FMO DATABASE

FMODB ID: 74Q8K

Calculation Name: 1E3D-B-Xray549

Preferred Name:

Target Type:

Ligand Name: bis-(mu-2-oxo),[(mu-3--sulfido)-bis(mu-2--sulfido)-tris(cys-s)-tri-iron] (aqua)(glu-o)iron(ii) | iron/sulfur cluster | (mu-sulphido)-bis(mu-cys,s)-[tricarbonyliron-di-(cys,s)nickel(ii)](fe-ni) | fe3-s4 cluster | magnesium ion | hydrosulfuric acid

Ligand 3-letter code: FSX | SF4 | FNE | F3S | MG | H2S

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1E3D

Chain ID: B

ChEMBL ID:

UniProt ID: Q9L869

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	537
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-11478879.977609
FMO2-HF: Nuclear repulsion	11271093.738379
FMO2-HF: Total energy	-207786.23923
FMO2-MP2: Total energy	-208396.018168

3D Structure Molmil

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(B:6:THR)

Summations of interaction energy for fragment #1(B:6:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-81.241	-80.378	26.896	-13.903	-13.853	-0.113

Interaction energy analysis for fragmet #1(B:6:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.772 / q_NPA : 0.855

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	8	ARG	1	0.858	0.926	2.878	30.223	32.621	0.245	-1.123	-1.520	-0.009
184	B	189	TYR	0	-0.053	-0.060	2.384	-8.243	-4.567	2.747	-3.055	-3.368	-0.028
271	B	276	ASP	-1	-0.813	-0.865	1.640	-97.871	-104.956	21.600	-8.780	-5.735	-0.074
272	B	277	TRP	0	0.031	0.009	2.644	4.668	5.686	0.154	-0.269	-0.902	-0.001
275	B	280	ILE	0	0.015	0.021	2.393	-0.566	0.093	0.814	-0.416	-1.056	0.000
511	B	516	PRO	0	-0.038	-0.008	2.352	1.648	1.717	1.338	-0.253	-1.154	-0.001
512	B	517	VAL	0	0.031	0.001	5.348	0.705	0.798	-0.001	-0.001	-0.090	0.000
520	B	525	GLU	-1	-0.804	-0.918	4.555	-33.608	-33.573	-0.001	-0.006	-0.028	0.000
4	B	9	SER	0	-0.006	0.009	5.594	3.352	3.352	0.000	0.000	0.000	0.000
5	B	10	ASN	0	-0.009	-0.030	9.309	-1.854	-1.854	0.000	0.000	0.000	0.000
6	B	11	TYR	0	-0.043	-0.033	11.560	1.682	1.682	0.000	0.000	0.000	0.000
7	B	12	THR	0	0.026	0.001	13.147	-1.408	-1.408	0.000	0.000	0.000	0.000
8	B	13	GLY	0	0.012	0.025	15.929	0.857	0.857	0.000	0.000	0.000	0.000
9	B	14	PRO	0	0.063	0.040	16.153	-1.006	-1.006	0.000	0.000	0.000	0.000
10	B	15	ILE	0	-0.045	-0.015	12.095	-0.560	-0.560	0.000	0.000	0.000	0.000
11	B	16	VAL	0	-0.004	-0.001	16.258	0.240	0.240	0.000	0.000	0.000	0.000
12	B	17	VAL	0	-0.034	-0.022	14.736	-0.352	-0.352	0.000	0.000	0.000	0.000
13	B	18	ASP	-1	-0.831	-0.898	18.136	-11.570	-11.570	0.000	0.000	0.000	0.000
14	B	19	PRO	0	0.016	0.018	21.805	0.170	0.170	0.000	0.000	0.000	0.000
15	B	20	LEU	0	-0.027	-0.021	15.796	-0.559	-0.559	0.000	0.000	0.000	0.000
16	B	21	THR	0	0.004	0.001	19.645	0.171	0.171	0.000	0.000	0.000	0.000
17	B	22	ARG	1	0.820	0.875	14.886	16.379	16.379	0.000	0.000	0.000	0.000
18	B	23	ILE	0	-0.002	0.007	19.550	-0.649	-0.649	0.000	0.000	0.000	0.000
19	B	24	GLU	-1	-0.789	-0.902	21.937	-9.915	-9.915	0.000	0.000	0.000	0.000
20	B	25	GLY	0	0.016	0.019	25.074	-0.141	-0.141	0.000	0.000	0.000	0.000
21	B	26	HIS	0	0.000	-0.005	25.638	-0.455	-0.455	0.000	0.000	0.000	0.000
22	B	27	LEU	0	0.006	0.004	19.225	0.161	0.161	0.000	0.000	0.000	0.000
23	B	28	ARG	1	0.830	0.904	21.649	11.645	11.645	0.000	0.000	0.000	0.000
24	B	29	ILE	0	-0.027	-0.014	15.479	-0.048	-0.048	0.000	0.000	0.000	0.000
25	B	30	GLU	-1	-0.763	-0.858	18.545	-12.424	-12.424	0.000	0.000	0.000	0.000
26	B	31	VAL	0	-0.024	-0.025	12.992	-0.233	-0.233	0.000	0.000	0.000	0.000
27	B	32	GLU	-1	-0.816	-0.903	16.023	-14.440	-14.440	0.000	0.000	0.000	0.000
28	B	33	VAL	0	-0.038	-0.019	11.048	-1.274	-1.274	0.000	0.000	0.000	0.000
29	B	34	GLU	-1	-0.855	-0.940	13.049	-15.990	-15.990	0.000	0.000	0.000	0.000
30	B	35	GLY	0	0.023	0.016	12.056	-1.377	-1.377	0.000	0.000	0.000	0.000
31	B	36	GLY	0	-0.008	-0.002	9.100	-2.373	-2.373	0.000	0.000	0.000	0.000
32	B	37	VAL	0	-0.067	-0.045	7.240	-3.941	-3.941	0.000	0.000	0.000	0.000
33	B	38	ILE	0	0.024	0.010	9.157	2.287	2.287	0.000	0.000	0.000	0.000
34	B	39	LYS	1	0.855	0.940	11.208	20.692	20.692	0.000	0.000	0.000	0.000
35	B	40	GLU	-1	-0.851	-0.918	14.326	-12.951	-12.951	0.000	0.000	0.000	0.000
36	B	41	ALA	0	0.007	0.005	14.903	-0.607	-0.607	0.000	0.000	0.000	0.000
37	B	42	ARG	1	0.874	0.944	16.908	13.714	13.714	0.000	0.000	0.000	0.000
38	B	43	SER	0	-0.039	-0.042	19.807	-0.460	-0.460	0.000	0.000	0.000	0.000
39	B	44	CYS	0	-0.003	0.010	21.000	0.598	0.598	0.000	0.000	0.000	0.000
40	B	45	ALA	0	-0.002	0.004	23.938	-0.108	-0.108	0.000	0.000	0.000	0.000
41	B	46	THR	0	0.034	-0.008	25.711	0.373	0.373	0.000	0.000	0.000	0.000
42	B	47	LEU	0	-0.042	-0.015	28.389	0.295	0.295	0.000	0.000	0.000	0.000
43	B	48	PHE	0	0.048	0.022	31.013	-0.105	-0.105	0.000	0.000	0.000	0.000
44	B	49	ARG	1	0.749	0.867	33.384	8.791	8.791	0.000	0.000	0.000	0.000
45	B	50	GLY	0	0.049	0.030	36.508	0.220	0.220	0.000	0.000	0.000	0.000
46	B	51	ILE	0	-0.028	-0.040	36.192	0.241	0.241	0.000	0.000	0.000	0.000
47	B	52	GLU	-1	-0.768	-0.851	36.573	-8.006	-8.006	0.000	0.000	0.000	0.000
48	B	53	THR	0	0.012	0.001	40.355	0.158	0.158	0.000	0.000	0.000	0.000
49	B	54	ILE	0	-0.023	-0.001	40.849	0.195	0.195	0.000	0.000	0.000	0.000
50	B	55	LEU	0	-0.013	-0.003	41.086	0.163	0.163	0.000	0.000	0.000	0.000
51	B	56	LYS	1	0.856	0.932	44.072	6.839	6.839	0.000	0.000	0.000	0.000
52	B	57	GLY	0	0.015	0.007	47.500	0.057	0.057	0.000	0.000	0.000	0.000
53	B	58	ARG	1	0.830	0.917	47.006	6.500	6.500	0.000	0.000	0.000	0.000
54	B	59	ASP	-1	-0.713	-0.834	50.630	-5.827	-5.827	0.000	0.000	0.000	0.000
55	B	60	PRO	0	0.040	0.005	48.093	-0.137	-0.137	0.000	0.000	0.000	0.000
56	B	61	ARG	1	0.824	0.891	47.433	5.560	5.560	0.000	0.000	0.000	0.000
57	B	62	ASP	-1	-0.913	-0.955	47.801	-6.231	-6.231	0.000	0.000	0.000	0.000
58	B	63	ALA	0	0.001	0.005	43.718	-0.149	-0.149	0.000	0.000	0.000	0.000
59	B	64	GLN	0	0.026	0.004	41.766	-0.299	-0.299	0.000	0.000	0.000	0.000
60	B	65	HIS	0	-0.028	-0.007	41.535	-0.284	-0.284	0.000	0.000	0.000	0.000
61	B	66	PHE	0	0.025	0.011	42.131	-0.127	-0.127	0.000	0.000	0.000	0.000
62	B	67	THR	0	0.011	0.001	38.111	-0.210	-0.210	0.000	0.000	0.000	0.000
63	B	68	GLN	0	0.018	0.009	37.110	-0.417	-0.417	0.000	0.000	0.000	0.000
64	B	69	ARG	1	0.838	0.919	36.377	7.091	7.091	0.000	0.000	0.000	0.000
65	B	70	THR	0	0.014	0.004	32.621	-0.080	-0.080	0.000	0.000	0.000	0.000
66	B	71	CYS	0	-0.025	0.030	29.486	-0.337	-0.337	0.000	0.000	0.000	0.000
67	B	72	GLY	0	0.015	0.013	32.292	0.203	0.203	0.000	0.000	0.000	0.000
68	B	73	VAL	0	0.017	-0.001	26.363	0.077	0.077	0.000	0.000	0.000	0.000
69	B	74	CYS	0	0.008	-0.010	28.610	0.068	0.068	0.000	0.000	0.000	0.000
70	B	75	THR	0	0.032	0.029	30.430	0.326	0.326	0.000	0.000	0.000	0.000
71	B	76	TYR	0	0.027	0.009	34.023	-0.073	-0.073	0.000	0.000	0.000	0.000
72	B	77	THR	0	-0.049	-0.054	31.290	0.164	0.164	0.000	0.000	0.000	0.000
73	B	78	HIS	0	0.069	0.012	31.635	0.316	0.316	0.000	0.000	0.000	0.000
74	B	79	ALA	0	0.012	0.016	36.363	0.163	0.163	0.000	0.000	0.000	0.000
75	B	80	LEU	0	0.018	0.022	36.577	0.201	0.201	0.000	0.000	0.000	0.000
76	B	81	ALA	0	0.003	0.009	36.153	0.142	0.142	0.000	0.000	0.000	0.000
77	B	82	SER	0	0.043	-0.005	38.312	0.163	0.163	0.000	0.000	0.000	0.000
78	B	83	THR	0	-0.044	-0.018	41.290	0.215	0.215	0.000	0.000	0.000	0.000
79	B	84	ARG	1	0.786	0.862	36.547	8.084	8.084	0.000	0.000	0.000	0.000
80	B	85	CYS	0	-0.039	0.005	41.210	0.125	0.125	0.000	0.000	0.000	0.000
81	B	86	LEU	0	-0.004	0.000	43.084	0.131	0.131	0.000	0.000	0.000	0.000
82	B	87	GLU	-1	-0.740	-0.849	45.583	-6.557	-6.557	0.000	0.000	0.000	0.000
83	B	88	ASP	-1	-0.867	-0.907	44.269	-6.792	-6.792	0.000	0.000	0.000	0.000
84	B	89	ALA	0	-0.007	-0.005	46.430	0.112	0.112	0.000	0.000	0.000	0.000
85	B	90	ILE	0	-0.046	-0.028	48.833	0.139	0.139	0.000	0.000	0.000	0.000
86	B	91	ASN	0	-0.041	-0.010	49.894	0.068	0.068	0.000	0.000	0.000	0.000
87	B	92	LYS	1	0.945	0.987	50.949	5.623	5.623	0.000	0.000	0.000	0.000
88	B	93	PRO	0	0.008	0.003	50.814	-0.132	-0.132	0.000	0.000	0.000	0.000
89	B	94	ILE	0	0.015	0.029	46.855	0.053	0.053	0.000	0.000	0.000	0.000
90	B	95	PRO	0	0.010	0.014	49.868	-0.040	-0.040	0.000	0.000	0.000	0.000
91	B	96	ALA	0	0.048	0.023	48.348	-0.141	-0.141	0.000	0.000	0.000	0.000
92	B	97	ASN	0	0.011	-0.009	47.136	-0.258	-0.258	0.000	0.000	0.000	0.000
93	B	98	ALA	0	-0.005	0.022	46.703	-0.124	-0.124	0.000	0.000	0.000	0.000
94	B	99	THR	0	-0.029	-0.029	42.402	-0.097	-0.097	0.000	0.000	0.000	0.000
95	B	100	TYR	0	-0.018	-0.007	42.314	-0.152	-0.152	0.000	0.000	0.000	0.000
96	B	101	ILE	0	0.008	0.003	42.094	-0.212	-0.212	0.000	0.000	0.000	0.000
97	B	102	ARG	1	0.740	0.833	40.644	6.717	6.717	0.000	0.000	0.000	0.000
98	B	103	ASN	0	0.014	-0.006	38.065	-0.318	-0.318	0.000	0.000	0.000	0.000
99	B	104	LEU	0	0.007	0.008	37.158	-0.289	-0.289	0.000	0.000	0.000	0.000
100	B	105	VAL	0	0.001	-0.008	37.305	-0.227	-0.227	0.000	0.000	0.000	0.000
101	B	106	LEU	0	-0.012	0.003	33.068	-0.216	-0.216	0.000	0.000	0.000	0.000
102	B	107	GLY	0	0.062	0.011	33.030	-0.328	-0.328	0.000	0.000	0.000	0.000
103	B	108	ASN	0	-0.064	-0.060	32.415	-0.117	-0.117	0.000	0.000	0.000	0.000
104	B	109	GLN	0	0.032	0.007	29.975	0.065	0.065	0.000	0.000	0.000	0.000
105	B	110	PHE	0	-0.041	-0.017	27.137	-0.336	-0.336	0.000	0.000	0.000	0.000
106	B	111	MET	0	-0.055	-0.023	27.759	-0.402	-0.402	0.000	0.000	0.000	0.000
107	B	112	HIS	0	-0.069	-0.030	28.454	-0.247	-0.247	0.000	0.000	0.000	0.000
108	B	113	ASP	-1	-0.735	-0.834	26.364	-11.335	-11.335	0.000	0.000	0.000	0.000
109	B	114	HIS	0	0.020	0.000	23.354	-0.560	-0.560	0.000	0.000	0.000	0.000
110	B	115	LEU	0	-0.023	0.005	22.477	-0.617	-0.617	0.000	0.000	0.000	0.000
111	B	116	VAL	0	-0.003	-0.012	23.335	-0.387	-0.387	0.000	0.000	0.000	0.000
112	B	117	HIS	0	-0.028	-0.005	17.366	-0.280	-0.280	0.000	0.000	0.000	0.000
113	B	118	PHE	0	0.025	0.006	15.785	-0.693	-0.693	0.000	0.000	0.000	0.000
114	B	119	TYR	0	-0.040	-0.060	18.339	-0.538	-0.538	0.000	0.000	0.000	0.000
115	B	120	HIS	0	-0.038	-0.040	19.992	-0.296	-0.296	0.000	0.000	0.000	0.000
116	B	121	LEU	0	-0.038	0.012	19.593	0.124	0.124	0.000	0.000	0.000	0.000
117	B	122	HIS	0	-0.043	-0.019	12.263	-0.693	-0.693	0.000	0.000	0.000	0.000
118	B	123	ALA	0	0.072	0.035	14.549	-1.185	-1.185	0.000	0.000	0.000	0.000
119	B	124	LEU	0	0.019	0.007	14.520	-0.989	-0.989	0.000	0.000	0.000	0.000
120	B	125	ASP	-1	-0.768	-0.825	10.927	-19.974	-19.974	0.000	0.000	0.000	0.000
121	B	126	PHE	0	-0.015	-0.010	7.833	-2.613	-2.613	0.000	0.000	0.000	0.000
122	B	127	VAL	0	-0.015	0.012	11.190	-0.862	-0.862	0.000	0.000	0.000	0.000
123	B	128	ASP	-1	-0.785	-0.873	13.917	-18.256	-18.256	0.000	0.000	0.000	0.000
124	B	129	VAL	0	-0.008	-0.018	15.532	0.641	0.641	0.000	0.000	0.000	0.000
125	B	130	THR	0	-0.025	-0.041	18.149	0.929	0.929	0.000	0.000	0.000	0.000
126	B	131	SER	0	0.008	0.003	15.790	0.939	0.939	0.000	0.000	0.000	0.000
127	B	132	ALA	0	0.008	0.011	18.461	0.479	0.479	0.000	0.000	0.000	0.000
128	B	133	LEU	0	-0.052	-0.038	20.889	0.769	0.769	0.000	0.000	0.000	0.000
129	B	134	LEU	0	-0.045	-0.019	18.941	0.516	0.516	0.000	0.000	0.000	0.000
130	B	135	ALA	0	-0.025	0.004	21.580	-0.060	-0.060	0.000	0.000	0.000	0.000
131	B	136	ASP	-1	-0.819	-0.913	22.813	-10.920	-10.920	0.000	0.000	0.000	0.000
132	B	137	PRO	0	0.020	0.011	25.409	-0.244	-0.244	0.000	0.000	0.000	0.000
133	B	138	ALA	0	0.029	0.007	27.485	0.129	0.129	0.000	0.000	0.000	0.000
134	B	139	LYS	1	0.834	0.929	23.741	13.137	13.137	0.000	0.000	0.000	0.000
135	B	140	ALA	0	0.055	0.024	23.489	-0.240	-0.240	0.000	0.000	0.000	0.000
136	B	141	ALA	0	0.007	0.006	24.463	-0.079	-0.079	0.000	0.000	0.000	0.000
137	B	142	LYS	1	0.881	0.941	26.612	10.854	10.854	0.000	0.000	0.000	0.000
138	B	143	LEU	0	0.028	0.033	19.256	0.091	0.091	0.000	0.000	0.000	0.000
139	B	144	ALA	0	0.024	0.012	23.761	-0.126	-0.126	0.000	0.000	0.000	0.000
140	B	145	ASN	0	-0.009	-0.013	25.148	0.135	0.135	0.000	0.000	0.000	0.000
141	B	146	SER	0	-0.079	-0.039	23.902	0.174	0.174	0.000	0.000	0.000	0.000
142	B	147	ILE	0	-0.005	0.002	20.819	0.022	0.022	0.000	0.000	0.000	0.000
143	B	148	SER	0	0.007	-0.014	24.074	0.151	0.151	0.000	0.000	0.000	0.000
144	B	149	PRO	0	-0.007	0.013	27.172	0.165	0.165	0.000	0.000	0.000	0.000
145	B	150	ARG	1	0.852	0.909	29.810	10.205	10.205	0.000	0.000	0.000	0.000
146	B	151	LYS	1	0.776	0.874	29.761	10.077	10.077	0.000	0.000	0.000	0.000
147	B	152	ALA	0	0.012	0.010	29.352	0.120	0.120	0.000	0.000	0.000	0.000
148	B	153	THR	0	-0.031	-0.042	31.478	-0.102	-0.102	0.000	0.000	0.000	0.000
149	B	154	THR	0	0.022	-0.003	30.844	-0.421	-0.421	0.000	0.000	0.000	0.000
150	B	155	GLU	-1	-0.837	-0.906	31.638	-9.256	-9.256	0.000	0.000	0.000	0.000
151	B	156	GLU	-1	-0.867	-0.922	31.969	-9.467	-9.467	0.000	0.000	0.000	0.000
152	B	157	PHE	0	0.002	-0.001	24.703	-0.202	-0.202	0.000	0.000	0.000	0.000
153	B	158	ALA	0	0.027	0.014	28.795	-0.248	-0.248	0.000	0.000	0.000	0.000
154	B	159	ALA	0	-0.008	0.000	31.022	0.030	0.030	0.000	0.000	0.000	0.000
155	B	160	VAL	0	-0.044	-0.023	26.385	0.029	0.029	0.000	0.000	0.000	0.000
156	B	161	GLN	0	-0.005	-0.020	24.660	0.301	0.301	0.000	0.000	0.000	0.000
157	B	162	ALA	0	-0.009	0.007	28.201	-0.021	-0.021	0.000	0.000	0.000	0.000
158	B	163	LYS	1	0.953	0.974	31.044	9.122	9.122	0.000	0.000	0.000	0.000
159	B	164	LEU	0	0.020	0.021	23.163	0.114	0.114	0.000	0.000	0.000	0.000
160	B	165	LYS	1	0.995	0.995	27.616	9.980	9.980	0.000	0.000	0.000	0.000
161	B	166	THR	0	-0.055	-0.041	28.896	0.136	0.136	0.000	0.000	0.000	0.000
162	B	167	PHE	0	-0.034	-0.007	25.960	0.151	0.151	0.000	0.000	0.000	0.000
163	B	168	VAL	0	0.009	0.011	24.536	0.038	0.038	0.000	0.000	0.000	0.000
164	B	169	ALA	0	-0.024	-0.019	27.548	0.009	0.009	0.000	0.000	0.000	0.000
165	B	170	SER	0	-0.030	-0.018	30.619	0.269	0.269	0.000	0.000	0.000	0.000
166	B	171	GLY	0	0.017	0.017	29.244	0.223	0.223	0.000	0.000	0.000	0.000
167	B	172	GLN	0	-0.047	-0.029	29.249	-0.073	-0.073	0.000	0.000	0.000	0.000
168	B	173	LEU	0	0.028	0.010	23.818	0.001	0.001	0.000	0.000	0.000	0.000
169	B	174	GLY	0	0.032	0.024	25.653	-0.292	-0.292	0.000	0.000	0.000	0.000
170	B	175	PRO	0	-0.022	-0.009	24.034	-0.198	-0.198	0.000	0.000	0.000	0.000
171	B	176	PHE	0	-0.007	-0.007	21.040	-0.530	-0.530	0.000	0.000	0.000	0.000
172	B	177	THR	0	-0.010	-0.021	21.486	-0.396	-0.396	0.000	0.000	0.000	0.000
173	B	178	ASN	0	-0.035	-0.024	20.429	-0.092	-0.092	0.000	0.000	0.000	0.000
174	B	179	ALA	0	0.029	0.029	17.380	-0.585	-0.585	0.000	0.000	0.000	0.000
175	B	180	TYR	0	0.013	-0.012	12.307	0.151	0.151	0.000	0.000	0.000	0.000
176	B	181	PHE	0	0.052	0.027	13.230	-0.776	-0.776	0.000	0.000	0.000	0.000
177	B	182	LEU	0	-0.033	-0.007	14.192	0.118	0.118	0.000	0.000	0.000	0.000
178	B	183	GLY	0	-0.022	-0.017	16.553	-0.302	-0.302	0.000	0.000	0.000	0.000
179	B	184	GLY	0	0.016	0.029	14.282	-0.068	-0.068	0.000	0.000	0.000	0.000
180	B	185	HIS	0	-0.027	-0.020	7.301	-1.420	-1.420	0.000	0.000	0.000	0.000
181	B	186	GLU	-1	-0.867	-0.942	6.733	-37.700	-37.700	0.000	0.000	0.000	0.000
182	B	187	GLY	0	0.003	0.004	5.054	-4.932	-4.932	0.000	0.000	0.000	0.000
183	B	188	TYR	0	-0.063	-0.043	6.085	-0.887	-0.887	0.000	0.000	0.000	0.000
185	B	190	MET	0	-0.048	-0.001	8.665	1.303	1.303	0.000	0.000	0.000	0.000
186	B	191	ASP	-1	-0.774	-0.854	12.274	-18.420	-18.420	0.000	0.000	0.000	0.000
187	B	192	PRO	0	0.027	0.014	15.244	0.206	0.206	0.000	0.000	0.000	0.000
188	B	193	GLU	-1	-0.799	-0.917	18.403	-14.435	-14.435	0.000	0.000	0.000	0.000
189	B	194	ALA	0	0.052	0.022	16.006	0.679	0.679	0.000	0.000	0.000	0.000
190	B	195	ASN	0	0.000	0.001	14.381	-0.134	-0.134	0.000	0.000	0.000	0.000
191	B	196	LEU	0	-0.008	0.011	17.553	0.653	0.653	0.000	0.000	0.000	0.000
192	B	197	VAL	0	-0.034	-0.012	20.527	0.696	0.696	0.000	0.000	0.000	0.000
193	B	198	CYS	0	-0.021	-0.001	17.567	0.365	0.365	0.000	0.000	0.000	0.000
194	B	199	THR	0	-0.007	-0.023	19.797	0.471	0.471	0.000	0.000	0.000	0.000
195	B	200	ALA	0	-0.018	-0.015	21.641	0.587	0.587	0.000	0.000	0.000	0.000
196	B	201	HIS	1	0.833	0.895	22.464	13.407	13.407	0.000	0.000	0.000	0.000
197	B	202	TYR	0	0.067	0.035	20.741	0.401	0.401	0.000	0.000	0.000	0.000
198	B	203	LEU	0	-0.005	-0.008	23.400	0.476	0.476	0.000	0.000	0.000	0.000
199	B	204	GLN	0	-0.029	-0.012	26.804	0.292	0.292	0.000	0.000	0.000	0.000
200	B	205	ALA	0	0.030	0.019	25.120	0.418	0.418	0.000	0.000	0.000	0.000
201	B	206	LEU	0	-0.022	-0.001	26.366	0.282	0.282	0.000	0.000	0.000	0.000
202	B	207	ARG	1	0.933	0.966	28.623	9.174	9.174	0.000	0.000	0.000	0.000
203	B	208	ALA	0	0.014	0.012	29.531	0.249	0.249	0.000	0.000	0.000	0.000
204	B	209	GLN	0	0.026	0.016	28.639	0.302	0.302	0.000	0.000	0.000	0.000
205	B	210	VAL	0	0.003	0.006	30.739	0.171	0.171	0.000	0.000	0.000	0.000
206	B	211	GLU	-1	-0.811	-0.884	34.272	-7.695	-7.695	0.000	0.000	0.000	0.000
207	B	212	VAL	0	0.012	0.015	30.785	0.182	0.182	0.000	0.000	0.000	0.000
208	B	213	ALA	0	0.030	0.023	33.574	0.183	0.183	0.000	0.000	0.000	0.000
209	B	214	LYS	1	0.815	0.882	35.083	7.894	7.894	0.000	0.000	0.000	0.000
210	B	215	GLY	0	0.035	0.022	37.445	0.225	0.225	0.000	0.000	0.000	0.000
211	B	216	MET	0	-0.033	0.006	35.115	0.094	0.094	0.000	0.000	0.000	0.000
212	B	217	ALA	0	-0.037	-0.010	38.724	0.152	0.152	0.000	0.000	0.000	0.000
213	B	218	VAL	0	-0.094	-0.026	41.683	0.192	0.192	0.000	0.000	0.000	0.000
214	B	219	PHE	0	0.049	0.019	42.559	0.169	0.169	0.000	0.000	0.000	0.000
215	B	220	GLY	0	0.035	0.016	41.861	0.124	0.124	0.000	0.000	0.000	0.000
216	B	221	ALA	0	-0.004	-0.002	42.944	-0.041	-0.041	0.000	0.000	0.000	0.000
217	B	222	LYS	1	0.835	0.898	41.819	7.316	7.316	0.000	0.000	0.000	0.000
218	B	223	ASN	0	0.008	0.000	34.532	-0.135	-0.135	0.000	0.000	0.000	0.000
219	B	224	PRO	0	0.051	0.016	35.145	0.067	0.067	0.000	0.000	0.000	0.000
220	B	225	HIS	0	-0.049	-0.034	36.016	0.303	0.303	0.000	0.000	0.000	0.000
221	B	226	THR	0	0.025	0.052	38.493	0.200	0.200	0.000	0.000	0.000	0.000
222	B	227	GLN	0	-0.044	-0.038	40.967	-0.096	-0.096	0.000	0.000	0.000	0.000
223	B	228	PHE	0	0.030	0.021	40.979	0.131	0.131	0.000	0.000	0.000	0.000
224	B	229	THR	0	0.029	0.022	42.352	0.056	0.056	0.000	0.000	0.000	0.000
225	B	230	VAL	0	-0.003	0.005	45.541	0.058	0.058	0.000	0.000	0.000	0.000
226	B	231	ALA	0	0.003	0.003	47.756	-0.070	-0.070	0.000	0.000	0.000	0.000
227	B	232	GLY	0	0.048	0.025	48.653	0.132	0.132	0.000	0.000	0.000	0.000
228	B	233	GLY	0	0.001	-0.013	48.112	0.068	0.068	0.000	0.000	0.000	0.000
229	B	234	VAL	0	-0.047	-0.028	45.319	-0.173	-0.173	0.000	0.000	0.000	0.000
230	B	235	THR	0	0.037	0.011	48.355	0.082	0.082	0.000	0.000	0.000	0.000
231	B	236	CYS	0	-0.033	-0.002	47.486	0.070	0.070	0.000	0.000	0.000	0.000
232	B	237	TYR	0	0.093	0.028	49.780	-0.053	-0.053	0.000	0.000	0.000	0.000
233	B	238	GLU	-1	-0.901	-0.948	50.539	-5.850	-5.850	0.000	0.000	0.000	0.000
234	B	239	ALA	0	-0.025	-0.011	47.306	-0.036	-0.036	0.000	0.000	0.000	0.000
235	B	240	LEU	0	-0.010	0.015	49.036	-0.069	-0.069	0.000	0.000	0.000	0.000
236	B	241	THR	0	-0.011	-0.003	51.501	0.051	0.051	0.000	0.000	0.000	0.000
237	B	242	PRO	0	0.031	0.005	50.691	-0.141	-0.141	0.000	0.000	0.000	0.000
238	B	243	GLU	-1	-0.879	-0.941	50.057	-5.969	-5.969	0.000	0.000	0.000	0.000
239	B	244	ARG	1	0.902	0.949	47.077	6.276	6.276	0.000	0.000	0.000	0.000
240	B	245	ILE	0	0.046	0.029	46.067	-0.217	-0.217	0.000	0.000	0.000	0.000
241	B	246	LYS	1	0.893	0.961	45.300	6.247	6.247	0.000	0.000	0.000	0.000
242	B	247	GLN	0	0.018	0.009	44.001	-0.092	-0.092	0.000	0.000	0.000	0.000
243	B	248	PHE	0	-0.016	-0.008	38.547	-0.196	-0.196	0.000	0.000	0.000	0.000
244	B	249	ARG	1	0.868	0.915	40.637	6.735	6.735	0.000	0.000	0.000	0.000
245	B	250	GLU	-1	-0.888	-0.962	40.661	-7.027	-7.027	0.000	0.000	0.000	0.000
246	B	251	LEU	0	-0.066	-0.034	38.475	-0.189	-0.189	0.000	0.000	0.000	0.000
247	B	252	TYR	0	-0.027	-0.023	34.984	-0.213	-0.213	0.000	0.000	0.000	0.000
248	B	253	VAL	0	0.031	0.017	35.590	-0.292	-0.292	0.000	0.000	0.000	0.000
249	B	254	LYS	1	0.870	0.929	35.400	7.812	7.812	0.000	0.000	0.000	0.000
250	B	255	ALA	0	-0.016	-0.008	32.691	-0.279	-0.279	0.000	0.000	0.000	0.000
251	B	256	ARG	1	0.835	0.890	31.102	8.558	8.558	0.000	0.000	0.000	0.000
252	B	257	ALA	0	0.016	0.016	30.702	-0.339	-0.339	0.000	0.000	0.000	0.000
253	B	258	PHE	0	-0.018	-0.019	25.915	-0.225	-0.225	0.000	0.000	0.000	0.000
254	B	259	ILE	0	-0.004	-0.005	26.091	-0.517	-0.517	0.000	0.000	0.000	0.000
255	B	260	GLU	-1	-0.820	-0.907	25.980	-10.272	-10.272	0.000	0.000	0.000	0.000
256	B	261	GLU	-1	-0.837	-0.893	27.080	-9.946	-9.946	0.000	0.000	0.000	0.000
257	B	262	VAL	0	-0.049	-0.002	24.547	-0.115	-0.115	0.000	0.000	0.000	0.000
258	B	263	TYR	0	0.016	0.016	19.491	-0.326	-0.326	0.000	0.000	0.000	0.000
259	B	264	ILE	0	-0.001	0.002	21.139	-0.773	-0.773	0.000	0.000	0.000	0.000
260	B	265	PRO	0	0.007	-0.002	20.722	-0.740	-0.740	0.000	0.000	0.000	0.000
261	B	266	ASP	-1	-0.709	-0.812	19.046	-14.897	-14.897	0.000	0.000	0.000	0.000
262	B	267	LEU	0	-0.063	-0.015	15.783	-1.146	-1.146	0.000	0.000	0.000	0.000
263	B	268	LEU	0	-0.022	-0.016	15.688	-1.177	-1.177	0.000	0.000	0.000	0.000
264	B	269	LEU	0	0.009	0.019	15.641	-0.976	-0.976	0.000	0.000	0.000	0.000
265	B	270	VAL	0	0.037	0.012	11.925	-1.475	-1.475	0.000	0.000	0.000	0.000
266	B	271	ALA	0	-0.021	-0.018	11.435	-2.332	-2.332	0.000	0.000	0.000	0.000
267	B	272	SER	0	-0.104	-0.058	11.076	-1.539	-1.539	0.000	0.000	0.000	0.000
268	B	273	TYR	0	0.018	-0.028	9.714	-1.136	-1.136	0.000	0.000	0.000	0.000
269	B	274	TYR	0	-0.057	-0.033	5.723	-4.782	-4.782	0.000	0.000	0.000	0.000
270	B	275	LYS	1	0.954	0.963	7.117	23.501	23.501	0.000	0.000	0.000	0.000
273	B	278	GLY	0	0.009	0.006	5.727	3.897	3.897	0.000	0.000	0.000	0.000
274	B	279	LYS	1	0.898	0.935	5.881	35.415	35.415	0.000	0.000	0.000	0.000
276	B	281	GLY	0	0.069	0.046	6.940	1.390	1.390	0.000	0.000	0.000	0.000
277	B	282	GLY	0	0.002	-0.002	10.028	1.372	1.372	0.000	0.000	0.000	0.000
278	B	283	THR	0	-0.059	-0.050	12.616	0.265	0.265	0.000	0.000	0.000	0.000
279	B	284	ASN	0	0.013	-0.009	16.356	-0.815	-0.815	0.000	0.000	0.000	0.000
280	B	285	ASN	0	0.034	0.030	19.538	0.202	0.202	0.000	0.000	0.000	0.000
281	B	286	PHE	0	-0.021	-0.001	18.010	-0.263	-0.263	0.000	0.000	0.000	0.000
282	B	287	MET	0	0.022	0.029	23.696	0.495	0.495	0.000	0.000	0.000	0.000
283	B	288	ALA	0	-0.009	0.012	26.416	-0.282	-0.282	0.000	0.000	0.000	0.000
284	B	289	PHE	0	-0.001	-0.015	28.640	0.252	0.252	0.000	0.000	0.000	0.000
285	B	290	GLY	0	0.044	0.037	31.314	0.313	0.313	0.000	0.000	0.000	0.000
286	B	291	GLU	-1	-0.812	-0.885	32.563	-8.404	-8.404	0.000	0.000	0.000	0.000
287	B	292	PHE	0	-0.014	-0.026	31.961	-0.041	-0.041	0.000	0.000	0.000	0.000
288	B	293	PRO	0	-0.014	0.015	37.076	-0.019	-0.019	0.000	0.000	0.000	0.000
289	B	294	ALA	0	0.072	0.032	40.119	0.043	0.043	0.000	0.000	0.000	0.000
290	B	295	PRO	0	0.043	0.008	43.032	0.049	0.049	0.000	0.000	0.000	0.000
291	B	296	GLY	0	-0.012	0.003	46.282	0.060	0.060	0.000	0.000	0.000	0.000
292	B	297	GLY	0	0.005	0.000	44.172	0.065	0.065	0.000	0.000	0.000	0.000
293	B	298	GLU	-1	-0.831	-0.910	42.138	-7.433	-7.433	0.000	0.000	0.000	0.000
294	B	299	ARG	1	0.842	0.923	42.549	6.691	6.691	0.000	0.000	0.000	0.000
295	B	300	ASP	-1	-0.842	-0.913	42.005	-7.349	-7.349	0.000	0.000	0.000	0.000
296	B	301	LEU	0	-0.008	-0.004	36.299	-0.102	-0.102	0.000	0.000	0.000	0.000
297	B	302	ASN	0	-0.048	-0.051	37.538	-0.432	-0.432	0.000	0.000	0.000	0.000
298	B	303	SER	0	-0.018	-0.004	39.334	-0.053	-0.053	0.000	0.000	0.000	0.000
299	B	304	ARG	1	0.774	0.895	35.313	8.264	8.264	0.000	0.000	0.000	0.000
300	B	305	TRP	0	0.021	0.011	31.433	-0.229	-0.229	0.000	0.000	0.000	0.000
301	B	306	TYR	0	-0.041	-0.018	29.716	-0.282	-0.282	0.000	0.000	0.000	0.000
302	B	307	LYS	1	0.969	0.999	33.178	8.615	8.615	0.000	0.000	0.000	0.000
303	B	308	PRO	0	0.029	0.025	31.903	-0.358	-0.358	0.000	0.000	0.000	0.000
304	B	309	GLY	0	0.003	-0.007	30.988	0.100	0.100	0.000	0.000	0.000	0.000
305	B	310	VAL	0	-0.001	0.002	28.089	-0.256	-0.256	0.000	0.000	0.000	0.000
306	B	311	ILE	0	-0.029	0.002	24.093	0.120	0.120	0.000	0.000	0.000	0.000
307	B	312	TYR	0	0.083	0.034	25.093	-0.293	-0.293	0.000	0.000	0.000	0.000
308	B	313	ASP	-1	-0.841	-0.921	22.640	-11.584	-11.584	0.000	0.000	0.000	0.000
309	B	314	ARG	1	0.894	0.944	14.234	17.450	17.450	0.000	0.000	0.000	0.000
310	B	315	LYS	1	0.854	0.935	21.887	10.836	10.836	0.000	0.000	0.000	0.000
311	B	316	VAL	0	0.021	-0.006	22.214	0.435	0.435	0.000	0.000	0.000	0.000
312	B	317	GLY	0	-0.044	-0.021	25.351	0.318	0.318	0.000	0.000	0.000	0.000
313	B	318	SER	0	-0.029	-0.016	28.409	0.411	0.411	0.000	0.000	0.000	0.000
314	B	319	VAL	0	-0.024	0.010	28.380	0.021	0.021	0.000	0.000	0.000	0.000
315	B	320	GLN	0	-0.033	-0.016	30.476	0.519	0.519	0.000	0.000	0.000	0.000
316	B	321	PRO	0	0.022	-0.007	32.571	-0.137	-0.137	0.000	0.000	0.000	0.000
317	B	322	PHE	0	-0.010	0.004	32.828	-0.147	-0.147	0.000	0.000	0.000	0.000
318	B	323	ASP	-1	-0.759	-0.840	34.492	-7.510	-7.510	0.000	0.000	0.000	0.000
319	B	324	PRO	0	0.006	-0.009	36.184	-0.122	-0.122	0.000	0.000	0.000	0.000
320	B	325	SER	0	-0.068	-0.061	37.404	-0.021	-0.021	0.000	0.000	0.000	0.000
321	B	326	LYS	1	0.858	0.920	34.642	7.864	7.864	0.000	0.000	0.000	0.000
322	B	327	ILE	0	-0.032	-0.004	32.516	-0.297	-0.297	0.000	0.000	0.000	0.000
323	B	328	GLU	-1	-0.887	-0.946	33.180	-7.970	-7.970	0.000	0.000	0.000	0.000
324	B	329	GLU	-1	-0.893	-0.964	32.133	-9.192	-9.192	0.000	0.000	0.000	0.000
325	B	330	HIS	0	0.022	0.006	30.479	0.110	0.110	0.000	0.000	0.000	0.000
326	B	331	VAL	0	0.060	0.023	31.548	-0.225	-0.225	0.000	0.000	0.000	0.000
327	B	332	ARG	1	0.741	0.843	31.141	9.084	9.084	0.000	0.000	0.000	0.000
328	B	333	HIS	1	0.837	0.908	27.603	10.297	10.297	0.000	0.000	0.000	0.000
329	B	334	SER	0	0.021	0.001	28.679	-0.265	-0.265	0.000	0.000	0.000	0.000
330	B	335	TRP	0	-0.044	-0.029	28.281	0.137	0.137	0.000	0.000	0.000	0.000
331	B	336	TYR	0	-0.023	-0.026	32.251	0.241	0.241	0.000	0.000	0.000	0.000
332	B	337	GLU	-1	-0.877	-0.926	36.053	-7.163	-7.163	0.000	0.000	0.000	0.000
333	B	338	GLY	0	0.027	0.018	38.490	-0.039	-0.039	0.000	0.000	0.000	0.000
334	B	339	LYS	1	0.892	0.920	36.963	7.415	7.415	0.000	0.000	0.000	0.000
335	B	340	ALA	0	0.012	0.015	35.058	-0.008	-0.008	0.000	0.000	0.000	0.000
336	B	341	ARG	1	0.843	0.924	36.365	7.450	7.450	0.000	0.000	0.000	0.000
337	B	342	ALA	0	0.080	0.048	36.870	-0.221	-0.221	0.000	0.000	0.000	0.000
338	B	343	PRO	0	0.006	-0.004	35.944	0.171	0.171	0.000	0.000	0.000	0.000
339	B	344	PHE	0	-0.021	-0.014	38.645	0.051	0.051	0.000	0.000	0.000	0.000
340	B	345	GLU	-1	-0.866	-0.926	41.887	-6.489	-6.489	0.000	0.000	0.000	0.000
341	B	346	GLY	0	-0.025	-0.008	39.457	-0.041	-0.041	0.000	0.000	0.000	0.000
342	B	347	GLU	-1	-0.838	-0.912	39.088	-6.964	-6.964	0.000	0.000	0.000	0.000
343	B	348	THR	0	-0.041	-0.058	36.517	-0.184	-0.184	0.000	0.000	0.000	0.000
344	B	349	ASN	0	0.012	0.004	38.906	0.027	0.027	0.000	0.000	0.000	0.000
345	B	350	PRO	0	-0.046	-0.032	37.549	-0.158	-0.158	0.000	0.000	0.000	0.000
346	B	351	HIS	0	0.001	0.006	36.209	0.276	0.276	0.000	0.000	0.000	0.000
347	B	352	PHE	0	-0.034	-0.017	31.796	-0.234	-0.234	0.000	0.000	0.000	0.000
348	B	353	THR	0	-0.024	-0.036	32.241	0.179	0.179	0.000	0.000	0.000	0.000
349	B	354	PHE	0	-0.015	-0.007	30.540	0.232	0.232	0.000	0.000	0.000	0.000
350	B	355	MET	0	0.009	0.004	27.855	-0.384	-0.384	0.000	0.000	0.000	0.000
351	B	356	GLY	0	0.010	0.004	26.365	0.041	0.041	0.000	0.000	0.000	0.000
352	B	357	ASP	-1	-0.765	-0.824	27.440	-9.571	-9.571	0.000	0.000	0.000	0.000
353	B	358	THR	0	-0.059	-0.051	25.002	-0.384	-0.384	0.000	0.000	0.000	0.000
354	B	359	ASP	-1	-0.841	-0.868	27.114	-9.320	-9.320	0.000	0.000	0.000	0.000
355	B	360	LYS	1	0.820	0.912	29.789	8.621	8.621	0.000	0.000	0.000	0.000
356	B	361	TYR	0	-0.030	-0.049	22.778	0.099	0.099	0.000	0.000	0.000	0.000
357	B	362	SER	0	0.046	-0.002	25.005	-0.277	-0.277	0.000	0.000	0.000	0.000
358	B	363	TRP	0	-0.004	0.019	27.636	0.356	0.356	0.000	0.000	0.000	0.000
359	B	364	ASN	0	0.007	0.045	24.566	0.555	0.555	0.000	0.000	0.000	0.000
360	B	365	LYS	1	0.937	0.994	28.480	8.309	8.309	0.000	0.000	0.000	0.000
361	B	366	ALA	0	0.021	0.005	27.274	-0.379	-0.379	0.000	0.000	0.000	0.000
362	B	367	PRO	0	-0.020	-0.004	26.914	0.240	0.240	0.000	0.000	0.000	0.000
363	B	368	ARG	1	0.744	0.851	24.683	10.612	10.612	0.000	0.000	0.000	0.000
364	B	369	TYR	0	0.054	0.027	29.096	0.345	0.345	0.000	0.000	0.000	0.000
365	B	370	ASP	-1	-0.917	-0.966	30.362	-8.907	-8.907	0.000	0.000	0.000	0.000
366	B	371	GLY	0	-0.005	0.009	31.684	0.014	0.014	0.000	0.000	0.000	0.000
367	B	372	HIS	0	-0.067	-0.029	26.852	-0.341	-0.341	0.000	0.000	0.000	0.000
368	B	373	ALA	0	0.029	0.014	23.153	0.114	0.114	0.000	0.000	0.000	0.000
369	B	374	VAL	0	-0.040	-0.038	23.229	-0.200	-0.200	0.000	0.000	0.000	0.000
370	B	375	GLU	-1	-0.749	-0.837	17.574	-15.847	-15.847	0.000	0.000	0.000	0.000
371	B	376	THR	0	-0.030	-0.026	21.645	0.489	0.489	0.000	0.000	0.000	0.000
372	B	377	GLY	0	0.068	0.038	21.915	-0.443	-0.443	0.000	0.000	0.000	0.000
373	B	378	PRO	0	-0.007	0.005	20.818	0.157	0.157	0.000	0.000	0.000	0.000
374	B	379	LEU	0	0.005	0.004	16.388	0.293	0.293	0.000	0.000	0.000	0.000
375	B	380	ALA	0	0.001	0.015	20.447	0.227	0.227	0.000	0.000	0.000	0.000
376	B	381	GLN	0	0.039	0.006	23.096	0.510	0.510	0.000	0.000	0.000	0.000
377	B	382	MET	0	-0.048	-0.007	22.691	0.459	0.459	0.000	0.000	0.000	0.000
378	B	383	LEU	0	0.029	0.014	19.584	0.203	0.203	0.000	0.000	0.000	0.000
379	B	384	VAL	0	-0.012	0.001	23.918	0.303	0.303	0.000	0.000	0.000	0.000
380	B	385	ALA	0	-0.009	-0.007	27.373	0.388	0.388	0.000	0.000	0.000	0.000
381	B	386	TYR	0	-0.080	-0.073	24.255	0.422	0.422	0.000	0.000	0.000	0.000
382	B	387	GLY	0	0.018	0.006	26.969	0.194	0.194	0.000	0.000	0.000	0.000
383	B	388	HIS	0	-0.105	-0.055	28.777	0.427	0.427	0.000	0.000	0.000	0.000
384	B	389	ASN	0	-0.048	-0.022	30.489	0.056	0.056	0.000	0.000	0.000	0.000
385	B	390	HIS	0	0.022	0.022	29.823	0.013	0.013	0.000	0.000	0.000	0.000
386	B	391	LYS	1	0.981	0.981	30.621	8.247	8.247	0.000	0.000	0.000	0.000
387	B	392	THR	0	0.019	0.005	30.335	-0.003	-0.003	0.000	0.000	0.000	0.000
388	B	393	ILE	0	0.052	0.036	25.372	-0.349	-0.349	0.000	0.000	0.000	0.000
389	B	394	LYS	1	0.900	0.974	25.624	10.112	10.112	0.000	0.000	0.000	0.000
390	B	395	PRO	0	0.022	0.011	25.556	-0.418	-0.418	0.000	0.000	0.000	0.000
391	B	396	THR	0	-0.030	-0.032	23.619	-0.259	-0.259	0.000	0.000	0.000	0.000
392	B	397	ILE	0	0.006	-0.002	20.404	-0.572	-0.572	0.000	0.000	0.000	0.000
393	B	398	ASP	-1	-0.824	-0.882	20.936	-12.752	-12.752	0.000	0.000	0.000	0.000
394	B	399	ALA	0	-0.016	-0.009	22.104	-0.406	-0.406	0.000	0.000	0.000	0.000
395	B	400	VAL	0	-0.040	-0.019	17.510	-0.377	-0.377	0.000	0.000	0.000	0.000
396	B	401	LEU	0	-0.011	-0.001	16.282	-0.873	-0.873	0.000	0.000	0.000	0.000
397	B	402	GLY	0	0.024	0.011	17.737	-0.638	-0.638	0.000	0.000	0.000	0.000
398	B	403	LYS	1	0.902	0.947	19.355	12.860	12.860	0.000	0.000	0.000	0.000
399	B	404	LEU	0	-0.010	-0.002	13.603	-0.484	-0.484	0.000	0.000	0.000	0.000
400	B	405	ASN	0	-0.069	-0.023	14.293	-1.572	-1.572	0.000	0.000	0.000	0.000
401	B	406	LEU	0	-0.025	-0.007	10.785	-1.674	-1.674	0.000	0.000	0.000	0.000
402	B	407	GLY	0	0.081	0.049	14.605	1.259	1.259	0.000	0.000	0.000	0.000
403	B	408	PRO	0	0.016	-0.006	15.425	-0.693	-0.693	0.000	0.000	0.000	0.000
404	B	409	GLU	-1	-0.878	-0.953	13.389	-18.757	-18.757	0.000	0.000	0.000	0.000
405	B	410	ALA	0	0.005	0.005	11.552	-0.755	-0.755	0.000	0.000	0.000	0.000
406	B	411	LEU	0	-0.017	0.001	12.583	-0.654	-0.654	0.000	0.000	0.000	0.000
407	B	412	PHE	0	-0.037	-0.013	14.776	0.365	0.365	0.000	0.000	0.000	0.000
408	B	413	SER	0	-0.023	-0.011	9.818	-1.021	-1.021	0.000	0.000	0.000	0.000
409	B	414	THR	0	0.027	0.007	8.678	2.056	2.056	0.000	0.000	0.000	0.000
410	B	415	LEU	0	-0.011	0.023	8.969	1.387	1.387	0.000	0.000	0.000	0.000
411	B	416	GLY	0	0.031	0.016	11.152	1.530	1.530	0.000	0.000	0.000	0.000
412	B	417	ARG	1	0.771	0.860	12.748	19.489	19.489	0.000	0.000	0.000	0.000
413	B	418	THR	0	-0.032	-0.027	13.182	1.409	1.409	0.000	0.000	0.000	0.000
414	B	419	ALA	0	-0.005	-0.010	15.272	0.879	0.879	0.000	0.000	0.000	0.000
415	B	420	ALA	0	0.006	0.003	16.942	0.985	0.985	0.000	0.000	0.000	0.000
416	B	421	ARG	1	0.878	0.957	17.538	15.550	15.550	0.000	0.000	0.000	0.000
417	B	422	GLY	0	0.052	0.041	19.888	0.696	0.696	0.000	0.000	0.000	0.000
418	B	423	ILE	0	-0.019	-0.017	20.082	0.693	0.693	0.000	0.000	0.000	0.000
419	B	424	GLN	0	0.080	0.023	23.196	0.221	0.221	0.000	0.000	0.000	0.000
420	B	425	THR	0	-0.025	-0.040	23.907	0.535	0.535	0.000	0.000	0.000	0.000
421	B	426	LEU	0	-0.012	0.001	25.305	0.414	0.414	0.000	0.000	0.000	0.000
422	B	427	VAL	0	-0.021	-0.016	27.008	0.459	0.459	0.000	0.000	0.000	0.000
423	B	428	ILE	0	-0.008	0.013	28.948	0.417	0.417	0.000	0.000	0.000	0.000
424	B	429	ALA	0	0.030	0.012	30.297	0.347	0.347	0.000	0.000	0.000	0.000
425	B	430	GLN	0	-0.059	-0.028	30.560	0.338	0.338	0.000	0.000	0.000	0.000
426	B	431	GLN	0	0.055	0.034	33.379	0.215	0.215	0.000	0.000	0.000	0.000
427	B	432	MET	0	-0.052	-0.023	34.920	0.180	0.180	0.000	0.000	0.000	0.000
428	B	433	GLU	-1	-0.904	-0.923	37.110	-7.803	-7.803	0.000	0.000	0.000	0.000
429	B	434	ASN	0	-0.059	-0.030	37.829	0.339	0.339	0.000	0.000	0.000	0.000
430	B	435	TRP	0	0.020	0.008	34.484	0.130	0.130	0.000	0.000	0.000	0.000
431	B	436	LEU	0	-0.007	0.007	41.175	0.179	0.179	0.000	0.000	0.000	0.000
432	B	437	ASN	0	0.059	0.032	42.929	0.249	0.249	0.000	0.000	0.000	0.000
433	B	438	GLU	-1	-0.909	-0.961	42.354	-7.189	-7.189	0.000	0.000	0.000	0.000
434	B	439	TYR	0	-0.035	-0.039	45.114	0.171	0.171	0.000	0.000	0.000	0.000
435	B	440	GLU	-1	-0.883	-0.937	46.880	-6.427	-6.427	0.000	0.000	0.000	0.000
436	B	441	ASN	0	-0.009	-0.010	48.857	0.228	0.228	0.000	0.000	0.000	0.000
437	B	442	ASN	0	-0.082	-0.047	49.573	0.171	0.171	0.000	0.000	0.000	0.000
438	B	443	ILE	0	0.034	0.024	50.199	0.150	0.150	0.000	0.000	0.000	0.000
439	B	444	VAL	0	-0.038	0.005	52.806	0.146	0.146	0.000	0.000	0.000	0.000
440	B	445	LYS	1	0.893	0.931	55.565	5.467	5.467	0.000	0.000	0.000	0.000
441	B	446	ASP	-1	-0.815	-0.905	52.947	-5.782	-5.782	0.000	0.000	0.000	0.000
442	B	447	LYS	1	0.858	0.913	54.291	5.467	5.467	0.000	0.000	0.000	0.000
443	B	448	GLN	0	-0.002	0.014	54.156	0.063	0.063	0.000	0.000	0.000	0.000
444	B	449	ILE	0	-0.014	-0.010	50.487	-0.116	-0.116	0.000	0.000	0.000	0.000
445	B	450	VAL	0	-0.038	-0.029	50.566	-0.151	-0.151	0.000	0.000	0.000	0.000
446	B	451	GLU	-1	-0.860	-0.916	52.797	-5.417	-5.417	0.000	0.000	0.000	0.000
447	B	452	ASP	-1	-0.931	-0.961	54.244	-5.489	-5.489	0.000	0.000	0.000	0.000
448	B	453	TYR	0	-0.077	-0.073	52.249	0.121	0.121	0.000	0.000	0.000	0.000
449	B	454	ALA	0	-0.024	-0.010	54.877	-0.046	-0.046	0.000	0.000	0.000	0.000
450	B	455	VAL	0	-0.018	-0.012	52.307	-0.063	-0.063	0.000	0.000	0.000	0.000
451	B	456	PRO	0	-0.018	0.004	52.747	0.115	0.115	0.000	0.000	0.000	0.000
452	B	457	THR	0	0.007	-0.016	54.698	-0.048	-0.048	0.000	0.000	0.000	0.000
453	B	458	SER	0	-0.023	-0.032	54.315	-0.024	-0.024	0.000	0.000	0.000	0.000
454	B	459	ALA	0	-0.014	-0.009	50.979	0.033	0.033	0.000	0.000	0.000	0.000
455	B	460	ARG	1	0.882	0.953	45.309	6.499	6.499	0.000	0.000	0.000	0.000
456	B	461	GLY	0	0.015	0.018	45.348	0.076	0.076	0.000	0.000	0.000	0.000
457	B	462	VAL	0	-0.027	-0.037	38.966	-0.101	-0.101	0.000	0.000	0.000	0.000
458	B	463	GLY	0	0.000	0.012	39.869	0.080	0.080	0.000	0.000	0.000	0.000
459	B	464	PHE	0	-0.001	-0.006	35.092	-0.216	-0.216	0.000	0.000	0.000	0.000
460	B	465	ALA	0	-0.002	-0.014	33.879	0.182	0.182	0.000	0.000	0.000	0.000
461	B	466	ASP	-1	-0.840	-0.900	28.115	-10.683	-10.683	0.000	0.000	0.000	0.000
462	B	467	VAL	0	0.023	-0.008	28.615	0.067	0.067	0.000	0.000	0.000	0.000
463	B	468	SER	0	-0.040	-0.056	25.980	-0.201	-0.201	0.000	0.000	0.000	0.000
464	B	469	ARG	1	0.766	0.834	23.066	11.475	11.475	0.000	0.000	0.000	0.000
465	B	470	GLY	0	0.022	0.014	24.197	-0.313	-0.313	0.000	0.000	0.000	0.000
466	B	471	GLY	0	0.032	0.009	26.178	0.319	0.319	0.000	0.000	0.000	0.000
467	B	472	LEU	0	-0.070	-0.034	29.333	-0.082	-0.082	0.000	0.000	0.000	0.000
468	B	473	SER	0	-0.015	-0.008	31.778	0.210	0.210	0.000	0.000	0.000	0.000
469	B	474	HIS	0	-0.006	0.008	34.944	0.122	0.122	0.000	0.000	0.000	0.000
470	B	475	TRP	0	0.023	-0.003	35.583	0.178	0.178	0.000	0.000	0.000	0.000
471	B	476	MET	0	-0.004	0.004	40.557	0.021	0.021	0.000	0.000	0.000	0.000
472	B	477	THR	0	0.039	0.008	44.156	0.008	0.008	0.000	0.000	0.000	0.000
473	B	478	ILE	0	-0.056	-0.028	47.434	-0.041	-0.041	0.000	0.000	0.000	0.000
474	B	479	GLU	-1	-0.752	-0.859	50.505	-5.702	-5.702	0.000	0.000	0.000	0.000
475	B	480	ASP	-1	-0.926	-0.955	53.713	-5.336	-5.336	0.000	0.000	0.000	0.000
476	B	481	GLY	0	-0.068	-0.036	54.944	0.046	0.046	0.000	0.000	0.000	0.000
477	B	482	LYS	1	0.878	0.938	52.382	5.403	5.403	0.000	0.000	0.000	0.000
478	B	483	ILE	0	-0.033	-0.017	45.700	-0.050	-0.050	0.000	0.000	0.000	0.000
479	B	484	ASP	-1	-0.892	-0.924	48.859	-6.130	-6.130	0.000	0.000	0.000	0.000
480	B	485	ASN	0	-0.009	-0.018	42.856	-0.105	-0.105	0.000	0.000	0.000	0.000
481	B	486	PHE	0	0.032	0.000	39.409	0.013	0.013	0.000	0.000	0.000	0.000
482	B	487	GLN	0	-0.047	-0.014	37.759	-0.206	-0.206	0.000	0.000	0.000	0.000
483	B	488	LEU	0	-0.028	-0.024	34.612	0.025	0.025	0.000	0.000	0.000	0.000
484	B	489	VAL	0	0.020	0.024	30.801	-0.172	-0.172	0.000	0.000	0.000	0.000
485	B	490	VAL	0	0.009	-0.002	28.931	0.006	0.006	0.000	0.000	0.000	0.000
486	B	491	PRO	0	0.012	0.015	26.085	-0.218	-0.218	0.000	0.000	0.000	0.000
487	B	492	THR	0	0.011	-0.009	22.637	-0.238	-0.238	0.000	0.000	0.000	0.000
488	B	493	THR	0	-0.011	-0.015	24.012	-0.348	-0.348	0.000	0.000	0.000	0.000
489	B	494	TRP	0	0.020	0.015	24.877	-0.137	-0.137	0.000	0.000	0.000	0.000
490	B	495	ASN	0	-0.004	-0.015	19.835	-0.228	-0.228	0.000	0.000	0.000	0.000
491	B	496	LEU	0	0.005	-0.003	18.553	-0.545	-0.545	0.000	0.000	0.000	0.000
492	B	497	GLY	0	0.064	0.071	21.645	0.273	0.273	0.000	0.000	0.000	0.000
493	B	498	PRO	0	-0.037	0.000	22.754	-0.558	-0.558	0.000	0.000	0.000	0.000
494	B	499	ARG	1	0.811	0.902	19.738	13.114	13.114	0.000	0.000	0.000	0.000
495	B	500	ASP	-1	-0.762	-0.866	25.482	-10.279	-10.279	0.000	0.000	0.000	0.000
496	B	501	ASP	-1	-0.951	-1.009	28.649	-8.918	-8.918	0.000	0.000	0.000	0.000
497	B	502	LYS	1	0.928	0.972	29.123	9.410	9.410	0.000	0.000	0.000	0.000
498	B	503	GLY	0	-0.028	-0.003	27.228	-0.098	-0.098	0.000	0.000	0.000	0.000
499	B	504	VAL	0	-0.033	-0.013	23.214	-0.518	-0.518	0.000	0.000	0.000	0.000
500	B	505	PRO	0	0.012	-0.005	19.607	0.286	0.286	0.000	0.000	0.000	0.000
501	B	506	SER	0	-0.007	0.001	21.732	0.307	0.307	0.000	0.000	0.000	0.000
502	B	507	ALA	0	0.002	0.001	18.940	-0.634	-0.634	0.000	0.000	0.000	0.000
503	B	508	ALA	0	-0.003	-0.014	15.891	-0.865	-0.865	0.000	0.000	0.000	0.000
504	B	509	GLU	-1	-0.741	-0.851	15.198	-13.825	-13.825	0.000	0.000	0.000	0.000
505	B	510	ALA	0	0.003	-0.005	15.811	-0.612	-0.612	0.000	0.000	0.000	0.000
506	B	511	ALA	0	-0.006	0.003	12.694	-0.853	-0.853	0.000	0.000	0.000	0.000
507	B	512	LEU	0	0.006	-0.002	10.569	-1.832	-1.832	0.000	0.000	0.000	0.000
508	B	513	VAL	0	-0.025	0.012	10.517	-1.599	-1.599	0.000	0.000	0.000	0.000
509	B	514	GLY	0	-0.023	-0.009	9.330	-0.361	-0.361	0.000	0.000	0.000	0.000
510	B	515	THR	0	-0.061	-0.037	6.093	-3.839	-3.839	0.000	0.000	0.000	0.000
513	B	518	ALA	0	-0.006	0.010	5.147	0.828	0.828	0.000	0.000	0.000	0.000
514	B	519	ASP	-1	-0.771	-0.885	6.855	-18.560	-18.560	0.000	0.000	0.000	0.000
515	B	520	PRO	0	-0.010	-0.018	10.282	0.636	0.636	0.000	0.000	0.000	0.000
516	B	521	LYS	1	0.922	0.967	12.549	17.808	17.808	0.000	0.000	0.000	0.000
517	B	522	ARG	1	0.767	0.885	12.313	21.938	21.938	0.000	0.000	0.000	0.000
518	B	523	PRO	0	0.078	0.057	9.974	-1.997	-1.997	0.000	0.000	0.000	0.000
519	B	524	VAL	0	-0.013	-0.010	7.548	1.111	1.111	0.000	0.000	0.000	0.000
521	B	526	ILE	0	0.038	0.009	7.477	0.612	0.612	0.000	0.000	0.000	0.000
522	B	527	LEU	0	-0.034	-0.009	10.712	1.153	1.153	0.000	0.000	0.000	0.000
523	B	528	ARG	1	0.768	0.878	5.049	35.892	35.892	0.000	0.000	0.000	0.000
524	B	529	THR	0	0.062	0.018	8.717	0.620	0.620	0.000	0.000	0.000	0.000
525	B	530	ILE	0	0.025	0.032	10.823	1.288	1.288	0.000	0.000	0.000	0.000
526	B	531	HIS	1	0.812	0.869	13.908	18.363	18.363	0.000	0.000	0.000	0.000
527	B	532	SER	0	0.014	0.019	12.768	0.988	0.988	0.000	0.000	0.000	0.000
528	B	533	PHE	0	0.002	-0.022	13.945	0.811	0.811	0.000	0.000	0.000	0.000
529	B	534	ASP	-1	-0.892	-0.921	17.529	-12.206	-12.206	0.000	0.000	0.000	0.000
530	B	535	PRO	0	0.013	0.000	18.330	0.653	0.653	0.000	0.000	0.000	0.000
531	B	536	CYS	0	-0.038	-0.039	21.373	0.301	0.301	0.000	0.000	0.000	0.000
532	B	537	ILE	0	0.015	0.005	22.815	0.209	0.209	0.000	0.000	0.000	0.000
533	B	538	ALA	0	-0.011	0.009	26.638	0.331	0.331	0.000	0.000	0.000	0.000
534	B	539	CYS	0	-0.005	-0.012	28.206	0.467	0.467	0.000	0.000	0.000	0.000
535	B	540	SER	0	-0.034	-0.038	26.175	0.126	0.126	0.000	0.000	0.000	0.000
536	B	541	THR	0	-0.014	-0.001	28.250	0.107	0.107	0.000	0.000	0.000	0.000
537	B	542	HIS	0	0.051	0.036	30.731	0.730	0.730	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:THR)