LYS	1	0.812	0.915	2.907	4.118	4.706	0.022	-0.239	-0.370	0.001
92	A	239	ASP	-1	-0.760	-0.861	3.919	-2.999	-2.824	0.000	-0.056	-0.119	0.000
93	A	240	ARG	1	0.922	0.966	6.723	1.656	1.656	0.000	0.000	0.000	0.000
94	A	241	VAL	0	-0.068	-0.048	9.833	0.197	0.197	0.000	0.000	0.000	0.000
95	A	242	GLY	0	-0.030	-0.029	9.568	0.237	0.237	0.000	0.000	0.000	0.000
96	A	243	ASN	0	-0.008	0.008	7.550	-0.418	-0.418	0.000	0.000	0.000	0.000
97	A	244	ILE	0	-0.020	-0.017	5.833	0.480	0.480	0.000	0.000	0.000	0.000
98	A	245	VAL	0	0.029	-0.001	8.444	0.129	0.129	0.000	0.000	0.000	0.000
99	A	246	PRO	0	-0.064	-0.038	9.878	0.059	0.059	0.000	0.000	0.000	0.000
100	A	247	GLY	0	0.004	0.012	6.549	0.131	0.131	0.000	0.000	0.000	0.000
101	A	248	THR	0	-0.066	-0.033	6.496	0.295	0.295	0.000	0.000	0.000	0.000
102	A	249	GLU	-1	-0.788	-0.898	6.733	1.665	1.665	0.000	0.000	0.000	0.000
103	A	250	LEU	0	-0.077	-0.037	8.427	0.100	0.100	0.000	0.000	0.000	0.000
104	A	251	VAL	0	0.063	0.018	5.656	-0.090	-0.090	0.000	0.000	0.000	0.000
105	A	252	SER	0	-0.010	-0.002	9.075	-0.053	-0.053	0.000	0.000	0.000	0.000
106	A	253	GLN	0	-0.019	0.010	11.680	-0.251	-0.251	0.000	0.000	0.000	0.000
107	A	254	GLN	0	-0.063	-0.038	13.465	-0.103	-0.103	0.000	0.000	0.000	0.000
108	A	255	THR	0	0.022	0.010	15.802	-0.030	-0.030	0.000	0.000	0.000	0.000
109	A	256	VAL	0	-0.040	-0.010	17.629	-0.078	-0.078	0.000	0.000	0.000	0.000
110	A	257	ASP	-1	-0.871	-0.934	21.072	0.424	0.424	0.000	0.000	0.000	0.000
111	A	258	GLY	0	0.029	0.021	23.634	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	259	LYS	1	0.876	0.946	25.519	-0.434	-0.434	0.000	0.000	0.000	0.000
113	A	260	ASP	-1	-0.840	-0.909	29.097	0.264	0.264	0.000	0.000	0.000	0.000
114	A	261	VAL	0	-0.031	-0.037	32.021	0.000	0.000	0.000	0.000	0.000	0.000
115	A	262	TYR	0	-0.025	0.001	34.682	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	263	THR	0	-0.002	-0.007	38.020	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	264	THR	0	-0.019	-0.016	40.070	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	265	LEU	0	-0.018	0.007	41.227	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	266	SER	0	0.034	0.010	44.756	0.000	0.000	0.000	0.000	0.000	0.000
120	A	267	SER	0	0.035	-0.004	44.231	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	268	PRO	0	-0.009	0.007	46.226	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	269	LEU	0	-0.015	-0.025	49.668	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	270	GLN	0	0.026	0.005	44.815	0.000	0.000	0.000	0.000	0.000	0.000
124	A	271	SER	0	0.026	0.012	47.162	0.001	0.001	0.000	0.000	0.000	0.000
125	A	272	PHE	0	-0.081	-0.032	48.604	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	273	MET	0	0.031	0.017	50.369	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	274	GLU	-1	-0.782	-0.910	46.519	0.128	0.128	0.000	0.000	0.000	0.000
128	A	275	THR	0	-0.019	-0.013	50.144	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	276	GLN	0	-0.039	-0.011	52.971	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	277	MET	0	0.034	0.026	51.403	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	278	ASP	-1	-0.763	-0.856	50.615	0.105	0.105	0.000	0.000	0.000	0.000
132	A	279	ALA	0	0.001	0.001	53.548	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	280	PHE	0	-0.068	-0.059	56.417	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	281	LEU	0	-0.008	-0.018	51.919	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	282	GLU	-1	-0.877	-0.939	55.853	0.076	0.076	0.000	0.000	0.000	0.000
136	A	283	LYS	1	0.815	0.916	57.877	-0.069	-0.069	0.000	0.000	0.000	0.000
137	A	284	VAL	0	-0.065	-0.030	58.740	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	285	LYS	1	0.870	0.939	54.555	-0.084	-0.084	0.000	0.000	0.000	0.000
139	A	286	GLY	0	0.037	-0.007	56.525	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	287	LYS	1	0.863	0.943	53.614	-0.084	-0.084	0.000	0.000	0.000	0.000
141	A	288	TYR	0	-0.013	0.008	47.797	0.004	0.004	0.000	0.000	0.000	0.000
142	A	289	MET	0	0.000	0.038	51.369	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	290	THR	0	-0.021	-0.019	49.911	0.008	0.008	0.000	0.000	0.000	0.000
144	A	291	ALA	0	-0.007	-0.011	50.737	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	292	THR	0	-0.007	0.013	48.375	0.006	0.006	0.000	0.000	0.000	0.000
146	A	293	LEU	0	0.007	0.014	50.695	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	294	VAL	0	-0.013	-0.032	49.584	0.005	0.005	0.000	0.000	0.000	0.000
148	A	295	SER	0	0.009	0.021	50.746	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	296	ALA	0	0.043	0.005	51.906	0.005	0.005	0.000	0.000	0.000	0.000
150	A	297	LYS	1	0.903	0.940	53.494	-0.092	-0.092	0.000	0.000	0.000	0.000
151	A	298	THR	0	-0.134	-0.072	48.800	0.002	0.002	0.000	0.000	0.000	0.000
152	A	299	GLY	0	0.066	0.039	49.276	0.005	0.005	0.000	0.000	0.000	0.000
153	A	300	GLU	-1	-0.812	-0.895	45.546	0.157	0.157	0.000	0.000	0.000	0.000
154	A	301	ILE	0	0.010	0.002	43.866	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	302	LEU	0	-0.004	0.008	46.002	0.005	0.005	0.000	0.000	0.000	0.000
156	A	303	ALA	0	-0.006	-0.011	47.306	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	304	THR	0	0.018	0.008	44.864	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	305	THR	0	0.055	0.024	46.232	0.002	0.002	0.000	0.000	0.000	0.000
159	A	306	GLN	0	0.000	0.009	43.995	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	307	ARG	1	0.787	0.920	47.313	-0.116	-0.116	0.000	0.000	0.000	0.000
161	A	308	PRO	0	0.049	-0.003	46.133	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	309	THR	0	0.041	0.011	43.712	0.004	0.004	0.000	0.000	0.000	0.000
163	A	310	PHE	0	0.040	0.024	37.149	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	311	ASN	0	0.066	0.057	40.664	0.011	0.011	0.000	0.000	0.000	0.000
165	A	312	ALA	0	0.048	-0.007	37.170	0.004	0.004	0.000	0.000	0.000	0.000
166	A	313	ASP	-1	-0.884	-0.931	35.779	0.175	0.175	0.000	0.000	0.000	0.000
167	A	314	THR	0	-0.030	-0.049	36.103	0.004	0.004	0.000	0.000	0.000	0.000
168	A	315	LYS	1	0.852	0.941	32.883	-0.206	-0.206	0.000	0.000	0.000	0.000
169	A	316	GLU	-1	-0.877	-0.930	37.721	0.109	0.109	0.000	0.000	0.000	0.000
170	A	317	GLY	0	-0.006	-0.005	41.369	0.002	0.002	0.000	0.000	0.000	0.000
171	A	318	ILE	0	-0.055	-0.015	36.999	0.001	0.001	0.000	0.000	0.000	0.000
172	A	319	THR	0	-0.057	-0.034	39.905	0.000	0.000	0.000	0.000	0.000	0.000
173	A	320	GLU	-1	-0.966	-0.990	38.561	0.140	0.140	0.000	0.000	0.000	0.000
174	A	321	ASP	-1	-0.911	-0.954	39.477	0.131	0.131	0.000	0.000	0.000	0.000
175	A	322	PHE	0	-0.009	0.010	38.993	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	323	VAL	0	-0.026	-0.020	40.353	0.009	0.009	0.000	0.000	0.000	0.000
177	A	324	TRP	0	0.018	0.000	34.885	0.000	0.000	0.000	0.000	0.000	0.000
178	A	325	ARG	1	0.918	0.972	39.454	-0.137	-0.137	0.000	0.000	0.000	0.000
179	A	326	ASP	-1	-0.774	-0.891	40.430	0.171	0.171	0.000	0.000	0.000	0.000
180	A	327	ILE	0	0.063	0.016	42.409	0.000	0.000	0.000	0.000	0.000	0.000
181	A	328	LEU	0	-0.065	-0.049	43.821	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	329	TYR	0	-0.033	-0.040	37.477	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	330	GLN	0	0.007	0.003	37.548	0.000	0.000	0.000	0.000	0.000	0.000
184	A	331	SER	0	-0.022	-0.039	43.206	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	332	ASN	0	0.001	0.021	46.634	0.000	0.000	0.000	0.000	0.000	0.000
186	A	333	TYR	0	-0.022	-0.028	49.521	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	334	GLU	-1	-0.828	-0.912	52.873	0.100	0.100	0.000	0.000	0.000	0.000
188	A	335	PRO	0	-0.044	-0.013	55.550	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	336	GLY	0	0.010	0.015	57.380	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	337	SER	0	-0.067	-0.008	61.043	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	338	ALA	0	0.042	0.026	58.418	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	339	MET	0	0.061	0.040	56.998	0.001	0.001	0.000	0.000	0.000	0.000
193	A	340	LYS	1	0.946	0.933	60.359	-0.077	-0.077	0.000	0.000	0.000	0.000
194	A	341	VAL	0	0.021	0.008	61.465	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	342	MET	0	0.024	0.015	57.859	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	343	THR	0	-0.026	-0.036	61.793	0.000	0.000	0.000	0.000	0.000	0.000
197	A	344	LEU	0	-0.019	-0.014	64.719	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	345	ALA	0	0.007	0.010	63.133	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	346	SER	0	0.007	-0.031	62.743	0.000	0.000	0.000	0.000	0.000	0.000
200	A	347	SER	0	-0.011	-0.015	64.960	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	348	ILE	0	-0.027	-0.023	68.523	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	349	ASP	-1	-0.858	-0.922	65.158	0.083	0.083	0.000	0.000	0.000	0.000
203	A	350	ASN	0	-0.026	-0.022	67.661	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	351	ASN	0	-0.066	-0.033	69.378	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	352	THR	0	0.065	0.056	70.994	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	353	PHE	0	-0.045	-0.039	71.926	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	354	PRO	0	0.019	0.023	73.858	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	355	SER	0	0.054	-0.006	77.128	0.000	0.000	0.000	0.000	0.000	0.000
209	A	356	GLY	0	-0.069	0.003	80.322	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	357	GLU	-1	-0.889	-0.960	77.769	0.057	0.057	0.000	0.000	0.000	0.000
211	A	358	TYR	0	0.123	0.070	74.824	0.000	0.000	0.000	0.000	0.000	0.000
212	A	359	PHE	0	-0.102	-0.050	80.015	0.000	0.000	0.000	0.000	0.000	0.000
213	A	360	ASN	0	0.049	0.020	79.231	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	361	SER	0	-0.054	-0.031	79.164	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	362	SER	0	-0.014	-0.014	80.724	0.000	0.000	0.000	0.000	0.000	0.000
216	A	363	GLU	-1	-1.026	-1.001	83.014	0.048	0.048	0.000	0.000	0.000	0.000
217	A	364	LEU	0	-0.075	-0.024	77.300	0.000	0.000	0.000	0.000	0.000	0.000
218	A	395	SER	0	0.028	-0.006	70.133	0.002	0.002	0.000	0.000	0.000	0.000
219	A	396	SER	0	0.049	0.048	70.179	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	397	ASN	0	-0.078	-0.023	70.161	0.000	0.000	0.000	0.000	0.000	0.000
221	A	398	VAL	0	0.104	0.028	71.025	0.001	0.001	0.000	0.000	0.000	0.000
222	A	399	GLY	0	0.072	0.042	73.353	0.000	0.000	0.000	0.000	0.000	0.000
223	A	400	MET	0	-0.074	0.005	66.313	0.000	0.000	0.000	0.000	0.000	0.000
224	A	401	SER	0	-0.015	-0.017	68.935	0.001	0.001	0.000	0.000	0.000	0.000
225	A	402	LEU	0	0.060	-0.018	70.292	0.000	0.000	0.000	0.000	0.000	0.000
226	A	403	LEU	0	-0.060	-0.017	68.645	0.000	0.000	0.000	0.000	0.000	0.000
227	A	404	GLH	0	-0.044	-0.066	66.303	0.000	0.000	0.000	0.000	0.000	0.000
228	A	405	GLN	0	-0.028	0.008	69.038	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	406	LYN	0	-0.015	0.009	72.236	0.000	0.000	0.000	0.000	0.000	0.000
230	A	407	MET	0	-0.084	0.015	66.839	0.001	0.001	0.000	0.000	0.000	0.000
231	A	408	GLY	0	0.067	0.050	69.158	0.001	0.001	0.000	0.000	0.000	0.000
232	A	409	ASP	-1	-0.855	-0.937	65.470	0.078	0.078	0.000	0.000	0.000	0.000
233	A	410	ALA	0	-0.017	-0.001	64.350	0.002	0.002	0.000	0.000	0.000	0.000
234	A	411	THR	0	-0.021	-0.023	63.642	0.004	0.004	0.000	0.000	0.000	0.000
235	A	412	TRP	0	0.019	0.032	62.304	0.002	0.002	0.000	0.000	0.000	0.000
236	A	413	LEU	0	0.075	0.029	58.474	0.003	0.003	0.000	0.000	0.000	0.000
237	A	414	ASP	-1	-0.879	-0.937	59.287	0.101	0.101	0.000	0.000	0.000	0.000
238	A	415	TYR	0	0.007	-0.018	58.977	0.004	0.004	0.000	0.000	0.000	0.000
239	A	416	LEU	0	-0.046	-0.003	57.186	0.004	0.004	0.000	0.000	0.000	0.000
240	A	417	LYS	1	0.863	0.927	55.091	-0.106	-0.106	0.000	0.000	0.000	0.000
241	A	418	ARG	1	0.825	0.925	54.690	-0.094	-0.094	0.000	0.000	0.000	0.000
242	A	419	PHE	0	-0.037	-0.036	55.368	0.003	0.003	0.000	0.000	0.000	0.000
243	A	420	LYS	1	0.881	0.948	49.140	-0.137	-0.137	0.000	0.000	0.000	0.000
244	A	421	PHE	0	0.048	0.019	50.792	0.005	0.005	0.000	0.000	0.000	0.000
245	A	422	GLY	0	0.009	-0.034	50.919	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	423	VAL	0	-0.070	-0.035	46.133	0.005	0.005	0.000	0.000	0.000	0.000
247	A	424	PRO	0	-0.013	0.012	43.087	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	425	THR	0	-0.162	-0.099	43.906	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	426	ARG	1	0.908	0.939	40.378	-0.186	-0.186	0.000	0.000	0.000	0.000
250	A	427	PHE	0	0.005	-0.015	40.336	0.007	0.007	0.000	0.000	0.000	0.000
251	A	428	GLY	0	0.005	-0.008	36.984	0.003	0.003	0.000	0.000	0.000	0.000
252	A	429	LEU	0	-0.052	-0.004	35.767	0.015	0.015	0.000	0.000	0.000	0.000
253	A	430	THR	0	0.046	0.026	31.789	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	431	ASP	-1	-0.922	-0.960	34.607	0.258	0.258	0.000	0.000	0.000	0.000
255	A	432	GLU	-1	-0.668	-0.817	37.328	0.173	0.173	0.000	0.000	0.000	0.000
256	A	433	TYR	0	-0.071	-0.019	40.712	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	434	ALA	0	-0.018	-0.016	43.767	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	435	GLY	0	0.070	0.057	46.116	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	436	GLN	0	-0.100	-0.071	49.376	0.007	0.007	0.000	0.000	0.000	0.000
260	A	437	LEU	0	0.018	0.038	52.031	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	438	PRO	0	-0.014	0.011	55.221	0.000	0.000	0.000	0.000	0.000	0.000
262	A	439	ALA	0	-0.002	-0.006	57.941	0.001	0.001	0.000	0.000	0.000	0.000
263	A	440	ASP	-1	-0.907	-0.949	59.370	0.088	0.088	0.000	0.000	0.000	0.000
264	A	441	ASN	0	-0.036	-0.037	61.366	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	442	ILE	0	0.088	0.023	64.523	0.001	0.001	0.000	0.000	0.000	0.000
266	A	443	VAL	0	0.022	0.025	65.804	0.000	0.000	0.000	0.000	0.000	0.000
267	A	444	SER	0	0.015	0.024	60.973	0.001	0.001	0.000	0.000	0.000	0.000
268	A	445	ILE	0	0.064	0.059	62.201	0.001	0.001	0.000	0.000	0.000	0.000
269	A	446	ALA	0	0.080	0.072	63.506	0.001	0.001	0.000	0.000	0.000	0.000
270	A	447	GLN	0	-0.043	-0.049	63.831	0.000	0.000	0.000	0.000	0.000	0.000
271	A	448	SER	0	-0.101	-0.062	60.090	0.002	0.002	0.000	0.000	0.000	0.000
272	A	449	SER	0	-0.034	-0.034	61.600	0.001	0.001	0.000	0.000	0.000	0.000
273	A	450	PHE	0	-0.090	-0.034	64.205	0.000	0.000	0.000	0.000	0.000	0.000
274	A	451	GLY	0	-0.012	-0.014	60.753	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	452	GLN	0	0.075	0.027	59.754	0.006	0.006	0.000	0.000	0.000	0.000
276	A	453	GLY	0	0.009	0.005	59.612	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	454	ILE	0	-0.019	-0.009	55.497	0.002	0.002	0.000	0.000	0.000	0.000
278	A	455	SER	0	-0.034	-0.010	51.773	0.001	0.001	0.000	0.000	0.000	0.000
279	A	456	VAL	0	0.006	-0.021	51.494	0.002	0.002	0.000	0.000	0.000	0.000
280	A	457	THR	0	0.085	0.024	46.528	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	458	GLN	0	0.006	0.031	47.723	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	459	THR	0	0.058	0.045	44.770	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	460	GLN	0	-0.008	-0.001	47.892	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	461	MET	0	-0.060	-0.011	49.874	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	462	LEU	0	0.037	0.003	49.344	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	463	ARG	1	0.934	0.982	47.590	-0.150	-0.150	0.000	0.000	0.000	0.000
287	A	464	ALA	0	0.017	0.036	51.138	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	465	PHE	0	-0.041	-0.042	54.507	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	466	THR	0	-0.039	-0.046	52.036	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	467	ALA	0	0.034	0.022	55.152	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	468	ILE	0	-0.035	0.002	57.382	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	469	ALA	0	0.029	-0.030	57.567	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	470	ASN	0	-0.072	-0.032	55.893	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	471	ASP	-1	-0.960	-0.974	59.065	0.090	0.090	0.000	0.000	0.000	0.000
295	A	472	GLY	0	0.079	0.016	60.139	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	473	VAL	0	-0.077	-0.037	54.831	0.002	0.002	0.000	0.000	0.000	0.000
297	A	474	MET	0	-0.009	0.006	52.529	0.001	0.001	0.000	0.000	0.000	0.000
298	A	475	LEU	0	-0.056	-0.030	50.148	0.003	0.003	0.000	0.000	0.000	0.000
299	A	476	GLU	-1	-0.820	-0.944	43.972	0.170	0.170	0.000	0.000	0.000	0.000
300	A	477	PRO	0	-0.066	-0.021	45.446	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	478	LYS	1	0.941	0.994	42.782	-0.169	-0.169	0.000	0.000	0.000	0.000
302	A	479	PHE	0	0.065	-0.003	36.689	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	480	ILE	0	0.034	0.027	35.074	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	481	SER	0	-0.032	-0.031	39.287	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	482	ALA	0	-0.072	-0.047	38.843	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	483	ILE	0	0.010	0.034	32.206	0.003	0.003	0.000	0.000	0.000	0.000
307	A	484	TYR	0	-0.052	-0.022	33.356	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	485	ASP	-1	-0.779	-0.909	28.646	0.378	0.378	0.000	0.000	0.000	0.000
309	A	486	THR	0	-0.012	-0.029	28.756	-0.021	-0.021	0.000	0.000	0.000	0.000
310	A	487	ASN	0	0.012	0.029	24.894	-0.021	-0.021	0.000	0.000	0.000	0.000
311	A	488	ASN	0	-0.068	-0.031	28.223	-0.008	-0.008	0.000	0.000	0.000	0.000
312	A	489	GLN	0	-0.024	-0.011	30.264	-0.029	-0.029	0.000	0.000	0.000	0.000
313	A	490	SER	0	0.005	0.030	31.833	-0.010	-0.010	0.000	0.000	0.000	0.000
314	A	491	VAL	0	-0.047	-0.030	34.422	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	492	ARG	1	0.869	0.966	33.218	-0.265	-0.265	0.000	0.000	0.000	0.000
316	A	493	LYS	1	0.952	0.980	37.200	-0.161	-0.161	0.000	0.000	0.000	0.000
317	A	494	SER	0	0.041	0.041	40.601	0.002	0.002	0.000	0.000	0.000	0.000
318	A	495	GLN	0	0.001	-0.016	42.443	-0.014	-0.014	0.000	0.000	0.000	0.000
319	A	496	LYS	1	0.963	0.992	45.608	-0.116	-0.116	0.000	0.000	0.000	0.000
320	A	497	GLU	-1	-0.801	-0.892	43.568	0.184	0.184	0.000	0.000	0.000	0.000
321	A	498	ILE	0	-0.056	-0.026	47.458	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	499	VAL	0	-0.062	-0.010	47.401	0.002	0.002	0.000	0.000	0.000	0.000
323	A	500	GLY	0	0.037	0.017	49.905	0.000	0.000	0.000	0.000	0.000	0.000
324	A	501	ASN	0	-0.049	-0.027	53.333	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	502	PRO	0	-0.039	-0.003	56.083	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	503	VAL	0	-0.009	-0.022	58.539	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	504	SER	0	-0.004	-0.009	61.875	0.001	0.001	0.000	0.000	0.000	0.000
328	A	505	LYS	1	1.031	1.016	64.031	-0.080	-0.080	0.000	0.000	0.000	0.000
329	A	506	GLU	-1	-0.864	-0.924	64.868	0.077	0.077	0.000	0.000	0.000	0.000
330	A	507	ALA	0	0.017	0.025	64.860	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	508	ALA	0	0.068	0.085	62.542	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	509	SER	0	-0.047	-0.015	64.518	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	510	THR	0	-0.026	-0.018	66.941	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	511	THR	0	0.011	-0.037	65.217	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	512	ARG	1	0.873	0.927	62.339	-0.085	-0.085	0.000	0.000	0.000	0.000
336	A	513	ASN	0	-0.002	-0.003	66.156	0.001	0.001	0.000	0.000	0.000	0.000
337	A	514	HIS	0	-0.004	0.008	69.338	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	515	MET	0	-0.109	-0.064	62.539	0.000	0.000	0.000	0.000	0.000	0.000
339	A	516	ILE	0	-0.002	0.012	68.146	0.000	0.000	0.000	0.000	0.000	0.000
340	A	517	LEU	0	0.114	0.036	69.958	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	518	VAL	0	-0.090	-0.008	68.090	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	519	GLY	0	-0.029	-0.034	69.600	0.002	0.002	0.000	0.000	0.000	0.000
343	A	520	THR	0	-0.109	-0.021	71.383	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	521	ASP	-1	-0.888	-0.955	74.800	0.053	0.053	0.000	0.000	0.000	0.000
345	A	522	PRO	0	-0.048	-0.019	76.232	0.001	0.001	0.000	0.000	0.000	0.000
346	A	523	LEU	0	-0.068	-0.021	76.654	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	536	ILE	0	0.012	-0.018	66.143	0.000	0.000	0.000	0.000	0.000	0.000
348	A	537	ILE	0	-0.025	-0.007	62.263	0.000	0.000	0.000	0.000	0.000	0.000
349	A	538	THR	0	-0.067	-0.039	65.530	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	539	VAL	0	0.005	0.025	62.628	0.000	0.000	0.000	0.000	0.000	0.000
351	A	540	PRO	0	0.004	-0.017	65.003	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	541	GLY	0	0.009	0.014	67.617	0.001	0.001	0.000	0.000	0.000	0.000
353	A	542	GLN	0	0.045	0.041	62.784	0.001	0.001	0.000	0.000	0.000	0.000
354	A	543	ASN	0	0.034	0.033	68.153	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	544	VAL	0	0.011	-0.009	63.834	0.003	0.003	0.000	0.000	0.000	0.000
356	A	545	ALA	0	0.012	0.031	64.429	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	546	VAL	0	0.006	-0.017	63.582	0.003	0.003	0.000	0.000	0.000	0.000
358	A	547	LYS	1	0.946	0.962	63.128	-0.078	-0.078	0.000	0.000	0.000	0.000
359	A	548	SER	0	-0.011	0.001	62.725	0.003	0.003	0.000	0.000	0.000	0.000
360	A	549	GLY	0	-0.037	-0.047	63.038	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	550	THR	0	-0.019	-0.006	62.675	0.001	0.001	0.000	0.000	0.000	0.000
362	A	551	ALA	0	0.029	0.020	59.065	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	552	GLN	0	-0.069	-0.037	60.780	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	553	ILE	0	0.017	0.013	56.007	0.002	0.002	0.000	0.000	0.000	0.000
365	A	554	ALA	0	0.095	0.037	57.569	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	555	ASP	-1	-0.812	-0.903	57.754	0.083	0.083	0.000	0.000	0.000	0.000
367	A	556	GLU	-1	-0.897	-0.949	52.491	0.105	0.105	0.000	0.000	0.000	0.000
368	A	557	LYS	1	0.800	0.903	53.614	-0.098	-0.098	0.000	0.000	0.000	0.000
369	A	558	ASN	0	-0.074	-0.047	58.294	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	559	GLY	0	-0.021	0.012	60.294	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	560	GLY	0	0.004	-0.006	61.542	0.000	0.000	0.000	0.000	0.000	0.000
372	A	561	TYR	0	-0.039	-0.041	60.574	0.002	0.002	0.000	0.000	0.000	0.000
373	A	562	LEU	0	-0.018	0.023	58.417	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	563	VAL	0	0.013	0.011	62.950	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	564	GLY	0	-0.013	-0.008	65.663	0.000	0.000	0.000	0.000	0.000	0.000
376	A	565	SER	0	0.035	0.014	66.852	0.002	0.002	0.000	0.000	0.000	0.000
377	A	566	THR	0	-0.034	0.007	62.884	0.001	0.001	0.000	0.000	0.000	0.000
378	A	567	ASN	0	0.025	0.006	61.150	0.005	0.005	0.000	0.000	0.000	0.000
379	A	568	TYR	0	-0.014	-0.028	61.566	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	569	ILE	0	0.055	0.011	55.179	0.002	0.002	0.000	0.000	0.000	0.000
381	A	570	PHE	0	-0.051	-0.009	58.925	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	571	SER	0	0.025	0.010	57.640	0.004	0.004	0.000	0.000	0.000	0.000
383	A	572	ALA	0	-0.037	-0.026	58.588	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	573	VAL	0	0.005	0.011	57.767	0.004	0.004	0.000	0.000	0.000	0.000
385	A	574	THR	0	-0.017	-0.014	59.146	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	575	MET	0	-0.018	-0.018	59.204	0.004	0.004	0.000	0.000	0.000	0.000
387	A	576	ASN	0	-0.004	0.012	60.527	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	577	PRO	0	-0.046	-0.016	60.641	0.003	0.003	0.000	0.000	0.000	0.000
389	A	578	ALA	0	0.076	0.005	63.941	0.001	0.001	0.000	0.000	0.000	0.000
390	A	579	GLU	-1	-0.939	-0.980	64.612	0.073	0.073	0.000	0.000	0.000	0.000
391	A	580	ASN	0	-0.039	-0.027	61.839	0.004	0.004	0.000	0.000	0.000	0.000
392	A	581	PRO	0	0.023	0.023	59.435	0.000	0.000	0.000	0.000	0.000	0.000
393	A	582	ASP	-1	-0.879	-0.931	57.244	0.094	0.094	0.000	0.000	0.000	0.000
394	A	583	PHE	0	-0.019	-0.021	53.919	0.006	0.006	0.000	0.000	0.000	0.000
395	A	584	ILE	0	0.015	0.022	54.187	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	585	LEU	0	-0.004	0.017	54.436	0.005	0.005	0.000	0.000	0.000	0.000
397	A	586	TYR	0	0.013	0.030	52.842	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	587	VAL	0	0.012	-0.006	53.846	0.004	0.004	0.000	0.000	0.000	0.000
399	A	588	THR	0	-0.002	-0.010	53.382	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	589	VAL	0	-0.001	-0.006	54.856	0.002	0.002	0.000	0.000	0.000	0.000
401	A	590	GLN	0	-0.014	-0.008	53.665	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	591	GLN	0	-0.041	-0.016	55.798	0.003	0.003	0.000	0.000	0.000	0.000
403	A	592	PRO	0	-0.012	-0.012	58.469	0.000	0.000	0.000	0.000	0.000	0.000
404	A	593	GLU	-1	-0.912	-0.950	59.819	0.071	0.071	0.000	0.000	0.000	0.000
405	A	594	HIS	0	-0.011	-0.005	62.241	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	595	TYR	0	0.009	0.001	60.570	0.003	0.003	0.000	0.000	0.000	0.000
407	A	596	SER	0	-0.015	0.008	64.645	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	597	GLY	0	0.039	0.011	65.721	0.002	0.002	0.000	0.000	0.000	0.000
409	A	598	ILE	0	0.004	-0.021	66.562	0.001	0.001	0.000	0.000	0.000	0.000
410	A	599	GLN	0	0.055	0.032	62.851	0.001	0.001	0.000	0.000	0.000	0.000
411	A	600	LEU	0	0.025	0.026	60.113	0.002	0.002	0.000	0.000	0.000	0.000
412	A	601	GLY	0	0.020	0.003	61.620	0.002	0.002	0.000	0.000	0.000	0.000
413	A	602	GLU	-1	-0.856	-0.941	62.630	0.069	0.069	0.000	0.000	0.000	0.000
414	A	603	PHE	0	-0.005	0.000	54.200	0.001	0.001	0.000	0.000	0.000	0.000
415	A	604	ALA	0	0.021	-0.004	58.768	0.002	0.002	0.000	0.000	0.000	0.000
416	A	605	THR	0	0.066	0.034	59.658	0.002	0.002	0.000	0.000	0.000	0.000
417	A	606	PRO	0	0.040	0.035	59.446	0.001	0.001	0.000	0.000	0.000	0.000
418	A	607	ILE	0	-0.001	-0.005	54.681	0.001	0.001	0.000	0.000	0.000	0.000
419	A	608	LEU	0	-0.012	-0.005	57.371	0.002	0.002	0.000	0.000	0.000	0.000
420	A	609	GLU	-1	-0.978	-0.986	59.676	0.071	0.071	0.000	0.000	0.000	0.000
421	A	610	ARG	1	0.899	0.951	54.426	-0.089	-0.089	0.000	0.000	0.000	0.000
422	A	611	ALA	0	0.009	0.010	55.770	0.000	0.000	0.000	0.000	0.000	0.000
423	A	612	SER	0	-0.009	-0.022	56.891	0.001	0.001	0.000	0.000	0.000	0.000
424	A	613	ALA	0	-0.014	0.004	60.020	0.000	0.000	0.000	0.000	0.000	0.000
425	A	614	MET	0	-0.019	-0.025	55.409	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	615	LYS	1	0.956	0.973	55.771	-0.087	-0.087	0.000	0.000	0.000	0.000
427	A	616	GLU	-1	-0.914	-0.964	55.003	0.089	0.089	0.000	0.000	0.000	0.000
428	A	617	SER	0	-0.032	-0.013	53.169	0.004	0.004	0.000	0.000	0.000	0.000
429	A	618	LEU	0	-0.089	-0.007	50.594	0.004	0.004	0.000	0.000	0.000	0.000
430	A	619	ASN	0	-0.035	-0.033	48.341	0.002	0.002	0.000	0.000	0.000	0.000
431	A	620	LEU	0	-0.060	-0.030	50.171	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	621	GLN	0	-0.040	-0.023	50.391	0.005	0.005	0.000	0.000	0.000	0.000
433	A	622	SER	0	0.001	0.000	48.389	0.004	0.004	0.000	0.000	0.000	0.000
434	A	623	PRO	0	0.002	-0.007	43.954	0.000	0.000	0.000	0.000	0.000	0.000
435	A	624	ALA	0	0.091	0.046	41.927	-0.006	-0.006	0.000	0.000	0.000	0.000
436	A	625	LYS	1	0.876	0.909	43.807	-0.116	-0.116	0.000	0.000	0.000	0.000
437	A	626	ASN	0	0.019	0.015	40.165	-0.006	-0.006	0.000	0.000	0.000	0.000
438	A	627	LEU	0	-0.013	-0.032	38.011	0.002	0.002	0.000	0.000	0.000	0.000
439	A	628	ASP	-1	-0.853	-0.886	41.224	0.128	0.128	0.000	0.000	0.000	0.000
440	A	629	LYS	1	0.879	0.947	38.269	-0.169	-0.169	0.000	0.000	0.000	0.000
441	A	630	VAL	0	0.116	0.071	38.862	0.011	0.011	0.000	0.000	0.000	0.000
442	A	631	THR	0	-0.069	-0.010	39.731	-0.008	-0.008	0.000	0.000	0.000	0.000
443	A	632	THR	0	-0.081	-0.062	33.955	0.001	0.001	0.000	0.000	0.000	0.000
444	A	633	GLU	-1	-0.936	-1.012	34.877	0.207	0.207	0.000	0.000	0.000	0.000
445	A	634	SER	0	-0.004	-0.023	31.244	0.003	0.003	0.000	0.000	0.000	0.000
446	A	635	SER	0	-0.011	0.008	29.884	0.002	0.002	0.000	0.000	0.000	0.000
447	A	636	TYR	0	-0.047	-0.039	29.684	0.019	0.019	0.000	0.000	0.000	0.000
448	A	637	ALA	0	0.031	0.019	28.424	-0.017	-0.017	0.000	0.000	0.000	0.000
449	A	638	MET	0	-0.018	0.022	30.388	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	639	PRO	0	0.011	-0.014	29.382	0.010	0.010	0.000	0.000	0.000	0.000
451	A	640	SER	0	0.040	0.039	28.515	-0.031	-0.031	0.000	0.000	0.000	0.000
452	A	641	ILE	0	-0.014	-0.012	30.434	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	642	LYS	1	0.929	0.943	30.751	-0.289	-0.289	0.000	0.000	0.000	0.000
454	A	643	ASP	-1	-0.962	-0.968	30.430	0.331	0.331	0.000	0.000	0.000	0.000
455	A	644	ILE	0	0.034	0.021	31.284	0.011	0.011	0.000	0.000	0.000	0.000
456	A	645	SER	0	-0.017	-0.003	33.737	-0.017	-0.017	0.000	0.000	0.000	0.000
457	A	646	PRO	0	0.017	-0.031	36.979	0.007	0.007	0.000	0.000	0.000	0.000
458	A	647	GLY	0	-0.005	0.001	38.964	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	648	GLU	-1	-0.783	-0.890	32.646	0.312	0.312	0.000	0.000	0.000	0.000
460	A	649	LEU	0	0.030	0.022	33.492	0.015	0.015	0.000	0.000	0.000	0.000
461	A	650	ALA	0	-0.023	-0.048	35.234	0.002	0.002	0.000	0.000	0.000	0.000
462	A	651	GLU	-1	-0.906	-0.948	36.159	0.232	0.232	0.000	0.000	0.000	0.000
463	A	652	ALA	0	0.016	-0.007	32.057	0.004	0.004	0.000	0.000	0.000	0.000
464	A	653	LEU	0	-0.007	-0.016	33.821	-0.003	-0.003	0.000	0.000	0.000	0.000
465	A	654	ARG	1	0.862	0.939	35.507	-0.201	-0.201	0.000	0.000	0.000	0.000
466	A	655	ARG	1	0.785	0.905	31.608	-0.322	-0.322	0.000	0.000	0.000	0.000
467	A	656	ASN	0	-0.042	-0.024	30.449	0.018	0.018	0.000	0.000	0.000	0.000
468	A	657	ILE	0	-0.019	-0.006	34.262	-0.004	-0.004	0.000	0.000	0.000	0.000
469	A	658	VAL	0	0.029	0.027	36.249	-0.004	-0.004	0.000	0.000	0.000	0.000
470	A	659	GLN	0	-0.013	-0.014	38.937	-0.005	-0.005	0.000	0.000	0.000	0.000
471	A	660	PRO	0	-0.005	0.036	39.659	-0.006	-0.006	0.000	0.000	0.000	0.000
472	A	661	ILE	0	0.004	-0.005	41.701	-0.009	-0.009	0.000	0.000	0.000	0.000
473	A	662	VAL	0	-0.034	-0.008	41.557	0.001	0.001	0.000	0.000	0.000	0.000
474	A	663	VAL	0	-0.013	0.008	44.209	-0.009	-0.009	0.000	0.000	0.000	0.000
475	A	664	GLY	0	0.030	0.025	46.329	0.003	0.003	0.000	0.000	0.000	0.000
476	A	665	THR	0	-0.042	-0.025	46.310	0.006	0.006	0.000	0.000	0.000	0.000
477	A	666	GLY	0	0.027	0.014	44.702	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	667	THR	0	-0.006	-0.024	40.145	0.008	0.008	0.000	0.000	0.000	0.000
479	A	668	LYS	1	0.939	0.948	37.824	-0.190	-0.190	0.000	0.000	0.000	0.000
480	A	669	ILE	0	0.033	0.040	36.092	-0.013	-0.013	0.000	0.000	0.000	0.000
481	A	670	LYS	1	0.894	0.960	38.613	-0.150	-0.150	0.000	0.000	0.000	0.000
482	A	671	GLU	-1	-0.933	-0.971	39.498	0.172	0.172	0.000	0.000	0.000	0.000
483	A	672	THR	0	-0.032	-0.043	36.899	0.000	0.000	0.000	0.000	0.000	0.000
484	A	673	SER	0	-0.054	-0.019	40.155	-0.005	-0.005	0.000	0.000	0.000	0.000
485	A	674	VAL	0	0.009	0.001	36.510	-0.006	-0.006	0.000	0.000	0.000	0.000
486	A	675	GLU	-1	-0.840	-0.902	36.374	0.227	0.227	0.000	0.000	0.000	0.000
487	A	676	GLU	-1	-0.841	-0.935	28.566	0.382	0.382	0.000	0.000	0.000	0.000
488	A	677	GLY	0	-0.046	0.012	29.947	-0.004	-0.004	0.000	0.000	0.000	0.000
489	A	678	THR	0	-0.116	-0.069	30.798	0.003	0.003	0.000	0.000	0.000	0.000
490	A	679	ASN	0	-0.003	-0.017	33.381	0.023	0.023	0.000	0.000	0.000	0.000
491	A	680	LEU	0	0.021	0.015	34.641	-0.014	-0.014	0.000	0.000	0.000	0.000
492	A	681	ALA	0	-0.014	-0.003	36.029	0.008	0.008	0.000	0.000	0.000	0.000
493	A	682	PRO	0	-0.032	-0.025	38.266	0.003	0.003	0.000	0.000	0.000	0.000
494	A	683	ASN	0	-0.047	-0.035	39.645	-0.009	-0.009	0.000	0.000	0.000	0.000
495	A	684	GLN	0	0.006	0.015	40.323	-0.009	-0.009	0.000	0.000	0.000	0.000
496	A	685	GLN	0	0.065	0.054	41.303	0.005	0.005	0.000	0.000	0.000	0.000
497	A	686	VAL	0	0.041	0.012	38.298	0.002	0.002	0.000	0.000	0.000	0.000
498	A	687	LEU	0	-0.029	-0.003	41.621	0.002	0.002	0.000	0.000	0.000	0.000
499	A	688	LEU	0	0.008	-0.002	38.323	0.009	0.009	0.000	0.000	0.000	0.000
500	A	689	LEU	0	0.013	0.013	41.995	-0.007	-0.007	0.000	0.000	0.000	0.000
501	A	690	SER	0	0.030	0.033	42.267	0.007	0.007	0.000	0.000	0.000	0.000
502	A	691	ASP	-1	-0.905	-0.949	42.297	0.174	0.174	0.000	0.000	0.000	0.000
503	A	692	LYS	1	0.907	0.926	44.165	-0.140	-0.140	0.000	0.000	0.000	0.000
504	A	693	VAL	0	-0.018	-0.008	47.658	0.002	0.002	0.000	0.000	0.000	0.000
505	A	694	GLU	-1	-0.948	-0.985	50.139	0.111	0.111	0.000	0.000	0.000	0.000
506	A	695	GLU	-1	-0.847	-0.926	53.343	0.105	0.105	0.000	0.000	0.000	0.000
507	A	696	ILE	0	-0.105	-0.012	53.703	0.005	0.005	0.000	0.000	0.000	0.000
508	A	697	PRO	0	0.023	-0.004	51.148	0.000	0.000	0.000	0.000	0.000	0.000
509	A	698	ASP	-1	-0.905	-0.958	52.749	0.113	0.113	0.000	0.000	0.000	0.000
510	A	699	MET	0	0.018	-0.008	52.553	0.005	0.005	0.000	0.000	0.000	0.000
511	A	700	TYR	0	-0.010	0.015	54.166	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	701	GLY	0	0.027	-0.005	52.515	0.004	0.004	0.000	0.000	0.000	0.000
513	A	702	TRP	0	-0.050	-0.020	49.636	0.005	0.005	0.000	0.000	0.000	0.000
514	A	703	LYS	1	0.871	0.925	47.280	-0.147	-0.147	0.000	0.000	0.000	0.000
515	A	704	LYS	1	0.905	0.945	51.089	-0.105	-0.105	0.000	0.000	0.000	0.000
516	A	705	GLU	-1	-0.739	-0.868	47.575	0.139	0.139	0.000	0.000	0.000	0.000
517	A	706	THR	0	-0.033	-0.058	46.325	0.000	0.000	0.000	0.000	0.000	0.000
518	A	707	ALA	0	0.028	0.015	48.733	0.002	0.002	0.000	0.000	0.000	0.000
519	A	708	GLU	-1	-0.878	-0.952	51.773	0.114	0.114	0.000	0.000	0.000	0.000
520	A	709	THR	0	-0.093	-0.043	45.765	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	710	PHE	0	0.040	0.019	49.040	0.002	0.002	0.000	0.000	0.000	0.000
522	A	711	ALA	0	0.012	-0.021	50.173	-0.002	-0.002	0.000	0.000	0.000	0.000
523	A	712	LYS	1	0.934	0.974	48.213	-0.140	-0.140	0.000	0.000	0.000	0.000
524	A	713	TRP	0	-0.013	-0.025	43.226	-0.003	-0.003	0.000	0.000	0.000	0.000
525	A	714	LEU	0	-0.042	-0.014	49.640	0.001	0.001	0.000	0.000	0.000	0.000
526	A	715	ASP	-1	-0.914	-0.948	52.504	0.096	0.096	0.000	0.000	0.000	0.000
527	A	716	ILE	0	-0.077	0.000	53.944	-0.005	-0.005	0.000	0.000	0.000	0.000
528	A	717	GLU	-1	-0.955	-0.993	57.204	0.084	0.084	0.000	0.000	0.000	0.000
529	A	718	LEU	0	-0.007	-0.002	55.074	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	719	GLU	-1	-0.881	-0.950	59.245	0.075	0.075	0.000	0.000	0.000	0.000
531	A	720	PHE	0	-0.031	-0.026	55.467	0.001	0.001	0.000	0.000	0.000	0.000
532	A	721	GLU	-1	-0.865	-0.902	61.522	0.077	0.077	0.000	0.000	0.000	0.000
533	A	722	GLY	0	0.056	0.035	63.227	0.002	0.002	0.000	0.000	0.000	0.000
534	A	723	SER	0	-0.083	-0.062	61.815	0.000	0.000	0.000	0.000	0.000	0.000
535	A	724	GLY	0	0.042	0.031	59.006	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	725	SER	0	-0.039	-0.005	53.550	0.000	0.000	0.000	0.000	0.000	0.000
537	A	726	VAL	0	0.018	0.020	52.340	0.006	0.006	0.000	0.000	0.000	0.000
538	A	727	VAL	0	0.024	0.012	54.521	-0.006	-0.006	0.000	0.000	0.000	0.000
539	A	728	GLN	0	-0.015	0.015	56.330	0.000	0.000	0.000	0.000	0.000	0.000
540	A	729	LYS	1	0.964	0.966	59.052	-0.084	-0.084	0.000	0.000	0.000	0.000
541	A	730	GLN	0	0.004	0.007	57.271	0.003	0.003	0.000	0.000	0.000	0.000
542	A	731	ASP	-1	-0.833	-0.895	60.993	0.085	0.085	0.000	0.000	0.000	0.000
543	A	732	VAL	0	0.034	0.049	60.562	-0.002	-0.002	0.000	0.000	0.000	0.000
544	A	733	ARG	1	0.949	0.984	60.239	-0.084	-0.084	0.000	0.000	0.000	0.000
545	A	734	THR	0	0.044	0.025	55.736	-0.002	-0.002	0.000	0.000	0.000	0.000
546	A	735	ASN	0	-0.032	-0.017	55.776	0.002	0.002	0.000	0.000	0.000	0.000
547	A	736	THR	0	-0.003	-0.021	57.573	-0.004	-0.004	0.000	0.000	0.000	0.000
548	A	737	ALA	0	0.048	0.006	58.291	0.004	0.004	0.000	0.000	0.000	0.000
549	A	738	ILE	0	-0.009	-0.017	53.999	-0.003	-0.003	0.000	0.000	0.000	0.000
550	A	739	LYS	1	0.945	0.973	57.919	-0.085	-0.085	0.000	0.000	0.000	0.000
551	A	740	ASN	0	-0.052	-0.040	59.394	-0.002	-0.002	0.000	0.000	0.000	0.000
552	A	741	ILE	0	0.023	0.065	59.798	-0.003	-0.003	0.000	0.000	0.000	0.000
553	A	742	LYS	1	0.882	0.941	59.107	-0.091	-0.091	0.000	0.000	0.000	0.000
554	A	743	LYS	1	0.911	0.950	61.284	-0.076	-0.076	0.000	0.000	0.000	0.000
555	A	744	ILE	0	-0.027	0.010	57.359	-0.002	-0.002	0.000	0.000	0.000	0.000
556	A	745	LYS	1	0.854	0.902	60.602	-0.079	-0.079	0.000	0.000	0.000	0.000
557	A	746	LEU	0	-0.030	-0.038	56.270	0.001	0.001	0.000	0.000	0.000	0.000
558	A	747	THR	0	-0.016	-0.031	60.475	0.000	0.000	0.000	0.000	0.000	0.000
559	A	748	LEU	0	-0.082	-0.043	57.092	0.004	0.004	0.000	0.000	0.000	0.000
560	A	749	GLY	0	0.050	0.000	58.649	-0.004	-0.004	0.000	0.000	0.000	0.000
561	A	750	ASP	-1	-0.991	-0.993	55.574	0.100	0.100	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:67:GLN)