FMO DATABASE

FMODB ID: J34Y9

Calculation Name: 3ALZ-AB-Docking371-PPRV(D506N)-SLAM: pose 1

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 3ALZ

Chain ID: AB

ChEMBL ID:

UniProt ID: P08362

Base Structure: Docking

Registration Date: 2023-03-09

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	BaseStructure_original
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	523
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10999178.733048
FMO2-HF: Nuclear repulsion	10787969.688537
FMO2-HF: Total energy	-211209.044512
FMO2-MP2: Total energy	-211817.364073

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy (frag 1-109 : frag 110-523)

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.
-932.5817	-1953.6217	2952.5912	-1791.4987	-140.0525	0.2924

Interactive mode: IFIE and PIEDA for fragment #1(B:32:CYS)

Summations of interaction energy for fragment #1(B:32:CYS)

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.
-40.998	-26.962	15.49	-10.391	-19.136	0.022

Interaction energy analysis for fragmet #1(B:32:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.812 / q_NPA : 0.889

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	B	34	LYS	1	0.949	0.984	3.838	33.832	34.884	-0.001	-0.412	-0.639	0.002
16	B	47	LEU	0	-0.007	-0.002	5.128	-2.685	-2.555	-0.002	-0.009	-0.119	0.000
17	B	48	THR	0	0.005	0.028	3.689	-9.791	-9.532	0.008	-0.115	-0.153	0.000
39	B	70	LEU	0	0.002	-0.013	5.668	-0.170	-0.006	-0.002	-0.009	-0.152	0.000
86	B	117	TRP	0	-0.013	-0.006	3.205	-1.932	-0.680	0.328	-0.284	-1.297	-0.002
87	B	118	TYR	0	-0.036	-0.037	4.762	4.572	4.894	-0.001	-0.076	-0.245	0.000
88	B	119	PHE	0	0.023	-0.016	2.256	-17.148	-12.286	10.397	-6.621	-8.638	-0.006
89	B	120	MET	0	-0.004	0.014	2.087	-6.930	-7.956	3.831	-0.365	-2.440	0.033
90	B	121	THR	0	-0.023	-0.002	3.510	-4.869	-4.337	0.065	0.060	-0.658	-0.001
98	B	129	GLN	0	0.273	0.261	5.220	-0.066	-0.079	-0.002	-0.006	0.022	0.000
99	B	130	ARG	1	0.839	0.917	2.915	19.970	23.417	0.302	-1.762	-1.986	-0.002
102	B	134	HIS	0	0.013	0.003	3.000	2.437	5.360	0.571	-0.772	-2.723	-0.002
103	B	135	LEU	0	0.023	0.033	4.636	0.588	0.604	-0.002	-0.013	-0.001	0.000
467	A	548	SER	0	-0.016	-0.022	5.773	-3.613	-3.497	-0.002	-0.007	-0.107	0.000
4	B	35	ILE	0	-0.004	0.002	5.855	3.806	3.806	0.000	0.000	0.000	0.000
5	B	36	VAL	0	-0.010	-0.009	8.787	0.505	0.505	0.000	0.000	0.000	0.000
6	B	37	GLN	0	-0.007	-0.011	12.039	1.493	1.493	0.000	0.000	0.000	0.000
7	B	38	GLN	0	0.037	0.026	14.684	0.597	0.597	0.000	0.000	0.000	0.000
8	B	39	LEU	0	0.000	0.011	17.783	-0.184	-0.184	0.000	0.000	0.000	0.000
9	B	40	GLY	0	0.011	0.014	18.875	0.603	0.603	0.000	0.000	0.000	0.000
10	B	41	SER	0	-0.054	-0.037	18.351	0.242	0.242	0.000	0.000	0.000	0.000
11	B	42	ASP	-1	-0.825	-0.916	18.685	-13.853	-13.853	0.000	0.000	0.000	0.000
12	B	43	VAL	0	-0.047	-0.004	13.547	-0.441	-0.441	0.000	0.000	0.000	0.000
13	B	44	LEU	0	0.026	-0.003	13.979	-0.092	-0.092	0.000	0.000	0.000	0.000
14	B	45	LEU	0	0.005	-0.019	7.784	-0.789	-0.789	0.000	0.000	0.000	0.000
15	B	46	PRO	0	-0.031	-0.023	9.051	0.867	0.867	0.000	0.000	0.000	0.000
18	B	49	HIS	0	-0.013	-0.018	5.356	0.985	0.985	0.000	0.000	0.000	0.000
19	B	50	GLU	-1	-0.913	-0.977	6.920	-22.492	-22.492	0.000	0.000	0.000	0.000
20	B	51	ARG	1	0.906	0.942	10.324	20.820	20.820	0.000	0.000	0.000	0.000
21	B	52	ILE	0	0.018	0.029	13.346	1.068	1.068	0.000	0.000	0.000	0.000
22	B	53	ASN	0	0.012	0.004	10.032	0.006	0.006	0.000	0.000	0.000	0.000
23	B	54	THR	0	0.034	0.027	13.321	0.414	0.414	0.000	0.000	0.000	0.000
24	B	55	SER	0	-0.031	-0.009	13.856	1.076	1.076	0.000	0.000	0.000	0.000
25	B	56	MET	0	0.002	0.018	14.089	-0.655	-0.655	0.000	0.000	0.000	0.000
26	B	57	ASN	0	-0.010	-0.005	14.487	0.688	0.688	0.000	0.000	0.000	0.000
27	B	58	LYS	1	0.854	0.938	15.256	12.618	12.618	0.000	0.000	0.000	0.000
28	B	59	SER	0	0.046	0.011	10.822	-0.842	-0.842	0.000	0.000	0.000	0.000
29	B	60	ILE	0	-0.064	-0.032	12.919	-0.134	-0.134	0.000	0.000	0.000	0.000
30	B	61	HIS	0	0.074	0.049	13.195	0.225	0.225	0.000	0.000	0.000	0.000
31	B	62	ILE	0	0.023	0.013	8.778	-1.013	-1.013	0.000	0.000	0.000	0.000
32	B	63	VAL	0	0.006	0.014	8.533	0.970	0.970	0.000	0.000	0.000	0.000
33	B	64	VAL	0	-0.017	-0.001	6.925	-0.984	-0.984	0.000	0.000	0.000	0.000
34	B	65	THR	0	-0.016	-0.040	6.541	0.825	0.825	0.000	0.000	0.000	0.000
35	B	66	MET	0	-0.046	-0.020	6.641	-1.249	-1.249	0.000	0.000	0.000	0.000
36	B	67	ALA	0	0.015	0.023	7.414	1.556	1.556	0.000	0.000	0.000	0.000
37	B	68	LYS	1	0.904	0.950	8.796	15.932	15.932	0.000	0.000	0.000	0.000
38	B	69	SER	0	-0.001	0.006	10.833	-1.595	-1.595	0.000	0.000	0.000	0.000
40	B	71	GLU	-1	-0.909	-0.951	9.409	-16.828	-16.828	0.000	0.000	0.000	0.000
41	B	72	ASN	0	0.014	-0.012	12.917	0.698	0.698	0.000	0.000	0.000	0.000
42	B	73	SER	0	-0.059	-0.007	10.316	0.716	0.716	0.000	0.000	0.000	0.000
43	B	74	VAL	0	0.010	-0.013	11.513	0.899	0.899	0.000	0.000	0.000	0.000
44	B	75	GLU	-1	-0.797	-0.847	7.531	-19.387	-19.387	0.000	0.000	0.000	0.000
45	B	76	ASN	0	0.007	0.012	10.942	1.428	1.428	0.000	0.000	0.000	0.000
46	B	77	LYS	1	0.897	0.930	10.943	12.677	12.677	0.000	0.000	0.000	0.000
47	B	78	ILE	0	-0.063	-0.032	10.211	0.537	0.537	0.000	0.000	0.000	0.000
48	B	79	VAL	0	0.000	-0.018	11.619	0.809	0.809	0.000	0.000	0.000	0.000
49	B	80	SER	0	0.051	0.040	11.617	-0.632	-0.632	0.000	0.000	0.000	0.000
50	B	81	LEU	0	-0.057	-0.030	13.211	0.614	0.614	0.000	0.000	0.000	0.000
51	B	82	ASP	-1	-0.703	-0.843	14.490	-12.785	-12.785	0.000	0.000	0.000	0.000
52	B	83	PRO	0	-0.066	-0.018	14.726	0.404	0.404	0.000	0.000	0.000	0.000
53	B	84	SER	0	-0.097	-0.085	17.440	0.165	0.165	0.000	0.000	0.000	0.000
54	B	85	GLU	-1	-0.911	-0.938	20.528	-9.603	-9.603	0.000	0.000	0.000	0.000
55	B	86	ALA	0	-0.012	-0.008	21.296	-0.380	-0.380	0.000	0.000	0.000	0.000
56	B	87	GLY	0	-0.015	0.003	23.690	0.005	0.005	0.000	0.000	0.000	0.000
57	B	88	PRO	0	-0.029	-0.015	21.114	-0.421	-0.421	0.000	0.000	0.000	0.000
58	B	89	PRO	0	0.022	0.015	16.570	0.193	0.193	0.000	0.000	0.000	0.000
59	B	90	ARG	1	0.977	0.981	18.516	10.804	10.804	0.000	0.000	0.000	0.000
60	B	91	TYR	0	0.023	0.000	14.916	-0.583	-0.583	0.000	0.000	0.000	0.000
61	B	92	LEU	0	-0.026	-0.005	15.634	0.560	0.560	0.000	0.000	0.000	0.000
62	B	93	LYS	1	0.820	0.909	17.157	11.771	11.771	0.000	0.000	0.000	0.000
63	B	94	ASP	-1	-0.899	-0.937	18.126	-11.824	-11.824	0.000	0.000	0.000	0.000
64	B	95	ARG	1	0.892	0.913	16.151	14.804	14.804	0.000	0.000	0.000	0.000
65	B	96	TYR	0	-0.019	-0.003	12.381	0.236	0.236	0.000	0.000	0.000	0.000
66	B	97	ARG	1	0.938	0.982	15.094	14.337	14.337	0.000	0.000	0.000	0.000
67	B	98	PHE	0	0.019	0.001	9.410	-0.840	-0.840	0.000	0.000	0.000	0.000
68	B	99	TYR	0	-0.025	-0.008	13.567	1.464	1.464	0.000	0.000	0.000	0.000
69	B	100	LEU	0	0.008	0.010	12.986	-1.156	-1.156	0.000	0.000	0.000	0.000
70	B	101	GLU	-1	-0.810	-0.938	13.555	-15.258	-15.258	0.000	0.000	0.000	0.000
71	B	102	ASN	0	-0.077	-0.059	13.623	0.360	0.360	0.000	0.000	0.000	0.000
72	B	103	LEU	0	-0.013	0.009	8.079	-1.785	-1.785	0.000	0.000	0.000	0.000
73	B	104	SER	0	0.002	0.005	8.875	-2.161	-2.161	0.000	0.000	0.000	0.000
74	B	105	LEU	0	-0.005	-0.007	9.242	1.562	1.562	0.000	0.000	0.000	0.000
75	B	106	ALA	0	-0.028	-0.016	11.557	-0.655	-0.655	0.000	0.000	0.000	0.000
76	B	107	ILE	0	-0.057	-0.028	11.036	0.406	0.406	0.000	0.000	0.000	0.000
77	B	108	ARG	1	0.966	0.978	15.314	12.236	12.236	0.000	0.000	0.000	0.000
78	B	109	GLU	-1	-0.910	-0.957	19.085	-11.675	-11.675	0.000	0.000	0.000	0.000
79	B	110	SER	0	-0.069	-0.017	16.169	-0.138	-0.138	0.000	0.000	0.000	0.000
80	B	111	THR	0	0.036	-0.010	17.506	0.467	0.467	0.000	0.000	0.000	0.000
81	B	112	LYS	1	0.962	0.979	16.491	14.146	14.146	0.000	0.000	0.000	0.000
82	B	113	LYS	1	0.851	0.912	16.169	12.789	12.789	0.000	0.000	0.000	0.000
83	B	114	ASP	-1	-0.726	-0.826	13.668	-16.407	-16.407	0.000	0.000	0.000	0.000
84	B	115	GLU	-1	-0.847	-0.909	11.341	-21.361	-21.361	0.000	0.000	0.000	0.000
85	B	116	GLY	0	0.008	0.005	9.204	1.616	1.616	0.000	0.000	0.000	0.000
91	B	122	LEU	0	0.002	0.005	5.865	1.234	1.234	0.000	0.000	0.000	0.000
92	B	123	GLU	-1	-0.811	-0.915	7.999	-16.163	-16.163	0.000	0.000	0.000	0.000
93	B	124	LYS	0	-0.009	-0.021	11.173	0.876	0.876	0.000	0.000	0.000	0.000
94	B	125	ASN	0	-0.010	-0.015	14.284	0.033	0.033	0.000	0.000	0.000	0.000
95	B	126	ILE	0	0.022	0.013	16.616	0.324	0.324	0.000	0.000	0.000	0.000
96	B	127	SER	0	-0.029	-0.015	12.537	-0.137	-0.137	0.000	0.000	0.000	0.000
97	B	128	VAL	0	0.035	0.022	8.214	0.281	0.281	0.000	0.000	0.000	0.000
104	B	136	LYS	1	0.827	0.915	8.327	26.529	26.529	0.000	0.000	0.000	0.000
105	B	137	LEU	0	0.001	-0.013	11.005	-0.141	-0.141	0.000	0.000	0.000	0.000
106	B	138	TYR	0	-0.012	0.003	14.740	0.441	0.441	0.000	0.000	0.000	0.000
107	B	139	GLU	-1	-0.870	-0.958	17.506	-13.223	-13.223	0.000	0.000	0.000	0.000
108	B	140	GLN	0	-0.037	-0.032	21.212	-0.350	-0.350	0.000	0.000	0.000	0.000
109	B	141	NME	0	0.036	0.040	23.650	0.505	0.505	0.000	0.000	0.000	0.000
110	A	606	CYS	0	-0.052	-0.018	7.366	6.706	6.706	0.000	0.000	0.000	0.000
111	A	189	LEU	0	0.052	0.024	6.133	2.123	2.123	0.000	0.000	0.000	0.000
112	A	190	GLY	0	0.040	0.019	5.840	-5.142	-5.142	0.000	0.000	0.000	0.000
113	A	191	ARG	0	-0.297	-0.261	5.568	-3.608	-3.608	0.000	0.000	0.000	0.000
114	A	192	THR	0	-0.002	-0.004	6.061	3.158	3.158	0.000	0.000	0.000	0.000
115	A	193	ILE	0	0.017	-0.008	7.362	-0.474	-0.474	0.000	0.000	0.000	0.000
116	A	194	THR	0	-0.002	0.017	10.144	0.282	0.282	0.000	0.000	0.000	0.000
117	A	195	ARG	1	0.937	0.967	12.293	15.086	15.086	0.000	0.000	0.000	0.000
118	A	196	ALA	0	0.048	0.021	15.853	-0.084	-0.084	0.000	0.000	0.000	0.000
119	A	197	HIS	0	-0.042	-0.019	18.950	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	198	PHE	0	0.022	0.013	20.791	-0.149	-0.149	0.000	0.000	0.000	0.000
121	A	199	SER	0	-0.007	-0.012	25.111	0.251	0.251	0.000	0.000	0.000	0.000
122	A	200	GLU	-1	-0.893	-0.947	28.700	-8.659	-8.659	0.000	0.000	0.000	0.000
123	A	201	LEU	0	-0.050	-0.022	31.903	0.200	0.200	0.000	0.000	0.000	0.000
124	A	202	THR	0	-0.002	-0.020	33.542	-0.149	-0.149	0.000	0.000	0.000	0.000
125	A	203	LEU	0	-0.032	-0.021	36.130	0.191	0.191	0.000	0.000	0.000	0.000
126	A	204	THR	0	-0.007	-0.004	36.440	0.088	0.088	0.000	0.000	0.000	0.000
127	A	205	LEU	0	-0.009	0.002	39.075	0.017	0.017	0.000	0.000	0.000	0.000
128	A	206	MET	0	0.016	0.022	33.710	0.021	0.021	0.000	0.000	0.000	0.000
129	A	207	ASP	-1	-0.836	-0.917	34.152	-8.432	-8.432	0.000	0.000	0.000	0.000
130	A	208	LEU	0	0.044	0.026	36.794	0.006	0.006	0.000	0.000	0.000	0.000
131	A	209	ASP	-1	-0.834	-0.935	40.094	-6.693	-6.693	0.000	0.000	0.000	0.000
132	A	210	LEU	0	-0.022	-0.019	34.570	0.057	0.057	0.000	0.000	0.000	0.000
133	A	211	GLU	-1	-1.012	-0.992	37.445	-7.543	-7.543	0.000	0.000	0.000	0.000
134	A	212	MET	0	-0.077	-0.051	38.297	0.059	0.059	0.000	0.000	0.000	0.000
135	A	213	LYS	1	0.880	0.946	38.099	7.287	7.287	0.000	0.000	0.000	0.000
136	A	214	HIS	0	0.031	0.036	40.797	0.152	0.152	0.000	0.000	0.000	0.000
137	A	215	ASN	0	-0.009	-0.012	41.112	-0.222	-0.222	0.000	0.000	0.000	0.000
138	A	216	VAL	0	-0.036	-0.015	38.297	0.101	0.101	0.000	0.000	0.000	0.000
139	A	217	SER	0	0.027	-0.010	38.081	-0.186	-0.186	0.000	0.000	0.000	0.000
140	A	218	SER	0	-0.035	-0.023	38.412	0.010	0.010	0.000	0.000	0.000	0.000
141	A	219	VAL	0	0.015	0.012	34.449	0.077	0.077	0.000	0.000	0.000	0.000
142	A	220	LEU	0	-0.065	-0.029	33.065	-0.201	-0.201	0.000	0.000	0.000	0.000
143	A	221	THR	0	-0.014	-0.011	31.237	0.154	0.154	0.000	0.000	0.000	0.000
144	A	222	VAL	0	0.002	-0.003	30.309	-0.222	-0.222	0.000	0.000	0.000	0.000
145	A	223	VAL	0	-0.005	0.004	27.589	0.198	0.198	0.000	0.000	0.000	0.000
146	A	224	GLU	-1	-0.852	-0.929	30.044	-10.050	-10.050	0.000	0.000	0.000	0.000
147	A	225	GLU	-1	-0.890	-0.951	31.342	-8.175	-8.175	0.000	0.000	0.000	0.000
148	A	226	GLY	0	-0.054	-0.029	31.301	-0.289	-0.289	0.000	0.000	0.000	0.000
149	A	227	LEU	0	-0.066	-0.024	32.648	0.190	0.190	0.000	0.000	0.000	0.000
150	A	228	PHE	0	-0.010	-0.001	32.869	-0.304	-0.304	0.000	0.000	0.000	0.000
151	A	229	GLY	0	0.043	0.022	34.558	0.275	0.275	0.000	0.000	0.000	0.000
152	A	230	ARG	1	0.805	0.892	32.792	8.165	8.165	0.000	0.000	0.000	0.000
153	A	231	THR	0	-0.019	-0.004	37.517	0.236	0.236	0.000	0.000	0.000	0.000
154	A	232	TYR	0	-0.055	-0.029	38.522	-0.221	-0.221	0.000	0.000	0.000	0.000
155	A	233	THR	0	0.030	0.014	40.372	0.154	0.154	0.000	0.000	0.000	0.000
156	A	234	VAL	0	0.009	0.006	42.076	-0.124	-0.124	0.000	0.000	0.000	0.000
157	A	235	TRP	0	0.028	0.018	44.463	0.121	0.121	0.000	0.000	0.000	0.000
158	A	236	ARG	1	0.834	0.886	46.714	5.815	5.815	0.000	0.000	0.000	0.000
159	A	237	SER	0	0.032	0.033	49.371	0.032	0.032	0.000	0.000	0.000	0.000
160	A	238	ASP	-1	-0.812	-0.892	52.439	-5.403	-5.403	0.000	0.000	0.000	0.000
161	A	239	ALA	0	-0.019	-0.016	54.279	-0.030	-0.030	0.000	0.000	0.000	0.000
162	A	240	ARG	1	0.850	0.912	57.093	5.026	5.026	0.000	0.000	0.000	0.000
163	A	241	ASP	-1	-0.917	-0.954	54.426	-5.376	-5.376	0.000	0.000	0.000	0.000
164	A	242	PRO	0	-0.031	0.020	54.983	0.044	0.044	0.000	0.000	0.000	0.000
165	A	243	SER	0	-0.021	-0.034	52.969	-0.124	-0.124	0.000	0.000	0.000	0.000
166	A	244	THR	0	0.069	0.026	49.568	-0.115	-0.115	0.000	0.000	0.000	0.000
167	A	245	ASP	-1	-0.949	-0.953	52.787	-5.114	-5.114	0.000	0.000	0.000	0.000
168	A	246	LEU	0	-0.007	-0.001	50.524	-0.082	-0.082	0.000	0.000	0.000	0.000
169	A	247	GLY	0	-0.022	-0.018	54.467	0.069	0.069	0.000	0.000	0.000	0.000
170	A	248	ILE	0	-0.051	-0.035	54.818	0.084	0.084	0.000	0.000	0.000	0.000
171	A	249	GLY	0	0.055	0.026	51.613	-0.060	-0.060	0.000	0.000	0.000	0.000
172	A	250	HIS	0	-0.050	-0.024	51.858	-0.049	-0.049	0.000	0.000	0.000	0.000
173	A	251	PHE	0	0.042	0.014	47.673	-0.093	-0.093	0.000	0.000	0.000	0.000
174	A	252	LEU	0	-0.029	-0.007	47.804	0.100	0.100	0.000	0.000	0.000	0.000
175	A	253	ARG	1	0.830	0.918	40.958	6.734	6.734	0.000	0.000	0.000	0.000
176	A	254	VAL	0	0.014	0.013	43.012	0.125	0.125	0.000	0.000	0.000	0.000
177	A	255	PHE	0	0.017	-0.008	42.479	-0.163	-0.163	0.000	0.000	0.000	0.000
178	A	256	GLU	-1	-0.756	-0.902	39.374	-7.342	-7.342	0.000	0.000	0.000	0.000
179	A	257	ILE	0	-0.002	-0.001	38.856	-0.184	-0.184	0.000	0.000	0.000	0.000
180	A	258	GLY	0	0.046	0.020	38.208	0.201	0.201	0.000	0.000	0.000	0.000
181	A	259	LEU	0	-0.040	-0.008	36.218	-0.139	-0.139	0.000	0.000	0.000	0.000
182	A	260	VAL	0	0.020	0.009	30.186	0.073	0.073	0.000	0.000	0.000	0.000
183	A	261	ARG	1	0.886	0.940	33.579	7.629	7.629	0.000	0.000	0.000	0.000
184	A	262	ASP	-1	-0.847	-0.921	32.027	-9.699	-9.699	0.000	0.000	0.000	0.000
185	A	263	LEU	0	-0.014	-0.020	33.952	0.272	0.272	0.000	0.000	0.000	0.000
186	A	264	GLY	0	-0.031	-0.014	34.848	0.193	0.193	0.000	0.000	0.000	0.000
187	A	265	LEU	0	-0.018	-0.013	33.792	-0.077	-0.077	0.000	0.000	0.000	0.000
188	A	266	GLY	0	-0.025	0.003	29.937	-0.092	-0.092	0.000	0.000	0.000	0.000
189	A	267	PRO	0	-0.041	-0.020	28.207	-0.428	-0.428	0.000	0.000	0.000	0.000
190	A	268	PRO	0	-0.029	-0.007	27.561	0.282	0.282	0.000	0.000	0.000	0.000
191	A	269	VAL	0	0.008	0.000	30.579	0.051	0.051	0.000	0.000	0.000	0.000
192	A	270	PHE	0	0.025	0.020	29.665	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	271	HIS	0	0.000	0.009	34.802	0.056	0.056	0.000	0.000	0.000	0.000
194	A	272	MET	0	-0.004	0.013	38.542	-0.033	-0.033	0.000	0.000	0.000	0.000
195	A	273	THR	0	-0.109	-0.091	40.974	0.040	0.040	0.000	0.000	0.000	0.000
196	A	274	ASN	0	-0.050	-0.036	43.176	0.274	0.274	0.000	0.000	0.000	0.000
197	A	275	TYR	0	0.009	-0.005	43.637	-0.129	-0.129	0.000	0.000	0.000	0.000
198	A	276	LEU	0	0.017	0.030	45.745	0.132	0.132	0.000	0.000	0.000	0.000
199	A	277	THR	0	0.004	-0.001	46.749	-0.168	-0.168	0.000	0.000	0.000	0.000
200	A	278	VAL	0	0.014	0.007	48.725	0.130	0.130	0.000	0.000	0.000	0.000
201	A	279	ASN	0	0.026	0.014	49.868	-0.139	-0.139	0.000	0.000	0.000	0.000
202	A	280	MET	0	-0.068	-0.008	45.669	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	281	SER	0	-0.022	-0.021	51.336	0.065	0.065	0.000	0.000	0.000	0.000
204	A	282	ASP	-1	-0.830	-0.916	48.788	-5.886	-5.886	0.000	0.000	0.000	0.000
205	A	283	ASP	-1	-0.865	-0.933	44.933	-6.296	-6.296	0.000	0.000	0.000	0.000
206	A	284	TYR	0	0.016	0.004	44.206	-0.166	-0.166	0.000	0.000	0.000	0.000
207	A	285	ARG	1	0.794	0.894	43.907	5.759	5.759	0.000	0.000	0.000	0.000
208	A	286	ARG	1	0.856	0.925	39.577	6.921	6.921	0.000	0.000	0.000	0.000
209	A	287	CYS	0	-0.089	-0.045	40.369	0.041	0.041	0.000	0.000	0.000	0.000
210	A	288	LEU	0	0.002	0.016	38.070	-0.206	-0.206	0.000	0.000	0.000	0.000
211	A	289	LEU	0	-0.014	-0.005	34.794	0.179	0.179	0.000	0.000	0.000	0.000
212	A	290	ALA	0	-0.027	0.001	36.240	-0.223	-0.223	0.000	0.000	0.000	0.000
213	A	291	VAL	0	0.024	0.002	33.849	0.183	0.183	0.000	0.000	0.000	0.000
214	A	292	GLY	0	0.073	0.036	36.127	-0.198	-0.198	0.000	0.000	0.000	0.000
215	A	293	GLU	-1	-0.796	-0.888	37.270	-7.414	-7.414	0.000	0.000	0.000	0.000
216	A	294	LEU	0	-0.029	-0.019	39.461	0.227	0.227	0.000	0.000	0.000	0.000
217	A	295	LYS	1	0.787	0.888	40.625	7.213	7.213	0.000	0.000	0.000	0.000
218	A	296	LEU	0	0.016	0.013	38.987	-0.243	-0.243	0.000	0.000	0.000	0.000
219	A	297	THR	0	0.000	-0.003	40.417	0.254	0.254	0.000	0.000	0.000	0.000
220	A	298	ALA	0	-0.034	-0.012	40.582	-0.210	-0.210	0.000	0.000	0.000	0.000
221	A	299	LEU	0	0.010	0.011	41.941	0.171	0.171	0.000	0.000	0.000	0.000
222	A	301	THR	0	0.036	0.008	44.150	0.184	0.184	0.000	0.000	0.000	0.000
223	A	302	SER	0	0.010	0.012	45.536	-0.066	-0.066	0.000	0.000	0.000	0.000
224	A	303	SER	0	0.011	0.013	46.131	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	304	GLU	-1	-0.835	-0.911	41.266	-7.032	-7.032	0.000	0.000	0.000	0.000
226	A	305	THR	0	-0.014	-0.010	42.773	-0.156	-0.156	0.000	0.000	0.000	0.000
227	A	306	VAL	0	0.006	0.014	44.938	0.159	0.159	0.000	0.000	0.000	0.000
228	A	307	THR	0	0.005	-0.004	46.633	-0.088	-0.088	0.000	0.000	0.000	0.000
229	A	308	LEU	0	0.015	0.013	47.399	0.083	0.083	0.000	0.000	0.000	0.000
230	A	309	SER	0	-0.027	-0.021	50.733	0.067	0.067	0.000	0.000	0.000	0.000
231	A	310	GLU	-1	-0.895	-0.941	54.514	-5.374	-5.374	0.000	0.000	0.000	0.000
232	A	311	ARG	1	0.944	0.938	56.553	5.199	5.199	0.000	0.000	0.000	0.000
233	A	312	GLY	0	0.022	0.018	59.723	0.086	0.086	0.000	0.000	0.000	0.000
234	A	313	VAL	0	0.007	0.005	56.938	0.048	0.048	0.000	0.000	0.000	0.000
235	A	314	PRO	0	-0.071	-0.041	60.409	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	315	LYS	1	0.915	0.967	58.105	4.933	4.933	0.000	0.000	0.000	0.000
237	A	316	ARG	1	0.884	0.936	52.032	5.605	5.605	0.000	0.000	0.000	0.000
238	A	317	GLU	-1	-0.846	-0.903	52.283	-5.575	-5.575	0.000	0.000	0.000	0.000
239	A	318	PRO	0	-0.040	-0.015	52.008	-0.067	-0.067	0.000	0.000	0.000	0.000
240	A	319	LEU	0	-0.021	-0.005	45.184	-0.047	-0.047	0.000	0.000	0.000	0.000
241	A	320	VAL	0	-0.011	-0.015	48.165	0.085	0.085	0.000	0.000	0.000	0.000
242	A	321	VAL	0	0.000	0.007	46.331	-0.175	-0.175	0.000	0.000	0.000	0.000
243	A	322	VAL	0	0.023	0.011	45.737	0.142	0.142	0.000	0.000	0.000	0.000
244	A	323	ILE	0	0.013	0.009	45.094	-0.188	-0.188	0.000	0.000	0.000	0.000
245	A	324	LEU	0	0.002	0.002	43.892	0.144	0.144	0.000	0.000	0.000	0.000
246	A	325	ASN	0	0.018	-0.003	43.582	-0.251	-0.251	0.000	0.000	0.000	0.000
247	A	326	LEU	0	0.054	0.021	39.996	0.067	0.067	0.000	0.000	0.000	0.000
248	A	327	ALA	0	-0.011	0.016	42.728	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	328	GLY	0	0.054	0.027	46.089	0.035	0.035	0.000	0.000	0.000	0.000
250	A	329	PRO	0	-0.049	-0.010	48.485	0.099	0.099	0.000	0.000	0.000	0.000
251	A	330	THR	0	-0.009	-0.029	51.559	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	331	LEU	0	0.012	0.005	50.720	0.064	0.064	0.000	0.000	0.000	0.000
253	A	332	GLY	0	-0.021	0.011	49.445	-0.107	-0.107	0.000	0.000	0.000	0.000
254	A	333	GLY	0	-0.004	-0.005	49.718	0.146	0.146	0.000	0.000	0.000	0.000
255	A	334	GLU	-1	-0.936	-0.967	49.746	-6.002	-6.002	0.000	0.000	0.000	0.000
256	A	335	LEU	0	-0.011	-0.009	51.043	0.137	0.137	0.000	0.000	0.000	0.000
257	A	336	TYR	0	-0.033	-0.010	51.215	-0.070	-0.070	0.000	0.000	0.000	0.000
258	A	337	SER	0	-0.036	-0.020	49.700	0.055	0.055	0.000	0.000	0.000	0.000
259	A	338	VAL	0	0.040	0.005	51.130	-0.048	-0.048	0.000	0.000	0.000	0.000
260	A	339	LEU	0	0.042	0.018	46.498	-0.102	-0.102	0.000	0.000	0.000	0.000
261	A	340	PRO	0	-0.039	-0.019	49.544	0.068	0.068	0.000	0.000	0.000	0.000
262	A	341	THR	0	0.037	0.029	49.856	-0.091	-0.091	0.000	0.000	0.000	0.000
263	A	342	SER	0	-0.041	-0.023	49.837	0.103	0.103	0.000	0.000	0.000	0.000
264	A	343	ASP	-1	-0.853	-0.934	48.023	-6.224	-6.224	0.000	0.000	0.000	0.000
265	A	344	LEU	0	-0.046	-0.024	50.845	0.068	0.068	0.000	0.000	0.000	0.000
266	A	345	MET	0	-0.059	-0.028	46.114	0.046	0.046	0.000	0.000	0.000	0.000
267	A	346	VAL	0	0.000	0.009	44.338	-0.075	-0.075	0.000	0.000	0.000	0.000
268	A	347	GLU	-1	-0.837	-0.899	45.933	-6.037	-6.037	0.000	0.000	0.000	0.000
269	A	348	LYS	1	0.830	0.916	44.498	6.397	6.397	0.000	0.000	0.000	0.000
270	A	349	LEU	0	0.017	0.012	42.175	-0.172	-0.172	0.000	0.000	0.000	0.000
271	A	350	TYR	0	-0.041	-0.035	39.630	0.107	0.107	0.000	0.000	0.000	0.000
272	A	351	LEU	0	0.000	-0.002	38.815	-0.209	-0.209	0.000	0.000	0.000	0.000
273	A	352	SER	0	-0.049	-0.057	34.612	0.051	0.051	0.000	0.000	0.000	0.000
274	A	353	SER	0	0.029	0.005	32.101	0.102	0.102	0.000	0.000	0.000	0.000
275	A	354	HIS	0	0.018	0.032	33.041	-0.302	-0.302	0.000	0.000	0.000	0.000
276	A	355	ARG	1	0.805	0.895	29.424	9.705	9.705	0.000	0.000	0.000	0.000
277	A	356	GLY	0	0.043	0.004	33.154	-0.156	-0.156	0.000	0.000	0.000	0.000
278	A	357	ILE	0	-0.052	-0.023	32.494	-0.142	-0.142	0.000	0.000	0.000	0.000
279	A	358	ILE	0	-0.035	-0.013	35.509	0.201	0.201	0.000	0.000	0.000	0.000
280	A	359	LYS	1	0.809	0.887	33.789	8.577	8.577	0.000	0.000	0.000	0.000
281	A	360	ASP	-1	-0.968	-0.986	38.991	-7.039	-7.039	0.000	0.000	0.000	0.000
282	A	361	ASP	-1	-0.843	-0.908	42.205	-6.743	-6.743	0.000	0.000	0.000	0.000
283	A	362	GLU	-1	-0.800	-0.867	41.955	-6.989	-6.989	0.000	0.000	0.000	0.000
284	A	363	ALA	0	0.001	0.011	40.240	-0.216	-0.216	0.000	0.000	0.000	0.000
285	A	364	ASN	0	-0.091	-0.066	37.014	-0.024	-0.024	0.000	0.000	0.000	0.000
286	A	365	TRP	0	0.038	-0.017	36.174	-0.152	-0.152	0.000	0.000	0.000	0.000
287	A	366	VAL	0	-0.019	-0.023	32.191	0.076	0.076	0.000	0.000	0.000	0.000
288	A	367	VAL	0	0.037	0.015	35.346	-0.046	-0.046	0.000	0.000	0.000	0.000
289	A	368	PRO	0	-0.008	-0.005	34.687	0.014	0.014	0.000	0.000	0.000	0.000
290	A	369	SER	0	0.023	0.020	37.151	0.228	0.228	0.000	0.000	0.000	0.000
291	A	370	THR	0	-0.028	-0.007	39.755	-0.093	-0.093	0.000	0.000	0.000	0.000
292	A	371	ASP	-1	-0.717	-0.834	42.196	-6.913	-6.913	0.000	0.000	0.000	0.000
293	A	372	VAL	0	0.017	0.001	44.665	-0.041	-0.041	0.000	0.000	0.000	0.000
294	A	373	ARG	1	0.865	0.921	45.535	6.111	6.111	0.000	0.000	0.000	0.000
295	A	374	ASP	-1	-0.734	-0.833	41.564	-6.866	-6.866	0.000	0.000	0.000	0.000
296	A	375	LEU	0	-0.007	-0.016	42.052	-0.147	-0.147	0.000	0.000	0.000	0.000
297	A	376	GLN	0	-0.029	-0.010	43.893	0.077	0.077	0.000	0.000	0.000	0.000
298	A	377	ASN	0	-0.002	-0.001	41.614	0.003	0.003	0.000	0.000	0.000	0.000
299	A	378	LYS	1	0.845	0.918	33.760	8.178	8.178	0.000	0.000	0.000	0.000
300	A	379	GLY	0	0.062	0.043	38.691	-0.134	-0.134	0.000	0.000	0.000	0.000
301	A	380	GLU	-1	-0.914	-0.958	38.439	-7.610	-7.610	0.000	0.000	0.000	0.000
302	A	381	CYS	0	-0.068	-0.011	31.685	0.007	0.007	0.000	0.000	0.000	0.000
303	A	382	LEU	0	0.046	0.030	34.835	-0.233	-0.233	0.000	0.000	0.000	0.000
304	A	383	VAL	0	0.008	-0.003	35.810	-0.117	-0.117	0.000	0.000	0.000	0.000
305	A	384	GLU	-1	-0.909	-0.965	35.325	-7.893	-7.893	0.000	0.000	0.000	0.000
306	A	385	ALA	0	-0.011	-0.005	31.336	-0.203	-0.203	0.000	0.000	0.000	0.000
307	A	386	CYS	0	-0.108	-0.036	31.835	-0.054	-0.054	0.000	0.000	0.000	0.000
308	A	387	LYS	1	0.936	0.964	34.012	7.480	7.480	0.000	0.000	0.000	0.000
309	A	388	THR	0	-0.040	-0.016	29.513	-0.222	-0.222	0.000	0.000	0.000	0.000
310	A	389	ARG	1	0.905	0.941	22.149	11.451	11.451	0.000	0.000	0.000	0.000
311	A	390	PRO	0	0.045	0.042	27.551	-0.176	-0.176	0.000	0.000	0.000	0.000
312	A	391	PRO	0	0.020	0.007	29.548	0.214	0.214	0.000	0.000	0.000	0.000
313	A	392	SER	0	-0.048	-0.041	29.593	0.185	0.185	0.000	0.000	0.000	0.000
314	A	393	PHE	0	0.004	0.013	28.360	0.056	0.056	0.000	0.000	0.000	0.000
315	A	395	ASN	0	-0.006	-0.014	35.036	0.361	0.361	0.000	0.000	0.000	0.000
316	A	396	GLY	0	0.009	0.017	35.648	-0.124	-0.124	0.000	0.000	0.000	0.000
317	A	397	THR	0	-0.021	-0.006	35.795	-0.066	-0.066	0.000	0.000	0.000	0.000
318	A	398	GLY	0	0.053	0.032	34.626	0.164	0.164	0.000	0.000	0.000	0.000
319	A	399	SER	0	-0.001	-0.018	35.201	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	400	GLY	0	0.065	0.046	37.213	0.075	0.075	0.000	0.000	0.000	0.000
321	A	401	PRO	0	0.029	0.019	38.792	0.089	0.089	0.000	0.000	0.000	0.000
322	A	402	TRP	0	0.012	-0.009	34.128	0.031	0.031	0.000	0.000	0.000	0.000
323	A	403	SER	0	-0.065	-0.027	39.722	0.099	0.099	0.000	0.000	0.000	0.000
324	A	404	GLU	-1	-0.859	-0.925	42.421	-6.297	-6.297	0.000	0.000	0.000	0.000
325	A	405	GLY	0	-0.028	-0.010	42.711	0.102	0.102	0.000	0.000	0.000	0.000
326	A	406	ARG	1	0.729	0.829	42.319	6.478	6.478	0.000	0.000	0.000	0.000
327	A	407	ILE	0	-0.063	-0.044	37.287	-0.187	-0.187	0.000	0.000	0.000	0.000
328	A	408	PRO	0	-0.023	-0.018	36.266	0.074	0.074	0.000	0.000	0.000	0.000
329	A	409	ALA	0	-0.039	-0.009	36.415	-0.204	-0.204	0.000	0.000	0.000	0.000
330	A	410	TYR	0	-0.016	-0.040	30.489	-0.122	-0.122	0.000	0.000	0.000	0.000
331	A	411	GLY	0	0.035	0.022	36.053	0.112	0.112	0.000	0.000	0.000	0.000
332	A	412	VAL	0	-0.051	-0.032	36.667	-0.206	-0.206	0.000	0.000	0.000	0.000
333	A	413	ILE	0	0.015	0.010	38.971	0.205	0.205	0.000	0.000	0.000	0.000
334	A	414	ARG	1	0.791	0.868	40.286	6.909	6.909	0.000	0.000	0.000	0.000
335	A	415	VAL	0	0.017	0.003	42.599	0.163	0.163	0.000	0.000	0.000	0.000
336	A	416	SER	0	-0.014	-0.019	44.712	-0.170	-0.170	0.000	0.000	0.000	0.000
337	A	417	LEU	0	-0.040	-0.026	43.628	0.119	0.119	0.000	0.000	0.000	0.000
338	A	418	ASP	-1	-0.739	-0.844	47.903	-6.132	-6.132	0.000	0.000	0.000	0.000
339	A	419	LEU	0	-0.078	-0.034	49.482	0.105	0.105	0.000	0.000	0.000	0.000
340	A	420	ALA	0	-0.030	0.001	52.572	0.135	0.135	0.000	0.000	0.000	0.000
341	A	421	THR	0	-0.101	-0.059	50.896	0.094	0.094	0.000	0.000	0.000	0.000
342	A	422	ASP	-1	-0.927	-0.966	53.616	-5.469	-5.469	0.000	0.000	0.000	0.000
343	A	423	PRO	0	0.014	0.002	51.286	-0.097	-0.097	0.000	0.000	0.000	0.000
344	A	424	GLY	0	0.016	0.047	50.825	0.065	0.065	0.000	0.000	0.000	0.000
345	A	425	VAL	0	-0.006	-0.022	45.231	-0.140	-0.140	0.000	0.000	0.000	0.000
346	A	426	VAL	0	-0.003	0.001	45.732	0.040	0.040	0.000	0.000	0.000	0.000
347	A	427	ILE	0	-0.011	0.012	42.255	-0.184	-0.184	0.000	0.000	0.000	0.000
348	A	428	THR	0	-0.047	-0.022	41.462	0.028	0.028	0.000	0.000	0.000	0.000
349	A	429	SER	0	-0.005	-0.036	40.110	-0.174	-0.174	0.000	0.000	0.000	0.000
350	A	430	VAL	0	-0.018	-0.005	35.984	0.070	0.070	0.000	0.000	0.000	0.000
351	A	431	PHE	0	0.012	0.005	36.722	-0.156	-0.156	0.000	0.000	0.000	0.000
352	A	432	GLY	0	0.050	0.024	32.721	-0.042	-0.042	0.000	0.000	0.000	0.000
353	A	433	PRO	0	-0.067	-0.033	28.082	0.179	0.179	0.000	0.000	0.000	0.000
354	A	434	LEU	0	-0.010	-0.012	30.324	0.215	0.215	0.000	0.000	0.000	0.000
355	A	435	ILE	0	0.045	0.033	30.157	-0.299	-0.299	0.000	0.000	0.000	0.000
356	A	436	PRO	0	-0.012	-0.003	29.589	0.256	0.256	0.000	0.000	0.000	0.000
357	A	437	HIS	0	0.013	0.028	28.238	0.321	0.321	0.000	0.000	0.000	0.000
358	A	438	LEU	0	0.034	0.002	32.494	-0.017	-0.017	0.000	0.000	0.000	0.000
359	A	439	SER	0	0.015	0.016	29.293	0.196	0.196	0.000	0.000	0.000	0.000
360	A	440	GLY	0	-0.016	-0.005	31.247	0.012	0.012	0.000	0.000	0.000	0.000
361	A	441	MET	0	-0.096	-0.051	30.470	-0.111	-0.111	0.000	0.000	0.000	0.000
362	A	442	ASP	-1	-0.767	-0.852	28.544	-9.297	-9.297	0.000	0.000	0.000	0.000
363	A	443	LEU	0	-0.052	-0.024	29.657	-0.217	-0.217	0.000	0.000	0.000	0.000
364	A	444	TYR	0	0.076	0.026	26.906	-0.008	-0.008	0.000	0.000	0.000	0.000
365	A	445	ASN	0	0.047	0.039	28.951	-0.051	-0.051	0.000	0.000	0.000	0.000
366	A	446	ASN	0	0.019	0.008	26.259	-0.158	-0.158	0.000	0.000	0.000	0.000
367	A	447	PRO	0	0.048	0.015	24.869	0.343	0.343	0.000	0.000	0.000	0.000
368	A	448	PHE	0	-0.044	-0.008	28.176	0.283	0.283	0.000	0.000	0.000	0.000
369	A	449	SER	0	0.035	0.002	30.459	0.119	0.119	0.000	0.000	0.000	0.000
370	A	450	ARG	1	0.879	0.942	33.951	8.432	8.432	0.000	0.000	0.000	0.000
371	A	451	ALA	0	-0.027	-0.004	30.543	0.143	0.143	0.000	0.000	0.000	0.000
372	A	452	VAL	0	0.002	0.004	30.359	0.011	0.011	0.000	0.000	0.000	0.000
373	A	453	TRP	0	-0.006	-0.004	22.979	-0.196	-0.196	0.000	0.000	0.000	0.000
374	A	454	LEU	0	0.009	0.001	27.446	0.274	0.274	0.000	0.000	0.000	0.000
375	A	455	ALA	0	0.017	0.008	25.073	-0.324	-0.324	0.000	0.000	0.000	0.000
376	A	456	VAL	0	-0.003	-0.007	25.809	0.403	0.403	0.000	0.000	0.000	0.000
377	A	457	PRO	0	0.003	0.003	25.122	-0.412	-0.412	0.000	0.000	0.000	0.000
378	A	458	PRO	0	-0.003	-0.011	21.368	0.044	0.044	0.000	0.000	0.000	0.000
379	A	459	TYR	0	-0.024	0.015	23.825	0.347	0.347	0.000	0.000	0.000	0.000
380	A	460	GLU	-1	-0.911	-0.970	24.977	-9.234	-9.234	0.000	0.000	0.000	0.000
381	A	461	GLN	0	-0.004	0.005	21.162	-0.335	-0.335	0.000	0.000	0.000	0.000
382	A	462	SER	0	-0.070	-0.034	21.792	-0.171	-0.171	0.000	0.000	0.000	0.000
383	A	463	PHE	0	-0.011	-0.011	21.783	-0.176	-0.176	0.000	0.000	0.000	0.000
384	A	464	LEU	0	-0.021	-0.007	16.518	0.099	0.099	0.000	0.000	0.000	0.000
385	A	465	GLY	0	0.029	0.009	20.564	0.099	0.099	0.000	0.000	0.000	0.000
386	A	466	MET	0	-0.031	-0.012	21.402	-0.431	-0.431	0.000	0.000	0.000	0.000
387	A	467	ILE	0	0.029	0.014	19.970	0.226	0.226	0.000	0.000	0.000	0.000
388	A	468	ASN	0	0.014	0.000	23.605	-0.476	-0.476	0.000	0.000	0.000	0.000
389	A	469	THR	0	0.015	0.006	25.692	0.046	0.046	0.000	0.000	0.000	0.000
390	A	470	ILE	0	-0.016	-0.004	28.111	0.220	0.220	0.000	0.000	0.000	0.000
391	A	471	GLY	0	0.053	0.028	31.852	-0.126	-0.126	0.000	0.000	0.000	0.000
392	A	472	PHE	0	0.022	-0.007	34.496	0.123	0.123	0.000	0.000	0.000	0.000
393	A	473	PRO	0	-0.005	-0.005	37.399	0.146	0.146	0.000	0.000	0.000	0.000
394	A	474	ASN	0	-0.015	0.013	36.939	0.228	0.228	0.000	0.000	0.000	0.000
395	A	475	ARG	1	0.913	0.952	37.032	8.011	8.011	0.000	0.000	0.000	0.000
396	A	476	ALA	0	0.043	0.044	38.266	0.112	0.112	0.000	0.000	0.000	0.000
397	A	477	GLU	-1	-0.986	-1.003	33.755	-8.481	-8.481	0.000	0.000	0.000	0.000
398	A	478	VAL	0	0.040	0.018	30.641	-0.135	-0.135	0.000	0.000	0.000	0.000
399	A	479	MET	0	-0.044	-0.017	29.048	0.196	0.196	0.000	0.000	0.000	0.000
400	A	480	PRO	0	0.008	0.003	25.158	-0.139	-0.139	0.000	0.000	0.000	0.000
401	A	481	HIS	0	-0.029	-0.011	20.121	0.389	0.389	0.000	0.000	0.000	0.000
402	A	482	ILE	0	0.037	0.013	15.775	-0.577	-0.577	0.000	0.000	0.000	0.000
403	A	483	LEU	0	0.007	0.003	16.539	0.377	0.377	0.000	0.000	0.000	0.000
404	A	484	THR	0	-0.009	0.002	20.234	0.604	0.604	0.000	0.000	0.000	0.000
405	A	485	THR	0	-0.034	-0.024	22.168	-0.543	-0.543	0.000	0.000	0.000	0.000
406	A	486	GLU	-1	-0.911	-0.955	23.804	-10.005	-10.005	0.000	0.000	0.000	0.000
407	A	487	ILE	0	-0.061	-0.032	26.682	-0.135	-0.135	0.000	0.000	0.000	0.000
408	A	488	ARG	1	0.949	0.961	28.085	10.101	10.101	0.000	0.000	0.000	0.000
409	A	489	GLY	0	0.006	0.009	30.049	0.112	0.112	0.000	0.000	0.000	0.000
410	A	490	PRO	0	0.035	0.024	32.918	0.170	0.170	0.000	0.000	0.000	0.000
411	A	491	ARG	1	0.940	0.966	35.114	7.684	7.684	0.000	0.000	0.000	0.000
412	A	492	GLY	0	0.027	0.040	31.462	0.023	0.023	0.000	0.000	0.000	0.000
413	A	493	ARG	1	0.908	0.930	30.812	8.048	8.048	0.000	0.000	0.000	0.000
414	A	495	HIS	0	0.055	0.029	27.140	-0.385	-0.385	0.000	0.000	0.000	0.000
415	A	496	VAL	0	0.020	0.016	26.474	0.358	0.358	0.000	0.000	0.000	0.000
416	A	497	PRO	0	0.083	0.044	24.352	-0.417	-0.417	0.000	0.000	0.000	0.000
417	A	498	ILE	0	-0.076	-0.037	18.752	0.073	0.073	0.000	0.000	0.000	0.000
418	A	499	GLU	-1	-0.840	-0.922	21.626	-10.388	-10.388	0.000	0.000	0.000	0.000
419	A	500	LEU	0	-0.049	-0.024	17.865	-0.246	-0.246	0.000	0.000	0.000	0.000
420	A	501	SER	0	0.089	0.034	20.790	-0.408	-0.408	0.000	0.000	0.000	0.000
421	A	502	ARG	1	0.900	0.947	20.222	11.800	11.800	0.000	0.000	0.000	0.000
422	A	503	ARG	1	0.825	0.914	14.858	13.701	13.701	0.000	0.000	0.000	0.000
423	A	504	VAL	0	0.097	0.074	18.831	-0.161	-0.161	0.000	0.000	0.000	0.000
424	A	505	ASP	-1	-0.850	-0.923	16.228	-12.772	-12.772	0.000	0.000	0.000	0.000
425	A	506	ASN	0	0.007	-0.004	19.432	0.352	0.352	0.000	0.000	0.000	0.000
426	A	507	ASP	-1	-0.851	-0.935	19.613	-10.402	-10.402	0.000	0.000	0.000	0.000
427	A	508	ILE	0	-0.022	-0.010	16.382	-0.021	-0.021	0.000	0.000	0.000	0.000
428	A	509	LYS	1	0.855	0.923	20.482	10.088	10.088	0.000	0.000	0.000	0.000
429	A	510	ILE	0	0.055	0.030	23.334	0.257	0.257	0.000	0.000	0.000	0.000
430	A	511	GLY	0	0.019	0.019	21.941	-0.370	-0.370	0.000	0.000	0.000	0.000
431	A	512	SER	0	0.007	-0.014	22.310	0.232	0.232	0.000	0.000	0.000	0.000
432	A	513	ASN	0	0.008	0.015	24.052	0.073	0.073	0.000	0.000	0.000	0.000
433	A	514	MET	0	-0.043	-0.005	20.093	-0.363	-0.363	0.000	0.000	0.000	0.000
434	A	515	VAL	0	0.003	0.007	22.491	0.369	0.369	0.000	0.000	0.000	0.000
435	A	516	ILE	0	-0.014	-0.010	21.800	-0.651	-0.651	0.000	0.000	0.000	0.000
436	A	517	LEU	0	0.001	0.004	18.490	0.343	0.343	0.000	0.000	0.000	0.000
437	A	518	PRO	0	0.046	0.020	21.815	-0.544	-0.544	0.000	0.000	0.000	0.000
438	A	519	THR	0	-0.017	-0.013	19.230	-0.230	-0.230	0.000	0.000	0.000	0.000
439	A	520	MET	0	-0.025	-0.001	20.992	0.636	0.636	0.000	0.000	0.000	0.000
440	A	521	ASP	-1	-0.885	-0.944	17.104	-16.504	-16.504	0.000	0.000	0.000	0.000
441	A	522	LEU	0	-0.029	-0.007	18.412	0.458	0.458	0.000	0.000	0.000	0.000
442	A	523	ARG	1	0.880	0.943	16.486	14.020	14.020	0.000	0.000	0.000	0.000
443	A	524	TYR	0	0.000	-0.007	15.901	0.698	0.698	0.000	0.000	0.000	0.000
444	A	525	ILE	0	0.011	0.005	16.995	-0.892	-0.892	0.000	0.000	0.000	0.000
445	A	526	THR	0	0.007	0.003	17.961	0.576	0.576	0.000	0.000	0.000	0.000
446	A	527	ALA	0	0.042	0.024	18.433	-0.547	-0.547	0.000	0.000	0.000	0.000
447	A	528	THR	0	-0.051	-0.022	18.142	0.133	0.133	0.000	0.000	0.000	0.000
448	A	529	TYR	0	0.018	0.011	20.159	-0.173	-0.173	0.000	0.000	0.000	0.000
449	A	530	ASP	-1	-0.780	-0.852	16.276	-12.796	-12.796	0.000	0.000	0.000	0.000
450	A	531	VAL	0	-0.018	-0.024	19.879	0.113	0.113	0.000	0.000	0.000	0.000
451	A	532	SER	0	-0.071	-0.047	16.788	0.032	0.032	0.000	0.000	0.000	0.000
452	A	533	ARG	1	0.780	0.879	13.789	13.375	13.375	0.000	0.000	0.000	0.000
453	A	534	ARG	1	0.955	0.969	19.617	11.389	11.389	0.000	0.000	0.000	0.000
454	A	535	GLU	-1	-0.836	-0.883	22.253	-10.231	-10.231	0.000	0.000	0.000	0.000
455	A	536	HIS	0	0.057	0.044	21.855	-0.272	-0.272	0.000	0.000	0.000	0.000
456	A	537	ALA	0	0.001	-0.005	19.258	0.013	0.013	0.000	0.000	0.000	0.000
457	A	538	ILE	0	0.043	0.041	20.944	0.001	0.001	0.000	0.000	0.000	0.000
458	A	539	VAL	0	-0.058	-0.028	14.495	-0.369	-0.369	0.000	0.000	0.000	0.000
459	A	540	TYR	0	0.034	0.007	17.042	0.070	0.070	0.000	0.000	0.000	0.000
460	A	541	TYR	0	0.002	-0.019	11.716	-0.949	-0.949	0.000	0.000	0.000	0.000
461	A	542	ILE	0	-0.019	-0.007	13.431	0.649	0.649	0.000	0.000	0.000	0.000
462	A	543	TYR	0	0.007	-0.007	12.140	-1.044	-1.044	0.000	0.000	0.000	0.000
463	A	544	ASP	-1	-0.880	-0.962	12.334	-18.618	-18.618	0.000	0.000	0.000	0.000
464	A	545	THR	0	-0.042	-0.032	11.609	-1.141	-1.141	0.000	0.000	0.000	0.000
465	A	546	GLY	0	0.052	0.048	12.710	-0.498	-0.498	0.000	0.000	0.000	0.000
466	A	547	LEU	0	-0.085	-0.056	8.282	-1.474	-1.474	0.000	0.000	0.000	0.000
468	A	549	SER	0	-0.012	0.005	7.856	1.245	1.245	0.000	0.000	0.000	0.000
469	A	550	SER	0	0.023	0.027	8.410	2.390	2.390	0.000	0.000	0.000	0.000
470	A	551	TYR	0	-0.065	-0.039	7.823	-1.514	-1.514	0.000	0.000	0.000	0.000
471	A	552	PHE	0	0.014	0.012	8.242	0.846	0.846	0.000	0.000	0.000	0.000
472	A	553	TYR	0	-0.010	-0.014	11.798	-0.843	-0.843	0.000	0.000	0.000	0.000
473	A	554	PRO	0	-0.025	0.002	14.042	0.566	0.566	0.000	0.000	0.000	0.000
474	A	555	VAL	0	0.023	0.007	17.005	0.092	0.092	0.000	0.000	0.000	0.000
475	A	556	ARG	1	0.801	0.865	19.150	11.664	11.664	0.000	0.000	0.000	0.000
476	A	557	LEU	0	0.012	0.017	22.231	0.146	0.146	0.000	0.000	0.000	0.000
477	A	558	ASN	0	-0.026	-0.018	25.894	-0.228	-0.228	0.000	0.000	0.000	0.000
478	A	559	PHE	0	0.002	0.005	28.711	0.232	0.232	0.000	0.000	0.000	0.000
479	A	560	LYS	1	0.874	0.934	26.532	8.949	8.949	0.000	0.000	0.000	0.000
480	A	561	GLY	0	0.084	0.029	28.843	0.236	0.236	0.000	0.000	0.000	0.000
481	A	562	ASN	0	-0.051	-0.015	28.756	-0.484	-0.484	0.000	0.000	0.000	0.000
482	A	563	PRO	0	-0.012	-0.004	26.080	0.172	0.172	0.000	0.000	0.000	0.000
483	A	564	LEU	0	0.046	0.019	29.292	0.000	0.000	0.000	0.000	0.000	0.000
484	A	565	SER	0	-0.027	-0.011	30.292	0.011	0.011	0.000	0.000	0.000	0.000
485	A	566	LEU	0	-0.007	-0.004	22.974	-0.083	-0.083	0.000	0.000	0.000	0.000
486	A	567	ARG	1	0.922	0.958	27.105	8.189	8.189	0.000	0.000	0.000	0.000
487	A	568	ILE	0	0.012	-0.006	22.410	-0.081	-0.081	0.000	0.000	0.000	0.000
488	A	569	GLU	-1	-0.786	-0.883	26.459	-9.105	-9.105	0.000	0.000	0.000	0.000
489	A	570	CYS	0	-0.063	-0.038	21.363	-0.266	-0.266	0.000	0.000	0.000	0.000
490	A	571	PHE	0	0.056	0.024	24.121	0.075	0.075	0.000	0.000	0.000	0.000
491	A	572	PRO	0	-0.029	-0.001	21.501	-0.244	-0.244	0.000	0.000	0.000	0.000
492	A	573	TRP	0	0.029	0.000	23.144	0.293	0.293	0.000	0.000	0.000	0.000
493	A	574	ARG	1	0.938	0.970	24.249	10.309	10.309	0.000	0.000	0.000	0.000
494	A	575	HIS	0	-0.023	-0.020	21.083	-0.371	-0.371	0.000	0.000	0.000	0.000
495	A	576	LYS	1	0.835	0.946	19.634	12.686	12.686	0.000	0.000	0.000	0.000
496	A	577	VAL	0	0.010	-0.008	17.258	0.438	0.438	0.000	0.000	0.000	0.000
497	A	578	TRP	0	0.000	0.027	20.102	-0.016	-0.016	0.000	0.000	0.000	0.000
498	A	580	TYR	0	-0.008	-0.020	23.720	0.009	0.009	0.000	0.000	0.000	0.000
499	A	581	HIS	0	0.001	-0.008	24.435	-0.386	-0.386	0.000	0.000	0.000	0.000
500	A	582	ASP	-1	-0.742	-0.852	26.844	-8.524	-8.524	0.000	0.000	0.000	0.000
501	A	583	CYS	0	-0.092	-0.053	27.277	-0.138	-0.138	0.000	0.000	0.000	0.000
502	A	584	LEU	0	0.035	0.037	29.343	0.151	0.151	0.000	0.000	0.000	0.000
503	A	585	ILE	0	-0.042	-0.035	29.452	-0.196	-0.196	0.000	0.000	0.000	0.000
504	A	586	TYR	0	0.053	0.047	32.029	0.170	0.170	0.000	0.000	0.000	0.000
505	A	587	ASN	0	-0.006	-0.026	33.189	-0.318	-0.318	0.000	0.000	0.000	0.000
506	A	588	THR	0	-0.025	-0.020	32.000	0.023	0.023	0.000	0.000	0.000	0.000
507	A	589	ILE	0	-0.077	-0.048	35.042	0.069	0.069	0.000	0.000	0.000	0.000
508	A	590	THR	0	-0.035	-0.012	38.391	0.050	0.050	0.000	0.000	0.000	0.000
509	A	591	ASP	-1	-0.902	-0.940	39.716	-6.546	-6.546	0.000	0.000	0.000	0.000
510	A	592	GLU	-1	-0.933	-0.969	37.394	-7.091	-7.091	0.000	0.000	0.000	0.000
511	A	593	GLU	-1	-0.851	-0.902	36.573	-7.340	-7.340	0.000	0.000	0.000	0.000
512	A	594	VAL	0	-0.001	-0.002	34.483	0.105	0.105	0.000	0.000	0.000	0.000
513	A	595	HIS	0	0.008	-0.006	32.436	-0.089	-0.089	0.000	0.000	0.000	0.000
514	A	596	THR	0	-0.058	-0.031	28.736	0.047	0.047	0.000	0.000	0.000	0.000
515	A	597	ARG	1	0.893	0.944	29.827	8.321	8.321	0.000	0.000	0.000	0.000
516	A	598	GLY	0	-0.018	-0.009	26.989	-0.004	-0.004	0.000	0.000	0.000	0.000
517	A	599	LEU	0	0.020	0.026	26.507	-0.189	-0.189	0.000	0.000	0.000	0.000
518	A	600	THR	0	-0.043	-0.027	20.611	-0.064	-0.064	0.000	0.000	0.000	0.000
519	A	601	GLY	0	0.076	0.016	22.364	-0.022	-0.022	0.000	0.000	0.000	0.000
520	A	602	ILE	0	-0.067	-0.037	15.777	-0.304	-0.304	0.000	0.000	0.000	0.000
521	A	603	GLU	-1	-0.847	-0.928	17.090	-14.580	-14.580	0.000	0.000	0.000	0.000
522	A	604	VAL	0	-0.004	-0.002	11.038	-0.555	-0.555	0.000	0.000	0.000	0.000
523	A	605	THR	0	-0.039	-0.020	12.889	0.676	0.676	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(B:32:CYS)