FMO DATABASE

FMODB ID: KV2K3

Calculation Name: 2B1X-A-Xray547

Preferred Name:

Target Type:

Ligand Name: (4s)-2-methyl-2,4-pentanediol | fe2/s2 (inorganic) cluster | fe (iii) ion

Ligand 3-letter code: MPD | FES | FE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2B1X

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X3R9

Base Structure: X-ray

Registration Date: 2025-10-05

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	441
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8312244.610699
FMO2-HF: Nuclear repulsion	8135854.279676
FMO2-HF: Total energy	-176390.331024
FMO2-MP2: Total energy	-176900.633741

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-277.714	-271.884	2.077	-3.487	-4.419	-0.035

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.795 / q_NPA : 0.893

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	3	SER	0	-0.046	-0.056	2.523	-10.053	-6.251	2.047	-2.790	-3.059	-0.031
4	A	4	ASN	0	-0.021	-0.019	4.456	-2.318	-2.102	-0.001	-0.011	-0.204	0.000
7	A	7	ARG	1	0.846	0.911	3.169	50.379	50.826	0.013	-0.077	-0.383	0.000
36	A	36	VAL	0	-0.029	-0.020	4.653	-2.342	-2.281	-0.001	-0.011	-0.048	0.000
40	A	40	ARG	1	0.783	0.866	3.428	51.728	52.287	0.015	-0.275	-0.299	-0.002
438	A	438	GLU	-1	-0.815	-0.881	3.696	-63.990	-63.245	0.004	-0.323	-0.426	-0.002
5	A	5	GLU	-1	-0.869	-0.939	5.875	-26.926	-26.926	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.025	0.035	7.321	2.809	2.809	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.006	-0.016	8.146	1.883	1.883	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.038	-0.024	10.825	2.494	2.494	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.018	0.005	9.086	1.699	1.699	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.005	-0.011	10.284	1.059	1.059	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.802	0.906	13.810	16.384	16.384	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.056	0.007	16.085	1.025	1.025	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.013	-0.005	14.670	0.864	0.864	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.027	-0.002	17.550	1.116	1.116	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.805	-0.892	20.178	-14.367	-14.367	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.007	0.013	19.983	0.842	0.842	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.003	-0.007	22.569	1.064	1.064	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.025	-0.013	23.687	0.614	0.614	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.912	-0.961	25.094	-11.253	-11.253	0.000	0.000	0.000	0.000
21	A	21	TRP	0	-0.059	-0.018	25.961	0.536	0.536	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.007	-0.001	24.264	0.139	0.139	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.049	0.014	18.835	-0.477	-0.477	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.002	0.016	16.918	0.388	0.388	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.052	0.016	18.822	-0.646	-0.646	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.026	-0.027	15.252	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.024	0.001	14.873	-0.969	-0.969	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.013	0.004	16.520	-0.187	-0.187	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.007	-0.019	18.099	-0.600	-0.600	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.793	-0.911	12.458	-23.879	-23.879	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.012	0.001	12.410	-0.533	-0.533	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.748	-0.821	5.703	-47.945	-47.945	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.017	-0.005	8.574	-3.001	-3.001	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.020	0.010	10.654	-1.092	-1.092	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.862	-0.923	8.069	-28.735	-28.735	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.708	-0.837	7.106	-20.032	-20.032	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.766	0.847	10.222	26.729	26.729	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.946	-0.969	5.340	-51.574	-51.574	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.012	0.020	9.676	2.105	2.105	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.017	-0.020	13.092	1.343	1.343	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.011	0.007	12.043	1.419	1.419	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.077	-0.059	9.621	0.568	0.568	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.003	0.009	14.675	1.271	1.271	0.000	0.000	0.000	0.000
46	A	46	TRP	0	-0.078	-0.036	17.402	0.243	0.243	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.007	-0.003	18.990	0.133	0.133	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.000	0.004	21.866	0.383	0.383	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.043	-0.019	23.290	-0.207	-0.207	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.038	0.001	26.883	0.174	0.174	0.000	0.000	0.000	0.000
51	A	51	HIS	0	0.093	0.080	30.717	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.802	-0.906	33.955	-8.810	-8.810	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.067	-0.049	36.056	0.213	0.213	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.735	-0.842	33.144	-9.536	-9.536	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.081	-0.026	33.641	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.020	0.027	37.544	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.905	-0.954	40.921	-6.997	-6.997	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.825	0.906	40.489	7.216	7.216	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.025	0.013	39.410	0.163	0.163	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.804	-0.873	38.410	-7.974	-7.974	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.039	-0.048	33.568	-0.198	-0.198	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.031	0.014	31.021	0.170	0.170	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.073	-0.034	27.701	-0.287	-0.287	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.747	0.835	26.244	10.467	10.467	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.013	-0.003	21.583	0.074	0.074	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.027	0.026	16.829	0.241	0.241	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.037	0.022	15.583	-0.956	-0.956	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.810	-0.895	15.397	-19.354	-19.354	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.941	-0.946	16.198	-17.511	-17.511	0.000	0.000	0.000	0.000
70	A	70	GLN	0	0.029	0.021	19.189	0.729	0.729	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.025	-0.013	19.915	0.132	0.132	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.057	-0.024	25.235	0.311	0.311	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.034	0.020	27.668	-0.153	-0.153	0.000	0.000	0.000	0.000
74	A	74	CYS	0	-0.052	-0.028	30.093	0.301	0.301	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.894	0.967	33.697	8.218	8.218	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.737	-0.850	35.790	-8.458	-8.458	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.825	-0.934	37.689	-7.433	-7.433	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.054	-0.012	39.878	0.245	0.245	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.046	-0.030	39.862	0.188	0.188	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.869	-0.915	33.705	-9.322	-9.322	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.020	0.011	31.229	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.717	0.838	30.859	9.191	9.191	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.088	0.035	27.091	0.044	0.044	0.000	0.000	0.000	0.000
84	A	84	HIS	0	-0.090	-0.042	26.636	-0.568	-0.568	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.046	0.023	20.674	0.059	0.059	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.035	-0.046	24.404	0.756	0.756	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.006	-0.005	23.799	-0.032	-0.032	0.000	0.000	0.000	0.000
88	A	88	CYS	0	-0.108	-0.027	25.803	0.186	0.186	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.850	0.915	25.464	11.596	11.596	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.021	0.004	27.465	-0.152	-0.152	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.856	0.894	27.168	10.552	10.552	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.071	0.047	24.898	-0.036	-0.036	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.027	0.001	25.625	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	94	GLN	0	0.003	0.004	27.300	0.363	0.363	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.055	-0.033	29.073	0.404	0.404	0.000	0.000	0.000	0.000
96	A	96	CYS	0	-0.014	0.011	31.071	0.459	0.459	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.928	0.961	31.052	8.983	8.983	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.011	0.021	32.890	0.096	0.096	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.837	-0.924	31.473	-9.971	-9.971	0.000	0.000	0.000	0.000
100	A	100	MET	0	0.005	0.005	32.831	-0.227	-0.227	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.026	-0.008	35.466	0.147	0.147	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.037	-0.029	38.386	-0.028	-0.028	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.054	-0.043	37.561	0.173	0.173	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.113	0.080	39.153	-0.190	-0.190	0.000	0.000	0.000	0.000
105	A	105	HIS	0	-0.136	-0.077	38.203	-0.153	-0.153	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.066	0.057	33.941	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.908	0.947	35.989	7.839	7.839	0.000	0.000	0.000	0.000
108	A	108	CYS	0	0.021	0.022	32.756	-0.156	-0.156	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.006	-0.022	33.390	0.228	0.228	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.035	0.018	30.629	0.087	0.087	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.021	0.004	32.411	0.045	0.045	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.042	0.025	36.595	0.168	0.168	0.000	0.000	0.000	0.000
113	A	113	TRP	0	-0.021	-0.014	31.417	0.093	0.093	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.045	-0.021	35.956	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.011	-0.015	30.901	-0.058	-0.058	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.055	0.034	35.830	0.096	0.096	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.001	-0.018	35.111	-0.343	-0.343	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.023	-0.001	34.377	-0.252	-0.252	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.035	0.019	31.743	-0.250	-0.250	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.048	-0.025	32.154	-0.210	-0.210	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.047	-0.018	32.847	0.218	0.218	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.013	-0.001	35.173	0.129	0.129	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.019	-0.013	38.595	0.240	0.240	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.012	-0.001	36.414	-0.202	-0.202	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.013	-0.007	38.755	0.227	0.227	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.033	0.010	40.296	-0.136	-0.136	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.017	0.019	40.361	-0.045	-0.045	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.930	0.974	41.408	6.923	6.923	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.878	-0.957	43.993	-6.895	-6.895	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.029	0.000	39.935	0.016	0.016	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.003	-0.006	34.520	-0.107	-0.107	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.068	0.045	39.552	-0.079	-0.079	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.094	-0.062	41.652	0.037	0.037	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.014	-0.009	38.209	-0.080	-0.080	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.035	-0.003	33.165	-0.209	-0.209	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.884	0.932	33.292	9.571	9.571	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.914	0.943	33.808	7.854	7.854	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.040	0.027	33.279	-0.232	-0.232	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.803	-0.877	29.521	-10.159	-10.159	0.000	0.000	0.000	0.000
140	A	140	TRP	0	-0.074	-0.053	26.304	-0.660	-0.660	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.099	0.047	30.169	0.339	0.339	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.004	0.004	28.094	-0.398	-0.398	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.948	0.975	18.068	15.857	15.857	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.029	0.016	24.807	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	MET	0	-0.001	0.022	21.562	-0.791	-0.791	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.100	-0.040	18.426	0.504	0.504	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.010	0.010	20.824	0.957	0.957	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.020	-0.011	22.929	-0.232	-0.232	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.007	0.005	26.015	0.282	0.282	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.042	-0.041	28.562	-0.127	-0.127	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.016	-0.034	31.089	0.046	0.046	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.798	0.880	32.693	8.434	8.434	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.025	0.028	35.366	0.135	0.135	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.037	-0.011	30.372	-0.046	-0.046	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.015	0.007	28.275	-0.176	-0.176	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.044	0.001	24.556	-0.231	-0.231	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.005	-0.011	23.259	0.336	0.336	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.012	0.007	18.106	-0.582	-0.582	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.015	-0.008	14.633	0.715	0.715	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.757	-0.867	15.014	-19.613	-19.613	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.074	-0.030	16.724	1.045	1.045	0.000	0.000	0.000	0.000
162	A	162	HIS	1	0.739	0.839	17.070	17.403	17.403	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.091	0.073	18.488	-0.080	-0.080	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.855	-0.924	19.507	-13.970	-13.970	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.031	-0.044	22.394	0.048	0.048	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.020	0.010	24.890	-0.099	-0.099	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.848	-0.941	26.402	-9.777	-9.777	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.837	-0.887	25.781	-11.202	-11.202	0.000	0.000	0.000	0.000
169	A	169	TYR	0	-0.063	-0.056	19.637	-0.427	-0.427	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.010	0.010	24.416	-0.169	-0.169	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.016	0.010	27.338	0.090	0.090	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.829	-0.938	28.890	-9.792	-9.792	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.029	-0.014	28.154	0.319	0.319	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.814	0.907	30.771	10.407	10.407	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.032	0.029	33.455	0.204	0.204	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.064	-0.002	33.667	0.351	0.351	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.031	-0.011	30.244	0.078	0.078	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.758	-0.855	34.840	-8.535	-8.535	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.020	0.024	38.195	0.172	0.172	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.029	-0.015	35.971	0.157	0.157	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.056	-0.038	33.689	0.066	0.066	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.838	-0.899	38.412	-7.801	-7.801	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.820	0.903	40.985	7.875	7.875	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.041	0.019	44.184	0.101	0.101	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.829	-0.904	45.053	-6.730	-6.730	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.039	-0.001	46.276	-0.087	-0.087	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.038	0.023	42.450	-0.168	-0.168	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.004	0.000	37.742	0.112	0.112	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.078	-0.043	40.306	0.123	0.123	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.043	0.022	35.420	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.036	-0.010	38.780	0.192	0.192	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.028	-0.012	40.377	-0.061	-0.061	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.001	-0.010	36.221	-0.093	-0.093	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.033	0.001	32.084	0.125	0.125	0.000	0.000	0.000	0.000
195	A	195	GLN	0	0.029	0.024	34.505	-0.104	-0.104	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.796	0.864	27.834	10.554	10.554	0.000	0.000	0.000	0.000
197	A	197	TRP	0	-0.003	-0.001	30.403	0.295	0.295	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.023	-0.012	26.050	-0.372	-0.372	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.010	0.007	26.747	0.453	0.453	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.847	-0.878	25.272	-11.733	-11.733	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.050	-0.006	24.555	0.168	0.168	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.007	-0.003	17.298	-0.109	-0.109	0.000	0.000	0.000	0.000
203	A	203	TRP	0	-0.023	-0.053	16.229	1.064	1.064	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.826	0.904	15.886	19.958	19.958	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.020	-0.001	21.205	0.455	0.455	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.052	0.028	24.566	0.501	0.501	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.017	-0.006	22.776	0.368	0.368	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.845	-0.901	23.928	-12.409	-12.409	0.000	0.000	0.000	0.000
209	A	209	ASN	0	0.025	-0.010	25.590	0.605	0.605	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.046	-0.002	28.570	0.428	0.428	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.042	0.018	25.590	0.353	0.353	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.010	-0.008	28.599	0.238	0.238	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.841	-0.892	30.761	-9.645	-9.645	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.057	0.035	32.491	0.126	0.126	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.003	0.002	34.501	0.361	0.361	0.000	0.000	0.000	0.000
216	A	216	HIS	1	0.755	0.870	33.933	9.850	9.850	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.003	0.000	36.095	0.101	0.101	0.000	0.000	0.000	0.000
218	A	218	MET	0	-0.030	-0.005	39.055	0.240	0.240	0.000	0.000	0.000	0.000
219	A	219	MET	0	-0.060	-0.025	38.764	0.244	0.244	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.043	-0.026	35.483	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	221	HIS	0	0.025	0.014	36.457	0.224	0.224	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.834	0.913	40.978	7.133	7.133	0.000	0.000	0.000	0.000
223	A	223	SER	0	0.033	0.013	42.432	0.225	0.225	0.000	0.000	0.000	0.000
224	A	224	MET	0	0.040	0.021	42.491	0.248	0.248	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.044	-0.010	44.274	0.147	0.147	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.891	-0.929	46.866	-6.527	-6.527	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.062	-0.030	47.483	0.176	0.176	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.015	-0.005	49.690	0.094	0.094	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.051	-0.020	46.050	0.034	0.034	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.007	0.008	43.478	-0.131	-0.131	0.000	0.000	0.000	0.000
231	A	231	PRO	0	-0.004	-0.008	43.472	0.179	0.179	0.000	0.000	0.000	0.000
232	A	232	PRO	0	0.004	0.004	46.068	-0.072	-0.072	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.861	-0.927	48.228	-6.703	-6.703	0.000	0.000	0.000	0.000
234	A	234	PRO	0	0.001	-0.021	45.135	-0.158	-0.158	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.018	-0.011	43.923	-0.229	-0.229	0.000	0.000	0.000	0.000
236	A	236	PHE	0	0.002	0.003	40.037	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.054	0.026	39.360	0.040	0.040	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.016	-0.014	40.989	-0.136	-0.136	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.049	-0.011	43.177	0.132	0.132	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.037	0.003	41.156	0.032	0.032	0.000	0.000	0.000	0.000
241	A	241	GLU	0	-0.064	-0.034	37.940	0.085	0.085	0.000	0.000	0.000	0.000
242	A	242	HIS	0	-0.012	0.012	31.417	-0.457	-0.457	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.008	-0.011	32.612	0.043	0.043	0.000	0.000	0.000	0.000
244	A	244	HIS	1	0.826	0.902	26.703	11.047	11.047	0.000	0.000	0.000	0.000
245	A	245	THR	0	-0.008	-0.005	26.966	0.380	0.380	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.038	0.025	24.443	-0.394	-0.394	0.000	0.000	0.000	0.000
247	A	247	HIS	1	0.827	0.902	20.315	14.352	14.352	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.043	0.027	21.345	-0.269	-0.269	0.000	0.000	0.000	0.000
249	A	249	HIS	0	-0.024	-0.011	22.189	0.243	0.243	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.018	-0.002	25.576	0.115	0.115	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.014	-0.012	28.675	-0.105	-0.105	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.035	0.033	32.099	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	ILE	0	-0.035	-0.011	35.207	0.023	0.023	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.004	-0.002	38.792	0.074	0.074	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.071	0.044	41.797	0.028	0.028	0.000	0.000	0.000	0.000
256	A	256	PRO	0	-0.023	-0.006	45.581	-0.052	-0.052	0.000	0.000	0.000	0.000
257	A	257	PRO	0	0.009	0.007	48.735	0.004	0.004	0.000	0.000	0.000	0.000
258	A	258	PRO	0	0.015	-0.014	50.401	0.103	0.103	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.058	-0.017	53.397	0.117	0.117	0.000	0.000	0.000	0.000
260	A	260	MET	0	-0.056	-0.025	50.438	0.058	0.058	0.000	0.000	0.000	0.000
261	A	261	PRO	0	-0.005	0.009	53.255	-0.091	-0.091	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.013	-0.008	49.400	0.019	0.019	0.000	0.000	0.000	0.000
263	A	263	PRO	0	-0.041	-0.028	52.235	0.043	0.043	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.815	-0.891	50.907	-6.206	-6.206	0.000	0.000	0.000	0.000
265	A	265	PHE	0	-0.014	0.001	47.369	0.004	0.004	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.058	-0.015	42.357	-0.111	-0.111	0.000	0.000	0.000	0.000
267	A	267	GLY	0	-0.018	-0.015	47.515	0.015	0.015	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.042	-0.014	45.175	0.033	0.033	0.000	0.000	0.000	0.000
269	A	269	PRO	0	-0.030	-0.017	49.508	0.119	0.119	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.869	-0.938	51.971	-5.840	-5.840	0.000	0.000	0.000	0.000
271	A	271	ASN	0	-0.015	-0.017	51.898	0.015	0.015	0.000	0.000	0.000	0.000
272	A	272	ILE	0	0.006	-0.004	47.059	-0.082	-0.082	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.011	0.008	49.144	-0.120	-0.120	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.940	-0.979	51.276	-5.806	-5.806	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.927	-0.953	48.570	-6.534	-6.534	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.006	0.000	46.084	-0.115	-0.115	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.904	-0.970	47.550	-6.221	-6.221	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.791	0.894	50.155	6.306	6.306	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.742	0.847	42.860	7.253	7.253	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.039	-0.001	42.056	-0.183	-0.183	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.028	-0.040	42.952	0.122	0.122	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.028	-0.004	45.438	-0.019	-0.019	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.858	-0.910	43.176	-7.112	-7.112	0.000	0.000	0.000	0.000
284	A	284	GLN	0	-0.032	-0.015	39.182	0.082	0.082	0.000	0.000	0.000	0.000
285	A	285	VAL	0	-0.009	0.006	43.103	-0.032	-0.032	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.824	-0.902	46.549	-6.418	-6.418	0.000	0.000	0.000	0.000
287	A	287	ILE	0	-0.052	-0.014	40.422	-0.026	-0.026	0.000	0.000	0.000	0.000
288	A	288	PHE	0	0.004	-0.003	42.565	-0.061	-0.061	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.750	0.856	44.523	6.288	6.288	0.000	0.000	0.000	0.000
290	A	290	PRO	0	-0.015	-0.010	45.951	0.104	0.104	0.000	0.000	0.000	0.000
291	A	291	THR	0	-0.040	-0.025	42.159	-0.104	-0.104	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.022	-0.018	44.346	0.140	0.140	0.000	0.000	0.000	0.000
293	A	293	PHE	0	-0.040	-0.039	39.849	-0.045	-0.045	0.000	0.000	0.000	0.000
294	A	294	ILE	0	0.041	0.028	35.710	-0.025	-0.025	0.000	0.000	0.000	0.000
295	A	295	HIS	1	0.762	0.877	32.371	9.593	9.593	0.000	0.000	0.000	0.000
296	A	296	GLY	0	0.069	0.029	30.803	0.049	0.049	0.000	0.000	0.000	0.000
297	A	297	THR	0	-0.068	-0.036	24.511	0.149	0.149	0.000	0.000	0.000	0.000
298	A	298	VAL	0	-0.003	0.011	24.831	-0.021	-0.021	0.000	0.000	0.000	0.000
299	A	299	PHE	0	0.013	0.026	16.718	-0.381	-0.381	0.000	0.000	0.000	0.000
300	A	300	PRO	0	-0.045	0.002	18.052	0.179	0.179	0.000	0.000	0.000	0.000
301	A	301	ASN	0	0.046	-0.034	20.163	0.331	0.331	0.000	0.000	0.000	0.000
302	A	302	LEU	0	0.008	0.027	22.432	0.365	0.365	0.000	0.000	0.000	0.000
303	A	303	SER	0	-0.007	-0.007	25.955	-0.142	-0.142	0.000	0.000	0.000	0.000
304	A	304	ILE	0	-0.015	-0.019	28.628	0.213	0.213	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.052	0.020	32.296	-0.065	-0.065	0.000	0.000	0.000	0.000
306	A	306	ASN	0	-0.029	-0.016	35.477	0.127	0.127	0.000	0.000	0.000	0.000
307	A	307	PHE	0	0.017	0.003	35.715	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	308	LEU	0	0.029	0.031	41.435	0.102	0.102	0.000	0.000	0.000	0.000
309	A	309	MET	0	0.007	0.007	40.853	-0.046	-0.046	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.018	0.042	45.903	0.107	0.107	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.832	0.901	47.153	6.044	6.044	0.000	0.000	0.000	0.000
312	A	312	ASP	-1	-0.824	-0.910	48.384	-6.264	-6.264	0.000	0.000	0.000	0.000
313	A	313	HIS	0	0.046	0.023	50.242	-0.069	-0.069	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.083	-0.037	52.189	0.129	0.129	0.000	0.000	0.000	0.000
315	A	315	SER	0	-0.081	-0.053	51.943	0.132	0.132	0.000	0.000	0.000	0.000
316	A	316	ALA	0	-0.007	-0.004	52.398	-0.077	-0.077	0.000	0.000	0.000	0.000
317	A	317	PRO	0	-0.022	-0.014	48.753	-0.054	-0.054	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.002	-0.006	48.353	0.072	0.072	0.000	0.000	0.000	0.000
319	A	319	ALA	0	0.069	0.043	44.796	-0.139	-0.139	0.000	0.000	0.000	0.000
320	A	320	PHE	0	0.008	0.027	38.912	0.019	0.019	0.000	0.000	0.000	0.000
321	A	321	LEU	0	0.001	0.020	36.118	-0.119	-0.119	0.000	0.000	0.000	0.000
322	A	322	THR	0	-0.056	-0.031	35.053	-0.045	-0.045	0.000	0.000	0.000	0.000
323	A	323	LEU	0	0.049	0.031	31.419	-0.152	-0.152	0.000	0.000	0.000	0.000
324	A	324	ARG	1	0.731	0.815	29.587	10.090	10.090	0.000	0.000	0.000	0.000
325	A	325	LEU	0	-0.002	0.016	24.147	-0.233	-0.233	0.000	0.000	0.000	0.000
326	A	326	TRP	0	0.006	0.005	23.131	0.283	0.283	0.000	0.000	0.000	0.000
327	A	327	HIS	0	-0.010	0.001	20.533	-0.678	-0.678	0.000	0.000	0.000	0.000
328	A	328	PRO	0	0.015	0.013	17.043	0.339	0.339	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.053	-0.041	19.212	0.142	0.142	0.000	0.000	0.000	0.000
330	A	330	GLY	0	-0.012	-0.006	16.970	-0.147	-0.147	0.000	0.000	0.000	0.000
331	A	331	PRO	0	-0.023	0.005	15.252	0.122	0.122	0.000	0.000	0.000	0.000
332	A	332	ASP	-1	-0.888	-0.960	16.925	-15.021	-15.021	0.000	0.000	0.000	0.000
333	A	333	LYS	1	0.892	0.962	20.171	14.186	14.186	0.000	0.000	0.000	0.000
334	A	334	MET	0	0.026	0.030	20.713	-0.783	-0.783	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.818	-0.903	23.084	-11.179	-11.179	0.000	0.000	0.000	0.000
336	A	336	VAL	0	0.001	0.013	25.439	-0.314	-0.314	0.000	0.000	0.000	0.000
337	A	337	MET	0	-0.034	-0.020	25.399	0.390	0.390	0.000	0.000	0.000	0.000
338	A	338	SER	0	0.010	0.019	29.539	0.010	0.010	0.000	0.000	0.000	0.000
339	A	339	PHE	0	-0.008	-0.013	29.616	0.262	0.262	0.000	0.000	0.000	0.000
340	A	340	PHE	0	0.045	0.034	34.753	-0.024	-0.024	0.000	0.000	0.000	0.000
341	A	341	LEU	0	-0.028	-0.033	35.169	-0.042	-0.042	0.000	0.000	0.000	0.000
342	A	342	VAL	0	0.021	0.015	39.526	0.091	0.091	0.000	0.000	0.000	0.000
343	A	343	GLU	-1	-0.764	-0.873	42.925	-7.508	-7.508	0.000	0.000	0.000	0.000
344	A	344	LYS	1	0.780	0.881	41.947	7.669	7.669	0.000	0.000	0.000	0.000
345	A	345	ASP	-1	-0.866	-0.939	46.510	-6.436	-6.436	0.000	0.000	0.000	0.000
346	A	346	ALA	0	0.017	0.029	48.263	0.133	0.133	0.000	0.000	0.000	0.000
347	A	347	PRO	0	0.015	-0.004	50.064	0.017	0.017	0.000	0.000	0.000	0.000
348	A	348	ASP	-1	-0.833	-0.926	51.235	-6.316	-6.316	0.000	0.000	0.000	0.000
349	A	349	TRP	0	-0.026	-0.021	51.618	-0.095	-0.095	0.000	0.000	0.000	0.000
350	A	350	PHE	0	0.045	0.025	46.696	-0.034	-0.034	0.000	0.000	0.000	0.000
351	A	351	LYS	1	0.854	0.934	47.381	6.477	6.477	0.000	0.000	0.000	0.000
352	A	352	ASP	-1	-0.841	-0.913	47.161	-6.582	-6.582	0.000	0.000	0.000	0.000
353	A	353	GLU	-1	-0.823	-0.899	48.466	-6.292	-6.292	0.000	0.000	0.000	0.000
354	A	354	SER	0	-0.001	-0.010	44.936	-0.155	-0.155	0.000	0.000	0.000	0.000
355	A	355	TYR	0	0.000	-0.002	42.883	-0.104	-0.104	0.000	0.000	0.000	0.000
356	A	356	LYS	1	0.750	0.862	44.271	6.389	6.389	0.000	0.000	0.000	0.000
357	A	357	SER	0	0.036	-0.017	45.337	-0.013	-0.013	0.000	0.000	0.000	0.000
358	A	358	TYR	0	-0.012	0.018	35.809	-0.050	-0.050	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.011	-0.001	41.141	-0.100	-0.100	0.000	0.000	0.000	0.000
360	A	360	ARG	1	0.861	0.924	42.151	6.687	6.687	0.000	0.000	0.000	0.000
361	A	361	THR	0	-0.064	-0.029	41.436	-0.065	-0.065	0.000	0.000	0.000	0.000
362	A	362	PHE	0	0.013	-0.016	35.127	-0.197	-0.197	0.000	0.000	0.000	0.000
363	A	363	GLY	0	0.030	0.010	35.524	0.178	0.178	0.000	0.000	0.000	0.000
364	A	364	ILE	0	-0.048	-0.030	34.964	0.057	0.057	0.000	0.000	0.000	0.000
365	A	365	SER	0	-0.036	-0.022	36.406	0.024	0.024	0.000	0.000	0.000	0.000
366	A	366	GLY	0	-0.007	0.016	38.588	0.228	0.228	0.000	0.000	0.000	0.000
367	A	367	GLY	0	-0.019	-0.030	39.194	-0.141	-0.141	0.000	0.000	0.000	0.000
368	A	368	PHE	0	-0.023	-0.020	38.094	0.092	0.092	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.694	-0.820	32.726	-9.906	-9.906	0.000	0.000	0.000	0.000
370	A	370	GLN	0	-0.046	-0.031	34.377	-0.218	-0.218	0.000	0.000	0.000	0.000
371	A	371	ASP	-1	-0.852	-0.926	35.586	-8.390	-8.390	0.000	0.000	0.000	0.000
372	A	372	ASP	-1	-0.847	-0.930	32.278	-9.657	-9.657	0.000	0.000	0.000	0.000
373	A	373	ALA	0	-0.015	-0.007	30.771	-0.400	-0.400	0.000	0.000	0.000	0.000
374	A	374	GLU	-1	-0.849	-0.911	30.721	-9.979	-9.979	0.000	0.000	0.000	0.000
375	A	375	ASN	0	-0.008	-0.008	31.595	-0.171	-0.171	0.000	0.000	0.000	0.000
376	A	376	TRP	0	0.021	0.011	26.835	-0.421	-0.421	0.000	0.000	0.000	0.000
377	A	377	ARG	1	0.783	0.857	26.632	9.759	9.759	0.000	0.000	0.000	0.000
378	A	378	SER	0	-0.043	-0.011	27.663	-0.360	-0.360	0.000	0.000	0.000	0.000
379	A	379	ILE	0	0.012	0.001	24.865	-0.251	-0.251	0.000	0.000	0.000	0.000
380	A	380	THR	0	0.003	0.005	21.920	-0.670	-0.670	0.000	0.000	0.000	0.000
381	A	381	ARG	1	0.936	0.977	23.489	10.300	10.300	0.000	0.000	0.000	0.000
382	A	382	VAL	0	-0.044	-0.021	25.164	-0.246	-0.246	0.000	0.000	0.000	0.000
383	A	383	MET	0	-0.011	0.004	21.517	0.053	0.053	0.000	0.000	0.000	0.000
384	A	384	GLY	0	0.033	0.029	20.312	-0.892	-0.892	0.000	0.000	0.000	0.000
385	A	385	GLY	0	-0.070	-0.035	20.322	-0.437	-0.437	0.000	0.000	0.000	0.000
386	A	386	GLN	0	-0.003	-0.020	19.074	-0.575	-0.575	0.000	0.000	0.000	0.000
387	A	387	PHE	0	-0.001	0.002	19.962	-0.264	-0.264	0.000	0.000	0.000	0.000
388	A	388	ALA	0	0.054	0.036	22.427	-0.053	-0.053	0.000	0.000	0.000	0.000
389	A	389	LYS	1	0.818	0.900	15.911	18.828	18.828	0.000	0.000	0.000	0.000
390	A	390	THR	0	-0.093	-0.058	18.188	-0.441	-0.441	0.000	0.000	0.000	0.000
391	A	391	GLY	0	0.029	0.034	19.829	0.163	0.163	0.000	0.000	0.000	0.000
392	A	392	GLU	-1	-0.972	-0.988	21.281	-13.458	-13.458	0.000	0.000	0.000	0.000
393	A	393	LEU	0	-0.014	-0.005	21.701	0.556	0.556	0.000	0.000	0.000	0.000
394	A	394	ASN	0	-0.045	-0.046	24.836	-0.073	-0.073	0.000	0.000	0.000	0.000
395	A	395	TYR	0	-0.003	-0.021	23.246	-0.202	-0.202	0.000	0.000	0.000	0.000
396	A	396	GLN	0	-0.003	-0.013	28.168	0.352	0.352	0.000	0.000	0.000	0.000
397	A	397	MET	0	-0.048	0.001	30.974	0.459	0.459	0.000	0.000	0.000	0.000
398	A	398	GLY	0	0.063	0.021	33.340	-0.074	-0.074	0.000	0.000	0.000	0.000
399	A	399	ARG	1	0.873	0.934	29.335	10.592	10.592	0.000	0.000	0.000	0.000
400	A	400	GLY	0	-0.062	-0.035	33.514	0.188	0.188	0.000	0.000	0.000	0.000
401	A	401	VAL	0	-0.080	-0.045	36.197	0.280	0.280	0.000	0.000	0.000	0.000
402	A	402	LEU	0	-0.046	-0.008	32.721	0.161	0.161	0.000	0.000	0.000	0.000
403	A	403	GLU	-1	-0.937	-0.961	35.937	-7.983	-7.983	0.000	0.000	0.000	0.000
404	A	404	PRO	0	-0.023	-0.023	34.553	0.083	0.083	0.000	0.000	0.000	0.000
405	A	405	ASP	-1	-0.781	-0.880	37.147	-7.410	-7.410	0.000	0.000	0.000	0.000
406	A	406	PRO	0	-0.075	-0.032	40.096	-0.058	-0.058	0.000	0.000	0.000	0.000
407	A	407	ASN	0	-0.091	-0.057	42.104	0.249	0.249	0.000	0.000	0.000	0.000
408	A	408	TRP	0	-0.002	0.004	37.683	0.185	0.185	0.000	0.000	0.000	0.000
409	A	409	THR	0	-0.002	-0.010	41.072	-0.092	-0.092	0.000	0.000	0.000	0.000
410	A	410	GLY	0	0.016	0.019	38.567	0.045	0.045	0.000	0.000	0.000	0.000
411	A	411	PRO	0	-0.055	-0.009	34.173	-0.038	-0.038	0.000	0.000	0.000	0.000
412	A	412	GLY	0	0.039	0.031	31.499	-0.063	-0.063	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.853	-0.894	29.733	-10.430	-10.430	0.000	0.000	0.000	0.000
414	A	414	ALA	0	0.030	0.015	32.459	-0.179	-0.179	0.000	0.000	0.000	0.000
415	A	415	TYR	0	-0.043	-0.048	31.697	0.177	0.177	0.000	0.000	0.000	0.000
416	A	416	PRO	0	-0.001	0.010	37.098	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	417	LEU	0	-0.021	-0.017	38.051	0.206	0.206	0.000	0.000	0.000	0.000
418	A	418	ASP	-1	-0.778	-0.875	35.413	-9.405	-9.405	0.000	0.000	0.000	0.000
419	A	419	TYR	0	-0.076	-0.055	36.622	-0.149	-0.149	0.000	0.000	0.000	0.000
420	A	420	ALA	0	0.024	-0.004	33.285	0.089	0.089	0.000	0.000	0.000	0.000
421	A	421	GLU	-1	-0.814	-0.919	28.911	-10.636	-10.636	0.000	0.000	0.000	0.000
422	A	422	ALA	0	-0.012	-0.003	27.982	-0.477	-0.477	0.000	0.000	0.000	0.000
423	A	423	ASN	0	-0.027	-0.030	27.009	-0.462	-0.462	0.000	0.000	0.000	0.000
424	A	424	GLN	0	0.078	0.040	25.080	-0.456	-0.456	0.000	0.000	0.000	0.000
425	A	425	ARG	1	0.837	0.932	23.291	11.013	11.013	0.000	0.000	0.000	0.000
426	A	426	ASN	0	0.013	0.016	22.278	-0.668	-0.668	0.000	0.000	0.000	0.000
427	A	427	PHE	0	-0.029	-0.011	20.585	-0.791	-0.791	0.000	0.000	0.000	0.000
428	A	428	LEU	0	0.003	-0.018	18.817	-1.109	-1.109	0.000	0.000	0.000	0.000
429	A	429	GLU	-1	-0.884	-0.936	17.565	-15.780	-15.780	0.000	0.000	0.000	0.000
430	A	430	TYR	0	0.040	0.022	16.908	-0.908	-0.908	0.000	0.000	0.000	0.000
431	A	431	TRP	0	-0.001	-0.018	13.477	-1.637	-1.637	0.000	0.000	0.000	0.000
432	A	432	MET	0	-0.044	-0.021	13.195	-2.061	-2.061	0.000	0.000	0.000	0.000
433	A	433	GLN	0	-0.025	-0.011	12.167	-1.840	-1.840	0.000	0.000	0.000	0.000
434	A	434	LEU	0	0.036	0.020	11.625	-1.762	-1.762	0.000	0.000	0.000	0.000
435	A	435	MET	0	-0.046	-0.006	9.067	-3.404	-3.404	0.000	0.000	0.000	0.000
436	A	436	LEU	0	-0.069	-0.042	7.274	-5.991	-5.991	0.000	0.000	0.000	0.000
437	A	437	ALA	0	0.014	0.029	8.034	-1.170	-1.170	0.000	0.000	0.000	0.000
439	A	439	SER	0	-0.113	-0.070	6.754	0.857	0.857	0.000	0.000	0.000	0.000
440	A	440	PRO	0	-0.021	-0.011	10.050	0.273	0.273	0.000	0.000	0.000	0.000
441	A	441	LEU	-1	-0.925	-0.932	12.798	-19.730	-19.730	0.000	0.000	0.000	0.000

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