FMO DATABASE

FMODB ID: 15M9Z

Calculation Name: 1OAH-B-Xray547

Preferred Name:

Target Type:

Ligand Name: heme c | calcium ion | zinc ion | chloride ion

Ligand 3-letter code: HEC | CA | ZN | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1OAH

Chain ID: B

ChEMBL ID:

UniProt ID: Q8VNU2

Base Structure: X-ray

Registration Date: 2025-10-03

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	482
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9951631.364609
FMO2-HF: Nuclear repulsion	9753078.716142
FMO2-HF: Total energy	-198552.648466
FMO2-MP2: Total energy	-199116.527914

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(A:38:THR)

Summations of interaction energy for fragment #1(A:38: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.
-72.4	-73.608	50.068	-24.884	-23.976	-0.176

Interaction energy analysis for fragmet #1(A:38:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.721 / q_NPA : 0.835

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	40	ILE	0	-0.026	-0.002	1.971	0.450	2.334	7.693	-4.225	-5.352	0.016
4	A	41	ALA	0	0.052	0.024	3.717	-3.807	-3.575	0.008	0.023	-0.262	0.001
16	A	53	GLN	0	-0.001	0.001	2.431	-17.260	-14.623	4.355	-2.738	-4.254	-0.033
17	A	54	PHE	0	0.011	0.002	2.235	-0.405	-0.381	2.141	-0.475	-1.691	0.002
157	A	194	PRO	0	-0.002	-0.011	3.885	-6.836	-5.522	0.000	-0.740	-0.573	-0.003
158	A	195	ALA	0	0.035	0.068	1.598	-36.971	-44.351	23.805	-10.613	-5.813	-0.071
159	A	196	THR	0	-0.019	-0.043	1.847	-43.484	-44.356	11.665	-5.855	-4.937	-0.086
160	A	197	MET	0	-0.054	-0.014	2.709	2.525	3.476	0.402	-0.258	-1.096	-0.002
161	A	198	GLU	-1	-0.878	-0.905	5.036	-26.263	-26.261	-0.001	-0.003	0.002	0.000
5	A	42	GLU	-1	-0.886	-0.954	6.373	-26.393	-26.393	0.000	0.000	0.000	0.000
6	A	43	THR	0	0.025	-0.003	7.431	0.338	0.338	0.000	0.000	0.000	0.000
7	A	44	GLU	-1	-0.862	-0.891	7.166	-22.340	-22.340	0.000	0.000	0.000	0.000
8	A	45	THR	0	-0.009	-0.049	9.183	-0.859	-0.859	0.000	0.000	0.000	0.000
9	A	46	LYS	1	0.820	0.899	11.412	22.341	22.341	0.000	0.000	0.000	0.000
10	A	47	MET	0	0.009	-0.001	10.204	-2.411	-2.411	0.000	0.000	0.000	0.000
11	A	48	SER	0	-0.103	-0.094	10.440	-2.028	-2.028	0.000	0.000	0.000	0.000
12	A	49	ALA	0	0.004	0.006	7.749	-0.542	-0.542	0.000	0.000	0.000	0.000
13	A	50	PHE	0	0.028	-0.003	4.894	-4.088	-4.088	0.000	0.000	0.000	0.000
14	A	51	LYS	1	0.933	0.974	6.974	17.162	17.162	0.000	0.000	0.000	0.000
15	A	52	GLY	0	-0.005	-0.007	8.739	0.893	0.893	0.000	0.000	0.000	0.000
18	A	55	PRO	0	0.051	0.036	7.663	2.190	2.190	0.000	0.000	0.000	0.000
19	A	56	GLN	0	0.019	0.000	11.347	0.040	0.040	0.000	0.000	0.000	0.000
20	A	57	GLN	0	0.037	0.013	9.449	0.515	0.515	0.000	0.000	0.000	0.000
21	A	58	TYR	0	0.058	0.025	10.536	1.355	1.355	0.000	0.000	0.000	0.000
22	A	59	ALA	0	0.015	0.001	12.158	1.254	1.254	0.000	0.000	0.000	0.000
23	A	60	SER	0	-0.003	-0.011	14.966	1.142	1.142	0.000	0.000	0.000	0.000
24	A	61	TYR	0	-0.058	-0.070	13.643	0.724	0.724	0.000	0.000	0.000	0.000
25	A	62	MET	0	-0.019	-0.002	14.976	1.079	1.079	0.000	0.000	0.000	0.000
26	A	63	LYS	1	0.891	0.947	17.923	14.780	14.780	0.000	0.000	0.000	0.000
27	A	64	ASN	0	-0.057	-0.030	17.462	1.218	1.218	0.000	0.000	0.000	0.000
28	A	65	ASN	0	0.045	0.038	19.530	0.426	0.426	0.000	0.000	0.000	0.000
29	A	66	GLU	-1	-0.851	-0.903	22.943	-9.965	-9.965	0.000	0.000	0.000	0.000
30	A	67	ASP	-1	-0.826	-0.917	25.742	-10.498	-10.498	0.000	0.000	0.000	0.000
31	A	68	ARG	1	0.916	0.949	27.176	10.636	10.636	0.000	0.000	0.000	0.000
32	A	69	ILE	0	-0.037	-0.013	30.108	0.346	0.346	0.000	0.000	0.000	0.000
33	A	70	MET	0	-0.016	0.015	31.352	-0.307	-0.307	0.000	0.000	0.000	0.000
34	A	71	THR	0	-0.051	-0.050	31.927	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	72	ASP	-1	-0.874	-0.951	34.936	-7.711	-7.711	0.000	0.000	0.000	0.000
36	A	73	TYR	0	0.005	-0.007	36.446	0.233	0.233	0.000	0.000	0.000	0.000
37	A	74	LYS	1	0.802	0.914	30.841	9.496	9.496	0.000	0.000	0.000	0.000
38	A	75	GLY	0	0.006	-0.007	31.049	0.179	0.179	0.000	0.000	0.000	0.000
39	A	76	SER	0	-0.004	0.015	27.560	-0.277	-0.277	0.000	0.000	0.000	0.000
40	A	77	VAL	0	0.051	0.046	29.527	-0.115	-0.115	0.000	0.000	0.000	0.000
41	A	78	PRO	0	0.023	0.017	31.007	0.135	0.135	0.000	0.000	0.000	0.000
42	A	79	TYR	0	-0.007	-0.002	32.860	0.236	0.236	0.000	0.000	0.000	0.000
43	A	80	HIS	0	0.043	0.024	36.103	0.061	0.061	0.000	0.000	0.000	0.000
44	A	81	LYS	1	0.921	0.945	33.722	8.997	8.997	0.000	0.000	0.000	0.000
45	A	82	ASN	0	-0.029	-0.011	38.637	-0.073	-0.073	0.000	0.000	0.000	0.000
46	A	83	ASP	-1	-0.759	-0.852	41.674	-6.725	-6.725	0.000	0.000	0.000	0.000
47	A	84	ASN	0	-0.010	-0.015	42.788	-0.131	-0.131	0.000	0.000	0.000	0.000
48	A	85	VAL	0	-0.023	-0.003	45.218	0.117	0.117	0.000	0.000	0.000	0.000
49	A	86	ASN	0	-0.042	-0.039	44.248	0.166	0.166	0.000	0.000	0.000	0.000
50	A	87	PRO	0	0.027	0.006	43.764	-0.122	-0.122	0.000	0.000	0.000	0.000
51	A	88	LEU	0	0.003	0.027	36.931	-0.104	-0.104	0.000	0.000	0.000	0.000
52	A	89	PRO	0	-0.005	-0.018	36.493	0.122	0.122	0.000	0.000	0.000	0.000
53	A	90	LYS	1	0.866	0.918	37.692	7.106	7.106	0.000	0.000	0.000	0.000
54	A	91	GLY	0	0.042	0.012	40.229	-0.061	-0.061	0.000	0.000	0.000	0.000
55	A	92	PHE	0	-0.011	-0.023	38.291	-0.082	-0.082	0.000	0.000	0.000	0.000
56	A	93	LYS	1	0.932	0.972	40.690	7.484	7.484	0.000	0.000	0.000	0.000
57	A	94	HIS	1	0.797	0.889	40.113	7.453	7.453	0.000	0.000	0.000	0.000
58	A	95	ALA	0	0.043	0.041	40.305	-0.181	-0.181	0.000	0.000	0.000	0.000
59	A	96	GLN	0	0.044	0.036	38.268	0.205	0.205	0.000	0.000	0.000	0.000
60	A	97	PRO	0	0.018	0.007	43.039	-0.042	-0.042	0.000	0.000	0.000	0.000
61	A	98	TYR	0	0.023	-0.008	46.014	0.008	0.008	0.000	0.000	0.000	0.000
62	A	99	LEU	0	-0.029	-0.001	39.401	0.020	0.020	0.000	0.000	0.000	0.000
63	A	100	LYS	1	0.775	0.889	41.767	7.213	7.213	0.000	0.000	0.000	0.000
64	A	101	ASN	0	0.017	0.017	44.593	-0.048	-0.048	0.000	0.000	0.000	0.000
65	A	102	LEU	0	0.012	0.009	44.603	0.055	0.055	0.000	0.000	0.000	0.000
66	A	103	TRP	0	-0.031	-0.017	37.989	-0.068	-0.068	0.000	0.000	0.000	0.000
67	A	104	LEU	0	0.025	0.016	43.440	-0.085	-0.085	0.000	0.000	0.000	0.000
68	A	105	GLY	0	0.019	-0.017	45.680	0.080	0.080	0.000	0.000	0.000	0.000
69	A	106	TYR	0	0.030	0.029	36.078	-0.053	-0.053	0.000	0.000	0.000	0.000
70	A	107	PRO	0	0.029	0.005	37.246	0.049	0.049	0.000	0.000	0.000	0.000
71	A	108	PHE	0	-0.007	-0.017	33.591	-0.081	-0.081	0.000	0.000	0.000	0.000
72	A	109	MET	0	-0.006	0.046	38.896	0.080	0.080	0.000	0.000	0.000	0.000
73	A	110	TYR	0	-0.075	-0.034	39.449	0.075	0.075	0.000	0.000	0.000	0.000
74	A	111	GLU	-1	-0.766	-0.882	36.177	-8.352	-8.352	0.000	0.000	0.000	0.000
75	A	112	TYR	0	0.045	0.027	33.326	-0.170	-0.170	0.000	0.000	0.000	0.000
76	A	113	ASN	0	0.004	-0.006	33.115	0.388	0.388	0.000	0.000	0.000	0.000
77	A	114	GLU	-1	-0.855	-0.895	31.249	-9.578	-9.578	0.000	0.000	0.000	0.000
78	A	115	THR	0	-0.040	-0.023	26.883	-0.087	-0.087	0.000	0.000	0.000	0.000
79	A	116	ARG	1	0.809	0.884	26.331	10.710	10.710	0.000	0.000	0.000	0.000
80	A	117	GLY	0	0.040	0.014	22.633	-0.166	-0.166	0.000	0.000	0.000	0.000
81	A	118	HIS	0	-0.009	-0.034	17.970	0.585	0.585	0.000	0.000	0.000	0.000
82	A	119	THR	0	0.024	-0.001	17.336	-0.218	-0.218	0.000	0.000	0.000	0.000
83	A	120	TYR	0	0.044	0.026	19.623	-0.061	-0.061	0.000	0.000	0.000	0.000
84	A	121	ALA	0	-0.035	-0.008	21.212	0.485	0.485	0.000	0.000	0.000	0.000
85	A	122	ILE	0	-0.010	0.003	20.014	0.435	0.435	0.000	0.000	0.000	0.000
86	A	123	ASP	-1	-0.847	-0.926	23.936	-11.227	-11.227	0.000	0.000	0.000	0.000
87	A	124	ASP	-1	-0.831	-0.911	26.521	-10.146	-10.146	0.000	0.000	0.000	0.000
88	A	125	PHE	0	-0.076	-0.038	26.224	0.397	0.397	0.000	0.000	0.000	0.000
89	A	126	LEU	0	-0.021	-0.008	26.424	0.293	0.293	0.000	0.000	0.000	0.000
90	A	127	ASN	0	0.009	0.001	29.702	0.448	0.448	0.000	0.000	0.000	0.000
91	A	128	ILE	0	-0.082	-0.005	31.833	0.376	0.376	0.000	0.000	0.000	0.000
92	A	129	ASP	-1	-0.709	-0.867	33.720	-7.636	-7.636	0.000	0.000	0.000	0.000
93	A	130	ARG	1	0.835	0.922	31.615	9.231	9.231	0.000	0.000	0.000	0.000
94	A	131	ILE	0	0.016	0.026	30.062	0.133	0.133	0.000	0.000	0.000	0.000
95	A	132	ASN	0	-0.041	-0.028	34.715	0.166	0.166	0.000	0.000	0.000	0.000
96	A	133	ARG	1	0.873	0.916	35.020	8.163	8.163	0.000	0.000	0.000	0.000
97	A	134	PHE	0	0.014	0.005	38.000	0.049	0.049	0.000	0.000	0.000	0.000
98	A	135	ALA	0	-0.011	0.017	39.659	0.208	0.208	0.000	0.000	0.000	0.000
99	A	136	ALA	0	0.049	0.014	40.743	-0.117	-0.117	0.000	0.000	0.000	0.000
100	A	137	ASP	-1	-0.848	-0.918	40.104	-7.672	-7.672	0.000	0.000	0.000	0.000
101	A	138	GLY	0	0.029	0.023	37.146	-0.196	-0.196	0.000	0.000	0.000	0.000
102	A	139	LYS	1	0.849	0.931	35.675	7.545	7.545	0.000	0.000	0.000	0.000
103	A	140	GLY	0	0.022	-0.004	34.218	0.129	0.129	0.000	0.000	0.000	0.000
104	A	141	ASN	0	-0.103	-0.058	35.273	0.204	0.204	0.000	0.000	0.000	0.000
105	A	142	LEU	0	0.019	0.007	32.791	0.097	0.097	0.000	0.000	0.000	0.000
106	A	143	PRO	0	0.041	0.030	31.189	-0.104	-0.104	0.000	0.000	0.000	0.000
107	A	144	ALA	0	0.048	0.043	27.063	-0.181	-0.181	0.000	0.000	0.000	0.000
108	A	145	THR	0	0.006	-0.020	26.352	-0.579	-0.579	0.000	0.000	0.000	0.000
109	A	146	CYS	0	-0.070	-0.027	26.235	-0.238	-0.238	0.000	0.000	0.000	0.000
110	A	147	TRP	0	-0.012	-0.020	22.636	-0.371	-0.371	0.000	0.000	0.000	0.000
111	A	148	ASN	0	-0.005	-0.031	21.954	-0.715	-0.715	0.000	0.000	0.000	0.000
112	A	149	CYS	0	-0.030	0.009	20.781	-0.528	-0.528	0.000	0.000	0.000	0.000
113	A	150	LYS	1	0.886	0.940	21.014	12.278	12.278	0.000	0.000	0.000	0.000
114	A	151	THR	0	0.042	0.016	17.546	-0.218	-0.218	0.000	0.000	0.000	0.000
115	A	152	PRO	0	-0.040	-0.006	12.596	0.216	0.216	0.000	0.000	0.000	0.000
116	A	153	LYS	1	0.863	0.921	14.782	15.270	15.270	0.000	0.000	0.000	0.000
117	A	154	MET	0	-0.044	0.016	17.101	0.570	0.570	0.000	0.000	0.000	0.000
118	A	155	MET	0	-0.013	0.002	11.289	0.102	0.102	0.000	0.000	0.000	0.000
119	A	156	GLU	-1	-0.826	-0.886	16.050	-15.685	-15.685	0.000	0.000	0.000	0.000
120	A	157	TRP	0	0.019	-0.010	17.486	0.592	0.592	0.000	0.000	0.000	0.000
121	A	158	VAL	0	0.019	0.003	20.054	0.628	0.628	0.000	0.000	0.000	0.000
122	A	159	SER	0	-0.029	-0.027	17.761	0.291	0.291	0.000	0.000	0.000	0.000
123	A	160	GLN	0	-0.041	-0.002	20.365	0.760	0.760	0.000	0.000	0.000	0.000
124	A	161	TYR	0	-0.013	-0.016	22.945	0.624	0.624	0.000	0.000	0.000	0.000
125	A	162	GLY	0	0.023	0.017	24.207	0.461	0.461	0.000	0.000	0.000	0.000
126	A	163	ASP	-1	-0.902	-0.981	25.434	-10.632	-10.632	0.000	0.000	0.000	0.000
127	A	164	LYS	1	0.899	0.943	28.478	9.649	9.649	0.000	0.000	0.000	0.000
128	A	165	PHE	0	0.026	0.017	24.278	0.139	0.139	0.000	0.000	0.000	0.000
129	A	166	TRP	0	-0.004	-0.014	23.093	0.041	0.041	0.000	0.000	0.000	0.000
130	A	167	SER	0	-0.029	-0.022	28.706	0.065	0.065	0.000	0.000	0.000	0.000
131	A	168	MET	0	-0.007	0.037	28.792	0.181	0.181	0.000	0.000	0.000	0.000
132	A	169	ASP	-1	-0.742	-0.878	31.412	-8.893	-8.893	0.000	0.000	0.000	0.000
133	A	170	VAL	0	-0.015	-0.011	28.257	-0.279	-0.279	0.000	0.000	0.000	0.000
134	A	171	ASN	0	0.017	-0.008	28.791	-0.605	-0.605	0.000	0.000	0.000	0.000
135	A	172	GLU	-1	-0.894	-0.943	29.806	-9.378	-9.378	0.000	0.000	0.000	0.000
136	A	173	PHE	0	-0.027	-0.026	24.106	-0.151	-0.151	0.000	0.000	0.000	0.000
137	A	174	ARG	1	0.794	0.901	25.084	9.143	9.143	0.000	0.000	0.000	0.000
138	A	175	ALA	0	0.048	0.032	26.976	-0.087	-0.087	0.000	0.000	0.000	0.000
139	A	176	LYS	1	0.854	0.893	25.174	9.714	9.714	0.000	0.000	0.000	0.000
140	A	177	ASP	-1	-0.860	-0.913	24.120	-11.183	-11.183	0.000	0.000	0.000	0.000
141	A	178	LYS	1	0.778	0.902	23.363	10.653	10.653	0.000	0.000	0.000	0.000
142	A	179	ILE	0	0.012	0.006	19.209	-0.643	-0.643	0.000	0.000	0.000	0.000
143	A	180	ASN	0	0.024	0.018	18.533	0.790	0.790	0.000	0.000	0.000	0.000
144	A	181	ALA	0	0.030	0.000	19.543	-0.607	-0.607	0.000	0.000	0.000	0.000
145	A	182	HIS	0	0.030	0.020	18.687	0.188	0.188	0.000	0.000	0.000	0.000
146	A	183	ASP	-1	-0.812	-0.898	14.555	-19.708	-19.708	0.000	0.000	0.000	0.000
147	A	184	GLU	-1	-0.782	-0.847	14.776	-17.585	-17.585	0.000	0.000	0.000	0.000
148	A	185	THR	0	0.024	0.022	16.378	0.437	0.437	0.000	0.000	0.000	0.000
149	A	186	ILE	0	-0.005	0.009	16.010	-0.966	-0.966	0.000	0.000	0.000	0.000
150	A	187	GLY	0	0.069	0.043	13.194	0.268	0.268	0.000	0.000	0.000	0.000
151	A	188	CYS	0	-0.061	-0.023	7.697	0.776	0.776	0.000	0.000	0.000	0.000
152	A	189	ALA	0	0.092	0.055	8.577	-0.657	-0.657	0.000	0.000	0.000	0.000
153	A	190	ASN	0	-0.004	-0.004	9.647	0.679	0.679	0.000	0.000	0.000	0.000
154	A	191	CYS	0	-0.028	-0.018	11.590	1.653	1.653	0.000	0.000	0.000	0.000
155	A	192	HIS	0	-0.063	-0.039	6.893	2.285	2.285	0.000	0.000	0.000	0.000
156	A	193	ASP	-1	-0.798	-0.899	5.986	-40.147	-40.147	0.000	0.000	0.000	0.000
162	A	199	LEU	0	-0.063	-0.028	8.372	0.045	0.045	0.000	0.000	0.000	0.000
163	A	200	ARG	1	0.840	0.921	8.921	28.621	28.621	0.000	0.000	0.000	0.000
164	A	201	LEU	0	-0.004	0.005	12.361	0.467	0.467	0.000	0.000	0.000	0.000
165	A	202	TYR	0	0.002	-0.030	13.751	-0.424	-0.424	0.000	0.000	0.000	0.000
166	A	203	SER	0	-0.036	-0.018	15.288	0.920	0.920	0.000	0.000	0.000	0.000
167	A	204	GLU	-1	-0.807	-0.900	19.030	-14.723	-14.723	0.000	0.000	0.000	0.000
168	A	205	PRO	0	0.002	0.018	21.562	0.208	0.208	0.000	0.000	0.000	0.000
169	A	206	LEU	0	-0.001	0.003	20.116	0.328	0.328	0.000	0.000	0.000	0.000
170	A	207	LYS	1	0.839	0.914	16.874	16.723	16.723	0.000	0.000	0.000	0.000
171	A	208	ASP	-1	-0.844	-0.921	21.986	-11.554	-11.554	0.000	0.000	0.000	0.000
172	A	209	TRP	0	-0.011	-0.006	25.497	0.427	0.427	0.000	0.000	0.000	0.000
173	A	210	LEU	0	-0.036	-0.006	20.977	0.255	0.255	0.000	0.000	0.000	0.000
174	A	211	LYS	1	0.961	0.982	25.134	11.861	11.861	0.000	0.000	0.000	0.000
175	A	212	ARG	1	0.787	0.863	26.604	10.494	10.494	0.000	0.000	0.000	0.000
176	A	213	SER	0	-0.050	-0.031	27.905	0.231	0.231	0.000	0.000	0.000	0.000
177	A	214	GLY	0	0.015	0.016	28.931	0.095	0.095	0.000	0.000	0.000	0.000
178	A	215	LYS	1	0.890	0.947	24.603	11.485	11.485	0.000	0.000	0.000	0.000
179	A	216	ASP	-1	-0.780	-0.889	20.970	-15.078	-15.078	0.000	0.000	0.000	0.000
180	A	217	TRP	0	0.039	-0.004	13.729	0.755	0.755	0.000	0.000	0.000	0.000
181	A	218	GLN	0	-0.035	-0.037	16.524	-1.598	-1.598	0.000	0.000	0.000	0.000
182	A	219	LYS	1	0.893	0.942	18.162	13.067	13.067	0.000	0.000	0.000	0.000
183	A	220	MET	0	-0.047	0.021	19.351	0.139	0.139	0.000	0.000	0.000	0.000
184	A	221	SER	0	0.052	0.027	18.723	-0.968	-0.968	0.000	0.000	0.000	0.000
185	A	222	ARG	1	0.965	0.961	15.141	17.942	17.942	0.000	0.000	0.000	0.000
186	A	223	ASN	0	-0.035	-0.031	17.701	-0.734	-0.734	0.000	0.000	0.000	0.000
187	A	224	GLU	-1	-0.816	-0.917	20.716	-12.684	-12.684	0.000	0.000	0.000	0.000
188	A	225	LYS	1	0.905	0.956	14.982	19.039	19.039	0.000	0.000	0.000	0.000
189	A	226	ARG	1	0.840	0.904	16.678	15.569	15.569	0.000	0.000	0.000	0.000
190	A	227	THR	0	0.032	0.009	18.398	0.254	0.254	0.000	0.000	0.000	0.000
191	A	228	LEU	0	0.025	0.001	19.650	0.031	0.031	0.000	0.000	0.000	0.000
192	A	229	VAL	0	-0.008	0.000	14.368	0.086	0.086	0.000	0.000	0.000	0.000
193	A	230	CYS	0	-0.022	-0.011	17.502	0.077	0.077	0.000	0.000	0.000	0.000
194	A	231	ALA	0	0.029	0.015	20.333	0.405	0.405	0.000	0.000	0.000	0.000
195	A	232	GLN	0	-0.004	-0.006	15.591	0.103	0.103	0.000	0.000	0.000	0.000
196	A	233	CYS	0	-0.033	-0.023	20.291	0.029	0.029	0.000	0.000	0.000	0.000
197	A	234	HIS	1	0.768	0.886	21.851	12.834	12.834	0.000	0.000	0.000	0.000
198	A	235	VAL	0	0.016	0.014	25.062	0.019	0.019	0.000	0.000	0.000	0.000
199	A	236	GLU	-1	-0.727	-0.855	27.697	-9.081	-9.081	0.000	0.000	0.000	0.000
200	A	237	TYR	0	-0.130	-0.065	28.699	-0.321	-0.321	0.000	0.000	0.000	0.000
201	A	238	TYR	0	0.046	0.023	30.824	0.296	0.296	0.000	0.000	0.000	0.000
202	A	239	PHE	0	-0.010	-0.026	29.301	-0.339	-0.339	0.000	0.000	0.000	0.000
203	A	240	THR	0	-0.018	-0.013	31.725	0.339	0.339	0.000	0.000	0.000	0.000
204	A	241	HIS	0	0.044	0.022	34.127	-0.085	-0.085	0.000	0.000	0.000	0.000
205	A	242	LYS	1	0.982	0.976	37.076	7.304	7.304	0.000	0.000	0.000	0.000
206	A	243	ASP	-1	-0.822	-0.904	38.060	-7.243	-7.243	0.000	0.000	0.000	0.000
207	A	244	ASN	0	-0.087	-0.058	37.874	0.225	0.225	0.000	0.000	0.000	0.000
208	A	245	GLY	0	0.019	0.018	34.645	-0.126	-0.126	0.000	0.000	0.000	0.000
209	A	246	PRO	0	-0.010	-0.001	30.571	0.190	0.190	0.000	0.000	0.000	0.000
210	A	247	ALA	0	0.025	0.006	32.584	-0.070	-0.070	0.000	0.000	0.000	0.000
211	A	248	ALA	0	0.017	0.002	32.048	-0.205	-0.205	0.000	0.000	0.000	0.000
212	A	249	LYS	1	0.904	0.979	25.937	11.251	11.251	0.000	0.000	0.000	0.000
213	A	250	PRO	0	-0.016	0.012	25.466	0.341	0.341	0.000	0.000	0.000	0.000
214	A	251	VAL	0	-0.014	-0.007	28.047	-0.272	-0.272	0.000	0.000	0.000	0.000
215	A	252	PHE	0	0.033	0.017	23.967	0.110	0.110	0.000	0.000	0.000	0.000
216	A	253	PRO	0	-0.026	0.001	29.880	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	254	TRP	0	-0.017	-0.041	26.010	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	255	ASP	-1	-0.818	-0.877	33.060	-9.443	-9.443	0.000	0.000	0.000	0.000
219	A	256	ASN	0	-0.009	-0.007	35.010	0.089	0.089	0.000	0.000	0.000	0.000
220	A	257	GLY	0	0.004	0.022	35.449	0.191	0.191	0.000	0.000	0.000	0.000
221	A	258	PHE	0	-0.003	-0.011	30.042	-0.192	-0.192	0.000	0.000	0.000	0.000
222	A	259	ASN	0	0.001	0.006	34.615	-0.187	-0.187	0.000	0.000	0.000	0.000
223	A	260	PRO	0	0.052	0.018	37.826	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	261	GLU	-1	-0.744	-0.849	39.914	-6.803	-6.803	0.000	0.000	0.000	0.000
225	A	262	ASP	-1	-0.802	-0.901	38.108	-8.038	-8.038	0.000	0.000	0.000	0.000
226	A	263	MET	0	-0.002	-0.001	33.396	0.034	0.034	0.000	0.000	0.000	0.000
227	A	264	TYR	0	-0.067	-0.073	38.651	0.067	0.067	0.000	0.000	0.000	0.000
228	A	265	GLN	0	-0.014	-0.013	42.248	0.164	0.164	0.000	0.000	0.000	0.000
229	A	266	TYR	0	0.003	0.032	34.407	0.061	0.061	0.000	0.000	0.000	0.000
230	A	267	TYR	0	-0.041	-0.046	35.097	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	268	LYS	1	0.880	0.933	41.114	6.815	6.815	0.000	0.000	0.000	0.000
232	A	269	GLY	0	0.000	0.017	42.536	0.158	0.158	0.000	0.000	0.000	0.000
233	A	270	HIS	1	0.854	0.904	37.341	8.060	8.060	0.000	0.000	0.000	0.000
234	A	271	GLY	0	0.032	0.029	39.270	-0.188	-0.188	0.000	0.000	0.000	0.000
235	A	272	ALA	0	-0.031	-0.010	41.825	-0.053	-0.053	0.000	0.000	0.000	0.000
236	A	273	LYS	1	0.844	0.924	42.146	7.414	7.414	0.000	0.000	0.000	0.000
237	A	274	GLY	0	0.040	0.037	46.065	0.075	0.075	0.000	0.000	0.000	0.000
238	A	275	PRO	0	-0.024	-0.035	49.651	-0.060	-0.060	0.000	0.000	0.000	0.000
239	A	276	ASP	-1	-0.869	-0.930	50.786	-6.189	-6.189	0.000	0.000	0.000	0.000
240	A	277	GLY	0	-0.011	0.002	47.933	-0.037	-0.037	0.000	0.000	0.000	0.000
241	A	278	LYS	1	0.948	0.971	46.447	6.192	6.192	0.000	0.000	0.000	0.000
242	A	279	PRO	0	-0.051	-0.032	42.329	0.046	0.046	0.000	0.000	0.000	0.000
243	A	280	GLY	0	0.024	0.022	44.505	0.053	0.053	0.000	0.000	0.000	0.000
244	A	281	PRO	0	0.007	-0.008	43.883	-0.184	-0.184	0.000	0.000	0.000	0.000
245	A	282	PHE	0	-0.031	0.001	36.809	0.033	0.033	0.000	0.000	0.000	0.000
246	A	283	VAL	0	-0.013	-0.015	41.293	0.161	0.161	0.000	0.000	0.000	0.000
247	A	284	ASP	-1	-0.834	-0.893	37.273	-8.279	-8.279	0.000	0.000	0.000	0.000
248	A	285	TRP	0	-0.066	-0.048	40.158	-0.041	-0.041	0.000	0.000	0.000	0.000
249	A	286	VAL	0	0.012	0.011	43.326	0.065	0.065	0.000	0.000	0.000	0.000
250	A	287	HIS	0	-0.015	0.009	46.618	0.110	0.110	0.000	0.000	0.000	0.000
251	A	288	ALA	0	-0.007	-0.018	48.054	0.141	0.141	0.000	0.000	0.000	0.000
252	A	289	ALA	0	0.006	0.011	50.161	0.116	0.116	0.000	0.000	0.000	0.000
253	A	290	SER	0	0.016	-0.004	50.849	0.079	0.079	0.000	0.000	0.000	0.000
254	A	291	LYS	1	0.889	0.945	51.497	5.969	5.969	0.000	0.000	0.000	0.000
255	A	292	VAL	0	0.046	0.038	48.527	0.014	0.014	0.000	0.000	0.000	0.000
256	A	293	PRO	0	0.005	-0.006	47.041	-0.117	-0.117	0.000	0.000	0.000	0.000
257	A	294	MET	0	-0.029	0.017	43.674	0.061	0.061	0.000	0.000	0.000	0.000
258	A	295	ILE	0	0.004	0.004	38.732	-0.053	-0.053	0.000	0.000	0.000	0.000
259	A	296	LYS	1	0.716	0.851	36.378	8.478	8.478	0.000	0.000	0.000	0.000
260	A	297	MET	0	-0.027	0.017	35.758	-0.161	-0.161	0.000	0.000	0.000	0.000
261	A	298	GLN	0	-0.048	-0.041	30.832	0.179	0.179	0.000	0.000	0.000	0.000
262	A	299	HIS	0	-0.040	-0.026	27.910	-0.163	-0.163	0.000	0.000	0.000	0.000
263	A	300	PRO	0	0.067	0.052	28.989	-0.402	-0.402	0.000	0.000	0.000	0.000
264	A	301	GLU	-1	-0.814	-0.886	27.102	-10.617	-10.617	0.000	0.000	0.000	0.000
265	A	302	TYR	0	-0.046	-0.012	25.494	-0.146	-0.146	0.000	0.000	0.000	0.000
266	A	303	GLU	-1	-0.688	-0.861	27.630	-10.341	-10.341	0.000	0.000	0.000	0.000
267	A	304	THR	0	-0.022	0.004	31.111	0.425	0.425	0.000	0.000	0.000	0.000
268	A	305	PHE	0	-0.047	-0.040	25.678	0.119	0.119	0.000	0.000	0.000	0.000
269	A	306	GLN	0	-0.076	-0.030	28.941	0.019	0.019	0.000	0.000	0.000	0.000
270	A	307	ASP	-1	-0.799	-0.874	30.403	-8.860	-8.860	0.000	0.000	0.000	0.000
271	A	308	GLY	0	0.018	0.005	32.991	0.324	0.324	0.000	0.000	0.000	0.000
272	A	309	PRO	0	-0.054	-0.044	33.513	-0.169	-0.169	0.000	0.000	0.000	0.000
273	A	310	HIS	0	-0.021	-0.007	29.388	-0.048	-0.048	0.000	0.000	0.000	0.000
274	A	311	GLY	0	0.038	0.031	28.733	-0.222	-0.222	0.000	0.000	0.000	0.000
275	A	312	ALA	0	0.037	0.020	29.759	-0.172	-0.172	0.000	0.000	0.000	0.000
276	A	313	ALA	0	-0.050	-0.016	31.806	0.078	0.078	0.000	0.000	0.000	0.000
277	A	314	GLY	0	-0.002	0.008	27.948	-0.154	-0.154	0.000	0.000	0.000	0.000
278	A	315	VAL	0	-0.046	-0.012	26.211	-0.537	-0.537	0.000	0.000	0.000	0.000
279	A	316	SER	0	0.000	-0.029	21.634	-0.197	-0.197	0.000	0.000	0.000	0.000
280	A	317	CYS	0	-0.011	-0.008	21.377	0.152	0.152	0.000	0.000	0.000	0.000
281	A	318	ALA	0	0.006	-0.007	18.018	0.159	0.159	0.000	0.000	0.000	0.000
282	A	319	ASP	-1	-0.801	-0.863	20.023	-13.842	-13.842	0.000	0.000	0.000	0.000
283	A	320	CYS	0	-0.021	-0.001	22.568	0.339	0.339	0.000	0.000	0.000	0.000
284	A	321	HIS	1	0.827	0.911	21.873	12.241	12.241	0.000	0.000	0.000	0.000
285	A	322	MET	0	-0.020	0.011	13.770	-0.273	-0.273	0.000	0.000	0.000	0.000
286	A	323	GLN	0	0.040	0.041	18.734	-0.434	-0.434	0.000	0.000	0.000	0.000
287	A	324	TYR	0	-0.016	-0.015	16.210	-0.411	-0.411	0.000	0.000	0.000	0.000
288	A	325	VAL	0	0.016	0.016	18.385	0.856	0.856	0.000	0.000	0.000	0.000
289	A	326	ARG	1	0.926	0.945	19.008	12.287	12.287	0.000	0.000	0.000	0.000
290	A	327	GLU	-1	-0.815	-0.902	17.745	-14.429	-14.429	0.000	0.000	0.000	0.000
291	A	328	ASP	-1	-0.887	-0.947	17.226	-16.032	-16.032	0.000	0.000	0.000	0.000
292	A	329	GLY	0	0.026	0.018	17.525	-0.711	-0.711	0.000	0.000	0.000	0.000
293	A	330	LYS	1	0.906	0.961	10.838	23.366	23.366	0.000	0.000	0.000	0.000
294	A	331	LYS	1	0.934	0.971	17.426	16.411	16.411	0.000	0.000	0.000	0.000
295	A	332	ILE	0	-0.010	-0.004	13.401	-1.487	-1.487	0.000	0.000	0.000	0.000
296	A	333	SER	0	0.011	-0.002	14.016	1.265	1.265	0.000	0.000	0.000	0.000
297	A	334	SER	0	-0.014	0.009	14.917	-0.847	-0.847	0.000	0.000	0.000	0.000
298	A	335	HIS	0	0.002	-0.025	11.686	-1.372	-1.372	0.000	0.000	0.000	0.000
299	A	336	TRP	0	-0.009	0.009	15.936	0.102	0.102	0.000	0.000	0.000	0.000
300	A	337	MET	0	-0.017	0.000	14.806	0.523	0.523	0.000	0.000	0.000	0.000
301	A	338	THR	0	0.050	0.032	20.466	0.535	0.535	0.000	0.000	0.000	0.000
302	A	339	SER	0	-0.005	-0.007	24.182	-0.024	-0.024	0.000	0.000	0.000	0.000
303	A	340	PRO	0	0.032	-0.005	26.120	0.076	0.076	0.000	0.000	0.000	0.000
304	A	341	MET	0	-0.011	0.008	28.023	0.099	0.099	0.000	0.000	0.000	0.000
305	A	342	LYS	1	0.813	0.899	26.652	11.002	11.002	0.000	0.000	0.000	0.000
306	A	343	ASP	-1	-0.822	-0.896	28.304	-10.272	-10.272	0.000	0.000	0.000	0.000
307	A	344	PRO	0	0.009	-0.009	30.394	0.126	0.126	0.000	0.000	0.000	0.000
308	A	345	GLU	-1	-0.836	-0.901	31.626	-8.700	-8.700	0.000	0.000	0.000	0.000
309	A	346	MET	0	-0.038	-0.003	30.290	-0.049	-0.049	0.000	0.000	0.000	0.000
310	A	347	ARG	1	0.898	0.928	26.980	9.725	9.725	0.000	0.000	0.000	0.000
311	A	348	ALA	0	-0.040	-0.022	25.152	-0.166	-0.166	0.000	0.000	0.000	0.000
312	A	349	CYS	0	0.008	0.022	26.142	-0.131	-0.131	0.000	0.000	0.000	0.000
313	A	350	ARG	1	0.826	0.904	29.043	9.306	9.306	0.000	0.000	0.000	0.000
314	A	351	GLN	0	-0.013	-0.014	24.036	0.452	0.452	0.000	0.000	0.000	0.000
315	A	352	CYS	0	-0.040	-0.010	27.894	-0.142	-0.142	0.000	0.000	0.000	0.000
316	A	353	HIS	0	0.002	-0.002	30.132	0.444	0.444	0.000	0.000	0.000	0.000
317	A	354	ALA	0	0.003	-0.005	32.039	0.149	0.149	0.000	0.000	0.000	0.000
318	A	355	ASP	-1	-0.819	-0.883	33.507	-8.194	-8.194	0.000	0.000	0.000	0.000
319	A	356	LYS	1	0.799	0.896	35.944	8.429	8.429	0.000	0.000	0.000	0.000
320	A	357	THR	0	0.038	0.008	36.097	-0.213	-0.213	0.000	0.000	0.000	0.000
321	A	358	GLY	0	0.055	0.018	34.540	-0.075	-0.075	0.000	0.000	0.000	0.000
322	A	359	GLU	-1	-0.768	-0.873	35.330	-7.755	-7.755	0.000	0.000	0.000	0.000
323	A	360	TYR	0	0.020	0.013	38.235	0.137	0.137	0.000	0.000	0.000	0.000
324	A	361	LEU	0	0.006	-0.004	32.936	0.041	0.041	0.000	0.000	0.000	0.000
325	A	362	ARG	1	0.886	0.926	34.900	8.168	8.168	0.000	0.000	0.000	0.000
326	A	363	GLN	0	-0.022	-0.019	36.677	0.111	0.111	0.000	0.000	0.000	0.000
327	A	364	ARG	1	0.889	0.953	37.936	7.504	7.504	0.000	0.000	0.000	0.000
328	A	365	VAL	0	0.001	0.014	33.778	0.026	0.026	0.000	0.000	0.000	0.000
329	A	366	LEU	0	0.003	-0.004	36.930	0.113	0.113	0.000	0.000	0.000	0.000
330	A	367	TYR	0	-0.006	-0.009	39.724	0.148	0.148	0.000	0.000	0.000	0.000
331	A	368	THR	0	0.019	0.016	38.255	0.198	0.198	0.000	0.000	0.000	0.000
332	A	369	GLN	0	-0.018	-0.017	34.236	0.204	0.204	0.000	0.000	0.000	0.000
333	A	370	GLN	0	-0.031	-0.021	39.460	0.043	0.043	0.000	0.000	0.000	0.000
334	A	371	LYS	1	0.834	0.922	43.085	6.933	6.933	0.000	0.000	0.000	0.000
335	A	372	THR	0	0.018	0.001	39.009	0.083	0.083	0.000	0.000	0.000	0.000
336	A	373	PHE	0	-0.010	-0.011	40.719	0.034	0.034	0.000	0.000	0.000	0.000
337	A	374	ASP	-1	-0.842	-0.923	42.575	-6.615	-6.615	0.000	0.000	0.000	0.000
338	A	375	GLN	0	-0.011	-0.007	45.654	0.210	0.210	0.000	0.000	0.000	0.000
339	A	376	LEU	0	-0.010	0.015	40.199	0.066	0.066	0.000	0.000	0.000	0.000
340	A	377	LEU	0	0.014	0.000	44.348	0.065	0.065	0.000	0.000	0.000	0.000
341	A	378	LYS	1	0.951	0.985	46.573	6.172	6.172	0.000	0.000	0.000	0.000
342	A	379	ALA	0	0.035	0.025	45.925	0.108	0.108	0.000	0.000	0.000	0.000
343	A	380	GLN	0	-0.031	-0.030	41.903	0.119	0.119	0.000	0.000	0.000	0.000
344	A	381	GLU	-1	-0.857	-0.939	47.216	-5.863	-5.863	0.000	0.000	0.000	0.000
345	A	382	MET	0	-0.003	0.011	50.882	0.110	0.110	0.000	0.000	0.000	0.000
346	A	383	SER	0	0.043	0.030	47.904	0.028	0.028	0.000	0.000	0.000	0.000
347	A	384	VAL	0	-0.033	-0.025	49.137	0.032	0.032	0.000	0.000	0.000	0.000
348	A	385	LYS	1	0.925	0.970	51.281	5.441	5.441	0.000	0.000	0.000	0.000
349	A	386	ALA	0	0.026	0.024	52.040	0.100	0.100	0.000	0.000	0.000	0.000
350	A	387	HIS	1	0.780	0.856	47.351	6.484	6.484	0.000	0.000	0.000	0.000
351	A	388	GLU	-1	-0.710	-0.830	52.963	-5.449	-5.449	0.000	0.000	0.000	0.000
352	A	389	ALA	0	0.006	0.010	56.125	0.094	0.094	0.000	0.000	0.000	0.000
353	A	390	VAL	0	0.041	0.014	54.553	0.077	0.077	0.000	0.000	0.000	0.000
354	A	391	ARG	1	0.786	0.858	55.810	5.444	5.444	0.000	0.000	0.000	0.000
355	A	392	LEU	0	-0.039	-0.024	57.485	0.075	0.075	0.000	0.000	0.000	0.000
356	A	393	ALA	0	0.075	0.037	60.376	0.082	0.082	0.000	0.000	0.000	0.000
357	A	394	ASN	0	-0.042	-0.004	56.022	0.092	0.092	0.000	0.000	0.000	0.000
358	A	395	ALA	0	-0.063	-0.027	60.505	0.045	0.045	0.000	0.000	0.000	0.000
359	A	396	TYR	0	-0.012	0.009	62.691	0.073	0.073	0.000	0.000	0.000	0.000
360	A	397	GLU	-1	-0.942	-0.979	65.741	-4.589	-4.589	0.000	0.000	0.000	0.000
361	A	398	GLY	0	-0.036	-0.003	68.993	0.071	0.071	0.000	0.000	0.000	0.000
362	A	399	HIS	0	-0.021	-0.015	70.271	-0.029	-0.029	0.000	0.000	0.000	0.000
363	A	400	ARG	1	0.905	0.967	64.358	4.807	4.807	0.000	0.000	0.000	0.000
364	A	401	ALA	0	0.073	0.059	67.330	0.054	0.054	0.000	0.000	0.000	0.000
365	A	402	ALA	0	-0.016	-0.024	68.322	-0.048	-0.048	0.000	0.000	0.000	0.000
366	A	403	ASN	0	0.001	0.000	65.331	0.018	0.018	0.000	0.000	0.000	0.000
367	A	404	TYR	0	-0.014	-0.029	62.511	-0.117	-0.117	0.000	0.000	0.000	0.000
368	A	405	GLU	-1	-0.856	-0.955	61.236	-5.229	-5.229	0.000	0.000	0.000	0.000
369	A	406	ALA	0	-0.055	-0.015	59.963	-0.112	-0.112	0.000	0.000	0.000	0.000
370	A	407	LEU	0	0.004	0.012	59.342	-0.118	-0.118	0.000	0.000	0.000	0.000
371	A	408	MET	0	0.012	0.009	58.342	-0.109	-0.109	0.000	0.000	0.000	0.000
372	A	409	ALA	0	-0.063	-0.023	55.848	-0.131	-0.131	0.000	0.000	0.000	0.000
373	A	410	GLU	-1	-0.823	-0.920	54.578	-5.630	-5.630	0.000	0.000	0.000	0.000
374	A	411	ALA	0	0.022	0.007	54.360	-0.119	-0.119	0.000	0.000	0.000	0.000
375	A	412	ARG	1	0.871	0.927	52.469	5.422	5.422	0.000	0.000	0.000	0.000
376	A	413	GLU	-1	-0.805	-0.877	48.614	-6.669	-6.669	0.000	0.000	0.000	0.000
377	A	414	MET	0	-0.038	-0.014	49.469	-0.174	-0.174	0.000	0.000	0.000	0.000
378	A	415	VAL	0	0.015	0.007	49.131	-0.105	-0.105	0.000	0.000	0.000	0.000
379	A	416	ARG	1	0.779	0.881	43.451	6.856	6.856	0.000	0.000	0.000	0.000
380	A	417	LYS	1	0.827	0.910	45.260	6.520	6.520	0.000	0.000	0.000	0.000
381	A	418	GLY	0	0.066	0.023	45.199	-0.138	-0.138	0.000	0.000	0.000	0.000
382	A	419	GLN	0	-0.003	0.003	42.668	0.064	0.064	0.000	0.000	0.000	0.000
383	A	420	LEU	0	-0.014	0.010	39.925	-0.157	-0.157	0.000	0.000	0.000	0.000
384	A	421	PHE	0	0.018	0.000	40.446	-0.222	-0.222	0.000	0.000	0.000	0.000
385	A	422	TRP	0	0.051	0.017	40.766	-0.222	-0.222	0.000	0.000	0.000	0.000
386	A	423	ASP	-1	-0.755	-0.880	38.117	-8.241	-8.241	0.000	0.000	0.000	0.000
387	A	424	TYR	0	-0.006	-0.025	35.031	-0.240	-0.240	0.000	0.000	0.000	0.000
388	A	425	VAL	0	-0.015	-0.015	35.897	-0.233	-0.233	0.000	0.000	0.000	0.000
389	A	426	SER	0	-0.095	-0.062	36.869	-0.151	-0.151	0.000	0.000	0.000	0.000
390	A	427	ALA	0	-0.024	-0.015	33.797	-0.142	-0.142	0.000	0.000	0.000	0.000
391	A	428	GLU	-1	-0.734	-0.819	31.403	-9.969	-9.969	0.000	0.000	0.000	0.000
392	A	429	ASN	0	-0.080	-0.061	29.106	0.311	0.311	0.000	0.000	0.000	0.000
393	A	430	SER	0	-0.078	-0.067	31.041	-0.009	-0.009	0.000	0.000	0.000	0.000
394	A	431	VAL	0	-0.004	-0.011	32.295	0.187	0.187	0.000	0.000	0.000	0.000
395	A	432	GLY	0	0.095	0.036	35.431	0.220	0.220	0.000	0.000	0.000	0.000
396	A	433	PHE	0	-0.034	-0.021	31.011	0.014	0.014	0.000	0.000	0.000	0.000
397	A	434	HIS	0	-0.052	-0.054	28.007	-0.329	-0.329	0.000	0.000	0.000	0.000
398	A	435	ASN	0	0.019	0.007	32.469	0.117	0.117	0.000	0.000	0.000	0.000
399	A	436	PRO	0	0.000	0.001	35.698	0.161	0.161	0.000	0.000	0.000	0.000
400	A	437	ALA	0	0.000	0.011	38.942	0.179	0.179	0.000	0.000	0.000	0.000
401	A	438	LYS	1	0.852	0.900	34.769	8.912	8.912	0.000	0.000	0.000	0.000
402	A	439	ALA	0	0.005	0.021	38.045	0.079	0.079	0.000	0.000	0.000	0.000
403	A	440	LEU	0	-0.009	-0.016	39.852	0.147	0.147	0.000	0.000	0.000	0.000
404	A	441	ASP	-1	-0.899	-0.935	43.097	-6.886	-6.886	0.000	0.000	0.000	0.000
405	A	442	THR	0	-0.020	-0.013	40.376	0.105	0.105	0.000	0.000	0.000	0.000
406	A	443	LEU	0	-0.042	-0.031	42.080	0.101	0.101	0.000	0.000	0.000	0.000
407	A	444	MET	0	-0.022	0.006	44.898	0.110	0.110	0.000	0.000	0.000	0.000
408	A	445	THR	0	0.068	0.029	46.050	0.135	0.135	0.000	0.000	0.000	0.000
409	A	446	SER	0	-0.059	-0.045	45.048	0.101	0.101	0.000	0.000	0.000	0.000
410	A	447	MET	0	-0.014	-0.005	47.146	0.132	0.132	0.000	0.000	0.000	0.000
411	A	448	GLU	-1	-0.896	-0.945	50.275	-5.998	-5.998	0.000	0.000	0.000	0.000
412	A	449	CYS	0	-0.062	-0.030	49.310	0.092	0.092	0.000	0.000	0.000	0.000
413	A	450	SER	0	-0.042	-0.038	49.449	0.060	0.060	0.000	0.000	0.000	0.000
414	A	451	GLN	0	-0.041	-0.046	52.038	0.045	0.045	0.000	0.000	0.000	0.000
415	A	452	LYS	1	0.911	0.976	54.603	5.555	5.555	0.000	0.000	0.000	0.000
416	A	453	ALA	0	0.000	-0.006	53.743	0.087	0.087	0.000	0.000	0.000	0.000
417	A	454	VAL	0	-0.026	-0.014	55.742	0.080	0.080	0.000	0.000	0.000	0.000
418	A	455	ASP	-1	-0.846	-0.896	58.003	-5.215	-5.215	0.000	0.000	0.000	0.000
419	A	456	LEU	0	-0.041	-0.013	57.021	0.090	0.090	0.000	0.000	0.000	0.000
420	A	457	ALA	0	0.025	-0.004	58.460	0.071	0.071	0.000	0.000	0.000	0.000
421	A	458	THR	0	-0.056	-0.042	60.531	0.083	0.083	0.000	0.000	0.000	0.000
422	A	459	GLU	-1	-0.891	-0.940	63.440	-4.840	-4.840	0.000	0.000	0.000	0.000
423	A	460	ALA	0	-0.011	-0.011	62.984	0.083	0.083	0.000	0.000	0.000	0.000
424	A	461	THR	0	-0.070	-0.054	64.309	0.060	0.060	0.000	0.000	0.000	0.000
425	A	462	ASP	-1	-0.818	-0.916	67.002	-4.412	-4.412	0.000	0.000	0.000	0.000
426	A	463	PHE	0	-0.056	-0.034	66.051	0.043	0.043	0.000	0.000	0.000	0.000
427	A	464	GLY	0	0.032	0.030	68.231	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	465	ILE	0	-0.037	-0.024	61.916	0.006	0.006	0.000	0.000	0.000	0.000
429	A	466	ALA	0	0.007	0.001	64.794	-0.065	-0.065	0.000	0.000	0.000	0.000
430	A	467	PRO	0	-0.021	-0.021	65.343	-0.044	-0.044	0.000	0.000	0.000	0.000
431	A	468	ALA	0	-0.009	0.004	63.771	-0.019	-0.019	0.000	0.000	0.000	0.000
432	A	469	LEU	0	-0.016	-0.007	59.181	-0.087	-0.087	0.000	0.000	0.000	0.000
433	A	470	ALA	0	0.003	0.000	61.357	-0.075	-0.075	0.000	0.000	0.000	0.000
434	A	471	GLY	0	-0.017	0.004	62.465	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	472	ASP	-1	-0.867	-0.940	57.175	-5.545	-5.545	0.000	0.000	0.000	0.000
436	A	473	ILE	0	0.046	0.020	53.993	0.036	0.036	0.000	0.000	0.000	0.000
437	A	474	LYS	1	0.838	0.920	52.475	5.778	5.778	0.000	0.000	0.000	0.000
438	A	475	LYS	1	0.858	0.921	55.729	5.208	5.208	0.000	0.000	0.000	0.000
439	A	476	LEU	0	0.004	0.021	58.873	0.027	0.027	0.000	0.000	0.000	0.000
440	A	477	VAL	0	-0.010	-0.004	53.009	-0.011	-0.011	0.000	0.000	0.000	0.000
441	A	478	PRO	0	0.033	0.033	54.073	-0.110	-0.110	0.000	0.000	0.000	0.000
442	A	479	PRO	0	-0.016	-0.006	49.091	-0.062	-0.062	0.000	0.000	0.000	0.000
443	A	480	ILE	0	-0.010	0.003	47.362	0.056	0.056	0.000	0.000	0.000	0.000
444	A	481	LEU	0	0.011	0.012	46.041	-0.157	-0.157	0.000	0.000	0.000	0.000
445	A	482	THR	0	-0.058	-0.043	45.478	-0.166	-0.166	0.000	0.000	0.000	0.000
446	A	483	LEU	0	0.059	0.024	45.020	0.145	0.145	0.000	0.000	0.000	0.000
447	A	484	SER	0	0.028	0.014	42.441	-0.122	-0.122	0.000	0.000	0.000	0.000
448	A	485	ARG	1	0.888	0.932	38.008	7.965	7.965	0.000	0.000	0.000	0.000
449	A	486	LYS	1	0.983	0.997	43.699	6.728	6.728	0.000	0.000	0.000	0.000
450	A	487	LEU	0	-0.032	-0.009	45.583	0.142	0.142	0.000	0.000	0.000	0.000
451	A	488	GLN	0	0.030	0.018	46.328	-0.009	-0.009	0.000	0.000	0.000	0.000
452	A	489	GLN	0	-0.023	-0.004	45.866	0.194	0.194	0.000	0.000	0.000	0.000
453	A	490	ASP	-1	-0.894	-0.939	50.137	-5.627	-5.627	0.000	0.000	0.000	0.000
454	A	491	PRO	0	0.019	-0.011	53.125	-0.018	-0.018	0.000	0.000	0.000	0.000
455	A	492	GLU	-1	-0.830	-0.887	56.002	-5.139	-5.139	0.000	0.000	0.000	0.000
456	A	493	PHE	0	0.020	0.006	49.455	-0.011	-0.011	0.000	0.000	0.000	0.000
457	A	494	LEU	0	-0.022	-0.009	50.206	-0.017	-0.017	0.000	0.000	0.000	0.000
458	A	495	LYS	1	0.821	0.896	54.000	5.189	5.189	0.000	0.000	0.000	0.000
459	A	496	GLN	0	0.000	0.006	54.800	0.070	0.070	0.000	0.000	0.000	0.000
460	A	497	ASN	0	0.008	-0.003	53.109	0.004	0.004	0.000	0.000	0.000	0.000
461	A	498	PRO	0	0.007	-0.002	55.379	-0.021	-0.021	0.000	0.000	0.000	0.000
462	A	499	TRP	0	-0.018	-0.030	49.814	-0.084	-0.084	0.000	0.000	0.000	0.000
463	A	500	THR	0	-0.001	-0.019	49.963	-0.069	-0.069	0.000	0.000	0.000	0.000
464	A	501	ARG	1	0.870	0.945	52.138	5.188	5.188	0.000	0.000	0.000	0.000
465	A	502	LEU	0	-0.024	0.000	53.356	0.081	0.081	0.000	0.000	0.000	0.000
466	A	503	LEU	0	-0.043	-0.012	48.046	-0.083	-0.083	0.000	0.000	0.000	0.000
467	A	504	PRO	0	0.005	0.001	49.831	0.091	0.091	0.000	0.000	0.000	0.000
468	A	505	ALA	0	0.031	0.022	50.618	-0.119	-0.119	0.000	0.000	0.000	0.000
469	A	506	LEU	0	-0.058	-0.029	45.407	-0.006	-0.006	0.000	0.000	0.000	0.000
470	A	507	PRO	0	0.020	-0.006	48.082	0.091	0.091	0.000	0.000	0.000	0.000
471	A	508	LYS	1	0.935	0.976	48.805	5.885	5.885	0.000	0.000	0.000	0.000
472	A	509	ALA	0	0.001	0.004	45.682	0.026	0.026	0.000	0.000	0.000	0.000
473	A	510	GLU	-1	-0.881	-0.939	44.921	-6.546	-6.546	0.000	0.000	0.000	0.000
474	A	511	GLN	0	-0.110	-0.066	37.769	0.075	0.075	0.000	0.000	0.000	0.000
475	A	512	VAL	0	0.024	0.025	37.936	-0.016	-0.016	0.000	0.000	0.000	0.000
476	A	513	TRP	0	-0.053	-0.042	31.215	-0.277	-0.277	0.000	0.000	0.000	0.000
477	A	514	GLU	-1	-0.903	-0.951	34.825	-8.033	-8.033	0.000	0.000	0.000	0.000
478	A	515	GLY	0	0.042	0.033	30.730	-0.183	-0.183	0.000	0.000	0.000	0.000
479	A	516	GLN	0	-0.058	-0.062	24.299	-0.141	-0.141	0.000	0.000	0.000	0.000
480	A	517	ASP	-1	-0.819	-0.883	29.529	-9.655	-9.655	0.000	0.000	0.000	0.000
481	A	518	ARG	1	0.878	0.931	32.723	8.856	8.856	0.000	0.000	0.000	0.000
482	A	519	ALA	-1	-0.884	-0.936	35.396	-7.590	-7.590	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:THR)