FMO DATABASE

FMODB ID: Y7GG2

Calculation Name: 1HFE-L-Xray549

Preferred Name:

Target Type:

Ligand Name: iron/sulfur cluster | carbon monoxide | 1,3-propanedithiol | cyanide ion | fe (ii) ion

Ligand 3-letter code: SF4 | CMO | PDT | CYN | FE2

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1HFE

Chain ID: L

ChEMBL ID:

UniProt ID: P07598

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	396
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6767423.914961
FMO2-HF: Nuclear repulsion	6609944.393945
FMO2-HF: Total energy	-157479.521016
FMO2-MP2: Total energy	-157917.480761

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(L:2:SER)

Summations of interaction energy for fragment #1(L:2:SER)

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.
-131.247	-129.811	0.018	-0.699	-0.755	-0.002

Interaction energy analysis for fragmet #1(L:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.844 / q_NPA : 0.910

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	L	4	THR	0	-0.015	-0.001	3.440	-3.348	-2.073	0.019	-0.691	-0.603	-0.002
9	L	10	GLU	-1	-0.807	-0.887	4.739	-45.768	-45.607	-0.001	-0.008	-0.152	0.000
4	L	5	VAL	0	0.002	0.006	5.995	2.799	2.799	0.000	0.000	0.000	0.000
5	L	6	MET	0	-0.067	-0.033	8.095	2.551	2.551	0.000	0.000	0.000	0.000
6	L	7	GLU	-1	-0.825	-0.910	11.803	-17.403	-17.403	0.000	0.000	0.000	0.000
7	L	8	ARG	1	0.831	0.900	11.786	19.822	19.822	0.000	0.000	0.000	0.000
8	L	9	ILE	0	0.047	0.049	10.591	-1.460	-1.460	0.000	0.000	0.000	0.000
10	L	11	TYR	0	-0.020	-0.021	7.450	3.162	3.162	0.000	0.000	0.000	0.000
11	L	12	GLU	-1	-0.825	-0.915	5.754	-54.721	-54.721	0.000	0.000	0.000	0.000
12	L	13	MET	0	-0.108	-0.051	6.945	5.146	5.146	0.000	0.000	0.000	0.000
13	L	14	HIS	0	-0.019	-0.009	8.736	1.793	1.793	0.000	0.000	0.000	0.000
14	L	15	THR	0	-0.015	-0.029	11.167	0.771	0.771	0.000	0.000	0.000	0.000
15	L	16	PRO	0	-0.029	-0.009	14.679	0.369	0.369	0.000	0.000	0.000	0.000
16	L	17	ASP	-1	-0.831	-0.908	17.512	-13.494	-13.494	0.000	0.000	0.000	0.000
17	L	18	PRO	0	-0.006	-0.014	20.313	0.277	0.277	0.000	0.000	0.000	0.000
18	L	19	LYS	1	0.890	0.935	23.456	12.275	12.275	0.000	0.000	0.000	0.000
19	L	20	ALA	0	-0.034	-0.004	20.928	0.322	0.322	0.000	0.000	0.000	0.000
20	L	21	ASP	-1	-0.784	-0.889	22.912	-11.952	-11.952	0.000	0.000	0.000	0.000
21	L	22	PRO	0	0.011	0.008	21.948	-0.599	-0.599	0.000	0.000	0.000	0.000
22	L	23	ASP	-1	-0.788	-0.899	22.271	-12.420	-12.420	0.000	0.000	0.000	0.000
23	L	24	LYS	1	0.817	0.902	22.050	12.121	12.121	0.000	0.000	0.000	0.000
24	L	25	LEU	0	-0.015	0.001	17.348	-0.706	-0.706	0.000	0.000	0.000	0.000
25	L	26	HIS	0	0.015	0.020	14.882	-0.011	-0.011	0.000	0.000	0.000	0.000
26	L	27	PHE	0	-0.025	-0.018	15.456	-0.959	-0.959	0.000	0.000	0.000	0.000
27	L	28	VAL	0	-0.029	-0.020	14.624	-1.040	-1.040	0.000	0.000	0.000	0.000
28	L	29	GLN	0	0.003	0.003	11.152	-0.975	-0.975	0.000	0.000	0.000	0.000
29	L	30	ILE	0	-0.001	-0.002	12.967	-0.275	-0.275	0.000	0.000	0.000	0.000
30	L	31	ASP	-1	-0.846	-0.925	7.785	-33.405	-33.405	0.000	0.000	0.000	0.000
31	L	32	GLU	-1	-0.901	-0.965	10.933	-17.949	-17.949	0.000	0.000	0.000	0.000
32	L	33	ALA	0	-0.042	-0.012	10.103	1.214	1.214	0.000	0.000	0.000	0.000
33	L	34	LYS	1	0.838	0.913	7.453	31.628	31.628	0.000	0.000	0.000	0.000
34	L	35	CYS	-1	-0.900	-0.876	12.794	-15.508	-15.508	0.000	0.000	0.000	0.000
35	L	36	ILE	0	0.027	0.019	16.058	0.297	0.297	0.000	0.000	0.000	0.000
36	L	37	GLY	0	0.057	0.007	19.197	0.814	0.814	0.000	0.000	0.000	0.000
37	L	38	CYS	0	-0.057	-0.028	20.906	0.553	0.553	0.000	0.000	0.000	0.000
38	L	39	ASP	-1	-0.777	-0.866	22.983	-11.682	-11.682	0.000	0.000	0.000	0.000
39	L	40	THR	0	-0.008	-0.013	21.740	0.175	0.175	0.000	0.000	0.000	0.000
40	L	41	CYS	0	-0.026	-0.009	19.175	0.411	0.411	0.000	0.000	0.000	0.000
41	L	42	SER	0	0.050	-0.012	21.612	-0.019	-0.019	0.000	0.000	0.000	0.000
42	L	43	GLN	0	-0.019	-0.002	24.612	0.540	0.540	0.000	0.000	0.000	0.000
43	L	44	TYR	0	-0.002	0.003	23.557	0.425	0.425	0.000	0.000	0.000	0.000
44	L	45	CYS	0	-0.074	0.005	23.780	0.110	0.110	0.000	0.000	0.000	0.000
45	L	46	PRO	0	-0.058	-0.049	25.477	0.426	0.426	0.000	0.000	0.000	0.000
46	L	47	THR	0	-0.035	-0.044	26.177	0.318	0.318	0.000	0.000	0.000	0.000
47	L	48	ALA	0	0.002	0.002	27.014	0.065	0.065	0.000	0.000	0.000	0.000
48	L	49	ALA	0	0.029	0.010	23.245	-0.052	-0.052	0.000	0.000	0.000	0.000
49	L	50	ILE	0	-0.054	-0.034	19.983	-0.577	-0.577	0.000	0.000	0.000	0.000
50	L	51	PHE	0	-0.003	-0.002	21.427	0.645	0.645	0.000	0.000	0.000	0.000
51	L	52	GLY	0	0.078	0.021	21.192	-0.824	-0.824	0.000	0.000	0.000	0.000
52	L	53	GLU	-1	-0.944	-0.954	23.006	-10.754	-10.754	0.000	0.000	0.000	0.000
53	L	54	MET	0	-0.034	-0.023	24.379	-0.318	-0.318	0.000	0.000	0.000	0.000
54	L	55	GLY	0	-0.041	-0.019	23.840	0.297	0.297	0.000	0.000	0.000	0.000
55	L	56	GLU	-1	-0.917	-0.948	21.966	-13.599	-13.599	0.000	0.000	0.000	0.000
56	L	57	PRO	0	0.049	0.012	16.743	-0.087	-0.087	0.000	0.000	0.000	0.000
57	L	58	HIS	1	0.753	0.844	18.056	14.730	14.730	0.000	0.000	0.000	0.000
58	L	59	SER	0	0.048	0.032	16.721	-0.961	-0.961	0.000	0.000	0.000	0.000
59	L	60	ILE	0	-0.038	-0.045	16.860	0.828	0.828	0.000	0.000	0.000	0.000
60	L	61	PRO	0	-0.032	0.007	18.284	-0.569	-0.569	0.000	0.000	0.000	0.000
61	L	62	HIS	0	0.039	0.023	20.326	-0.147	-0.147	0.000	0.000	0.000	0.000
62	L	63	ILE	0	0.024	0.012	19.032	0.037	0.037	0.000	0.000	0.000	0.000
63	L	64	GLU	-1	-0.893	-0.954	21.876	-12.592	-12.592	0.000	0.000	0.000	0.000
64	L	65	ALA	0	0.051	0.030	25.174	0.309	0.309	0.000	0.000	0.000	0.000
65	L	66	CYS	0	-0.027	0.011	19.797	0.193	0.193	0.000	0.000	0.000	0.000
66	L	67	ILE	0	0.017	0.008	23.455	-0.021	-0.021	0.000	0.000	0.000	0.000
67	L	68	ASN	0	0.015	-0.015	20.237	-0.407	-0.407	0.000	0.000	0.000	0.000
68	L	69	CYS	0	-0.001	-0.002	21.377	-0.415	-0.415	0.000	0.000	0.000	0.000
69	L	70	GLY	0	0.067	0.025	19.036	0.129	0.129	0.000	0.000	0.000	0.000
70	L	71	GLN	0	-0.005	-0.020	19.809	-0.119	-0.119	0.000	0.000	0.000	0.000
71	L	72	CYS	0	-0.010	0.017	19.467	0.031	0.031	0.000	0.000	0.000	0.000
72	L	73	LEU	0	0.048	0.024	13.725	0.202	0.202	0.000	0.000	0.000	0.000
73	L	74	THR	0	-0.049	-0.037	16.848	-0.078	-0.078	0.000	0.000	0.000	0.000
74	L	75	HIS	1	0.819	0.899	18.987	13.820	13.820	0.000	0.000	0.000	0.000
75	L	76	CYS	0	-0.004	0.028	16.037	0.333	0.333	0.000	0.000	0.000	0.000
76	L	77	PRO	0	0.043	0.017	16.748	-0.659	-0.659	0.000	0.000	0.000	0.000
77	L	78	GLU	-1	-0.859	-0.938	14.770	-16.753	-16.753	0.000	0.000	0.000	0.000
78	L	79	ASN	0	-0.071	-0.052	10.798	-1.419	-1.419	0.000	0.000	0.000	0.000
79	L	80	ALA	0	0.044	0.020	10.689	-2.201	-2.201	0.000	0.000	0.000	0.000
80	L	81	ILE	0	-0.051	-0.026	12.132	-0.084	-0.084	0.000	0.000	0.000	0.000
81	L	82	TYR	0	-0.012	-0.009	8.890	-0.794	-0.794	0.000	0.000	0.000	0.000
82	L	83	GLU	-1	-0.725	-0.863	10.871	-17.882	-17.882	0.000	0.000	0.000	0.000
83	L	84	ALA	0	0.009	-0.007	10.222	-3.028	-3.028	0.000	0.000	0.000	0.000
84	L	85	GLN	0	0.017	0.014	11.396	-0.056	-0.056	0.000	0.000	0.000	0.000
85	L	86	SER	0	-0.007	-0.028	12.002	0.491	0.491	0.000	0.000	0.000	0.000
86	L	87	TRP	0	0.084	0.045	13.909	-0.618	-0.618	0.000	0.000	0.000	0.000
87	L	88	VAL	0	-0.004	0.013	13.524	0.847	0.847	0.000	0.000	0.000	0.000
88	L	89	PRO	0	0.071	0.026	11.440	1.222	1.222	0.000	0.000	0.000	0.000
89	L	90	GLU	-1	-0.935	-0.939	14.407	-14.747	-14.747	0.000	0.000	0.000	0.000
90	L	91	VAL	0	0.045	0.014	17.642	1.101	1.101	0.000	0.000	0.000	0.000
91	L	92	GLU	-1	-0.866	-0.941	14.622	-20.692	-20.692	0.000	0.000	0.000	0.000
92	L	93	LYS	1	0.861	0.943	16.867	18.107	18.107	0.000	0.000	0.000	0.000
93	L	94	LYS	1	0.951	0.977	19.917	13.711	13.711	0.000	0.000	0.000	0.000
94	L	95	LEU	0	0.010	0.002	21.672	0.597	0.597	0.000	0.000	0.000	0.000
95	L	96	LYS	1	0.851	0.917	19.086	16.183	16.183	0.000	0.000	0.000	0.000
96	L	97	ASP	-1	-0.904	-0.945	24.619	-11.263	-11.263	0.000	0.000	0.000	0.000
97	L	98	GLY	0	0.033	0.013	26.712	0.211	0.211	0.000	0.000	0.000	0.000
98	L	99	LYS	1	0.894	0.942	29.984	10.361	10.361	0.000	0.000	0.000	0.000
99	L	100	VAL	0	-0.038	-0.006	26.645	0.225	0.225	0.000	0.000	0.000	0.000
100	L	101	LYS	1	0.893	0.960	29.691	9.531	9.531	0.000	0.000	0.000	0.000
101	L	102	CYS	0	0.015	0.028	26.039	-0.154	-0.154	0.000	0.000	0.000	0.000
102	L	103	ILE	0	-0.003	-0.004	28.121	0.265	0.265	0.000	0.000	0.000	0.000
103	L	104	ALA	0	0.016	0.020	27.110	-0.434	-0.434	0.000	0.000	0.000	0.000
104	L	105	MET	0	-0.039	-0.011	27.362	0.382	0.382	0.000	0.000	0.000	0.000
105	L	106	PRO	0	0.036	0.019	26.930	-0.256	-0.256	0.000	0.000	0.000	0.000
106	L	107	ALA	0	0.040	0.012	27.241	0.478	0.478	0.000	0.000	0.000	0.000
107	L	108	PRO	0	0.020	0.012	29.051	-0.179	-0.179	0.000	0.000	0.000	0.000
108	L	109	ALA	0	0.012	-0.004	27.673	-0.011	-0.011	0.000	0.000	0.000	0.000
109	L	110	VAL	0	0.012	0.030	24.235	-0.207	-0.207	0.000	0.000	0.000	0.000
110	L	111	ARG	1	0.747	0.827	26.497	9.789	9.789	0.000	0.000	0.000	0.000
111	L	112	TYR	0	-0.051	-0.036	28.736	0.279	0.279	0.000	0.000	0.000	0.000
112	L	113	ALA	0	0.031	0.026	24.276	0.065	0.065	0.000	0.000	0.000	0.000
113	L	114	LEU	0	-0.034	-0.015	22.108	-0.493	-0.493	0.000	0.000	0.000	0.000
114	L	115	GLY	0	0.044	0.003	23.570	-0.316	-0.316	0.000	0.000	0.000	0.000
115	L	116	ASP	-1	-0.832	-0.912	22.892	-12.216	-12.216	0.000	0.000	0.000	0.000
116	L	117	ALA	0	0.000	0.006	19.509	-0.190	-0.190	0.000	0.000	0.000	0.000
117	L	118	PHE	0	-0.055	-0.040	20.443	-0.584	-0.584	0.000	0.000	0.000	0.000
118	L	119	GLY	0	0.009	0.018	23.182	0.414	0.414	0.000	0.000	0.000	0.000
119	L	120	MET	0	-0.069	-0.020	24.988	0.484	0.484	0.000	0.000	0.000	0.000
120	L	121	PRO	0	0.004	0.000	26.983	-0.280	-0.280	0.000	0.000	0.000	0.000
121	L	122	VAL	0	0.055	0.043	25.757	0.044	0.044	0.000	0.000	0.000	0.000
122	L	123	GLY	0	-0.005	0.010	28.148	0.385	0.385	0.000	0.000	0.000	0.000
123	L	124	SER	0	-0.054	-0.043	29.317	0.452	0.452	0.000	0.000	0.000	0.000
124	L	125	VAL	0	-0.006	-0.005	30.369	-0.241	-0.241	0.000	0.000	0.000	0.000
125	L	126	THR	0	-0.038	-0.035	28.355	-0.051	-0.051	0.000	0.000	0.000	0.000
126	L	127	THR	0	0.022	0.007	30.642	-0.247	-0.247	0.000	0.000	0.000	0.000
127	L	128	GLY	0	0.067	0.037	32.231	-0.094	-0.094	0.000	0.000	0.000	0.000
128	L	129	LYS	1	0.945	0.995	29.218	9.622	9.622	0.000	0.000	0.000	0.000
129	L	130	MET	0	0.006	0.008	26.921	-0.412	-0.412	0.000	0.000	0.000	0.000
130	L	131	LEU	0	0.008	0.000	28.526	-0.266	-0.266	0.000	0.000	0.000	0.000
131	L	132	ALA	0	0.000	-0.005	30.932	-0.063	-0.063	0.000	0.000	0.000	0.000
132	L	133	ALA	0	0.001	-0.002	25.347	-0.092	-0.092	0.000	0.000	0.000	0.000
133	L	134	LEU	0	-0.012	-0.008	25.178	-0.363	-0.363	0.000	0.000	0.000	0.000
134	L	135	GLN	0	-0.004	-0.006	27.481	-0.087	-0.087	0.000	0.000	0.000	0.000
135	L	136	LYS	1	0.920	0.954	27.077	10.333	10.333	0.000	0.000	0.000	0.000
136	L	137	LEU	0	-0.022	-0.003	21.507	-0.248	-0.248	0.000	0.000	0.000	0.000
137	L	138	GLY	0	0.014	0.017	24.927	-0.314	-0.314	0.000	0.000	0.000	0.000
138	L	139	PHE	0	-0.057	-0.035	23.530	0.006	0.006	0.000	0.000	0.000	0.000
139	L	140	ALA	0	-0.041	-0.010	28.576	0.339	0.339	0.000	0.000	0.000	0.000
140	L	141	HIS	0	0.037	0.018	31.475	0.386	0.386	0.000	0.000	0.000	0.000
141	L	142	CYS	0	-0.051	-0.011	31.074	-0.495	-0.495	0.000	0.000	0.000	0.000
142	L	143	TRP	0	-0.001	0.000	32.096	0.279	0.279	0.000	0.000	0.000	0.000
143	L	144	ASP	-1	-0.713	-0.823	32.309	-10.155	-10.155	0.000	0.000	0.000	0.000
144	L	145	THR	0	-0.004	-0.019	29.626	0.278	0.278	0.000	0.000	0.000	0.000
145	L	146	GLU	-1	-0.806	-0.860	32.480	-9.005	-9.005	0.000	0.000	0.000	0.000
146	L	147	PHE	0	0.040	0.020	34.811	0.223	0.223	0.000	0.000	0.000	0.000
147	L	148	THR	0	0.045	0.001	35.039	0.101	0.101	0.000	0.000	0.000	0.000
148	L	149	ALA	0	-0.035	0.010	35.267	0.052	0.052	0.000	0.000	0.000	0.000
149	L	150	ASP	-1	-0.740	-0.845	37.153	-7.722	-7.722	0.000	0.000	0.000	0.000
150	L	151	VAL	0	0.003	0.004	39.606	0.161	0.161	0.000	0.000	0.000	0.000
151	L	152	THR	0	0.005	-0.027	37.219	0.026	0.026	0.000	0.000	0.000	0.000
152	L	153	ILE	0	-0.042	-0.012	39.825	0.087	0.087	0.000	0.000	0.000	0.000
153	L	154	TRP	0	-0.022	0.000	42.567	0.222	0.222	0.000	0.000	0.000	0.000
154	L	155	GLU	-1	-0.918	-0.942	42.155	-7.162	-7.162	0.000	0.000	0.000	0.000
155	L	156	GLU	-1	-0.801	-0.933	39.773	-7.954	-7.954	0.000	0.000	0.000	0.000
156	L	157	GLY	0	-0.008	-0.013	43.386	0.109	0.109	0.000	0.000	0.000	0.000
157	L	158	SER	0	-0.018	-0.030	46.162	0.231	0.231	0.000	0.000	0.000	0.000
158	L	159	GLU	-1	-0.734	-0.810	43.406	-7.376	-7.376	0.000	0.000	0.000	0.000
159	L	160	PHE	0	-0.008	-0.008	46.178	0.138	0.138	0.000	0.000	0.000	0.000
160	L	161	VAL	0	0.032	0.013	47.941	0.138	0.138	0.000	0.000	0.000	0.000
161	L	162	GLU	-1	-0.825	-0.881	50.730	-6.040	-6.040	0.000	0.000	0.000	0.000
162	L	163	ARG	1	0.784	0.880	43.868	7.250	7.250	0.000	0.000	0.000	0.000
163	L	164	LEU	0	-0.074	-0.027	51.335	0.120	0.120	0.000	0.000	0.000	0.000
164	L	165	THR	0	-0.086	-0.076	53.238	0.136	0.136	0.000	0.000	0.000	0.000
165	L	166	LYS	1	0.903	0.951	55.019	5.631	5.631	0.000	0.000	0.000	0.000
166	L	167	LYS	1	0.855	0.933	54.428	6.044	6.044	0.000	0.000	0.000	0.000
167	L	168	SER	0	0.000	-0.004	49.822	-0.011	-0.011	0.000	0.000	0.000	0.000
168	L	169	ASP	-1	-0.905	-0.950	52.738	-5.890	-5.890	0.000	0.000	0.000	0.000
169	L	170	MET	0	-0.064	-0.024	44.621	-0.049	-0.049	0.000	0.000	0.000	0.000
170	L	171	PRO	0	-0.009	0.000	46.430	0.055	0.055	0.000	0.000	0.000	0.000
171	L	172	LEU	0	0.014	0.020	47.243	-0.156	-0.156	0.000	0.000	0.000	0.000
172	L	173	PRO	0	-0.036	-0.031	45.202	0.058	0.058	0.000	0.000	0.000	0.000
173	L	174	GLN	0	-0.006	0.009	42.922	0.077	0.077	0.000	0.000	0.000	0.000
174	L	175	PHE	0	0.002	-0.020	39.165	-0.014	-0.014	0.000	0.000	0.000	0.000
175	L	176	THR	0	0.056	0.030	36.826	-0.041	-0.041	0.000	0.000	0.000	0.000
176	L	177	SER	0	0.010	0.002	36.020	-0.188	-0.188	0.000	0.000	0.000	0.000
177	L	178	CYS	0	-0.026	-0.010	33.779	-0.367	-0.367	0.000	0.000	0.000	0.000
178	L	179	CYS	0	0.016	0.021	29.306	-0.494	-0.494	0.000	0.000	0.000	0.000
179	L	180	PRO	0	0.029	0.013	26.349	0.155	0.155	0.000	0.000	0.000	0.000
180	L	181	GLY	0	0.032	0.015	26.778	-0.087	-0.087	0.000	0.000	0.000	0.000
181	L	182	TRP	0	-0.016	-0.031	27.456	-0.001	-0.001	0.000	0.000	0.000	0.000
182	L	183	GLN	0	-0.047	-0.023	30.250	-0.077	-0.077	0.000	0.000	0.000	0.000
183	L	184	LYS	1	0.931	0.986	23.836	12.908	12.908	0.000	0.000	0.000	0.000
184	L	185	TYR	0	-0.007	-0.003	29.528	0.206	0.206	0.000	0.000	0.000	0.000
185	L	186	ALA	0	0.017	0.003	31.095	0.204	0.204	0.000	0.000	0.000	0.000
186	L	187	GLU	-1	-0.805	-0.884	31.476	-9.852	-9.852	0.000	0.000	0.000	0.000
187	L	188	THR	0	-0.072	-0.028	29.399	-0.013	-0.013	0.000	0.000	0.000	0.000
188	L	189	TYR	0	-0.072	-0.044	28.222	0.120	0.120	0.000	0.000	0.000	0.000
189	L	190	TYR	0	-0.072	-0.059	34.628	0.168	0.168	0.000	0.000	0.000	0.000
190	L	191	PRO	0	0.076	0.047	36.606	0.118	0.118	0.000	0.000	0.000	0.000
191	L	192	GLU	-1	-0.803	-0.915	38.339	-7.714	-7.714	0.000	0.000	0.000	0.000
192	L	193	LEU	0	-0.070	-0.035	39.894	0.201	0.201	0.000	0.000	0.000	0.000
193	L	194	LEU	0	0.024	0.024	35.946	0.049	0.049	0.000	0.000	0.000	0.000
194	L	195	PRO	0	0.005	0.005	40.021	-0.008	-0.008	0.000	0.000	0.000	0.000
195	L	196	HIS	1	0.867	0.926	42.310	7.260	7.260	0.000	0.000	0.000	0.000
196	L	197	PHE	0	-0.023	-0.008	34.728	-0.031	-0.031	0.000	0.000	0.000	0.000
197	L	198	SER	0	-0.043	-0.015	39.762	0.117	0.117	0.000	0.000	0.000	0.000
198	L	199	THR	0	-0.025	-0.052	39.569	-0.208	-0.208	0.000	0.000	0.000	0.000
199	L	200	CYS	0	-0.047	0.010	39.474	-0.053	-0.053	0.000	0.000	0.000	0.000
200	L	201	LYS	1	0.891	0.955	34.361	9.036	9.036	0.000	0.000	0.000	0.000
201	L	202	SER	0	-0.012	-0.039	31.054	0.091	0.091	0.000	0.000	0.000	0.000
202	L	203	PRO	0	0.044	0.015	32.980	-0.092	-0.092	0.000	0.000	0.000	0.000
203	L	204	ILE	0	-0.006	-0.008	27.717	0.094	0.094	0.000	0.000	0.000	0.000
204	L	205	GLY	0	0.017	0.014	31.185	-0.082	-0.082	0.000	0.000	0.000	0.000
205	L	206	MET	0	-0.032	-0.007	32.508	0.203	0.203	0.000	0.000	0.000	0.000
206	L	207	ASN	0	-0.030	-0.034	31.907	0.289	0.289	0.000	0.000	0.000	0.000
207	L	208	GLY	0	0.046	0.012	31.404	0.058	0.058	0.000	0.000	0.000	0.000
208	L	209	ALA	0	0.007	0.006	32.072	0.104	0.104	0.000	0.000	0.000	0.000
209	L	210	LEU	0	0.027	0.032	35.246	0.221	0.221	0.000	0.000	0.000	0.000
210	L	211	ALA	0	-0.002	-0.001	33.173	0.190	0.190	0.000	0.000	0.000	0.000
211	L	212	LYS	1	0.777	0.865	28.621	11.046	11.046	0.000	0.000	0.000	0.000
212	L	213	THR	0	0.004	-0.024	35.339	0.210	0.210	0.000	0.000	0.000	0.000
213	L	214	TYR	0	0.028	0.016	39.144	0.177	0.177	0.000	0.000	0.000	0.000
214	L	215	GLY	0	0.024	-0.001	37.549	0.128	0.128	0.000	0.000	0.000	0.000
215	L	216	ALA	0	-0.014	-0.007	36.876	0.070	0.070	0.000	0.000	0.000	0.000
216	L	217	GLU	-1	-0.855	-0.905	38.540	-7.043	-7.043	0.000	0.000	0.000	0.000
217	L	218	ARG	1	0.769	0.866	41.826	7.357	7.357	0.000	0.000	0.000	0.000
218	L	219	MET	0	-0.043	-0.015	38.132	0.187	0.187	0.000	0.000	0.000	0.000
219	L	220	LYS	1	0.906	0.966	40.750	7.002	7.002	0.000	0.000	0.000	0.000
220	L	221	TYR	0	-0.050	-0.044	35.672	-0.061	-0.061	0.000	0.000	0.000	0.000
221	L	222	ASP	-1	-0.816	-0.917	35.900	-8.813	-8.813	0.000	0.000	0.000	0.000
222	L	223	PRO	0	0.033	-0.001	35.010	-0.297	-0.297	0.000	0.000	0.000	0.000
223	L	224	LYS	1	0.928	0.958	32.337	8.821	8.821	0.000	0.000	0.000	0.000
224	L	225	GLN	0	-0.095	-0.045	30.662	-0.386	-0.386	0.000	0.000	0.000	0.000
225	L	226	VAL	0	-0.030	0.000	30.767	-0.218	-0.218	0.000	0.000	0.000	0.000
226	L	227	TYR	0	-0.044	-0.054	20.996	-0.152	-0.152	0.000	0.000	0.000	0.000
227	L	228	THR	0	-0.018	-0.042	27.381	-0.111	-0.111	0.000	0.000	0.000	0.000
228	L	229	VAL	0	0.011	0.009	22.264	-0.456	-0.456	0.000	0.000	0.000	0.000
229	L	230	SER	0	0.026	0.014	24.404	0.455	0.455	0.000	0.000	0.000	0.000
230	L	231	ILE	0	0.001	-0.003	22.047	-0.702	-0.702	0.000	0.000	0.000	0.000
231	L	232	MET	0	0.000	0.004	22.461	0.879	0.879	0.000	0.000	0.000	0.000
232	L	233	PRO	0	0.036	0.036	21.925	-0.669	-0.669	0.000	0.000	0.000	0.000
233	L	234	CYS	0	-0.058	-0.033	22.323	-0.086	-0.086	0.000	0.000	0.000	0.000
234	L	235	ILE	0	0.052	0.047	16.569	0.098	0.098	0.000	0.000	0.000	0.000
235	L	236	ALA	0	0.034	0.010	20.065	-0.088	-0.088	0.000	0.000	0.000	0.000
236	L	237	LYS	1	0.795	0.880	22.968	11.637	11.637	0.000	0.000	0.000	0.000
237	L	238	LYS	1	0.738	0.858	15.215	20.360	20.360	0.000	0.000	0.000	0.000
238	L	239	TYR	0	-0.086	-0.044	21.217	-0.023	-0.023	0.000	0.000	0.000	0.000
239	L	240	GLU	-1	-0.705	-0.829	22.803	-10.549	-10.549	0.000	0.000	0.000	0.000
240	L	241	GLY	0	-0.004	-0.005	24.810	0.400	0.400	0.000	0.000	0.000	0.000
241	L	242	LEU	0	0.016	0.014	20.236	0.128	0.128	0.000	0.000	0.000	0.000
242	L	243	ARG	1	0.747	0.851	24.922	10.575	10.575	0.000	0.000	0.000	0.000
243	L	244	PRO	0	0.038	0.017	28.213	0.171	0.171	0.000	0.000	0.000	0.000
244	L	245	GLU	-1	-0.799	-0.906	30.264	-9.930	-9.930	0.000	0.000	0.000	0.000
245	L	246	LEU	0	-0.065	-0.014	29.147	0.339	0.339	0.000	0.000	0.000	0.000
246	L	247	LYS	1	0.922	0.952	30.639	8.989	8.989	0.000	0.000	0.000	0.000
247	L	248	SER	0	-0.006	-0.004	33.013	0.178	0.178	0.000	0.000	0.000	0.000
248	L	249	SER	0	-0.024	-0.017	33.853	0.205	0.205	0.000	0.000	0.000	0.000
249	L	250	GLY	0	-0.019	0.001	36.017	0.131	0.131	0.000	0.000	0.000	0.000
250	L	251	MET	0	-0.077	-0.026	31.207	-0.136	-0.136	0.000	0.000	0.000	0.000
251	L	252	ARG	1	0.838	0.913	26.485	11.691	11.691	0.000	0.000	0.000	0.000
252	L	253	ASP	-1	-0.743	-0.866	29.681	-9.563	-9.563	0.000	0.000	0.000	0.000
253	L	254	ILE	0	-0.007	0.011	25.080	0.033	0.033	0.000	0.000	0.000	0.000
254	L	255	ASP	-1	-0.823	-0.872	24.345	-11.941	-11.941	0.000	0.000	0.000	0.000
255	L	256	ALA	0	0.027	0.009	20.744	-0.710	-0.710	0.000	0.000	0.000	0.000
256	L	257	THR	0	-0.041	-0.033	20.539	0.924	0.924	0.000	0.000	0.000	0.000
257	L	258	LEU	0	-0.023	0.005	17.374	-0.991	-0.991	0.000	0.000	0.000	0.000
258	L	259	THR	0	-0.006	-0.027	16.491	0.958	0.958	0.000	0.000	0.000	0.000
259	L	260	THR	0	-0.022	-0.030	19.153	-0.095	-0.095	0.000	0.000	0.000	0.000
260	L	261	ARG	1	0.793	0.886	14.839	18.714	18.714	0.000	0.000	0.000	0.000
261	L	262	GLU	-1	-0.712	-0.810	14.221	-20.950	-20.950	0.000	0.000	0.000	0.000
262	L	263	LEU	0	-0.003	0.004	16.155	-0.033	-0.033	0.000	0.000	0.000	0.000
263	L	264	ALA	0	0.031	0.013	18.029	0.258	0.258	0.000	0.000	0.000	0.000
264	L	265	TYR	0	0.057	0.025	10.658	-0.685	-0.685	0.000	0.000	0.000	0.000
265	L	266	MET	0	-0.015	-0.007	15.827	0.014	0.014	0.000	0.000	0.000	0.000
266	L	267	ILE	0	-0.021	-0.007	17.959	0.484	0.484	0.000	0.000	0.000	0.000
267	L	268	LYS	1	0.804	0.878	16.798	17.255	17.255	0.000	0.000	0.000	0.000
268	L	269	LYS	1	0.870	0.940	11.100	24.494	24.494	0.000	0.000	0.000	0.000
269	L	270	ALA	0	-0.024	-0.004	17.075	0.201	0.201	0.000	0.000	0.000	0.000
270	L	271	GLY	0	-0.010	0.004	19.932	0.673	0.673	0.000	0.000	0.000	0.000
271	L	272	ILE	0	-0.065	-0.031	21.574	0.783	0.783	0.000	0.000	0.000	0.000
272	L	273	ASP	-1	-0.825	-0.927	23.555	-11.516	-11.516	0.000	0.000	0.000	0.000
273	L	274	PHE	0	0.017	-0.015	24.456	0.508	0.508	0.000	0.000	0.000	0.000
274	L	275	ALA	0	0.011	0.006	26.369	0.407	0.407	0.000	0.000	0.000	0.000
275	L	276	LYS	1	0.877	0.943	28.424	10.269	10.269	0.000	0.000	0.000	0.000
276	L	277	LEU	0	-0.035	0.012	27.474	0.275	0.275	0.000	0.000	0.000	0.000
277	L	278	PRO	0	-0.031	-0.015	31.263	0.149	0.149	0.000	0.000	0.000	0.000
278	L	279	ASP	-1	-0.905	-0.961	33.692	-9.214	-9.214	0.000	0.000	0.000	0.000
279	L	280	GLY	0	-0.021	-0.014	34.079	0.208	0.208	0.000	0.000	0.000	0.000
280	L	281	LYS	1	0.910	0.942	35.197	7.977	7.977	0.000	0.000	0.000	0.000
281	L	282	ARG	1	0.887	0.935	36.443	8.357	8.357	0.000	0.000	0.000	0.000
282	L	283	ASP	-1	-0.773	-0.885	36.471	-8.408	-8.408	0.000	0.000	0.000	0.000
283	L	284	SER	0	-0.020	-0.020	38.399	0.044	0.044	0.000	0.000	0.000	0.000
284	L	285	LEU	0	-0.065	-0.011	39.454	0.225	0.225	0.000	0.000	0.000	0.000
285	L	286	MET	0	-0.013	-0.004	36.328	0.119	0.119	0.000	0.000	0.000	0.000
286	L	287	GLY	0	0.050	0.024	36.794	-0.307	-0.307	0.000	0.000	0.000	0.000
287	L	288	GLU	-1	-0.978	-0.973	37.820	-7.368	-7.368	0.000	0.000	0.000	0.000
288	L	289	SER	0	-0.027	-0.046	37.156	-0.129	-0.129	0.000	0.000	0.000	0.000
289	L	290	THR	0	-0.021	-0.034	39.912	0.109	0.109	0.000	0.000	0.000	0.000
290	L	291	GLY	0	0.001	-0.013	39.998	-0.205	-0.205	0.000	0.000	0.000	0.000
291	L	292	GLY	0	-0.017	-0.017	40.619	-0.041	-0.041	0.000	0.000	0.000	0.000
292	L	293	ALA	0	0.053	0.033	37.396	-0.146	-0.146	0.000	0.000	0.000	0.000
293	L	294	THR	0	-0.062	-0.045	35.083	-0.278	-0.278	0.000	0.000	0.000	0.000
294	L	295	ILE	0	-0.020	-0.006	34.971	-0.262	-0.262	0.000	0.000	0.000	0.000
295	L	296	PHE	0	0.034	0.011	33.922	-0.124	-0.124	0.000	0.000	0.000	0.000
296	L	297	GLY	0	-0.044	-0.011	31.343	-0.269	-0.269	0.000	0.000	0.000	0.000
297	L	298	VAL	0	-0.032	-0.020	31.450	-0.298	-0.298	0.000	0.000	0.000	0.000
298	L	299	THR	0	-0.018	-0.013	33.994	0.237	0.237	0.000	0.000	0.000	0.000
299	L	300	GLY	0	0.020	-0.001	35.376	0.173	0.173	0.000	0.000	0.000	0.000
300	L	301	GLY	0	0.000	0.000	37.286	0.246	0.246	0.000	0.000	0.000	0.000
301	L	302	VAL	0	-0.019	-0.012	35.733	0.094	0.094	0.000	0.000	0.000	0.000
302	L	303	MET	0	0.032	0.021	38.668	0.251	0.251	0.000	0.000	0.000	0.000
303	L	304	GLU	-1	-0.759	-0.829	41.531	-7.133	-7.133	0.000	0.000	0.000	0.000
304	L	305	ALA	0	-0.040	-0.025	40.775	0.198	0.198	0.000	0.000	0.000	0.000
305	L	306	ALA	0	0.028	0.013	42.672	0.146	0.146	0.000	0.000	0.000	0.000
306	L	307	LEU	0	-0.022	-0.009	44.358	0.183	0.183	0.000	0.000	0.000	0.000
307	L	308	ARG	1	0.790	0.872	42.608	7.455	7.455	0.000	0.000	0.000	0.000
308	L	309	PHE	0	0.018	0.022	46.527	0.132	0.132	0.000	0.000	0.000	0.000
309	L	310	ALA	0	0.041	0.010	48.255	0.147	0.147	0.000	0.000	0.000	0.000
310	L	311	TYR	0	0.003	0.003	50.107	0.144	0.144	0.000	0.000	0.000	0.000
311	L	312	GLU	-1	-0.895	-0.943	52.150	-5.931	-5.931	0.000	0.000	0.000	0.000
312	L	313	ALA	0	-0.041	-0.019	51.471	0.119	0.119	0.000	0.000	0.000	0.000
313	L	314	VAL	0	-0.017	-0.001	53.541	0.082	0.082	0.000	0.000	0.000	0.000
314	L	315	THR	0	-0.046	-0.045	56.006	0.141	0.141	0.000	0.000	0.000	0.000
315	L	316	GLY	0	0.001	0.016	57.238	0.116	0.116	0.000	0.000	0.000	0.000
316	L	317	LYS	1	0.909	0.942	57.471	5.435	5.435	0.000	0.000	0.000	0.000
317	L	318	LYS	1	0.956	0.980	53.542	5.772	5.772	0.000	0.000	0.000	0.000
318	L	319	PRO	0	-0.016	-0.003	51.235	0.108	0.108	0.000	0.000	0.000	0.000
319	L	320	ASP	-1	-0.934	-0.950	54.460	-5.574	-5.574	0.000	0.000	0.000	0.000
320	L	321	SER	0	-0.029	-0.031	50.991	-0.048	-0.048	0.000	0.000	0.000	0.000
321	L	322	TRP	0	-0.002	0.003	47.405	-0.035	-0.035	0.000	0.000	0.000	0.000
322	L	323	ASP	-1	-0.866	-0.915	46.009	-7.070	-7.070	0.000	0.000	0.000	0.000
323	L	324	PHE	0	0.048	0.018	45.792	0.119	0.119	0.000	0.000	0.000	0.000
324	L	325	LYS	1	0.907	0.931	44.814	6.537	6.537	0.000	0.000	0.000	0.000
325	L	326	ALA	0	0.016	0.019	44.459	-0.127	-0.127	0.000	0.000	0.000	0.000
326	L	327	VAL	0	0.051	0.042	41.881	-0.053	-0.053	0.000	0.000	0.000	0.000
327	L	328	ARG	1	0.747	0.845	39.881	7.126	7.126	0.000	0.000	0.000	0.000
328	L	329	GLY	0	0.050	0.023	38.644	0.091	0.091	0.000	0.000	0.000	0.000
329	L	330	LEU	0	0.013	-0.016	33.220	-0.136	-0.136	0.000	0.000	0.000	0.000
330	L	331	ASP	-1	-0.863	-0.916	36.405	-7.851	-7.851	0.000	0.000	0.000	0.000
331	L	332	GLY	0	-0.031	-0.029	36.504	-0.080	-0.080	0.000	0.000	0.000	0.000
332	L	333	ILE	0	0.013	-0.010	37.388	-0.198	-0.198	0.000	0.000	0.000	0.000
333	L	334	LYS	1	0.770	0.895	37.728	8.349	8.349	0.000	0.000	0.000	0.000
334	L	335	GLU	-1	-0.824	-0.894	42.620	-6.756	-6.756	0.000	0.000	0.000	0.000
335	L	336	ALA	0	-0.005	-0.006	46.005	0.038	0.038	0.000	0.000	0.000	0.000
336	L	337	THR	0	-0.038	-0.034	48.224	0.041	0.041	0.000	0.000	0.000	0.000
337	L	338	VAL	0	-0.004	0.004	50.030	0.028	0.028	0.000	0.000	0.000	0.000
338	L	339	ASN	0	0.052	0.039	52.974	-0.014	-0.014	0.000	0.000	0.000	0.000
339	L	340	VAL	0	-0.029	-0.015	52.344	-0.001	-0.001	0.000	0.000	0.000	0.000
340	L	341	GLY	0	0.027	0.005	55.793	0.026	0.026	0.000	0.000	0.000	0.000
341	L	342	GLY	0	-0.016	0.001	59.225	0.087	0.087	0.000	0.000	0.000	0.000
342	L	343	THR	0	-0.027	-0.012	55.923	0.055	0.055	0.000	0.000	0.000	0.000
343	L	344	ASP	-1	-0.885	-0.946	55.696	-5.714	-5.714	0.000	0.000	0.000	0.000
344	L	345	VAL	0	-0.059	-0.028	49.805	-0.051	-0.051	0.000	0.000	0.000	0.000
345	L	346	LYS	1	0.869	0.935	50.488	5.993	5.993	0.000	0.000	0.000	0.000
346	L	347	VAL	0	0.012	-0.004	44.487	-0.077	-0.077	0.000	0.000	0.000	0.000
347	L	348	ALA	0	0.033	0.023	43.071	0.053	0.053	0.000	0.000	0.000	0.000
348	L	349	VAL	0	-0.008	0.001	38.088	-0.105	-0.105	0.000	0.000	0.000	0.000
349	L	350	VAL	0	-0.011	0.018	35.918	0.011	0.011	0.000	0.000	0.000	0.000
350	L	351	HIS	0	0.012	0.014	32.892	-0.529	-0.529	0.000	0.000	0.000	0.000
351	L	352	GLY	0	-0.002	0.008	29.937	0.074	0.074	0.000	0.000	0.000	0.000
352	L	353	ALA	0	0.035	-0.004	28.990	0.245	0.245	0.000	0.000	0.000	0.000
353	L	354	LYS	1	0.867	0.940	29.048	10.599	10.599	0.000	0.000	0.000	0.000
354	L	355	ARG	1	0.850	0.935	32.117	9.339	9.339	0.000	0.000	0.000	0.000
355	L	356	PHE	0	0.016	0.012	31.448	0.175	0.175	0.000	0.000	0.000	0.000
356	L	357	LYS	1	0.912	0.947	35.682	8.424	8.424	0.000	0.000	0.000	0.000
357	L	358	GLN	0	0.020	0.019	37.327	0.042	0.042	0.000	0.000	0.000	0.000
358	L	359	VAL	0	0.043	0.018	39.652	0.179	0.179	0.000	0.000	0.000	0.000
359	L	360	CYS	0	-0.034	-0.007	37.998	0.091	0.091	0.000	0.000	0.000	0.000
360	L	361	ASP	-1	-0.765	-0.847	40.534	-7.783	-7.783	0.000	0.000	0.000	0.000
361	L	362	ASP	-1	-0.880	-0.948	42.756	-6.829	-6.829	0.000	0.000	0.000	0.000
362	L	363	VAL	0	-0.062	-0.038	43.412	0.195	0.195	0.000	0.000	0.000	0.000
363	L	364	LYS	1	0.820	0.907	41.593	7.577	7.577	0.000	0.000	0.000	0.000
364	L	365	ALA	0	-0.054	-0.019	45.477	0.129	0.129	0.000	0.000	0.000	0.000
365	L	366	GLY	0	-0.010	0.001	48.315	0.154	0.154	0.000	0.000	0.000	0.000
366	L	367	LYS	1	0.918	0.964	48.973	6.541	6.541	0.000	0.000	0.000	0.000
367	L	368	SER	0	0.021	0.007	46.712	-0.053	-0.053	0.000	0.000	0.000	0.000
368	L	369	PRO	0	0.012	0.008	48.313	0.097	0.097	0.000	0.000	0.000	0.000
369	L	370	TYR	0	-0.075	-0.067	45.421	0.069	0.069	0.000	0.000	0.000	0.000
370	L	371	HIS	0	0.051	0.033	48.797	-0.063	-0.063	0.000	0.000	0.000	0.000
371	L	372	PHE	0	-0.022	-0.011	41.963	-0.063	-0.063	0.000	0.000	0.000	0.000
372	L	373	ILE	0	-0.019	-0.004	40.098	0.043	0.043	0.000	0.000	0.000	0.000
373	L	374	GLU	-1	-0.769	-0.884	36.438	-8.717	-8.717	0.000	0.000	0.000	0.000
374	L	375	TYR	0	0.027	0.008	34.807	0.028	0.028	0.000	0.000	0.000	0.000
375	L	376	MET	0	-0.014	-0.007	31.601	-0.441	-0.441	0.000	0.000	0.000	0.000
376	L	377	ALA	0	0.018	-0.022	27.922	-0.009	-0.009	0.000	0.000	0.000	0.000
377	L	378	CYS	0	-0.081	-0.008	25.881	-0.442	-0.442	0.000	0.000	0.000	0.000
378	L	379	PRO	0	0.048	0.018	27.287	0.368	0.368	0.000	0.000	0.000	0.000
379	L	380	GLY	0	0.022	-0.002	29.221	-0.246	-0.246	0.000	0.000	0.000	0.000
380	L	381	GLY	0	0.002	0.003	30.810	0.233	0.233	0.000	0.000	0.000	0.000
381	L	382	CYS	0	-0.039	-0.026	27.876	-0.448	-0.448	0.000	0.000	0.000	0.000
382	L	383	VAL	0	0.038	0.003	26.887	-0.487	-0.487	0.000	0.000	0.000	0.000
383	L	384	CYS	0	-0.030	0.010	25.902	-0.261	-0.261	0.000	0.000	0.000	0.000
384	L	385	GLY	0	0.032	0.016	24.333	-0.217	-0.217	0.000	0.000	0.000	0.000
385	L	386	GLY	0	0.038	0.010	20.800	-0.319	-0.319	0.000	0.000	0.000	0.000
386	L	387	GLY	0	-0.008	-0.013	18.393	-1.023	-1.023	0.000	0.000	0.000	0.000
387	L	388	GLN	0	0.007	-0.006	19.318	-0.609	-0.609	0.000	0.000	0.000	0.000
388	L	389	PRO	0	-0.011	-0.012	18.265	-0.895	-0.895	0.000	0.000	0.000	0.000
389	L	390	VAL	0	0.011	0.017	15.846	0.572	0.572	0.000	0.000	0.000	0.000
390	L	391	MET	0	-0.003	0.005	19.013	0.316	0.316	0.000	0.000	0.000	0.000
391	L	392	PRO	0	0.033	-0.005	21.461	-0.351	-0.351	0.000	0.000	0.000	0.000
392	L	393	GLY	0	-0.003	0.003	22.255	0.432	0.432	0.000	0.000	0.000	0.000
393	L	394	VAL	0	-0.055	-0.016	18.833	0.166	0.166	0.000	0.000	0.000	0.000
394	L	395	LEU	0	-0.011	0.004	14.408	-0.444	-0.444	0.000	0.000	0.000	0.000
395	L	396	GLU	-1	-0.906	-0.946	14.409	-18.382	-18.382	0.000	0.000	0.000	0.000
396	L	397	ALA	-1	-0.895	-0.927	16.959	-17.833	-17.833	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:2:SER)