FMO DATABASE

FMODB ID: 224RR

Calculation Name: 3ALZ-AB-Docking371-FmoPV-SLAM: pose 3

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	479
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9856178.672221
FMO2-HF: Nuclear repulsion	9659959.250858
FMO2-HF: Total energy	-196219.421363
FMO2-MP2: Total energy	-196790.165277

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy (frag 1-109 : frag 110-479)

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.
-159.4480	-333.6361	412.0636	-137.6809	-100.1946	0.0272

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.
-28.729	-9.323	16.945	-13.397	-22.95	-0.002

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 : 0.793 / q_NPA : 0.885

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	0.952	0.985	3.838	33.736	34.828	-0.001	-0.434	-0.656	0.002
16	B	47	LEU	0	-0.006	-0.002	5.128	-2.699	-2.569	-0.002	-0.009	-0.119	0.000
17	B	48	THR	0	-0.011	0.019	3.728	-9.648	-9.402	0.008	-0.108	-0.146	0.000
39	B	70	LEU	0	-0.024	-0.027	5.616	0.360	0.520	-0.002	-0.012	-0.147	0.000
86	B	117	TRP	0	-0.020	-0.011	3.216	-2.111	-0.881	0.334	-0.276	-1.288	-0.001
87	B	118	TYR	0	-0.026	-0.031	4.761	4.443	4.762	-0.001	-0.078	-0.240	0.000
88	B	119	PHE	0	0.009	-0.025	2.255	-16.165	-11.823	10.831	-6.558	-8.615	0.001
89	B	120	MET	0	0.013	0.024	2.087	-7.501	-8.431	3.848	-0.425	-2.493	0.035
90	B	121	THR	0	-0.033	-0.013	3.516	-4.634	-4.109	0.064	0.064	-0.653	-0.001
98	B	129	GLN	0	-0.004	0.001	5.218	0.886	0.886	-0.002	0.000	0.003	0.000
99	B	130	ARG	1	0.779	0.884	2.915	19.306	22.597	0.285	-1.674	-1.900	0.001
102	B	134	HIS	0	0.010	0.002	3.000	2.490	5.360	0.574	-0.738	-2.706	-0.002
103	B	135	LEU	0	0.026	0.034	4.634	0.368	0.384	-0.002	-0.013	-0.002	0.000
424	A	512	GLU	-1	-0.887	-0.930	6.276	-36.703	-36.592	-0.002	-0.002	-0.107	0.000
449	A	537	SER	0	0.081	0.049	3.775	-4.826	-3.118	0.095	-0.591	-1.212	-0.005
450	A	538	ASN	0	-0.082	-0.058	2.446	-24.530	-20.750	0.919	-2.477	-2.221	-0.032
451	A	539	THR	0	-0.002	0.019	4.095	1.187	1.640	0.001	-0.067	-0.387	0.000
452	A	540	SER	0	-0.008	-0.023	5.916	2.030	2.093	-0.002	0.001	-0.061	0.000
4	B	35	ILE	0	-0.007	0.001	5.858	3.663	3.663	0.000	0.000	0.000	0.000
5	B	36	VAL	0	-0.006	-0.007	8.781	0.439	0.439	0.000	0.000	0.000	0.000
6	B	37	GLN	0	-0.012	-0.013	12.048	1.462	1.462	0.000	0.000	0.000	0.000
7	B	38	GLN	0	0.040	0.028	14.677	0.573	0.573	0.000	0.000	0.000	0.000
8	B	39	LEU	0	0.004	0.013	17.800	-0.188	-0.188	0.000	0.000	0.000	0.000
9	B	40	GLY	0	0.016	0.017	18.869	0.599	0.599	0.000	0.000	0.000	0.000
10	B	41	SER	0	-0.056	-0.038	18.347	0.240	0.240	0.000	0.000	0.000	0.000
11	B	42	ASP	-1	-0.826	-0.915	18.684	-13.768	-13.768	0.000	0.000	0.000	0.000
12	B	43	VAL	0	-0.045	-0.002	13.548	-0.461	-0.461	0.000	0.000	0.000	0.000
13	B	44	LEU	0	0.024	-0.004	13.979	-0.092	-0.092	0.000	0.000	0.000	0.000
14	B	45	LEU	0	0.010	-0.017	7.785	-0.869	-0.869	0.000	0.000	0.000	0.000
15	B	46	PRO	0	-0.034	-0.024	9.087	0.872	0.872	0.000	0.000	0.000	0.000
18	B	49	HIS	0	-0.006	-0.015	5.387	0.838	0.838	0.000	0.000	0.000	0.000
19	B	50	GLU	-1	-0.912	-0.976	6.942	-22.511	-22.511	0.000	0.000	0.000	0.000
20	B	51	ARG	1	0.912	0.945	10.349	20.689	20.689	0.000	0.000	0.000	0.000
21	B	52	ILE	0	0.021	0.031	13.376	1.062	1.062	0.000	0.000	0.000	0.000
22	B	53	ASN	0	0.007	0.001	10.037	-0.009	-0.009	0.000	0.000	0.000	0.000
23	B	54	THR	0	0.041	0.032	13.321	0.408	0.408	0.000	0.000	0.000	0.000
24	B	55	SER	0	-0.034	-0.011	13.857	1.062	1.062	0.000	0.000	0.000	0.000
25	B	56	MET	0	0.006	0.021	14.093	-0.654	-0.654	0.000	0.000	0.000	0.000
26	B	57	ASN	0	-0.013	-0.006	14.478	0.658	0.658	0.000	0.000	0.000	0.000
27	B	58	LYS	1	0.879	0.952	15.258	12.421	12.421	0.000	0.000	0.000	0.000
28	B	59	SER	0	0.006	-0.013	10.824	-0.897	-0.897	0.000	0.000	0.000	0.000
29	B	60	ILE	0	-0.065	-0.031	12.922	-0.235	-0.235	0.000	0.000	0.000	0.000
30	B	61	HIS	0	0.080	0.054	13.194	0.195	0.195	0.000	0.000	0.000	0.000
31	B	62	ILE	0	0.021	0.011	8.779	-1.032	-1.032	0.000	0.000	0.000	0.000
32	B	63	VAL	0	-0.020	-0.002	8.535	0.966	0.966	0.000	0.000	0.000	0.000
33	B	64	VAL	0	0.000	0.008	6.926	-0.824	-0.824	0.000	0.000	0.000	0.000
34	B	65	THR	0	-0.035	-0.051	6.541	0.805	0.805	0.000	0.000	0.000	0.000
35	B	66	MET	0	-0.023	-0.006	6.641	-1.218	-1.218	0.000	0.000	0.000	0.000
36	B	67	ALA	0	-0.007	0.010	7.415	1.444	1.444	0.000	0.000	0.000	0.000
37	B	68	LYS	1	0.935	0.968	8.793	15.684	15.684	0.000	0.000	0.000	0.000
38	B	69	SER	0	0.027	0.023	10.837	-1.699	-1.699	0.000	0.000	0.000	0.000
40	B	71	GLU	-1	-0.917	-0.959	9.407	-17.145	-17.145	0.000	0.000	0.000	0.000
41	B	72	ASN	0	0.047	0.016	12.916	0.493	0.493	0.000	0.000	0.000	0.000
42	B	73	SER	0	-0.099	-0.030	10.327	0.144	0.144	0.000	0.000	0.000	0.000
43	B	74	VAL	0	0.021	-0.007	11.516	0.967	0.967	0.000	0.000	0.000	0.000
44	B	75	GLU	-1	-0.732	-0.787	7.530	-18.973	-18.973	0.000	0.000	0.000	0.000
45	B	76	ASN	0	0.020	0.018	10.941	1.399	1.399	0.000	0.000	0.000	0.000
46	B	77	LYS	1	0.939	0.956	10.942	12.691	12.691	0.000	0.000	0.000	0.000
47	B	78	ILE	0	-0.018	0.000	10.219	0.452	0.452	0.000	0.000	0.000	0.000
48	B	79	VAL	0	0.003	-0.016	11.616	0.786	0.786	0.000	0.000	0.000	0.000
49	B	80	SER	0	0.006	0.013	11.616	-0.561	-0.561	0.000	0.000	0.000	0.000
50	B	81	LEU	0	-0.041	-0.020	13.209	0.562	0.562	0.000	0.000	0.000	0.000
51	B	82	ASP	-1	-0.712	-0.851	14.488	-12.718	-12.718	0.000	0.000	0.000	0.000
52	B	83	PRO	0	-0.081	-0.027	14.727	0.350	0.350	0.000	0.000	0.000	0.000
53	B	84	SER	0	-0.061	-0.062	17.439	0.105	0.105	0.000	0.000	0.000	0.000
54	B	85	GLU	-1	-0.914	-0.939	20.528	-9.530	-9.530	0.000	0.000	0.000	0.000
55	B	86	ALA	0	-0.014	-0.010	21.296	-0.374	-0.374	0.000	0.000	0.000	0.000
56	B	87	GLY	0	-0.014	0.003	23.692	0.005	0.005	0.000	0.000	0.000	0.000
57	B	88	PRO	0	-0.026	-0.013	21.113	-0.417	-0.417	0.000	0.000	0.000	0.000
58	B	89	PRO	0	0.021	0.015	16.568	0.182	0.182	0.000	0.000	0.000	0.000
59	B	90	ARG	1	0.972	0.978	18.515	10.698	10.698	0.000	0.000	0.000	0.000
60	B	91	TYR	0	0.024	-0.001	14.917	-0.560	-0.560	0.000	0.000	0.000	0.000
61	B	92	LEU	0	-0.065	-0.028	15.634	0.605	0.605	0.000	0.000	0.000	0.000
62	B	93	LYS	1	0.824	0.917	17.161	11.701	11.701	0.000	0.000	0.000	0.000
63	B	94	ASP	-1	-0.866	-0.916	18.128	-11.741	-11.741	0.000	0.000	0.000	0.000
64	B	95	ARG	1	0.912	0.922	16.145	14.694	14.694	0.000	0.000	0.000	0.000
65	B	96	TYR	0	-0.019	-0.004	12.382	0.184	0.184	0.000	0.000	0.000	0.000
66	B	97	ARG	1	0.937	0.980	15.093	14.198	14.198	0.000	0.000	0.000	0.000
67	B	98	PHE	0	0.011	-0.004	9.410	-0.855	-0.855	0.000	0.000	0.000	0.000
68	B	99	TYR	0	-0.019	-0.004	13.565	1.413	1.413	0.000	0.000	0.000	0.000
69	B	100	LEU	0	0.001	0.006	12.987	-1.146	-1.146	0.000	0.000	0.000	0.000
70	B	101	GLU	-1	-0.809	-0.938	13.557	-15.118	-15.118	0.000	0.000	0.000	0.000
71	B	102	ASN	0	-0.071	-0.056	13.622	0.341	0.341	0.000	0.000	0.000	0.000
72	B	103	LEU	0	-0.025	0.002	8.082	-1.805	-1.805	0.000	0.000	0.000	0.000
73	B	104	SER	0	0.004	0.006	8.878	-2.118	-2.118	0.000	0.000	0.000	0.000
74	B	105	LEU	0	-0.011	-0.009	9.246	1.521	1.521	0.000	0.000	0.000	0.000
75	B	106	ALA	0	-0.026	-0.016	11.557	-0.683	-0.683	0.000	0.000	0.000	0.000
76	B	107	ILE	0	-0.052	-0.026	11.041	0.377	0.377	0.000	0.000	0.000	0.000
77	B	108	ARG	1	0.963	0.976	15.316	12.135	12.135	0.000	0.000	0.000	0.000
78	B	109	GLU	-1	-0.907	-0.956	19.086	-11.611	-11.611	0.000	0.000	0.000	0.000
79	B	110	SER	0	-0.070	-0.019	16.169	-0.146	-0.146	0.000	0.000	0.000	0.000
80	B	111	THR	0	0.046	-0.004	17.516	0.436	0.436	0.000	0.000	0.000	0.000
81	B	112	LYS	1	0.958	0.977	16.513	14.107	14.107	0.000	0.000	0.000	0.000
82	B	113	LYS	1	0.881	0.929	16.196	12.659	12.659	0.000	0.000	0.000	0.000
83	B	114	ASP	-1	-0.734	-0.831	13.669	-16.353	-16.353	0.000	0.000	0.000	0.000
84	B	115	GLU	-1	-0.848	-0.910	11.361	-21.404	-21.404	0.000	0.000	0.000	0.000
85	B	116	GLY	0	0.016	0.009	9.225	1.520	1.520	0.000	0.000	0.000	0.000
91	B	122	LEU	0	0.008	0.010	5.864	1.130	1.130	0.000	0.000	0.000	0.000
92	B	123	GLU	-1	-0.884	-0.949	7.996	-16.131	-16.131	0.000	0.000	0.000	0.000
93	B	124	LYS	1	0.954	0.957	11.172	18.627	18.627	0.000	0.000	0.000	0.000
94	B	125	ASN	0	-0.031	-0.024	14.283	0.037	0.037	0.000	0.000	0.000	0.000
95	B	126	ILE	0	0.037	0.019	16.641	0.279	0.279	0.000	0.000	0.000	0.000
96	B	127	SER	0	-0.010	-0.008	12.532	-0.141	-0.141	0.000	0.000	0.000	0.000
97	B	128	VAL	0	0.012	0.016	8.230	0.360	0.360	0.000	0.000	0.000	0.000
104	B	136	LYS	1	0.831	0.917	8.323	26.408	26.408	0.000	0.000	0.000	0.000
105	B	137	LEU	0	0.001	-0.012	11.021	-0.196	-0.196	0.000	0.000	0.000	0.000
106	B	138	TYR	0	-0.011	0.003	14.757	0.403	0.403	0.000	0.000	0.000	0.000
107	B	139	GLU	-1	-0.865	-0.955	17.521	-13.219	-13.219	0.000	0.000	0.000	0.000
108	B	140	GLN	0	-0.041	-0.034	21.227	-0.352	-0.352	0.000	0.000	0.000	0.000
109	B	141	NME	0	0.037	0.041	23.658	0.505	0.505	0.000	0.000	0.000	0.000
110	A	195	PHE	1	0.843	0.910	26.375	10.529	10.529	0.000	0.000	0.000	0.000
111	A	196	ALA	0	0.113	0.051	30.378	0.102	0.102	0.000	0.000	0.000	0.000
112	A	197	THR	0	0.040	0.019	33.055	-0.128	-0.128	0.000	0.000	0.000	0.000
113	A	198	VAL	0	0.000	0.017	35.854	0.200	0.200	0.000	0.000	0.000	0.000
114	A	199	ASN	0	-0.014	-0.012	35.620	-0.105	-0.105	0.000	0.000	0.000	0.000
115	A	200	ILE	0	-0.020	-0.017	37.621	0.281	0.281	0.000	0.000	0.000	0.000
116	A	201	GLN	0	0.021	0.027	34.367	-0.068	-0.068	0.000	0.000	0.000	0.000
117	A	202	SER	0	-0.022	-0.031	38.971	0.199	0.199	0.000	0.000	0.000	0.000
118	A	203	THR	0	-0.010	-0.021	36.529	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	204	PRO	0	0.023	0.003	35.901	0.085	0.085	0.000	0.000	0.000	0.000
120	A	205	ARG	1	0.909	0.989	38.491	7.558	7.558	0.000	0.000	0.000	0.000
121	A	206	PHE	0	0.029	0.013	42.044	0.122	0.122	0.000	0.000	0.000	0.000
122	A	207	LEU	0	-0.014	-0.004	36.562	0.079	0.079	0.000	0.000	0.000	0.000
123	A	208	ASN	0	-0.043	-0.029	39.181	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	209	PHE	0	-0.053	-0.027	42.008	0.074	0.074	0.000	0.000	0.000	0.000
125	A	210	GLY	0	0.013	0.026	43.991	0.137	0.137	0.000	0.000	0.000	0.000
126	A	211	HIS	0	0.024	0.018	44.882	0.133	0.133	0.000	0.000	0.000	0.000
127	A	212	THR	0	0.001	0.002	43.792	-0.197	-0.197	0.000	0.000	0.000	0.000
128	A	213	VAL	0	-0.051	-0.027	38.894	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	214	SER	0	-0.017	-0.013	39.036	-0.193	-0.193	0.000	0.000	0.000	0.000
130	A	215	ASN	0	-0.046	-0.033	37.167	-0.107	-0.107	0.000	0.000	0.000	0.000
131	A	216	GLN	0	-0.005	0.007	33.366	0.132	0.132	0.000	0.000	0.000	0.000
132	A	217	ARG	1	0.815	0.913	31.515	8.606	8.606	0.000	0.000	0.000	0.000
133	A	218	ILE	0	-0.050	-0.032	29.714	0.304	0.304	0.000	0.000	0.000	0.000
134	A	219	THR	0	-0.007	-0.005	26.634	-0.351	-0.351	0.000	0.000	0.000	0.000
135	A	220	PHE	0	0.030	0.018	25.547	0.342	0.342	0.000	0.000	0.000	0.000
136	A	221	GLY	0	0.091	0.047	25.371	-0.252	-0.252	0.000	0.000	0.000	0.000
137	A	222	GLN	0	-0.005	-0.011	24.849	0.169	0.169	0.000	0.000	0.000	0.000
138	A	223	GLY	0	0.002	0.011	25.865	-0.182	-0.182	0.000	0.000	0.000	0.000
139	A	224	THR	0	-0.102	-0.048	27.906	0.454	0.454	0.000	0.000	0.000	0.000
140	A	225	TYR	0	-0.016	-0.030	29.290	-0.365	-0.365	0.000	0.000	0.000	0.000
141	A	226	SER	0	-0.013	-0.008	31.614	0.361	0.361	0.000	0.000	0.000	0.000
142	A	227	SER	0	-0.012	-0.021	32.706	-0.167	-0.167	0.000	0.000	0.000	0.000
143	A	228	THR	0	0.008	-0.001	35.147	0.255	0.255	0.000	0.000	0.000	0.000
144	A	229	TYR	0	-0.050	-0.044	36.690	-0.142	-0.142	0.000	0.000	0.000	0.000
145	A	230	VAL	0	0.001	0.005	39.197	0.144	0.144	0.000	0.000	0.000	0.000
146	A	231	ILE	0	0.001	0.003	42.238	-0.115	-0.115	0.000	0.000	0.000	0.000
147	A	232	THR	0	0.035	0.021	44.980	0.065	0.065	0.000	0.000	0.000	0.000
148	A	233	ILE	0	0.031	0.011	47.768	-0.132	-0.132	0.000	0.000	0.000	0.000
149	A	234	GLN	0	0.028	-0.004	49.013	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	235	GLU	-1	-0.946	-0.969	50.553	-5.693	-5.693	0.000	0.000	0.000	0.000
151	A	236	ASP	-1	-0.874	-0.910	52.950	-5.562	-5.562	0.000	0.000	0.000	0.000
152	A	237	GLY	0	-0.027	-0.021	53.051	-0.052	-0.052	0.000	0.000	0.000	0.000
153	A	238	ILE	0	-0.052	-0.030	54.046	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	239	THR	0	-0.056	-0.043	55.050	0.091	0.091	0.000	0.000	0.000	0.000
155	A	240	ASP	-1	-0.795	-0.863	53.044	-5.951	-5.951	0.000	0.000	0.000	0.000
156	A	241	VAL	0	-0.009	-0.014	52.437	0.062	0.062	0.000	0.000	0.000	0.000
157	A	242	GLN	0	-0.052	-0.032	48.090	-0.231	-0.231	0.000	0.000	0.000	0.000
158	A	243	TYR	0	0.008	-0.007	47.493	0.087	0.087	0.000	0.000	0.000	0.000
159	A	244	ARG	1	0.904	0.956	39.534	7.260	7.260	0.000	0.000	0.000	0.000
160	A	245	VAL	0	-0.028	-0.006	41.827	0.136	0.136	0.000	0.000	0.000	0.000
161	A	246	PHE	0	0.008	0.006	39.375	-0.193	-0.193	0.000	0.000	0.000	0.000
162	A	247	GLU	-1	-0.702	-0.828	37.834	-7.914	-7.914	0.000	0.000	0.000	0.000
163	A	248	ILE	0	0.048	0.021	35.089	-0.218	-0.218	0.000	0.000	0.000	0.000
164	A	249	GLY	0	-0.002	0.001	35.164	0.314	0.314	0.000	0.000	0.000	0.000
165	A	250	TYR	0	0.009	0.013	32.460	-0.258	-0.258	0.000	0.000	0.000	0.000
166	A	251	ILE	0	0.010	0.015	27.790	0.198	0.198	0.000	0.000	0.000	0.000
167	A	252	SER	0	-0.066	-0.031	30.781	0.056	0.056	0.000	0.000	0.000	0.000
168	A	253	ASP	-1	-0.782	-0.901	30.825	-10.120	-10.120	0.000	0.000	0.000	0.000
169	A	254	GLN	0	-0.089	-0.064	32.668	0.400	0.400	0.000	0.000	0.000	0.000
170	A	255	PHE	0	-0.003	0.004	33.193	0.240	0.240	0.000	0.000	0.000	0.000
171	A	256	GLY	0	-0.002	0.012	34.162	0.163	0.163	0.000	0.000	0.000	0.000
172	A	257	VAL	0	-0.049	-0.028	29.556	-0.043	-0.043	0.000	0.000	0.000	0.000
173	A	258	PHE	0	-0.012	-0.022	29.872	-0.195	-0.195	0.000	0.000	0.000	0.000
174	A	259	PRO	0	0.004	0.030	27.489	0.245	0.245	0.000	0.000	0.000	0.000
175	A	260	SER	0	-0.020	-0.009	30.283	0.203	0.203	0.000	0.000	0.000	0.000
176	A	261	LEU	0	0.018	0.025	30.314	-0.053	-0.053	0.000	0.000	0.000	0.000
177	A	262	ILE	0	0.003	-0.005	34.072	0.299	0.299	0.000	0.000	0.000	0.000
178	A	263	VAL	0	-0.008	0.004	36.797	-0.117	-0.117	0.000	0.000	0.000	0.000
179	A	264	SER	0	-0.047	-0.028	38.283	0.111	0.111	0.000	0.000	0.000	0.000
180	A	265	ARG	1	0.889	0.929	40.205	7.676	7.676	0.000	0.000	0.000	0.000
181	A	266	VAL	0	0.028	0.011	40.906	-0.186	-0.186	0.000	0.000	0.000	0.000
182	A	267	LEU	0	-0.028	-0.001	43.310	0.155	0.155	0.000	0.000	0.000	0.000
183	A	268	PRO	0	0.029	0.020	44.543	-0.112	-0.112	0.000	0.000	0.000	0.000
184	A	269	ILE	0	0.016	-0.004	45.895	0.127	0.127	0.000	0.000	0.000	0.000
185	A	270	ARG	1	0.791	0.888	48.099	5.754	5.754	0.000	0.000	0.000	0.000
186	A	271	MET	0	-0.036	0.002	44.126	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	272	LEU	0	0.001	-0.007	49.188	0.117	0.117	0.000	0.000	0.000	0.000
188	A	273	LEU	0	0.012	0.006	46.996	0.068	0.068	0.000	0.000	0.000	0.000
189	A	274	GLY	0	0.055	0.029	45.053	-0.107	-0.107	0.000	0.000	0.000	0.000
190	A	275	MET	0	-0.022	-0.009	43.196	-0.188	-0.188	0.000	0.000	0.000	0.000
191	A	276	GLU	-1	-0.906	-0.943	42.145	-6.853	-6.853	0.000	0.000	0.000	0.000
192	A	277	SER	0	-0.040	-0.022	37.138	-0.222	-0.222	0.000	0.000	0.000	0.000
193	A	278	CYS	0	-0.015	-0.004	36.857	0.049	0.049	0.000	0.000	0.000	0.000
194	A	279	THR	0	0.023	0.039	32.915	-0.111	-0.111	0.000	0.000	0.000	0.000
195	A	280	LEU	0	-0.039	-0.018	30.853	0.228	0.228	0.000	0.000	0.000	0.000
196	A	281	THR	0	-0.013	0.000	29.868	-0.392	-0.392	0.000	0.000	0.000	0.000
197	A	282	SER	0	0.030	0.017	29.469	0.209	0.209	0.000	0.000	0.000	0.000
198	A	283	ASP	-1	-0.660	-0.809	27.841	-11.296	-11.296	0.000	0.000	0.000	0.000
199	A	284	ARG	1	0.820	0.912	29.866	9.669	9.669	0.000	0.000	0.000	0.000
200	A	285	LEU	0	-0.029	-0.021	32.066	0.292	0.292	0.000	0.000	0.000	0.000
201	A	286	GLY	0	-0.012	0.017	33.745	0.289	0.289	0.000	0.000	0.000	0.000
202	A	287	GLY	0	0.018	-0.013	33.257	-0.350	-0.350	0.000	0.000	0.000	0.000
203	A	288	TYR	0	-0.061	-0.028	34.362	0.288	0.288	0.000	0.000	0.000	0.000
204	A	289	PHE	0	0.083	0.022	35.123	-0.176	-0.176	0.000	0.000	0.000	0.000
205	A	290	LEU	0	-0.019	-0.005	37.020	0.238	0.238	0.000	0.000	0.000	0.000
206	A	292	MET	0	0.016	0.014	37.607	0.132	0.132	0.000	0.000	0.000	0.000
207	A	293	ASN	0	-0.009	-0.019	41.720	-0.080	-0.080	0.000	0.000	0.000	0.000
208	A	294	THR	0	0.024	-0.006	42.118	0.011	0.011	0.000	0.000	0.000	0.000
209	A	295	LEU	0	0.007	0.006	36.284	-0.101	-0.101	0.000	0.000	0.000	0.000
210	A	296	THR	0	0.005	0.009	37.606	-0.096	-0.096	0.000	0.000	0.000	0.000
211	A	297	ARG	1	0.984	0.989	39.620	6.342	6.342	0.000	0.000	0.000	0.000
212	A	298	SER	0	-0.002	-0.003	42.839	0.145	0.145	0.000	0.000	0.000	0.000
213	A	299	ILE	0	0.011	0.013	44.959	-0.161	-0.161	0.000	0.000	0.000	0.000
214	A	300	TYR	0	-0.020	0.004	47.421	0.110	0.110	0.000	0.000	0.000	0.000
215	A	301	ASP	-1	-0.823	-0.918	48.073	-6.269	-6.269	0.000	0.000	0.000	0.000
216	A	302	TYR	0	-0.049	-0.035	49.029	0.114	0.114	0.000	0.000	0.000	0.000
217	A	303	VAL	0	0.002	0.006	52.535	0.110	0.110	0.000	0.000	0.000	0.000
218	A	304	SER	0	0.007	-0.001	54.810	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	305	ILE	0	-0.003	-0.009	50.657	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	306	ARG	1	0.921	0.975	48.289	6.193	6.193	0.000	0.000	0.000	0.000
221	A	307	ASP	-1	-0.791	-0.866	53.504	-5.500	-5.500	0.000	0.000	0.000	0.000
222	A	308	LEU	0	-0.024	-0.020	51.394	-0.104	-0.104	0.000	0.000	0.000	0.000
223	A	309	LYS	1	0.921	0.950	51.427	5.454	5.454	0.000	0.000	0.000	0.000
224	A	310	SER	0	-0.059	-0.041	51.933	-0.031	-0.031	0.000	0.000	0.000	0.000
225	A	311	LEU	0	-0.019	-0.016	45.865	-0.102	-0.102	0.000	0.000	0.000	0.000
226	A	312	TYR	0	0.012	-0.002	46.017	0.068	0.068	0.000	0.000	0.000	0.000
227	A	313	ILE	0	-0.007	-0.001	39.264	-0.049	-0.049	0.000	0.000	0.000	0.000
228	A	314	THR	0	-0.006	-0.004	41.877	-0.100	-0.100	0.000	0.000	0.000	0.000
229	A	315	LEU	0	0.014	0.016	39.987	0.163	0.163	0.000	0.000	0.000	0.000
230	A	316	PRO	0	-0.003	0.014	44.201	0.130	0.130	0.000	0.000	0.000	0.000
231	A	317	HIS	0	-0.050	-0.034	46.073	0.252	0.252	0.000	0.000	0.000	0.000
232	A	318	TYR	0	-0.069	-0.028	43.103	0.053	0.053	0.000	0.000	0.000	0.000
233	A	319	GLY	0	0.005	0.008	48.339	0.031	0.031	0.000	0.000	0.000	0.000
234	A	320	LYS	1	0.916	0.942	48.996	5.821	5.821	0.000	0.000	0.000	0.000
235	A	321	VAL	0	0.021	0.046	45.422	0.051	0.051	0.000	0.000	0.000	0.000
236	A	322	ASN	0	-0.066	-0.034	45.582	-0.133	-0.133	0.000	0.000	0.000	0.000
237	A	323	TYR	0	0.039	0.030	40.592	0.018	0.018	0.000	0.000	0.000	0.000
238	A	324	THR	0	0.022	0.005	43.295	0.013	0.013	0.000	0.000	0.000	0.000
239	A	325	TYR	0	-0.021	-0.032	41.786	-0.169	-0.169	0.000	0.000	0.000	0.000
240	A	326	PHE	0	0.013	0.009	41.049	0.161	0.161	0.000	0.000	0.000	0.000
241	A	327	ASN	0	-0.007	-0.023	37.902	-0.033	-0.033	0.000	0.000	0.000	0.000
242	A	328	PHE	0	0.008	0.025	39.105	-0.119	-0.119	0.000	0.000	0.000	0.000
243	A	329	GLY	0	0.024	0.007	39.478	0.183	0.183	0.000	0.000	0.000	0.000
244	A	330	LYS	1	0.800	0.918	37.619	6.994	6.994	0.000	0.000	0.000	0.000
245	A	331	ILE	0	0.030	0.036	37.058	0.193	0.193	0.000	0.000	0.000	0.000
246	A	332	ARG	1	0.887	0.936	39.130	7.021	7.021	0.000	0.000	0.000	0.000
247	A	333	SER	0	0.031	-0.009	42.060	0.147	0.147	0.000	0.000	0.000	0.000
248	A	334	PRO	0	-0.012	-0.004	38.224	-0.095	-0.095	0.000	0.000	0.000	0.000
249	A	335	HIS	0	-0.017	0.005	38.370	0.316	0.316	0.000	0.000	0.000	0.000
250	A	336	GLU	-1	-0.873	-0.948	40.220	-6.645	-6.645	0.000	0.000	0.000	0.000
251	A	337	ILE	0	-0.093	-0.040	36.150	-0.026	-0.026	0.000	0.000	0.000	0.000
252	A	338	ASP	-1	-0.779	-0.899	39.571	-6.748	-6.748	0.000	0.000	0.000	0.000
253	A	339	LYS	1	0.774	0.868	38.565	7.295	7.295	0.000	0.000	0.000	0.000
254	A	340	ILE	0	0.023	0.022	34.979	-0.171	-0.171	0.000	0.000	0.000	0.000
255	A	341	TRP	0	-0.031	-0.028	33.761	0.242	0.242	0.000	0.000	0.000	0.000
256	A	342	LEU	0	0.018	0.009	33.310	-0.250	-0.250	0.000	0.000	0.000	0.000
257	A	343	THR	0	-0.098	-0.068	31.382	0.095	0.095	0.000	0.000	0.000	0.000
258	A	344	SER	0	-0.069	-0.080	29.954	0.223	0.223	0.000	0.000	0.000	0.000
259	A	345	GLU	-1	-0.739	-0.834	29.064	-9.494	-9.494	0.000	0.000	0.000	0.000
260	A	346	ARG	1	0.862	0.935	25.669	11.084	11.084	0.000	0.000	0.000	0.000
261	A	347	GLY	0	0.011	-0.004	26.580	-0.293	-0.293	0.000	0.000	0.000	0.000
262	A	348	GLN	0	-0.058	-0.022	24.108	-0.282	-0.282	0.000	0.000	0.000	0.000
263	A	349	ILE	0	0.016	0.008	27.040	0.222	0.222	0.000	0.000	0.000	0.000
264	A	350	ILE	0	0.071	0.040	25.685	-0.232	-0.232	0.000	0.000	0.000	0.000
265	A	351	SER	0	-0.043	-0.050	27.541	-0.031	-0.031	0.000	0.000	0.000	0.000
266	A	352	GLY	0	0.018	0.010	29.621	0.235	0.235	0.000	0.000	0.000	0.000
267	A	353	TYR	0	-0.025	-0.024	32.449	0.174	0.174	0.000	0.000	0.000	0.000
268	A	354	PHE	0	0.003	0.015	33.374	0.243	0.243	0.000	0.000	0.000	0.000
269	A	355	ALA	0	-0.017	-0.006	32.678	-0.301	-0.301	0.000	0.000	0.000	0.000
270	A	356	ALA	0	0.024	0.026	29.237	0.123	0.123	0.000	0.000	0.000	0.000
271	A	357	PHE	0	-0.009	-0.021	29.363	-0.161	-0.161	0.000	0.000	0.000	0.000
272	A	358	VAL	0	0.013	0.015	25.987	0.050	0.050	0.000	0.000	0.000	0.000
273	A	359	THR	0	-0.054	-0.028	28.647	0.095	0.095	0.000	0.000	0.000	0.000
274	A	360	ILE	0	0.031	0.025	27.714	-0.193	-0.193	0.000	0.000	0.000	0.000
275	A	361	THR	0	-0.008	-0.007	31.092	0.323	0.323	0.000	0.000	0.000	0.000
276	A	362	ILE	0	-0.044	0.000	33.380	-0.129	-0.129	0.000	0.000	0.000	0.000
277	A	363	ARG	1	0.837	0.892	33.419	8.761	8.761	0.000	0.000	0.000	0.000
278	A	364	ASN	0	0.017	-0.007	37.649	-0.035	-0.035	0.000	0.000	0.000	0.000
279	A	365	TYR	0	-0.021	0.000	37.620	0.136	0.136	0.000	0.000	0.000	0.000
280	A	366	ASN	0	0.047	0.033	35.570	-0.166	-0.166	0.000	0.000	0.000	0.000
281	A	367	ASN	0	-0.018	-0.031	35.266	-0.158	-0.158	0.000	0.000	0.000	0.000
282	A	368	TYR	0	-0.013	-0.018	37.197	0.159	0.159	0.000	0.000	0.000	0.000
283	A	369	PRO	0	0.010	0.012	33.639	0.000	0.000	0.000	0.000	0.000	0.000
284	A	370	TYR	0	-0.002	-0.019	30.607	-0.144	-0.144	0.000	0.000	0.000	0.000
285	A	371	LYS	1	0.970	0.987	31.929	7.245	7.245	0.000	0.000	0.000	0.000
286	A	372	CYS	0	-0.059	0.025	23.480	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	373	LEU	0	0.071	0.026	28.118	-0.296	-0.296	0.000	0.000	0.000	0.000
288	A	374	ASN	0	-0.035	-0.032	29.829	-0.117	-0.117	0.000	0.000	0.000	0.000
289	A	375	ASN	0	-0.017	-0.015	28.642	0.131	0.131	0.000	0.000	0.000	0.000
290	A	376	PRO	0	0.058	0.023	24.811	-0.048	-0.048	0.000	0.000	0.000	0.000
291	A	377	CYS	0	-0.138	-0.025	26.566	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	378	PHE	0	-0.019	-0.021	29.222	0.183	0.183	0.000	0.000	0.000	0.000
293	A	379	ASP	-1	-0.800	-0.862	23.022	-10.373	-10.373	0.000	0.000	0.000	0.000
294	A	380	ASN	0	-0.116	-0.098	20.997	-0.018	-0.018	0.000	0.000	0.000	0.000
295	A	381	SER	0	-0.070	-0.048	23.641	0.009	0.009	0.000	0.000	0.000	0.000
296	A	382	GLU	-1	-0.729	-0.848	25.506	-8.433	-8.433	0.000	0.000	0.000	0.000
297	A	383	ASN	0	-0.091	-0.059	27.670	0.398	0.398	0.000	0.000	0.000	0.000
298	A	384	TYR	0	-0.056	-0.039	22.644	0.086	0.086	0.000	0.000	0.000	0.000
299	A	386	ARG	1	0.889	0.936	31.084	8.160	8.160	0.000	0.000	0.000	0.000
300	A	387	GLY	0	0.008	0.009	33.256	-0.028	-0.028	0.000	0.000	0.000	0.000
301	A	388	TRP	0	0.001	0.011	32.893	-0.209	-0.209	0.000	0.000	0.000	0.000
302	A	389	TYR	0	0.037	0.013	30.555	0.181	0.181	0.000	0.000	0.000	0.000
303	A	390	LYS	1	0.868	0.934	29.840	8.499	8.499	0.000	0.000	0.000	0.000
304	A	391	ASN	0	0.048	0.009	33.842	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	392	ILE	0	0.028	0.024	33.103	0.105	0.105	0.000	0.000	0.000	0.000
306	A	393	THR	0	-0.007	-0.009	33.231	-0.105	-0.105	0.000	0.000	0.000	0.000
307	A	394	GLY	0	0.005	0.014	35.559	0.088	0.088	0.000	0.000	0.000	0.000
308	A	395	THR	0	-0.080	-0.062	38.477	0.154	0.154	0.000	0.000	0.000	0.000
309	A	396	ASP	-1	-0.931	-0.953	37.380	-7.026	-7.026	0.000	0.000	0.000	0.000
310	A	397	ASP	-1	-0.798	-0.872	36.281	-7.358	-7.358	0.000	0.000	0.000	0.000
311	A	398	VAL	0	-0.033	-0.027	31.076	-0.157	-0.157	0.000	0.000	0.000	0.000
312	A	399	PRO	0	-0.080	-0.049	29.937	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	400	ILE	0	-0.011	0.002	29.776	-0.190	-0.190	0.000	0.000	0.000	0.000
314	A	401	LEU	0	-0.011	-0.002	24.594	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	402	ALA	0	0.026	0.014	28.571	0.023	0.023	0.000	0.000	0.000	0.000
316	A	403	TYR	0	-0.020	-0.020	25.937	0.126	0.126	0.000	0.000	0.000	0.000
317	A	404	LEU	0	-0.026	-0.022	30.542	0.301	0.301	0.000	0.000	0.000	0.000
318	A	405	LEU	0	0.054	0.018	31.755	-0.203	-0.203	0.000	0.000	0.000	0.000
319	A	406	VAL	0	-0.030	-0.027	34.456	0.156	0.156	0.000	0.000	0.000	0.000
320	A	407	GLU	-1	-0.828	-0.881	37.387	-7.442	-7.442	0.000	0.000	0.000	0.000
321	A	408	MET	0	-0.051	-0.014	34.307	-0.224	-0.224	0.000	0.000	0.000	0.000
322	A	409	TYR	0	-0.010	-0.014	31.865	0.077	0.077	0.000	0.000	0.000	0.000
323	A	410	ASP	-1	-0.780	-0.910	31.305	-8.885	-8.885	0.000	0.000	0.000	0.000
324	A	411	GLU	-1	-0.807	-0.878	28.226	-8.747	-8.747	0.000	0.000	0.000	0.000
325	A	412	GLU	-1	-0.831	-0.917	26.916	-9.773	-9.773	0.000	0.000	0.000	0.000
326	A	413	GLY	0	0.062	0.022	23.669	-0.304	-0.304	0.000	0.000	0.000	0.000
327	A	414	PRO	0	-0.113	-0.055	19.930	0.222	0.222	0.000	0.000	0.000	0.000
328	A	415	LEU	0	0.014	0.012	22.636	0.227	0.227	0.000	0.000	0.000	0.000
329	A	416	ILE	0	0.009	0.016	23.773	-0.286	-0.286	0.000	0.000	0.000	0.000
330	A	417	THR	0	-0.036	-0.030	24.307	0.499	0.499	0.000	0.000	0.000	0.000
331	A	418	LEU	0	-0.056	-0.049	25.799	-0.210	-0.210	0.000	0.000	0.000	0.000
332	A	419	VAL	0	0.021	-0.017	27.706	-0.200	-0.200	0.000	0.000	0.000	0.000
333	A	420	ALA	0	0.013	0.009	30.121	0.132	0.132	0.000	0.000	0.000	0.000
334	A	421	ILE	0	0.035	0.022	29.962	0.160	0.160	0.000	0.000	0.000	0.000
335	A	422	PRO	0	-0.028	0.004	26.761	-0.097	-0.097	0.000	0.000	0.000	0.000
336	A	423	PRO	0	0.029	-0.003	26.365	0.048	0.048	0.000	0.000	0.000	0.000
337	A	424	TYR	0	0.003	0.015	24.941	-0.489	-0.489	0.000	0.000	0.000	0.000
338	A	425	ASN	0	-0.057	-0.045	23.067	0.324	0.324	0.000	0.000	0.000	0.000
339	A	426	TYR	0	-0.026	-0.009	23.290	-0.188	-0.188	0.000	0.000	0.000	0.000
340	A	427	THR	0	-0.051	-0.037	20.324	-0.113	-0.113	0.000	0.000	0.000	0.000
341	A	428	ALA	0	0.088	0.050	21.438	-0.114	-0.114	0.000	0.000	0.000	0.000
342	A	429	PRO	0	-0.110	-0.059	15.942	-0.431	-0.431	0.000	0.000	0.000	0.000
343	A	430	SER	0	-0.029	-0.017	14.387	-0.048	-0.048	0.000	0.000	0.000	0.000
344	A	431	HIS	0	0.007	0.005	14.181	0.421	0.421	0.000	0.000	0.000	0.000
345	A	432	ASN	0	0.013	0.007	19.150	0.757	0.757	0.000	0.000	0.000	0.000
346	A	433	SER	0	-0.065	-0.031	22.640	0.326	0.326	0.000	0.000	0.000	0.000
347	A	434	LEU	0	-0.043	-0.027	19.308	0.298	0.298	0.000	0.000	0.000	0.000
348	A	435	TYR	0	-0.017	-0.011	23.290	0.277	0.277	0.000	0.000	0.000	0.000
349	A	436	TYR	0	0.018	0.039	20.072	0.191	0.191	0.000	0.000	0.000	0.000
350	A	437	ASP	-1	-0.791	-0.910	18.449	-16.288	-16.288	0.000	0.000	0.000	0.000
351	A	438	ASP	-1	-0.756	-0.839	20.422	-11.378	-11.378	0.000	0.000	0.000	0.000
352	A	439	LYS	1	0.785	0.894	15.831	14.399	14.399	0.000	0.000	0.000	0.000
353	A	440	ILE	0	0.033	0.023	19.390	0.513	0.513	0.000	0.000	0.000	0.000
354	A	441	ASN	0	-0.046	-0.040	18.740	-0.518	-0.518	0.000	0.000	0.000	0.000
355	A	442	LYS	1	0.929	1.006	20.779	11.263	11.263	0.000	0.000	0.000	0.000
356	A	443	LEU	0	-0.021	-0.001	20.807	-0.488	-0.488	0.000	0.000	0.000	0.000
357	A	444	ILE	0	-0.026	-0.009	16.971	0.005	0.005	0.000	0.000	0.000	0.000
358	A	445	MET	0	-0.008	0.028	20.797	0.357	0.357	0.000	0.000	0.000	0.000
359	A	446	THR	0	0.037	0.011	23.855	0.275	0.275	0.000	0.000	0.000	0.000
360	A	447	THR	0	-0.002	-0.020	21.495	-0.379	-0.379	0.000	0.000	0.000	0.000
361	A	448	SER	0	-0.047	-0.017	21.848	-0.082	-0.082	0.000	0.000	0.000	0.000
362	A	449	HIS	0	0.018	0.008	19.708	0.164	0.164	0.000	0.000	0.000	0.000
363	A	450	ILE	0	-0.028	0.007	13.231	-0.019	-0.019	0.000	0.000	0.000	0.000
364	A	451	GLY	0	0.043	0.010	17.436	0.218	0.218	0.000	0.000	0.000	0.000
365	A	452	HIS	0	-0.059	-0.025	16.589	-0.416	-0.416	0.000	0.000	0.000	0.000
366	A	453	ILE	0	-0.005	-0.010	13.274	-0.078	-0.078	0.000	0.000	0.000	0.000
367	A	454	GLN	0	0.008	-0.013	15.956	-0.191	-0.191	0.000	0.000	0.000	0.000
368	A	455	ILE	0	-0.014	-0.005	14.594	-0.569	-0.569	0.000	0.000	0.000	0.000
369	A	456	ASN	0	-0.069	-0.048	18.886	0.562	0.562	0.000	0.000	0.000	0.000
370	A	457	GLU	-1	-0.869	-0.932	20.766	-13.498	-13.498	0.000	0.000	0.000	0.000
371	A	458	VAL	0	0.002	-0.026	24.271	0.461	0.461	0.000	0.000	0.000	0.000
372	A	459	HIS	0	-0.051	-0.007	27.851	-0.041	-0.041	0.000	0.000	0.000	0.000
373	A	460	GLU	-1	-0.909	-0.950	28.072	-9.739	-9.739	0.000	0.000	0.000	0.000
374	A	461	VAL	0	-0.030	-0.023	27.463	-0.273	-0.273	0.000	0.000	0.000	0.000
375	A	462	ILE	0	0.047	0.026	23.416	0.117	0.117	0.000	0.000	0.000	0.000
376	A	463	VAL	0	-0.034	-0.013	21.835	-0.365	-0.365	0.000	0.000	0.000	0.000
377	A	464	GLY	0	0.064	0.045	19.507	0.088	0.088	0.000	0.000	0.000	0.000
378	A	465	ASP	-1	-0.837	-0.945	16.530	-14.565	-14.565	0.000	0.000	0.000	0.000
379	A	466	ASN	0	-0.026	-0.001	11.241	-1.084	-1.084	0.000	0.000	0.000	0.000
380	A	467	LEU	0	-0.095	-0.100	8.922	-1.168	-1.168	0.000	0.000	0.000	0.000
381	A	468	LYS	1	0.916	0.969	10.734	18.358	18.358	0.000	0.000	0.000	0.000
382	A	469	ALA	0	0.025	0.019	14.275	0.693	0.693	0.000	0.000	0.000	0.000
383	A	470	ILE	0	-0.037	-0.015	14.534	-0.515	-0.515	0.000	0.000	0.000	0.000
384	A	471	LEU	0	-0.020	-0.011	16.774	0.414	0.414	0.000	0.000	0.000	0.000
385	A	472	LEU	0	0.015	0.012	18.784	0.017	0.017	0.000	0.000	0.000	0.000
386	A	473	ASN	0	-0.002	-0.018	19.512	0.052	0.052	0.000	0.000	0.000	0.000
387	A	474	ARG	1	0.938	0.969	22.847	9.902	9.902	0.000	0.000	0.000	0.000
388	A	475	LEU	0	-0.003	0.013	25.185	0.311	0.311	0.000	0.000	0.000	0.000
389	A	476	SER	0	0.022	-0.036	25.215	0.067	0.067	0.000	0.000	0.000	0.000
390	A	477	ASP	-1	-0.889	-0.926	26.568	-9.910	-9.910	0.000	0.000	0.000	0.000
391	A	478	GLU	-1	-0.853	-0.910	29.272	-8.166	-8.166	0.000	0.000	0.000	0.000
392	A	479	HIS	0	-0.092	-0.045	30.274	0.319	0.319	0.000	0.000	0.000	0.000
393	A	480	PRO	0	0.009	-0.003	31.395	-0.198	-0.198	0.000	0.000	0.000	0.000
394	A	481	ASN	0	-0.037	-0.019	31.451	0.070	0.070	0.000	0.000	0.000	0.000
395	A	482	LEU	0	-0.005	-0.002	26.613	-0.271	-0.271	0.000	0.000	0.000	0.000
396	A	483	THR	0	0.020	0.036	23.022	-0.180	-0.180	0.000	0.000	0.000	0.000
397	A	484	ALA	0	-0.032	-0.038	21.485	-0.360	-0.360	0.000	0.000	0.000	0.000
398	A	486	ARG	1	0.960	0.975	17.255	13.024	13.024	0.000	0.000	0.000	0.000
399	A	487	LEU	0	0.036	0.032	19.621	0.309	0.309	0.000	0.000	0.000	0.000
400	A	488	ASN	0	0.042	0.031	19.217	-0.318	-0.318	0.000	0.000	0.000	0.000
401	A	489	GLN	0	0.025	0.000	11.732	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	490	GLY	0	-0.002	-0.009	17.277	-0.095	-0.095	0.000	0.000	0.000	0.000
403	A	491	ILE	0	0.015	0.001	14.663	-0.159	-0.159	0.000	0.000	0.000	0.000
404	A	492	LYS	1	0.966	0.974	19.028	9.140	9.140	0.000	0.000	0.000	0.000
405	A	493	GLU	-1	-0.967	-0.976	18.991	-11.335	-11.335	0.000	0.000	0.000	0.000
406	A	494	GLN	0	0.006	-0.008	16.447	0.050	0.050	0.000	0.000	0.000	0.000
407	A	495	TYR	0	0.003	0.018	19.666	-0.213	-0.213	0.000	0.000	0.000	0.000
408	A	496	ARG	1	0.887	0.947	17.901	12.097	12.097	0.000	0.000	0.000	0.000
409	A	497	SER	0	0.061	0.014	23.359	0.082	0.082	0.000	0.000	0.000	0.000
410	A	498	ASP	-1	-0.930	-0.941	24.422	-9.706	-9.706	0.000	0.000	0.000	0.000
411	A	499	GLY	0	0.016	-0.018	23.625	-0.361	-0.361	0.000	0.000	0.000	0.000
412	A	500	THR	0	-0.019	0.000	24.588	-0.034	-0.034	0.000	0.000	0.000	0.000
413	A	501	ILE	0	0.003	0.002	26.453	0.149	0.149	0.000	0.000	0.000	0.000
414	A	502	ILE	0	-0.029	-0.011	20.031	-0.278	-0.278	0.000	0.000	0.000	0.000
415	A	503	SER	0	0.014	0.012	22.681	0.208	0.208	0.000	0.000	0.000	0.000
416	A	504	ASN	0	-0.023	-0.028	21.890	-0.024	-0.024	0.000	0.000	0.000	0.000
417	A	505	SER	0	-0.077	-0.039	16.924	-0.392	-0.392	0.000	0.000	0.000	0.000
418	A	506	ALA	0	0.023	0.008	19.105	0.219	0.219	0.000	0.000	0.000	0.000
419	A	507	LEU	0	-0.020	-0.024	14.435	-0.863	-0.863	0.000	0.000	0.000	0.000
420	A	508	ILE	0	-0.017	-0.012	15.282	0.712	0.712	0.000	0.000	0.000	0.000
421	A	509	ASP	-1	-0.901	-0.941	15.493	-16.637	-16.637	0.000	0.000	0.000	0.000
422	A	510	ILE	0	-0.005	-0.016	11.668	-0.732	-0.732	0.000	0.000	0.000	0.000
423	A	511	GLN	0	-0.020	-0.018	10.914	0.244	0.244	0.000	0.000	0.000	0.000
425	A	513	ARG	1	0.926	0.960	9.521	20.978	20.978	0.000	0.000	0.000	0.000
426	A	514	MET	0	-0.042	-0.019	8.340	-0.757	-0.757	0.000	0.000	0.000	0.000
427	A	515	TYR	0	0.014	0.010	9.356	1.974	1.974	0.000	0.000	0.000	0.000
428	A	516	ILE	0	0.030	0.022	13.751	-0.725	-0.725	0.000	0.000	0.000	0.000
429	A	517	THR	0	0.004	0.001	16.504	0.601	0.601	0.000	0.000	0.000	0.000
430	A	518	ILE	0	0.018	0.021	18.868	-0.292	-0.292	0.000	0.000	0.000	0.000
431	A	519	LYS	1	0.828	0.915	15.786	14.785	14.785	0.000	0.000	0.000	0.000
432	A	520	ALA	0	0.013	0.013	22.386	0.002	0.002	0.000	0.000	0.000	0.000
433	A	521	VAL	0	-0.039	-0.039	22.047	0.075	0.075	0.000	0.000	0.000	0.000
434	A	522	PRO	0	0.038	0.005	25.530	0.049	0.049	0.000	0.000	0.000	0.000
435	A	523	PRO	0	-0.025	0.022	23.434	0.162	0.162	0.000	0.000	0.000	0.000
436	A	524	VAL	0	-0.044	-0.027	24.902	-0.161	-0.161	0.000	0.000	0.000	0.000
437	A	525	GLY	0	0.002	-0.002	27.755	0.179	0.179	0.000	0.000	0.000	0.000
438	A	526	ASN	0	-0.026	-0.011	29.929	0.462	0.462	0.000	0.000	0.000	0.000
439	A	527	TYR	0	0.043	0.022	29.115	-0.350	-0.350	0.000	0.000	0.000	0.000
440	A	528	ASN	0	-0.051	-0.029	24.632	-0.356	-0.356	0.000	0.000	0.000	0.000
441	A	529	PHE	0	0.042	0.015	25.487	-0.144	-0.144	0.000	0.000	0.000	0.000
442	A	530	THR	0	0.003	0.004	19.088	-0.254	-0.254	0.000	0.000	0.000	0.000
443	A	531	VAL	0	0.010	0.003	18.652	0.030	0.030	0.000	0.000	0.000	0.000
444	A	532	GLU	-1	-0.793	-0.882	14.804	-16.008	-16.008	0.000	0.000	0.000	0.000
445	A	533	LEU	0	0.011	0.011	12.820	0.458	0.458	0.000	0.000	0.000	0.000
446	A	534	HIS	0	0.003	-0.008	6.578	-0.445	-0.445	0.000	0.000	0.000	0.000
447	A	535	SER	0	0.056	0.006	8.721	1.450	1.450	0.000	0.000	0.000	0.000
448	A	536	ARG	1	0.875	0.947	4.821	25.205	25.205	0.000	0.000	0.000	0.000
453	A	541	TYR	0	-0.008	0.005	8.141	1.199	1.199	0.000	0.000	0.000	0.000
454	A	542	LEU	0	-0.029	-0.019	9.913	0.245	0.245	0.000	0.000	0.000	0.000
455	A	543	LEU	0	0.012	0.006	13.269	0.222	0.222	0.000	0.000	0.000	0.000
456	A	544	LEU	0	-0.003	-0.005	16.337	0.143	0.143	0.000	0.000	0.000	0.000
457	A	545	PRO	0	0.023	0.024	20.024	0.295	0.295	0.000	0.000	0.000	0.000
458	A	546	LYS	1	0.834	0.919	23.007	12.505	12.505	0.000	0.000	0.000	0.000
459	A	547	GLN	0	-0.007	-0.012	26.147	0.432	0.432	0.000	0.000	0.000	0.000
460	A	548	PHE	0	0.045	0.019	29.009	0.235	0.235	0.000	0.000	0.000	0.000
461	A	549	ASN	0	-0.034	-0.006	29.286	0.474	0.474	0.000	0.000	0.000	0.000
462	A	550	ALA	0	0.016	0.017	29.245	-0.291	-0.291	0.000	0.000	0.000	0.000
463	A	551	LYS	1	0.944	0.969	30.547	8.731	8.731	0.000	0.000	0.000	0.000
464	A	552	TYR	0	0.030	0.019	31.350	-0.183	-0.183	0.000	0.000	0.000	0.000
465	A	553	ASP	-1	-0.790	-0.884	33.676	-8.058	-8.058	0.000	0.000	0.000	0.000
466	A	554	LYS	1	0.820	0.892	31.115	7.728	7.728	0.000	0.000	0.000	0.000
467	A	555	LEU	0	-0.011	0.005	25.130	0.031	0.031	0.000	0.000	0.000	0.000
468	A	556	HIS	0	-0.004	-0.015	26.870	-0.370	-0.370	0.000	0.000	0.000	0.000
469	A	557	LEU	0	-0.017	-0.016	21.648	0.013	0.013	0.000	0.000	0.000	0.000
470	A	558	GLU	-1	-0.850	-0.927	24.170	-10.559	-10.559	0.000	0.000	0.000	0.000
471	A	568	CYS	-1	-0.835	-0.926	20.938	-12.290	-12.290	0.000	0.000	0.000	0.000
472	A	560	PHE	0	0.020	0.019	21.676	0.063	0.063	0.000	0.000	0.000	0.000
473	A	561	SER	0	0.000	0.005	18.253	-0.051	-0.051	0.000	0.000	0.000	0.000
474	A	562	TRP	0	0.012	-0.013	20.660	0.389	0.389	0.000	0.000	0.000	0.000
475	A	563	ASP	-1	-0.879	-0.951	23.153	-13.331	-13.331	0.000	0.000	0.000	0.000
476	A	564	LYS	1	0.890	0.949	19.053	14.228	14.228	0.000	0.000	0.000	0.000
477	A	565	SER	0	0.002	0.020	19.093	-0.850	-0.850	0.000	0.000	0.000	0.000
478	A	566	TRP	0	0.019	0.000	13.788	0.110	0.110	0.000	0.000	0.000	0.000
479	A	567	TRP	0	-0.024	-0.010	20.258	0.666	0.666	0.000	0.000	0.000	0.000

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