FMO DATABASE

FMODB ID: NLJ5Q

Calculation Name: 3OFT-A-Xray547

Preferred Name:

Target Type:

Ligand Name: protoporphyrin ix containing fe | (2r,5r)-hexane-2,5-diol

Ligand 3-letter code: HEM | HX2

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3OFT

Chain ID: A

ChEMBL ID:

UniProt ID: Q2G637

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6782786.945071
FMO2-HF: Nuclear repulsion	6628503.158113
FMO2-HF: Total energy	-154283.786959
FMO2-MP2: Total energy	-154729.245809

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.
-89.57	-88.091	-0.013	-0.551	-0.913	-0.002

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 : 0.838 / q_NPA : 0.909

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	PRO	0	0.037	0.026	3.848	1.355	2.774	-0.012	-0.538	-0.868	-0.002
43	A	43	THR	0	-0.050	-0.056	4.444	-3.035	-2.975	-0.001	-0.013	-0.045	0.000
4	A	4	ALA	0	0.002	-0.006	6.353	2.132	2.132	0.000	0.000	0.000	0.000
5	A	5	HIS	0	-0.045	-0.038	8.420	1.080	1.080	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.019	0.004	8.432	1.745	1.745	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.001	0.006	9.544	-1.924	-1.924	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.019	-0.004	9.353	-0.833	-0.833	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.899	-0.950	10.339	-20.601	-20.601	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.795	0.879	12.321	18.993	18.993	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.036	-0.009	6.914	-1.358	-1.358	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.004	0.008	9.566	1.944	1.944	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.891	-0.947	8.629	-28.920	-28.920	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.022	0.006	9.936	0.724	0.724	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.755	-0.863	13.007	-21.010	-21.010	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.011	-0.003	14.267	1.259	1.259	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.053	-0.033	16.025	1.578	1.578	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.062	-0.039	16.728	1.393	1.393	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.017	0.029	18.001	-0.424	-0.424	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.040	0.007	17.313	0.838	0.838	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.038	0.020	20.193	0.404	0.404	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.024	-0.013	22.359	0.662	0.662	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.965	-0.978	24.158	-12.282	-12.282	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.033	-0.018	26.913	0.835	0.835	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.855	-0.940	27.614	-10.138	-10.138	0.000	0.000	0.000	0.000
26	A	26	TYR	0	0.041	0.012	24.457	-0.393	-0.393	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.046	-0.034	25.338	-0.415	-0.415	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.012	0.002	26.476	-0.259	-0.259	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.013	0.020	22.382	-0.333	-0.333	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.003	-0.007	18.411	-1.006	-1.006	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.811	0.879	22.002	10.364	10.364	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.019	-0.005	20.442	-0.210	-0.210	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.033	-0.014	16.660	-0.392	-0.392	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.035	-0.023	20.199	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.963	-0.958	22.042	-12.506	-12.506	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.015	-0.010	19.086	-0.329	-0.329	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.049	-0.028	16.348	0.621	0.621	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.047	0.022	19.130	-0.096	-0.096	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.054	-0.019	16.253	0.208	0.208	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.048	0.034	13.436	-0.457	-0.457	0.000	0.000	0.000	0.000
41	A	41	TRP	0	0.017	-0.002	6.046	0.853	0.853	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.011	-0.018	9.545	-2.255	-2.255	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.019	0.028	6.396	-2.890	-2.890	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.063	-0.064	9.206	-0.139	-0.139	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.018	-0.008	8.059	1.790	1.790	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.048	-0.004	6.935	-4.153	-4.153	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.048	-0.036	7.737	2.760	2.760	0.000	0.000	0.000	0.000
49	A	49	TRP	0	0.003	-0.017	11.113	-0.934	-0.934	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.039	-0.016	13.500	0.897	0.897	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.009	0.002	16.000	-0.050	-0.050	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.004	-0.018	18.137	0.282	0.282	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.846	0.916	20.184	13.616	13.616	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.032	0.011	23.776	-0.143	-0.143	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.885	-0.942	26.476	-11.956	-11.956	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.040	0.024	20.739	0.022	0.022	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.022	-0.015	22.747	-0.205	-0.205	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.760	0.858	24.384	10.096	10.096	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.933	-0.968	24.494	-12.453	-12.453	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.017	-0.002	20.067	0.082	0.082	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.012	-0.004	24.224	0.040	0.040	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.035	-0.028	26.081	0.267	0.267	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.792	-0.868	25.436	-11.851	-11.851	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.030	-0.029	25.996	-0.373	-0.373	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-1.018	-0.988	28.015	-10.314	-10.314	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.874	0.917	23.960	12.412	12.412	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.013	-0.003	20.043	-0.924	-0.924	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.034	-0.032	22.512	0.370	0.370	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.028	-0.023	22.588	-0.791	-0.791	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.019	0.004	22.848	0.226	0.226	0.000	0.000	0.000	0.000
71	A	71	CYS	0	-0.032	-0.008	18.439	0.398	0.398	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.030	0.006	21.013	-0.101	-0.101	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.046	-0.036	19.557	0.208	0.208	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.073	0.032	13.950	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.014	0.004	14.737	-0.946	-0.946	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.042	0.009	14.146	1.122	1.122	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.019	-0.008	16.918	0.651	0.651	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.027	0.012	20.269	0.815	0.815	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.108	0.048	21.701	0.693	0.693	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.902	0.962	22.415	13.304	13.304	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.014	0.012	24.325	0.439	0.439	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.003	0.005	26.271	0.603	0.603	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.060	-0.028	26.470	0.756	0.756	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.031	0.020	27.840	0.404	0.404	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.060	0.013	30.846	-0.127	-0.127	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.015	-0.035	33.683	0.216	0.216	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.030	-0.019	27.944	-0.181	-0.181	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.019	-0.026	25.008	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.021	-0.016	27.428	-0.100	-0.100	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.695	-0.813	26.494	-12.182	-12.182	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.012	-0.008	29.885	0.340	0.340	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.008	-0.019	32.745	0.210	0.210	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.846	-0.898	33.171	-9.447	-9.447	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.025	-0.004	32.213	0.208	0.208	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.946	0.972	34.275	8.060	8.060	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.028	-0.004	37.573	0.264	0.264	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.050	0.028	36.196	0.217	0.217	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.818	0.868	34.860	9.058	9.058	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.055	-0.034	38.342	0.168	0.168	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.028	0.020	41.531	0.125	0.125	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.052	0.019	38.125	0.107	0.107	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.043	-0.004	39.902	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.779	0.881	42.280	6.619	6.619	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.039	0.019	44.542	0.166	0.166	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.002	-0.005	40.085	0.122	0.122	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.016	0.027	44.174	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.034	-0.007	46.581	0.059	0.059	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.953	0.978	48.202	6.027	6.027	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.024	0.019	46.584	0.113	0.113	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.000	0.008	45.427	0.031	0.031	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.037	0.004	48.398	0.036	0.036	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.025	-0.008	51.724	0.097	0.097	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.002	-0.001	47.298	0.070	0.070	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.937	-0.960	50.234	-6.353	-6.353	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.011	0.002	51.222	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.904	0.947	52.119	6.128	6.128	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.000	-0.007	46.542	-0.044	-0.044	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.027	-0.030	49.260	-0.112	-0.112	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.006	-0.005	51.361	0.011	0.011	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.059	-0.029	47.245	0.019	0.019	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.028	0.006	47.570	-0.044	-0.044	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.892	0.957	48.704	5.666	5.666	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.946	0.975	51.832	6.008	6.008	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.014	0.011	44.544	0.041	0.041	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.015	0.032	49.236	0.022	0.022	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.855	-0.956	50.078	-5.672	-5.672	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.121	-0.063	50.044	0.049	0.049	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.010	0.002	45.794	0.011	0.011	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.902	0.943	50.293	5.839	5.839	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.017	-0.018	52.826	0.026	0.026	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.830	0.912	45.600	6.923	6.923	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.010	0.024	52.104	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.022	-0.021	47.231	-0.100	-0.100	0.000	0.000	0.000	0.000
134	A	134	CYS	0	-0.093	-0.040	45.009	0.049	0.049	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.833	-0.903	40.150	-7.794	-7.794	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.003	-0.014	39.645	-0.101	-0.101	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.001	0.004	34.574	0.032	0.032	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.069	0.031	37.887	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.831	-0.895	39.294	-7.159	-7.159	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.017	-0.025	41.535	0.213	0.213	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.017	-0.001	37.698	0.023	0.023	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.861	-0.955	34.103	-9.296	-9.296	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.077	-0.029	38.132	0.054	0.054	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.008	-0.007	41.809	0.143	0.143	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.050	0.028	37.943	0.175	0.175	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.029	0.031	39.881	0.087	0.087	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.007	0.007	41.816	0.222	0.222	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.028	0.029	43.167	0.225	0.225	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.050	0.024	40.388	0.143	0.143	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.009	-0.008	43.329	0.129	0.129	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.049	-0.024	46.370	0.197	0.197	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.032	0.001	42.474	0.120	0.120	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.010	-0.002	44.157	0.083	0.083	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.891	-0.932	47.245	-6.007	-6.007	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.040	-0.011	47.622	0.040	0.040	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.025	0.016	50.799	0.053	0.053	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.010	0.000	53.012	-0.117	-0.117	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.866	-0.955	54.322	-5.747	-5.747	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.810	-0.894	50.855	-6.244	-6.244	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.823	0.904	48.446	6.413	6.413	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.056	-0.036	48.691	-0.163	-0.163	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.927	0.956	48.299	6.373	6.373	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.022	0.000	45.924	-0.159	-0.159	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.906	0.961	44.290	6.561	6.561	0.000	0.000	0.000	0.000
165	A	165	GLN	0	0.000	-0.008	43.263	-0.153	-0.153	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.011	-0.009	42.355	-0.148	-0.148	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.045	0.033	39.777	-0.190	-0.190	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.021	-0.018	38.507	-0.216	-0.216	0.000	0.000	0.000	0.000
169	A	169	GLN	0	0.015	0.000	35.616	-0.091	-0.091	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.039	-0.011	34.179	-0.309	-0.309	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.035	-0.020	34.105	-0.222	-0.222	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.902	0.965	33.212	8.751	8.751	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.017	-0.005	29.217	0.065	0.065	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.876	-0.922	30.394	-9.879	-9.879	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.035	-0.009	28.544	-0.397	-0.397	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.051	-0.040	27.484	0.472	0.472	0.000	0.000	0.000	0.000
177	A	177	MET	0	-0.019	0.002	27.662	-0.333	-0.333	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.046	0.017	26.012	-0.274	-0.274	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.058	0.017	23.662	0.346	0.346	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.821	-0.904	26.577	-10.327	-10.327	0.000	0.000	0.000	0.000
181	A	181	GLN	0	0.021	0.006	28.828	0.220	0.220	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.051	0.027	28.633	0.342	0.342	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.824	0.905	29.968	10.154	10.154	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.095	-0.054	31.844	0.089	0.089	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.044	0.021	34.483	0.277	0.277	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.002	-0.002	34.342	0.267	0.267	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.781	-0.881	35.385	-8.890	-8.890	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.879	-0.935	37.699	-7.946	-7.946	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.079	-0.050	39.346	0.244	0.244	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.006	-0.010	37.579	0.215	0.215	0.000	0.000	0.000	0.000
191	A	191	TRP	0	-0.004	0.010	41.508	0.095	0.095	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.011	-0.004	43.369	0.161	0.161	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.078	-0.042	43.010	0.215	0.215	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.055	0.024	40.702	0.110	0.110	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.925	-0.958	45.364	-6.410	-6.410	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.976	0.980	48.032	6.293	6.293	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.831	0.921	48.187	6.729	6.729	0.000	0.000	0.000	0.000
198	A	198	MET	0	-0.050	-0.019	45.548	-0.058	-0.058	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.044	-0.012	49.572	0.092	0.092	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.044	-0.030	52.919	0.156	0.156	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.017	0.012	51.730	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.023	0.009	52.532	0.141	0.141	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.934	-0.982	53.059	-6.011	-6.011	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.777	-0.846	48.290	-6.709	-6.709	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.025	-0.024	42.098	-0.023	-0.023	0.000	0.000	0.000	0.000
206	A	206	PHE	0	0.013	-0.004	40.820	-0.131	-0.131	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.034	-0.012	45.602	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.776	0.900	47.484	6.672	6.672	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.036	0.001	41.759	-0.044	-0.044	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.017	-0.022	42.772	-0.030	-0.030	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.037	-0.028	46.052	0.063	0.063	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.829	-0.888	46.454	-6.411	-6.411	0.000	0.000	0.000	0.000
213	A	213	PRO	0	-0.043	-0.020	46.483	-0.112	-0.112	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.024	0.013	40.346	-0.099	-0.099	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.027	-0.024	43.059	0.026	0.026	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.025	-0.010	43.851	0.048	0.048	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.772	0.856	39.858	7.914	7.914	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.043	0.009	46.060	-0.089	-0.089	0.000	0.000	0.000	0.000
219	A	219	TRP	0	0.041	0.029	38.945	-0.297	-0.297	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.027	-0.031	40.439	0.098	0.098	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.034	-0.002	41.723	-0.102	-0.102	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.838	-0.911	35.444	-9.062	-9.062	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.742	-0.817	37.088	-8.319	-8.319	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.050	0.021	38.116	-0.102	-0.102	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.874	0.935	37.008	8.232	8.232	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.910	0.946	31.793	9.624	9.624	0.000	0.000	0.000	0.000
227	A	227	MET	0	-0.012	0.024	34.343	-0.228	-0.228	0.000	0.000	0.000	0.000
228	A	228	CYS	0	-0.023	-0.015	36.947	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.806	0.861	31.648	9.657	9.657	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.005	-0.015	32.339	-0.299	-0.299	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.049	-0.033	33.916	-0.086	-0.086	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.003	0.018	36.211	0.118	0.118	0.000	0.000	0.000	0.000
233	A	233	PHE	0	0.032	0.006	31.336	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.012	0.010	32.295	-0.113	-0.113	0.000	0.000	0.000	0.000
235	A	235	GLY	0	-0.021	0.004	33.268	0.020	0.020	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.032	-0.018	34.516	0.240	0.240	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.821	-0.924	29.291	-10.572	-10.572	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.031	-0.032	30.996	0.088	0.088	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.017	0.004	32.908	0.050	0.050	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.020	0.012	34.487	0.147	0.147	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.017	-0.004	31.569	0.112	0.112	0.000	0.000	0.000	0.000
242	A	242	MET	0	-0.007	0.011	33.524	0.184	0.184	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.001	-0.009	35.798	0.186	0.186	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.024	0.013	36.527	0.186	0.186	0.000	0.000	0.000	0.000
245	A	245	MET	0	-0.016	0.001	33.118	0.036	0.036	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.018	-0.008	36.308	0.144	0.144	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.006	0.007	39.862	0.188	0.188	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.015	-0.001	35.109	0.144	0.144	0.000	0.000	0.000	0.000
249	A	249	HIS	0	-0.041	-0.013	38.877	-0.130	-0.130	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.022	-0.007	40.146	0.146	0.146	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.018	0.008	41.820	0.154	0.154	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.922	0.960	34.380	8.923	8.923	0.000	0.000	0.000	0.000
253	A	253	HIS	1	0.813	0.910	39.964	7.626	7.626	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.069	0.036	44.737	0.087	0.087	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.839	-0.914	45.624	-6.847	-6.847	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.803	-0.896	44.610	-7.016	-7.016	0.000	0.000	0.000	0.000
257	A	257	GLN	0	-0.054	-0.051	46.677	0.227	0.227	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.850	0.930	49.430	6.305	6.305	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.038	0.027	49.030	0.096	0.096	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.021	-0.026	46.618	0.076	0.076	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.797	0.898	50.989	6.237	6.237	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.966	-0.971	54.255	-5.491	-5.491	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.855	0.911	53.889	5.711	5.711	0.000	0.000	0.000	0.000
264	A	264	PRO	0	0.050	0.020	53.044	-0.144	-0.144	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.867	-0.924	53.084	-5.886	-5.886	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.033	0.006	50.144	-0.068	-0.068	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.018	0.012	47.898	-0.168	-0.168	0.000	0.000	0.000	0.000
268	A	268	PRO	0	-0.035	-0.035	46.984	-0.168	-0.168	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.014	0.013	45.946	-0.144	-0.144	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.028	0.014	44.467	-0.177	-0.177	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.018	0.012	42.722	-0.199	-0.199	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.811	-0.876	40.949	-7.644	-7.644	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.718	-0.813	39.613	-8.340	-8.340	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.007	0.003	38.802	-0.242	-0.242	0.000	0.000	0.000	0.000
275	A	275	MET	0	-0.013	-0.016	36.732	-0.206	-0.206	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.684	0.845	35.191	8.358	8.358	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.894	0.952	32.846	8.943	8.943	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.039	-0.043	32.820	-0.252	-0.252	0.000	0.000	0.000	0.000
279	A	279	PRO	0	-0.025	-0.006	29.900	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.004	-0.020	27.854	-0.151	-0.151	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.001	0.018	26.807	-0.327	-0.327	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.009	0.019	21.795	0.017	0.017	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.025	-0.002	23.189	0.045	0.045	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.037	0.011	18.914	-0.978	-0.978	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.870	0.942	19.250	13.813	13.813	0.000	0.000	0.000	0.000
286	A	286	ASN	0	0.005	-0.002	17.818	-0.971	-0.971	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.020	0.023	17.462	1.073	1.073	0.000	0.000	0.000	0.000
288	A	288	VAL	0	-0.037	-0.029	19.212	-0.487	-0.487	0.000	0.000	0.000	0.000
289	A	289	ALA	0	-0.028	-0.019	22.017	0.460	0.460	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.866	-0.937	18.870	-16.915	-16.915	0.000	0.000	0.000	0.000
291	A	291	VAL	0	-0.042	-0.041	20.015	0.946	0.946	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.870	-0.903	20.108	-15.390	-15.390	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.021	0.002	20.488	0.671	0.671	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.753	-0.863	20.111	-15.697	-15.697	0.000	0.000	0.000	0.000
295	A	295	GLY	0	-0.013	0.007	20.569	-0.335	-0.335	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.040	-0.015	15.627	-0.550	-0.550	0.000	0.000	0.000	0.000
297	A	297	THR	0	-0.012	-0.024	16.679	0.481	0.481	0.000	0.000	0.000	0.000
298	A	298	ILE	0	-0.019	-0.001	15.557	-1.535	-1.535	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.918	0.949	12.098	22.924	22.924	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.892	0.950	16.123	14.680	14.680	0.000	0.000	0.000	0.000
301	A	301	GLY	0	-0.040	-0.017	15.160	-0.734	-0.734	0.000	0.000	0.000	0.000
302	A	302	ASP	-1	-0.785	-0.852	12.417	-25.554	-25.554	0.000	0.000	0.000	0.000
303	A	303	LEU	0	0.002	-0.002	12.983	1.957	1.957	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.001	-0.001	14.091	-1.183	-1.183	0.000	0.000	0.000	0.000
305	A	305	TYR	0	-0.003	-0.022	16.377	0.946	0.946	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.001	-0.001	18.075	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	307	PRO	0	0.056	0.032	20.165	0.676	0.676	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.016	-0.040	23.075	0.378	0.378	0.000	0.000	0.000	0.000
309	A	309	VAL	0	-0.004	-0.006	25.019	0.336	0.336	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.006	0.015	21.391	0.347	0.347	0.000	0.000	0.000	0.000
311	A	311	HIS	0	0.039	0.054	25.537	-0.055	-0.055	0.000	0.000	0.000	0.000
312	A	312	ASN	0	-0.051	-0.043	28.245	0.166	0.166	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.038	-0.012	29.313	0.403	0.403	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.715	-0.853	27.463	-11.444	-11.444	0.000	0.000	0.000	0.000
315	A	315	PRO	0	-0.044	-0.025	29.141	0.308	0.308	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.001	0.010	29.101	0.288	0.288	0.000	0.000	0.000	0.000
317	A	317	SER	0	-0.067	-0.029	29.323	0.073	0.073	0.000	0.000	0.000	0.000
318	A	318	PHE	0	-0.097	-0.063	32.045	0.402	0.402	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.837	-0.914	34.938	-8.373	-8.373	0.000	0.000	0.000	0.000
320	A	320	ALA	0	0.035	0.022	37.364	0.064	0.064	0.000	0.000	0.000	0.000
321	A	321	PRO	0	0.022	0.034	32.949	0.179	0.179	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.827	-0.916	31.552	-9.962	-9.962	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.860	-0.900	35.782	-7.610	-7.610	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.003	-0.002	39.328	-0.127	-0.127	0.000	0.000	0.000	0.000
325	A	325	ARG	1	0.768	0.829	41.442	7.472	7.472	0.000	0.000	0.000	0.000
326	A	326	PHE	0	0.014	-0.009	43.584	-0.107	-0.107	0.000	0.000	0.000	0.000
327	A	327	ASP	-1	-0.832	-0.876	45.356	-7.011	-7.011	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.768	0.855	38.937	8.142	8.142	0.000	0.000	0.000	0.000
329	A	329	GLY	0	0.019	0.020	43.144	-0.074	-0.074	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.049	-0.029	37.988	-0.073	-0.073	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.037	0.021	41.924	0.059	0.059	0.000	0.000	0.000	0.000
332	A	332	PRO	0	0.051	0.005	39.012	-0.209	-0.209	0.000	0.000	0.000	0.000
333	A	333	ILE	0	-0.041	-0.005	37.301	-0.242	-0.242	0.000	0.000	0.000	0.000
334	A	334	ARG	1	0.940	0.973	36.410	7.766	7.766	0.000	0.000	0.000	0.000
335	A	335	HIS	0	0.048	0.044	33.837	-0.370	-0.370	0.000	0.000	0.000	0.000
336	A	336	THR	0	0.030	-0.004	28.366	0.153	0.153	0.000	0.000	0.000	0.000
337	A	337	THR	0	-0.014	-0.013	30.463	-0.339	-0.339	0.000	0.000	0.000	0.000
338	A	338	MET	0	-0.039	-0.013	31.861	-0.041	-0.041	0.000	0.000	0.000	0.000
339	A	339	GLY	0	0.060	0.023	29.931	0.033	0.033	0.000	0.000	0.000	0.000
340	A	340	VAL	0	-0.048	-0.032	29.444	0.468	0.468	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.051	0.028	30.987	-0.231	-0.231	0.000	0.000	0.000	0.000
342	A	342	ALA	0	0.016	0.006	32.065	0.206	0.206	0.000	0.000	0.000	0.000
343	A	343	HIS	0	0.039	0.024	29.500	0.242	0.242	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.869	0.967	31.864	8.827	8.827	0.000	0.000	0.000	0.000
345	A	345	CYS	0	0.009	0.009	33.662	0.346	0.346	0.000	0.000	0.000	0.000
346	A	346	VAL	0	0.028	0.002	34.920	0.229	0.229	0.000	0.000	0.000	0.000
347	A	347	GLY	0	0.050	0.024	37.346	0.240	0.240	0.000	0.000	0.000	0.000
348	A	348	ALA	0	-0.030	-0.015	37.604	0.109	0.109	0.000	0.000	0.000	0.000
349	A	349	GLY	0	0.005	0.003	39.169	0.102	0.102	0.000	0.000	0.000	0.000
350	A	350	LEU	0	-0.002	0.000	41.562	0.163	0.163	0.000	0.000	0.000	0.000
351	A	351	ALA	0	0.071	0.037	38.460	0.098	0.098	0.000	0.000	0.000	0.000
352	A	352	ARG	1	0.825	0.873	40.443	7.172	7.172	0.000	0.000	0.000	0.000
353	A	353	MET	0	-0.031	0.011	42.627	0.102	0.102	0.000	0.000	0.000	0.000
354	A	354	GLU	-1	-0.815	-0.939	40.824	-7.782	-7.782	0.000	0.000	0.000	0.000
355	A	355	VAL	0	0.006	0.005	39.882	0.073	0.073	0.000	0.000	0.000	0.000
356	A	356	ILE	0	-0.017	-0.006	43.089	0.122	0.122	0.000	0.000	0.000	0.000
357	A	357	VAL	0	-0.006	-0.004	46.660	0.146	0.146	0.000	0.000	0.000	0.000
358	A	358	PHE	0	-0.014	-0.003	42.834	0.117	0.117	0.000	0.000	0.000	0.000
359	A	359	LEU	0	0.007	0.003	44.245	0.102	0.102	0.000	0.000	0.000	0.000
360	A	360	ARG	1	0.898	0.943	47.270	6.345	6.345	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.824	-0.910	50.065	-5.890	-5.890	0.000	0.000	0.000	0.000
362	A	362	TRP	0	0.008	0.004	46.543	0.082	0.082	0.000	0.000	0.000	0.000
363	A	363	LEU	0	-0.041	-0.015	48.262	0.043	0.043	0.000	0.000	0.000	0.000
364	A	364	GLY	0	-0.003	0.000	50.968	0.104	0.104	0.000	0.000	0.000	0.000
365	A	365	GLY	0	0.000	0.006	53.184	0.131	0.131	0.000	0.000	0.000	0.000
366	A	366	MET	0	0.005	0.013	49.380	0.114	0.114	0.000	0.000	0.000	0.000
367	A	367	PRO	0	0.009	0.015	53.112	0.040	0.040	0.000	0.000	0.000	0.000
368	A	368	GLU	-1	-0.868	-0.935	51.033	-6.291	-6.291	0.000	0.000	0.000	0.000
369	A	369	PHE	0	-0.033	-0.020	44.609	0.036	0.036	0.000	0.000	0.000	0.000
370	A	370	ALA	0	0.011	0.016	45.909	-0.053	-0.053	0.000	0.000	0.000	0.000
371	A	371	LEU	0	0.028	0.007	39.647	-0.053	-0.053	0.000	0.000	0.000	0.000
372	A	372	ALA	0	-0.018	-0.009	42.932	0.171	0.171	0.000	0.000	0.000	0.000
373	A	373	PRO	0	-0.020	-0.009	43.036	-0.132	-0.132	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-0.866	-0.925	43.248	-7.316	-7.316	0.000	0.000	0.000	0.000
375	A	375	LYS	1	0.851	0.917	39.795	7.197	7.197	0.000	0.000	0.000	0.000
376	A	376	ALA	0	0.016	0.015	34.805	0.034	0.034	0.000	0.000	0.000	0.000
377	A	377	VAL	0	-0.033	-0.015	34.194	0.103	0.103	0.000	0.000	0.000	0.000
378	A	378	THR	0	0.005	-0.004	30.660	-0.036	-0.036	0.000	0.000	0.000	0.000
379	A	379	MET	0	-0.032	-0.004	28.508	0.126	0.126	0.000	0.000	0.000	0.000
380	A	380	LYS	1	0.956	0.985	25.546	11.268	11.268	0.000	0.000	0.000	0.000
381	A	381	GLY	0	0.043	0.021	22.157	0.246	0.246	0.000	0.000	0.000	0.000
382	A	382	GLY	0	0.009	0.005	20.770	0.404	0.404	0.000	0.000	0.000	0.000
383	A	383	ASN	0	-0.017	0.001	21.055	-0.247	-0.247	0.000	0.000	0.000	0.000
384	A	384	VAL	0	0.006	0.018	23.376	0.345	0.345	0.000	0.000	0.000	0.000
385	A	385	GLY	0	0.041	0.039	26.404	0.038	0.038	0.000	0.000	0.000	0.000
386	A	386	ALA	0	-0.032	-0.026	26.906	0.439	0.439	0.000	0.000	0.000	0.000
387	A	387	CYS	0	0.003	0.003	29.787	-0.156	-0.156	0.000	0.000	0.000	0.000
388	A	388	THR	0	-0.025	-0.013	28.976	0.114	0.114	0.000	0.000	0.000	0.000
389	A	389	ALA	0	0.031	0.023	32.224	0.216	0.216	0.000	0.000	0.000	0.000
390	A	390	LEU	0	-0.006	-0.015	35.447	-0.104	-0.104	0.000	0.000	0.000	0.000
391	A	391	PRO	0	0.031	0.030	38.211	0.194	0.194	0.000	0.000	0.000	0.000
392	A	392	LEU	0	-0.026	-0.016	41.344	0.043	0.043	0.000	0.000	0.000	0.000
393	A	393	VAL	0	0.005	-0.013	44.338	0.093	0.093	0.000	0.000	0.000	0.000
394	A	394	TRP	0	-0.049	-0.033	47.099	-0.088	-0.088	0.000	0.000	0.000	0.000
395	A	395	ARG	1	0.905	0.957	51.295	5.715	5.715	0.000	0.000	0.000	0.000
396	A	396	ALA	-1	-0.884	-0.935	54.715	-5.579	-5.579	0.000	0.000	0.000	0.000

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