FMO DATABASE

FMODB ID: 3Z86L

Calculation Name: 5EX6-A-Xray547

Preferred Name:

Target Type:

Ligand Name: protoporphyrin ix containing fe | glycerol | 1,2-ethanediol

Ligand 3-letter code: HEM | GOL | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5EX6

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KLL9

Base Structure: X-ray

Registration Date: 2025-10-04

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	393
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6662885.537724
FMO2-HF: Nuclear repulsion	6509300.761702
FMO2-HF: Total energy	-153584.776022
FMO2-MP2: Total energy	-154030.460067

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:6:ARG)

Summations of interaction energy for fragment #1(A:6:ARG)

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.
-298.625	-295.96	6.469	-4.436	-4.697	-0.049

Interaction energy analysis for fragmet #1(A:6:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.801 / q_NPA : 1.892

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	8	PRO	0	0.018	0.011	3.701	-6.285	-4.960	-0.004	-0.608	-0.712	0.000
29	A	34	GLY	0	0.066	0.035	4.637	-0.546	-0.464	-0.001	-0.010	-0.071	0.000
30	A	35	SER	0	-0.096	-0.047	1.979	-48.173	-47.091	6.475	-3.790	-3.767	-0.049
31	A	36	GLY	0	0.037	0.009	4.302	0.298	0.474	-0.001	-0.028	-0.147	0.000
4	A	9	ILE	0	0.056	0.041	6.157	2.949	2.949	0.000	0.000	0.000	0.000
5	A	10	HIS	0	0.062	0.021	7.177	0.447	0.447	0.000	0.000	0.000	0.000
6	A	11	THR	0	-0.061	-0.051	7.752	1.716	1.716	0.000	0.000	0.000	0.000
7	A	12	LEU	0	-0.033	-0.004	5.181	-0.516	-0.516	0.000	0.000	0.000	0.000
8	A	13	ARG	1	0.844	0.905	9.274	39.652	39.652	0.000	0.000	0.000	0.000
9	A	14	GLN	0	-0.012	-0.010	12.218	-4.176	-4.176	0.000	0.000	0.000	0.000
10	A	15	GLY	0	0.019	0.024	14.731	2.156	2.156	0.000	0.000	0.000	0.000
11	A	16	PHE	0	0.021	0.011	17.348	-1.010	-1.010	0.000	0.000	0.000	0.000
12	A	17	ASP	-1	-0.802	-0.872	17.252	-28.612	-28.612	0.000	0.000	0.000	0.000
13	A	18	PRO	0	-0.035	-0.030	14.216	-2.337	-2.337	0.000	0.000	0.000	0.000
14	A	19	ALA	0	-0.018	0.007	10.293	1.275	1.275	0.000	0.000	0.000	0.000
15	A	20	ASP	-1	-0.793	-0.899	12.396	-34.242	-34.242	0.000	0.000	0.000	0.000
16	A	21	GLU	-1	-0.950	-0.991	7.194	-55.890	-55.890	0.000	0.000	0.000	0.000
17	A	22	LEU	0	-0.100	-0.038	10.273	-0.092	-0.092	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.793	0.865	11.481	30.779	30.779	0.000	0.000	0.000	0.000
19	A	24	ALA	0	-0.002	0.005	13.658	2.075	2.075	0.000	0.000	0.000	0.000
20	A	25	ALA	0	-0.037	-0.005	12.152	0.243	0.243	0.000	0.000	0.000	0.000
21	A	26	GLY	0	0.007	-0.003	14.060	1.904	1.904	0.000	0.000	0.000	0.000
22	A	27	GLU	-1	-0.908	-0.950	16.961	-24.934	-24.934	0.000	0.000	0.000	0.000
23	A	28	LEU	0	0.037	0.014	18.334	-0.595	-0.595	0.000	0.000	0.000	0.000
24	A	29	THR	0	-0.024	-0.002	14.935	0.053	0.053	0.000	0.000	0.000	0.000
25	A	30	ARG	1	0.910	0.960	14.520	29.576	29.576	0.000	0.000	0.000	0.000
26	A	31	VAL	0	0.020	0.015	8.990	-0.784	-0.784	0.000	0.000	0.000	0.000
27	A	32	ARG	1	0.846	0.923	9.394	49.950	49.950	0.000	0.000	0.000	0.000
28	A	33	LEU	0	0.027	0.006	7.711	-6.507	-6.507	0.000	0.000	0.000	0.000
32	A	37	ALA	0	-0.049	-0.005	5.431	4.553	4.553	0.000	0.000	0.000	0.000
33	A	38	ASP	-1	-0.832	-0.919	7.181	-58.181	-58.181	0.000	0.000	0.000	0.000
34	A	39	ALA	0	-0.047	-0.027	9.601	1.940	1.940	0.000	0.000	0.000	0.000
35	A	40	GLU	-1	-0.880	-0.926	12.113	-32.602	-32.602	0.000	0.000	0.000	0.000
36	A	41	HIS	0	-0.011	-0.013	11.903	-4.585	-4.585	0.000	0.000	0.000	0.000
37	A	42	THR	0	0.020	0.012	10.704	2.877	2.877	0.000	0.000	0.000	0.000
38	A	43	TRP	0	-0.033	-0.036	13.200	-1.766	-1.766	0.000	0.000	0.000	0.000
39	A	44	LEU	0	-0.025	-0.006	11.319	-0.147	-0.147	0.000	0.000	0.000	0.000
40	A	45	ALA	0	0.039	0.014	14.673	1.225	1.225	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.037	-0.045	15.213	-0.165	-0.165	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.074	0.047	18.035	0.407	0.407	0.000	0.000	0.000	0.000
43	A	48	HIS	0	-0.043	-0.055	21.766	0.110	0.110	0.000	0.000	0.000	0.000
44	A	49	ASP	-1	-0.885	-0.934	24.526	-20.152	-20.152	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.036	0.018	21.392	0.176	0.176	0.000	0.000	0.000	0.000
46	A	51	VAL	0	0.008	0.004	20.436	-0.136	-0.136	0.000	0.000	0.000	0.000
47	A	52	ARG	1	0.919	0.957	23.109	20.249	20.249	0.000	0.000	0.000	0.000
48	A	53	GLN	0	-0.038	-0.020	26.352	0.325	0.325	0.000	0.000	0.000	0.000
49	A	54	VAL	0	0.011	0.003	21.596	0.347	0.347	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.069	-0.040	22.366	0.098	0.098	0.000	0.000	0.000	0.000
51	A	56	GLY	0	-0.023	-0.008	26.011	0.554	0.554	0.000	0.000	0.000	0.000
52	A	57	ASP	-1	-0.777	-0.847	28.331	-19.004	-19.004	0.000	0.000	0.000	0.000
53	A	58	HIS	0	-0.036	-0.028	28.602	-0.659	-0.659	0.000	0.000	0.000	0.000
54	A	59	THR	0	-0.083	-0.058	30.675	0.470	0.470	0.000	0.000	0.000	0.000
55	A	60	ARG	1	0.904	0.934	29.634	19.472	19.472	0.000	0.000	0.000	0.000
56	A	61	PHE	0	0.025	0.013	23.386	-0.843	-0.843	0.000	0.000	0.000	0.000
57	A	62	SER	0	-0.087	-0.056	25.676	0.444	0.444	0.000	0.000	0.000	0.000
58	A	63	THR	0	-0.062	-0.065	23.931	-0.964	-0.964	0.000	0.000	0.000	0.000
59	A	64	ARG	1	0.740	0.888	24.131	21.798	21.798	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.894	0.939	19.607	29.035	29.035	0.000	0.000	0.000	0.000
61	A	66	ARG	1	0.845	0.925	21.898	26.828	26.828	0.000	0.000	0.000	0.000
62	A	67	PHE	0	-0.040	-0.037	21.409	-1.378	-1.378	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.822	-0.906	21.490	-26.674	-26.674	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.922	0.955	16.910	32.054	32.054	0.000	0.000	0.000	0.000
65	A	70	ASN	0	-0.018	-0.011	23.017	0.696	0.696	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.835	-0.886	25.198	-22.474	-22.474	0.000	0.000	0.000	0.000
67	A	72	GLU	0	-0.033	-0.045	26.913	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	73	ILE	0	0.013	0.009	25.644	-0.402	-0.402	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.097	0.045	26.477	-0.704	-0.704	0.000	0.000	0.000	0.000
70	A	75	GLY	0	-0.012	0.005	29.023	0.046	0.046	0.000	0.000	0.000	0.000
71	A	76	LYS	1	0.949	0.974	32.778	15.901	15.901	0.000	0.000	0.000	0.000
72	A	77	GLY	0	-0.064	-0.041	35.651	0.253	0.253	0.000	0.000	0.000	0.000
73	A	78	VAL	0	-0.025	0.010	30.275	0.201	0.201	0.000	0.000	0.000	0.000
74	A	79	PHE	0	-0.005	-0.002	30.415	-0.080	-0.080	0.000	0.000	0.000	0.000
75	A	80	ARG	1	0.841	0.899	28.665	20.147	20.147	0.000	0.000	0.000	0.000
76	A	81	PRO	0	0.029	0.013	24.556	0.556	0.556	0.000	0.000	0.000	0.000
77	A	82	ARG	1	0.941	0.967	27.561	19.964	19.964	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.939	-0.965	21.604	-27.376	-27.376	0.000	0.000	0.000	0.000
79	A	84	LEU	0	0.012	0.001	23.181	-0.073	-0.073	0.000	0.000	0.000	0.000
80	A	85	VAL	0	0.009	0.020	27.093	0.370	0.370	0.000	0.000	0.000	0.000
81	A	86	GLY	0	0.013	-0.004	30.540	-0.052	-0.052	0.000	0.000	0.000	0.000
82	A	87	ASN	0	-0.007	0.003	24.308	0.260	0.260	0.000	0.000	0.000	0.000
83	A	88	LEU	0	0.016	0.000	28.680	-0.130	-0.130	0.000	0.000	0.000	0.000
84	A	89	MET	0	-0.023	-0.021	24.293	-0.100	-0.100	0.000	0.000	0.000	0.000
85	A	90	ASP	-1	-0.745	-0.860	25.003	-24.890	-24.890	0.000	0.000	0.000	0.000
86	A	91	TYR	0	-0.033	-0.007	26.513	0.622	0.622	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.646	-0.769	28.468	-22.464	-22.464	0.000	0.000	0.000	0.000
88	A	93	PRO	0	-0.017	0.002	31.153	0.590	0.590	0.000	0.000	0.000	0.000
89	A	94	PRO	0	0.019	0.002	34.685	0.005	0.005	0.000	0.000	0.000	0.000
90	A	95	GLU	-1	-0.795	-0.900	34.217	-18.040	-18.040	0.000	0.000	0.000	0.000
91	A	96	HIS	0	-0.022	-0.009	30.970	0.693	0.693	0.000	0.000	0.000	0.000
92	A	97	THR	0	0.029	0.000	34.119	0.126	0.126	0.000	0.000	0.000	0.000
93	A	98	ARG	1	0.762	0.875	37.578	16.463	16.463	0.000	0.000	0.000	0.000
94	A	99	LEU	0	0.041	0.022	32.658	0.331	0.331	0.000	0.000	0.000	0.000
95	A	100	ARG	1	0.866	0.924	32.057	18.985	18.985	0.000	0.000	0.000	0.000
96	A	101	ARG	1	0.916	0.957	36.343	14.957	14.957	0.000	0.000	0.000	0.000
97	A	102	LEU	0	-0.033	-0.009	38.844	0.278	0.278	0.000	0.000	0.000	0.000
98	A	103	LEU	0	0.032	0.017	34.222	0.136	0.136	0.000	0.000	0.000	0.000
99	A	104	ALA	0	0.021	0.012	38.234	0.097	0.097	0.000	0.000	0.000	0.000
100	A	105	PRO	0	0.025	0.010	39.312	0.021	0.021	0.000	0.000	0.000	0.000
101	A	106	GLY	0	0.023	0.000	40.156	0.287	0.287	0.000	0.000	0.000	0.000
102	A	107	PHE	0	-0.017	-0.021	33.839	-0.102	-0.102	0.000	0.000	0.000	0.000
103	A	108	THR	0	-0.027	-0.005	38.870	0.072	0.072	0.000	0.000	0.000	0.000
104	A	109	HIS	0	0.056	0.017	41.938	-0.187	-0.187	0.000	0.000	0.000	0.000
105	A	110	ARG	1	0.934	0.955	42.886	12.842	12.842	0.000	0.000	0.000	0.000
106	A	111	LYS	1	0.956	0.999	41.956	14.575	14.575	0.000	0.000	0.000	0.000
107	A	112	ILE	0	0.075	0.040	37.232	0.063	0.063	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.929	0.971	40.768	13.477	13.477	0.000	0.000	0.000	0.000
109	A	114	ARG	1	0.862	0.917	43.620	13.380	13.380	0.000	0.000	0.000	0.000
110	A	115	MET	0	0.068	0.044	38.702	0.024	0.024	0.000	0.000	0.000	0.000
111	A	116	ALA	0	0.006	0.015	40.981	-0.085	-0.085	0.000	0.000	0.000	0.000
112	A	117	PRO	0	-0.002	-0.011	41.902	-0.134	-0.134	0.000	0.000	0.000	0.000
113	A	118	TYR	0	0.039	0.025	38.375	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	119	ILE	0	0.005	0.011	36.374	-0.240	-0.240	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.804	-0.900	38.701	-15.461	-15.461	0.000	0.000	0.000	0.000
116	A	121	GLN	0	-0.082	-0.023	41.106	0.112	0.112	0.000	0.000	0.000	0.000
117	A	122	ILE	0	0.008	0.007	35.541	-0.077	-0.077	0.000	0.000	0.000	0.000
118	A	123	VAL	0	-0.002	0.001	35.184	-0.328	-0.328	0.000	0.000	0.000	0.000
119	A	124	THR	0	-0.035	-0.036	37.297	-0.065	-0.065	0.000	0.000	0.000	0.000
120	A	125	GLU	-1	-0.871	-0.931	39.266	-15.409	-15.409	0.000	0.000	0.000	0.000
121	A	126	ARG	1	0.865	0.926	32.783	18.653	18.653	0.000	0.000	0.000	0.000
122	A	127	LEU	0	-0.029	0.000	35.803	-0.287	-0.287	0.000	0.000	0.000	0.000
123	A	128	ASP	-1	-0.865	-0.918	37.806	-14.905	-14.905	0.000	0.000	0.000	0.000
124	A	129	GLU	-1	-0.902	-0.939	35.578	-16.431	-16.431	0.000	0.000	0.000	0.000
125	A	130	MET	0	-0.022	-0.003	32.896	-0.382	-0.382	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.970	-0.986	35.204	-15.196	-15.196	0.000	0.000	0.000	0.000
127	A	132	ARG	1	0.796	0.869	38.437	15.704	15.704	0.000	0.000	0.000	0.000
128	A	133	GLU	-1	-0.919	-0.940	31.685	-18.636	-18.636	0.000	0.000	0.000	0.000
129	A	134	GLY	0	-0.042	-0.005	35.641	0.041	0.041	0.000	0.000	0.000	0.000
130	A	135	SER	0	-0.028	-0.006	34.918	-0.494	-0.494	0.000	0.000	0.000	0.000
131	A	136	PRO	0	-0.091	-0.057	31.144	0.306	0.306	0.000	0.000	0.000	0.000
132	A	137	ALA	0	0.094	0.049	31.469	-0.208	-0.208	0.000	0.000	0.000	0.000
133	A	138	ASP	-1	-0.732	-0.889	25.257	-25.033	-25.033	0.000	0.000	0.000	0.000
134	A	139	LEU	0	0.003	-0.003	28.151	0.356	0.356	0.000	0.000	0.000	0.000
135	A	140	ILE	0	-0.081	-0.045	22.636	0.152	0.152	0.000	0.000	0.000	0.000
136	A	141	GLU	-1	-0.932	-0.967	25.418	-22.428	-22.428	0.000	0.000	0.000	0.000
137	A	142	LEU	0	-0.017	-0.002	26.643	0.518	0.518	0.000	0.000	0.000	0.000
138	A	143	PHE	0	-0.055	-0.037	29.435	0.823	0.823	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.039	-0.023	25.912	0.171	0.171	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.883	-0.962	23.440	-26.460	-26.460	0.000	0.000	0.000	0.000
141	A	146	GLU	-1	-0.903	-0.943	26.592	-19.839	-19.839	0.000	0.000	0.000	0.000
142	A	147	VAL	0	-0.043	-0.009	30.103	0.743	0.743	0.000	0.000	0.000	0.000
143	A	148	PRO	0	0.033	0.023	27.359	0.612	0.612	0.000	0.000	0.000	0.000
144	A	149	GLY	0	0.043	0.014	29.999	0.429	0.429	0.000	0.000	0.000	0.000
145	A	150	PRO	0	0.056	0.004	30.844	0.491	0.491	0.000	0.000	0.000	0.000
146	A	151	VAL	0	0.018	0.025	33.447	0.744	0.744	0.000	0.000	0.000	0.000
147	A	152	LEU	0	-0.014	-0.012	28.951	0.508	0.508	0.000	0.000	0.000	0.000
148	A	153	CYS	0	-0.056	-0.029	33.398	0.279	0.279	0.000	0.000	0.000	0.000
149	A	154	GLU	-1	-0.799	-0.844	35.657	-14.730	-14.730	0.000	0.000	0.000	0.000
150	A	155	LEU	0	-0.059	-0.018	33.507	0.351	0.351	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.019	-0.018	32.587	0.297	0.297	0.000	0.000	0.000	0.000
152	A	157	GLY	0	0.006	0.009	37.193	0.305	0.305	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.028	0.002	35.539	0.294	0.294	0.000	0.000	0.000	0.000
154	A	159	PRO	0	0.007	0.003	39.045	0.156	0.156	0.000	0.000	0.000	0.000
155	A	160	ARG	1	0.848	0.885	39.858	14.163	14.163	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.860	-0.929	40.032	-14.477	-14.477	0.000	0.000	0.000	0.000
157	A	162	ASP	-1	-0.824	-0.884	37.919	-15.616	-15.616	0.000	0.000	0.000	0.000
158	A	163	ARG	1	0.802	0.890	35.711	15.774	15.774	0.000	0.000	0.000	0.000
159	A	164	ALA	0	0.081	0.040	33.787	-0.561	-0.561	0.000	0.000	0.000	0.000
160	A	165	MET	0	-0.029	-0.010	32.786	-0.489	-0.489	0.000	0.000	0.000	0.000
161	A	166	PHE	0	0.010	-0.019	31.919	-0.519	-0.519	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.044	0.024	29.950	-0.631	-0.631	0.000	0.000	0.000	0.000
163	A	168	GLN	0	0.051	0.038	28.190	-0.590	-0.590	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.089	-0.051	27.686	-0.581	-0.581	0.000	0.000	0.000	0.000
165	A	170	CYS	0	-0.030	-0.004	27.244	-0.809	-0.809	0.000	0.000	0.000	0.000
166	A	171	HIS	0	0.065	0.030	21.676	-0.102	-0.102	0.000	0.000	0.000	0.000
167	A	172	ARG	1	0.927	0.950	22.733	20.398	20.398	0.000	0.000	0.000	0.000
168	A	173	HIS	0	-0.054	-0.030	22.504	-0.497	-0.497	0.000	0.000	0.000	0.000
169	A	174	LEU	0	-0.020	-0.010	21.251	-0.460	-0.460	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.830	-0.901	17.797	-32.021	-32.021	0.000	0.000	0.000	0.000
171	A	176	ALA	0	-0.020	-0.017	14.122	0.099	0.099	0.000	0.000	0.000	0.000
172	A	177	SER	0	-0.024	0.002	14.149	-2.481	-2.481	0.000	0.000	0.000	0.000
173	A	178	LEU	0	-0.104	-0.037	15.213	0.760	0.760	0.000	0.000	0.000	0.000
174	A	179	SER	0	0.033	0.008	15.236	0.405	0.405	0.000	0.000	0.000	0.000
175	A	180	GLY	0	0.003	-0.019	17.345	1.286	1.286	0.000	0.000	0.000	0.000
176	A	181	ARG	1	0.959	0.964	20.291	21.874	21.874	0.000	0.000	0.000	0.000
177	A	182	ARG	1	0.985	0.992	19.771	26.994	26.994	0.000	0.000	0.000	0.000
178	A	183	ARG	1	1.028	1.029	18.054	29.541	29.541	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.015	-0.002	22.002	0.519	0.519	0.000	0.000	0.000	0.000
180	A	185	ALA	0	0.035	0.020	25.186	0.508	0.508	0.000	0.000	0.000	0.000
181	A	186	ALA	0	-0.001	0.008	24.247	0.712	0.712	0.000	0.000	0.000	0.000
182	A	187	GLY	0	0.081	0.040	25.677	0.456	0.456	0.000	0.000	0.000	0.000
183	A	188	GLU	-1	-0.997	-1.009	26.915	-18.714	-18.714	0.000	0.000	0.000	0.000
184	A	189	ALA	0	-0.062	-0.031	29.724	0.739	0.739	0.000	0.000	0.000	0.000
185	A	190	PHE	0	0.055	0.031	28.010	0.513	0.513	0.000	0.000	0.000	0.000
186	A	191	SER	0	-0.014	-0.008	30.462	0.573	0.573	0.000	0.000	0.000	0.000
187	A	192	ARG	1	0.960	0.980	32.086	17.822	17.822	0.000	0.000	0.000	0.000
188	A	193	TYR	0	-0.034	-0.042	33.995	0.376	0.376	0.000	0.000	0.000	0.000
189	A	194	LEU	0	0.009	-0.001	30.900	0.459	0.459	0.000	0.000	0.000	0.000
190	A	195	VAL	0	-0.038	-0.020	35.242	0.319	0.319	0.000	0.000	0.000	0.000
191	A	196	THR	0	-0.034	-0.022	37.793	0.538	0.538	0.000	0.000	0.000	0.000
192	A	197	MET	0	-0.053	-0.011	35.599	0.394	0.394	0.000	0.000	0.000	0.000
193	A	198	VAL	0	0.017	0.009	37.530	0.310	0.310	0.000	0.000	0.000	0.000
194	A	199	ALA	0	0.003	-0.007	40.348	0.348	0.348	0.000	0.000	0.000	0.000
195	A	200	ARG	1	0.902	0.966	40.412	15.173	15.173	0.000	0.000	0.000	0.000
196	A	201	GLU	-1	-0.808	-0.922	41.304	-14.324	-14.324	0.000	0.000	0.000	0.000
197	A	202	ARG	1	0.734	0.829	42.121	14.684	14.684	0.000	0.000	0.000	0.000
198	A	203	LYS	1	0.863	0.935	45.945	12.849	12.849	0.000	0.000	0.000	0.000
199	A	204	ASP	-1	-0.952	-0.968	47.879	-12.162	-12.162	0.000	0.000	0.000	0.000
200	A	205	PRO	0	-0.037	-0.008	46.383	-0.268	-0.268	0.000	0.000	0.000	0.000
201	A	206	GLY	0	0.055	0.036	45.136	0.204	0.204	0.000	0.000	0.000	0.000
202	A	207	ASP	-1	-0.948	-0.981	45.643	-13.417	-13.417	0.000	0.000	0.000	0.000
203	A	208	GLY	0	-0.028	-0.023	41.264	-0.121	-0.121	0.000	0.000	0.000	0.000
204	A	209	LEU	0	-0.047	-0.026	35.741	0.203	0.203	0.000	0.000	0.000	0.000
205	A	210	ILE	0	-0.020	-0.020	36.066	0.098	0.098	0.000	0.000	0.000	0.000
206	A	211	GLY	0	0.097	0.054	40.151	0.211	0.211	0.000	0.000	0.000	0.000
207	A	212	MET	0	-0.043	-0.013	41.341	0.292	0.292	0.000	0.000	0.000	0.000
208	A	213	VAL	0	-0.026	-0.019	39.532	0.208	0.208	0.000	0.000	0.000	0.000
209	A	214	VAL	0	-0.053	-0.037	42.625	0.178	0.178	0.000	0.000	0.000	0.000
210	A	215	ALA	0	0.020	0.016	45.005	0.300	0.300	0.000	0.000	0.000	0.000
211	A	216	GLU	-1	-0.945	-0.952	45.866	-13.712	-13.712	0.000	0.000	0.000	0.000
212	A	217	HIS	0	-0.059	-0.052	44.184	0.133	0.133	0.000	0.000	0.000	0.000
213	A	218	GLY	0	0.077	0.051	45.164	-0.227	-0.227	0.000	0.000	0.000	0.000
214	A	219	ASP	-1	-0.933	-0.953	45.582	-12.952	-12.952	0.000	0.000	0.000	0.000
215	A	220	THR	0	-0.114	-0.057	44.926	-0.114	-0.114	0.000	0.000	0.000	0.000
216	A	221	VAL	0	0.004	0.013	39.274	-0.449	-0.449	0.000	0.000	0.000	0.000
217	A	222	THR	0	0.039	0.026	37.572	0.159	0.159	0.000	0.000	0.000	0.000
218	A	223	ASP	-1	-0.774	-0.895	38.704	-15.319	-15.319	0.000	0.000	0.000	0.000
219	A	224	GLU	-1	-0.970	-0.999	32.980	-18.801	-18.801	0.000	0.000	0.000	0.000
220	A	225	GLU	-1	-0.789	-0.892	33.824	-17.364	-17.364	0.000	0.000	0.000	0.000
221	A	226	LEU	0	0.021	0.026	34.645	-0.474	-0.474	0.000	0.000	0.000	0.000
222	A	227	ARG	1	0.980	0.980	33.081	17.000	17.000	0.000	0.000	0.000	0.000
223	A	228	GLY	0	-0.028	0.002	30.443	-0.582	-0.582	0.000	0.000	0.000	0.000
224	A	229	VAL	0	0.036	0.006	30.348	-0.638	-0.638	0.000	0.000	0.000	0.000
225	A	230	CYS	0	-0.050	-0.016	31.831	-0.155	-0.155	0.000	0.000	0.000	0.000
226	A	231	VAL	0	-0.017	-0.009	26.028	-0.342	-0.342	0.000	0.000	0.000	0.000
227	A	232	GLN	0	-0.003	-0.022	24.767	-1.212	-1.212	0.000	0.000	0.000	0.000
228	A	233	MET	0	-0.023	0.004	27.477	-0.521	-0.521	0.000	0.000	0.000	0.000
229	A	234	MET	0	-0.006	0.000	27.288	0.091	0.091	0.000	0.000	0.000	0.000
230	A	235	LEU	0	-0.007	-0.005	21.496	-0.553	-0.553	0.000	0.000	0.000	0.000
231	A	236	ALA	0	-0.046	-0.019	23.614	-0.796	-0.796	0.000	0.000	0.000	0.000
232	A	237	GLY	0	-0.023	-0.013	25.657	-0.255	-0.255	0.000	0.000	0.000	0.000
233	A	238	ASP	-1	-0.879	-0.936	24.643	-23.933	-23.933	0.000	0.000	0.000	0.000
234	A	239	ASP	-1	-0.840	-0.933	19.407	-30.648	-30.648	0.000	0.000	0.000	0.000
235	A	240	ASN	0	-0.055	-0.033	21.864	-1.631	-1.631	0.000	0.000	0.000	0.000
236	A	241	ILE	0	-0.007	0.010	23.419	0.074	0.074	0.000	0.000	0.000	0.000
237	A	242	SER	0	0.097	0.060	23.397	-0.316	-0.316	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.022	0.005	21.537	-0.183	-0.183	0.000	0.000	0.000	0.000
239	A	244	MET	0	-0.030	-0.013	22.231	-0.375	-0.375	0.000	0.000	0.000	0.000
240	A	245	ILE	0	-0.018	0.022	25.132	0.689	0.689	0.000	0.000	0.000	0.000
241	A	246	GLY	0	0.067	0.029	23.992	0.402	0.402	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.038	-0.016	19.425	0.236	0.236	0.000	0.000	0.000	0.000
243	A	248	GLY	0	0.006	0.006	23.658	0.319	0.319	0.000	0.000	0.000	0.000
244	A	249	VAL	0	0.014	0.006	27.057	0.678	0.678	0.000	0.000	0.000	0.000
245	A	250	LEU	0	0.009	0.008	22.628	0.436	0.436	0.000	0.000	0.000	0.000
246	A	251	ALA	0	-0.006	-0.010	25.154	0.282	0.282	0.000	0.000	0.000	0.000
247	A	252	LEU	0	-0.005	-0.002	26.662	0.574	0.574	0.000	0.000	0.000	0.000
248	A	253	LEU	0	-0.018	-0.015	29.149	0.491	0.491	0.000	0.000	0.000	0.000
249	A	254	ARG	1	0.870	0.941	23.975	24.771	24.771	0.000	0.000	0.000	0.000
250	A	255	ASN	0	-0.069	-0.020	27.222	0.159	0.159	0.000	0.000	0.000	0.000
251	A	256	PRO	0	0.068	0.038	31.072	0.360	0.360	0.000	0.000	0.000	0.000
252	A	257	GLU	-1	-0.863	-0.945	33.619	-17.917	-17.917	0.000	0.000	0.000	0.000
253	A	258	GLN	0	-0.042	-0.043	31.514	0.339	0.339	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.020	0.021	34.003	0.100	0.100	0.000	0.000	0.000	0.000
255	A	260	ALA	0	-0.008	-0.002	36.057	0.276	0.276	0.000	0.000	0.000	0.000
256	A	261	ALA	0	-0.007	-0.001	36.510	0.382	0.382	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.033	-0.019	33.966	0.123	0.123	0.000	0.000	0.000	0.000
258	A	263	ARG	1	0.889	0.940	38.174	15.432	15.432	0.000	0.000	0.000	0.000
259	A	264	GLY	0	0.013	0.022	41.678	0.407	0.407	0.000	0.000	0.000	0.000
260	A	265	ASP	-1	-0.895	-0.951	43.838	-14.329	-14.329	0.000	0.000	0.000	0.000
261	A	266	VAL	0	-0.006	-0.016	41.674	-0.326	-0.326	0.000	0.000	0.000	0.000
262	A	267	PRO	0	0.059	0.014	40.700	-0.384	-0.384	0.000	0.000	0.000	0.000
263	A	268	ALA	0	-0.026	0.009	39.841	-0.375	-0.375	0.000	0.000	0.000	0.000
264	A	269	ALA	0	0.073	0.042	37.506	-0.483	-0.483	0.000	0.000	0.000	0.000
265	A	270	GLU	-1	-0.998	-1.019	36.084	-16.246	-16.246	0.000	0.000	0.000	0.000
266	A	271	ARG	1	0.882	0.948	35.092	15.184	15.184	0.000	0.000	0.000	0.000
267	A	272	ALA	0	0.040	0.022	33.540	-0.580	-0.580	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.008	0.004	31.458	-0.712	-0.712	0.000	0.000	0.000	0.000
269	A	274	ASP	-1	-0.792	-0.878	30.214	-20.352	-20.352	0.000	0.000	0.000	0.000
270	A	275	GLU	-1	-0.681	-0.790	29.106	-21.560	-21.560	0.000	0.000	0.000	0.000
271	A	276	LEU	0	0.023	0.014	27.318	-0.927	-0.927	0.000	0.000	0.000	0.000
272	A	277	ILE	0	-0.038	-0.025	25.654	-1.077	-1.077	0.000	0.000	0.000	0.000
273	A	278	ARG	1	0.734	0.843	24.665	21.273	21.273	0.000	0.000	0.000	0.000
274	A	279	TYR	0	-0.016	-0.001	22.785	-1.088	-1.088	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.021	0.018	21.448	-1.318	-1.318	0.000	0.000	0.000	0.000
276	A	281	THR	0	-0.022	0.005	20.019	-1.363	-1.363	0.000	0.000	0.000	0.000
277	A	282	VAL	0	0.030	0.038	19.263	-1.591	-1.591	0.000	0.000	0.000	0.000
278	A	283	PRO	0	-0.009	0.008	18.192	-2.061	-2.061	0.000	0.000	0.000	0.000
279	A	284	TYR	0	0.023	0.010	13.008	0.688	0.688	0.000	0.000	0.000	0.000
280	A	285	ALA	0	-0.018	-0.019	15.459	-0.399	-0.399	0.000	0.000	0.000	0.000
281	A	286	PRO	0	-0.029	0.012	17.287	0.454	0.454	0.000	0.000	0.000	0.000
282	A	287	THR	0	-0.023	-0.023	18.995	-1.486	-1.486	0.000	0.000	0.000	0.000
283	A	288	PRO	0	-0.012	0.000	16.772	0.868	0.868	0.000	0.000	0.000	0.000
284	A	289	ARG	1	0.893	0.951	19.202	26.526	26.526	0.000	0.000	0.000	0.000
285	A	290	THR	0	-0.004	0.004	20.862	-1.264	-1.264	0.000	0.000	0.000	0.000
286	A	291	ALA	0	0.012	0.014	22.476	1.144	1.144	0.000	0.000	0.000	0.000
287	A	292	ILE	0	-0.049	-0.037	24.737	-0.080	-0.080	0.000	0.000	0.000	0.000
288	A	293	GLU	-1	-0.937	-0.977	28.228	-17.769	-17.769	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.888	-0.941	27.700	-21.504	-21.504	0.000	0.000	0.000	0.000
290	A	295	SER	0	-0.060	-0.035	27.046	0.653	0.653	0.000	0.000	0.000	0.000
291	A	296	THR	0	-0.012	-0.003	26.819	-0.479	-0.479	0.000	0.000	0.000	0.000
292	A	297	VAL	0	-0.029	-0.016	23.442	0.200	0.200	0.000	0.000	0.000	0.000
293	A	298	GLY	0	0.039	0.011	24.988	-0.729	-0.729	0.000	0.000	0.000	0.000
294	A	299	ASP	-1	-0.951	-0.970	25.806	-19.886	-19.886	0.000	0.000	0.000	0.000
295	A	300	GLN	0	-0.044	-0.011	20.497	0.489	0.489	0.000	0.000	0.000	0.000
296	A	301	VAL	0	-0.034	-0.028	24.733	0.639	0.639	0.000	0.000	0.000	0.000
297	A	302	ILE	0	-0.027	0.001	21.075	-0.874	-0.874	0.000	0.000	0.000	0.000
298	A	303	LYS	1	0.950	0.957	23.195	23.186	23.186	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.024	0.007	23.932	-0.910	-0.910	0.000	0.000	0.000	0.000
300	A	305	GLY	0	-0.063	-0.036	23.794	-0.090	-0.090	0.000	0.000	0.000	0.000
301	A	306	GLU	-1	-0.859	-0.902	19.599	-29.056	-29.056	0.000	0.000	0.000	0.000
302	A	307	THR	0	-0.017	-0.023	16.566	1.629	1.629	0.000	0.000	0.000	0.000
303	A	308	VAL	0	-0.002	0.003	17.333	-1.177	-1.177	0.000	0.000	0.000	0.000
304	A	309	LEU	0	-0.014	-0.005	12.370	0.353	0.353	0.000	0.000	0.000	0.000
305	A	310	CYS	0	-0.022	0.000	16.234	0.129	0.129	0.000	0.000	0.000	0.000
306	A	311	SER	0	0.083	0.036	14.412	-0.056	-0.056	0.000	0.000	0.000	0.000
307	A	312	LEU	0	-0.025	-0.011	16.494	1.112	1.112	0.000	0.000	0.000	0.000
308	A	313	PRO	0	0.002	-0.004	15.987	1.202	1.202	0.000	0.000	0.000	0.000
309	A	314	THR	0	-0.027	-0.011	16.075	0.132	0.132	0.000	0.000	0.000	0.000
310	A	315	ALA	0	0.023	0.020	18.541	1.322	1.322	0.000	0.000	0.000	0.000
311	A	316	ASN	0	-0.001	-0.033	21.653	1.980	1.980	0.000	0.000	0.000	0.000
312	A	317	ARG	1	0.722	0.829	20.148	28.308	28.308	0.000	0.000	0.000	0.000
313	A	318	ASP	-1	-0.774	-0.873	22.710	-23.728	-23.728	0.000	0.000	0.000	0.000
314	A	319	PRO	0	-0.011	-0.018	24.255	0.773	0.773	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.042	-0.013	27.102	0.832	0.832	0.000	0.000	0.000	0.000
316	A	321	LEU	0	-0.092	-0.024	26.401	0.574	0.574	0.000	0.000	0.000	0.000
317	A	322	LEU	0	-0.018	-0.022	27.184	0.688	0.688	0.000	0.000	0.000	0.000
318	A	323	PRO	0	0.009	0.009	28.923	-0.563	-0.563	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.846	-0.937	28.657	-19.959	-19.959	0.000	0.000	0.000	0.000
320	A	325	ALA	0	0.043	0.033	25.146	0.050	0.050	0.000	0.000	0.000	0.000
321	A	326	ASP	-1	-0.755	-0.843	21.616	-27.017	-27.017	0.000	0.000	0.000	0.000
322	A	327	ARG	1	0.834	0.921	24.261	18.324	18.324	0.000	0.000	0.000	0.000
323	A	328	LEU	0	0.004	0.009	27.013	0.016	0.016	0.000	0.000	0.000	0.000
324	A	329	ASP	-1	-0.797	-0.879	28.433	-17.024	-17.024	0.000	0.000	0.000	0.000
325	A	330	VAL	0	-0.044	-0.023	32.092	0.136	0.136	0.000	0.000	0.000	0.000
326	A	331	THR	0	-0.081	-0.055	33.793	0.546	0.546	0.000	0.000	0.000	0.000
327	A	332	ARG	1	0.763	0.873	29.045	20.374	20.374	0.000	0.000	0.000	0.000
328	A	333	GLU	-1	-0.941	-0.979	36.033	-15.392	-15.392	0.000	0.000	0.000	0.000
329	A	334	ALA	0	-0.008	0.002	33.858	-0.437	-0.437	0.000	0.000	0.000	0.000
330	A	335	VAL	0	0.042	0.029	29.931	0.305	0.305	0.000	0.000	0.000	0.000
331	A	336	PRO	0	-0.026	-0.010	31.406	-0.387	-0.387	0.000	0.000	0.000	0.000
332	A	337	HIS	0	-0.012	-0.021	26.549	-1.145	-1.145	0.000	0.000	0.000	0.000
333	A	338	VAL	0	0.000	-0.020	23.228	0.439	0.439	0.000	0.000	0.000	0.000
334	A	339	ALA	0	0.021	0.031	23.420	-0.850	-0.850	0.000	0.000	0.000	0.000
335	A	340	PHE	0	0.004	-0.005	24.366	-0.537	-0.537	0.000	0.000	0.000	0.000
336	A	341	GLY	0	0.063	0.032	24.947	0.433	0.433	0.000	0.000	0.000	0.000
337	A	342	HIS	0	-0.009	-0.007	25.893	0.785	0.785	0.000	0.000	0.000	0.000
338	A	343	GLY	0	0.050	0.039	28.349	-0.327	-0.327	0.000	0.000	0.000	0.000
339	A	344	VAL	0	-0.004	-0.009	30.938	0.114	0.114	0.000	0.000	0.000	0.000
340	A	345	HIS	0	-0.001	-0.014	27.462	0.175	0.175	0.000	0.000	0.000	0.000
341	A	346	HIS	0	-0.062	-0.014	28.652	-0.097	-0.097	0.000	0.000	0.000	0.000
342	A	347	CYS	0	0.001	0.002	28.136	0.861	0.861	0.000	0.000	0.000	0.000
343	A	348	LEU	0	-0.008	-0.005	29.977	0.505	0.505	0.000	0.000	0.000	0.000
344	A	349	GLY	0	0.056	0.022	31.383	0.575	0.575	0.000	0.000	0.000	0.000
345	A	350	ALA	0	0.000	0.005	31.415	0.089	0.089	0.000	0.000	0.000	0.000
346	A	351	ALA	0	-0.022	-0.013	32.388	0.100	0.100	0.000	0.000	0.000	0.000
347	A	352	LEU	0	0.013	0.000	33.932	0.269	0.269	0.000	0.000	0.000	0.000
348	A	353	ALA	0	0.064	0.028	29.939	0.083	0.083	0.000	0.000	0.000	0.000
349	A	354	ARG	1	0.849	0.911	31.936	18.983	18.983	0.000	0.000	0.000	0.000
350	A	355	LEU	0	-0.052	-0.026	33.897	0.291	0.291	0.000	0.000	0.000	0.000
351	A	356	GLU	-1	-0.841	-0.946	32.013	-19.469	-19.469	0.000	0.000	0.000	0.000
352	A	357	LEU	0	0.024	0.015	28.504	0.120	0.120	0.000	0.000	0.000	0.000
353	A	358	ARG	1	0.934	0.984	32.627	16.192	16.192	0.000	0.000	0.000	0.000
354	A	359	ILE	0	-0.043	-0.014	36.020	0.319	0.319	0.000	0.000	0.000	0.000
355	A	360	ALA	0	0.032	0.020	32.974	0.242	0.242	0.000	0.000	0.000	0.000
356	A	361	TYR	0	-0.008	-0.031	28.166	0.180	0.180	0.000	0.000	0.000	0.000
357	A	362	THR	0	-0.047	-0.036	34.742	0.348	0.348	0.000	0.000	0.000	0.000
358	A	363	ALA	0	-0.033	-0.027	38.315	0.365	0.365	0.000	0.000	0.000	0.000
359	A	364	LEU	0	0.028	0.030	32.830	0.309	0.309	0.000	0.000	0.000	0.000
360	A	365	TRP	0	0.040	0.013	31.738	0.090	0.090	0.000	0.000	0.000	0.000
361	A	366	ARG	1	0.750	0.865	38.779	15.391	15.391	0.000	0.000	0.000	0.000
362	A	367	ARG	1	0.798	0.895	39.894	15.592	15.592	0.000	0.000	0.000	0.000
363	A	368	PHE	0	0.034	0.013	37.379	0.250	0.250	0.000	0.000	0.000	0.000
364	A	369	PRO	0	-0.055	-0.037	39.073	-0.375	-0.375	0.000	0.000	0.000	0.000
365	A	370	ASP	-1	-0.902	-0.950	39.559	-15.377	-15.377	0.000	0.000	0.000	0.000
366	A	371	LEU	0	-0.030	-0.003	33.336	-0.267	-0.267	0.000	0.000	0.000	0.000
367	A	372	ARG	1	0.870	0.946	33.587	18.254	18.254	0.000	0.000	0.000	0.000
368	A	373	LEU	0	0.019	0.006	27.385	-0.198	-0.198	0.000	0.000	0.000	0.000
369	A	374	ALA	0	-0.019	-0.016	29.761	0.499	0.499	0.000	0.000	0.000	0.000
370	A	375	ASP	-1	-0.890	-0.957	26.156	-22.616	-22.616	0.000	0.000	0.000	0.000
371	A	376	PRO	0	-0.077	-0.049	27.405	-0.680	-0.680	0.000	0.000	0.000	0.000
372	A	377	ASP	-1	-0.918	-0.953	26.854	-21.854	-21.854	0.000	0.000	0.000	0.000
373	A	378	GLY	0	0.003	0.029	24.206	-0.898	-0.898	0.000	0.000	0.000	0.000
374	A	379	ALA	0	-0.066	-0.043	18.673	-0.473	-0.473	0.000	0.000	0.000	0.000
375	A	380	THR	0	-0.016	-0.014	19.809	0.422	0.422	0.000	0.000	0.000	0.000
376	A	381	GLU	-1	-0.798	-0.872	17.484	-31.176	-31.176	0.000	0.000	0.000	0.000
377	A	382	PHE	0	0.025	0.011	15.328	0.862	0.862	0.000	0.000	0.000	0.000
378	A	383	ARG	1	0.813	0.886	15.420	29.832	29.832	0.000	0.000	0.000	0.000
379	A	384	LEU	0	0.003	-0.012	10.348	-0.631	-0.631	0.000	0.000	0.000	0.000
380	A	385	SER	0	-0.045	-0.024	10.504	-2.156	-2.156	0.000	0.000	0.000	0.000
381	A	386	THR	0	0.012	0.020	11.814	-0.774	-0.774	0.000	0.000	0.000	0.000
382	A	387	PRO	0	-0.031	-0.029	13.895	-1.697	-1.697	0.000	0.000	0.000	0.000
383	A	388	ALA	0	0.008	0.011	15.750	0.184	0.184	0.000	0.000	0.000	0.000
384	A	389	TYR	0	-0.033	-0.017	14.735	-1.174	-1.174	0.000	0.000	0.000	0.000
385	A	390	GLY	0	0.086	0.012	16.953	2.117	2.117	0.000	0.000	0.000	0.000
386	A	391	ILE	0	-0.101	-0.029	18.290	-1.551	-1.551	0.000	0.000	0.000	0.000
387	A	392	SER	0	-0.064	-0.049	17.830	0.288	0.288	0.000	0.000	0.000	0.000
388	A	393	ARG	1	0.905	0.937	19.907	26.895	26.895	0.000	0.000	0.000	0.000
389	A	394	LEU	0	-0.046	-0.028	22.437	-0.639	-0.639	0.000	0.000	0.000	0.000
390	A	395	MET	0	-0.004	0.025	25.316	0.607	0.607	0.000	0.000	0.000	0.000
391	A	396	VAL	0	-0.015	-0.007	28.009	0.012	0.012	0.000	0.000	0.000	0.000
392	A	397	THR	0	-0.003	-0.021	31.445	0.255	0.255	0.000	0.000	0.000	0.000
393	A	398	TRP	-1	-0.864	-0.928	34.367	-16.511	-16.511	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ARG)