FMO DATABASE

FMODB ID: LVML9

Calculation Name: 1FNN-A-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-diphosphate | magnesium ion

Ligand 3-letter code: ADP | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FNN

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZYK1

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	388
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6309630.86665
FMO2-HF: Nuclear repulsion	6158134.827344
FMO2-HF: Total energy	-151496.039306
FMO2-MP2: Total energy	-151948.790968

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:ALA)

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

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.
-31.158	-25.26	2.798	-3.869	-4.824	-0.039

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.799 / q_NPA : 0.898

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	VAL	0	0.019	0.007	3.115	7.515	9.050	0.025	-0.672	-0.887	-0.001
4	A	4	VAL	0	-0.068	-0.037	2.581	-14.485	-12.601	1.166	-1.358	-1.692	-0.016
5	A	5	ASP	-1	-0.812	-0.881	4.747	-21.540	-21.481	-0.001	-0.003	-0.055	0.000
210	A	210	ALA	0	0.017	0.017	4.316	1.531	1.656	-0.001	-0.031	-0.092	0.000
254	A	254	GLN	0	0.042	0.023	2.537	-18.050	-15.799	1.610	-1.805	-2.056	-0.022
255	A	255	GLN	0	-0.059	-0.027	5.371	0.081	0.125	-0.001	0.000	-0.042	0.000
6	A	6	ASP	-1	-0.893	-0.957	7.907	-25.595	-25.595	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.023	-0.026	9.178	2.769	2.769	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.020	-0.005	11.395	2.061	2.061	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.025	-0.017	8.934	1.504	1.504	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.020	0.002	13.488	1.424	1.424	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.019	-0.038	15.884	0.419	0.419	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.071	-0.026	18.346	0.661	0.661	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.022	0.032	15.335	0.831	0.831	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.006	-0.011	18.758	0.270	0.270	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.017	0.024	19.067	-0.311	-0.311	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.985	0.981	19.903	14.365	14.365	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.815	0.889	18.454	15.934	15.934	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.006	-0.003	22.914	-0.489	-0.489	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.042	0.034	23.310	0.505	0.505	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.021	-0.027	26.411	0.332	0.332	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.773	0.875	28.199	10.584	10.584	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.798	-0.899	29.190	-10.489	-10.489	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.003	0.011	32.050	0.151	0.151	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.016	-0.012	32.703	0.061	0.061	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.003	0.002	29.959	0.155	0.155	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.025	0.014	33.529	0.287	0.287	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.003	-0.014	36.777	0.119	0.119	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.005	-0.003	33.631	0.183	0.183	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.845	-0.889	36.680	-8.102	-8.102	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.001	-0.005	38.409	0.192	0.192	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.066	-0.020	40.995	0.201	0.201	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.008	-0.013	37.262	0.142	0.142	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.045	0.027	39.598	0.060	0.060	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.011	-0.007	40.389	-0.069	-0.069	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.027	0.009	41.762	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.018	-0.018	37.212	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.878	0.949	39.730	7.566	7.566	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.019	-0.011	42.969	0.115	0.115	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.024	0.032	44.517	0.087	0.087	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.023	0.000	46.493	0.121	0.121	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.016	0.010	49.543	0.203	0.203	0.000	0.000	0.000	0.000
42	A	42	HIS	0	0.011	-0.003	46.632	0.163	0.163	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.001	-0.011	45.587	-0.159	-0.159	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.043	0.005	43.637	0.041	0.041	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.858	0.891	42.954	6.421	6.421	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.016	0.004	39.554	0.026	0.026	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.025	0.014	40.135	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.032	-0.014	34.004	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.022	-0.008	36.464	-0.058	-0.058	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.060	0.028	34.182	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.816	0.920	27.991	10.518	10.518	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.029	0.008	28.576	-0.165	-0.165	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.066	0.048	25.464	-0.055	-0.055	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.026	-0.003	25.757	-0.325	-0.325	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.091	0.034	26.154	0.171	0.171	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.835	0.942	27.115	9.688	9.688	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.029	-0.008	27.007	0.014	0.014	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.010	0.006	22.932	0.077	0.077	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.012	-0.009	26.155	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.023	0.010	29.081	0.179	0.179	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.898	0.962	25.295	11.192	11.192	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.804	0.899	23.629	12.434	12.434	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.007	0.001	28.175	0.122	0.122	0.000	0.000	0.000	0.000
64	A	64	TRP	0	0.051	0.011	30.029	0.194	0.194	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.866	-0.914	25.079	-12.066	-12.066	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.010	-0.001	29.172	0.072	0.072	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.104	-0.101	31.415	0.422	0.422	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.822	0.925	27.740	10.720	10.720	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.842	-0.904	31.348	-9.635	-9.635	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.807	0.901	34.710	8.868	8.868	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.027	-0.024	37.295	0.201	0.201	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.041	0.021	39.514	-0.102	-0.102	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.037	-0.006	39.764	0.039	0.039	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.942	0.962	37.984	7.401	7.401	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.000	-0.002	30.386	0.015	0.015	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.013	0.012	34.773	-0.165	-0.165	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.060	-0.066	29.601	-0.043	-0.043	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.022	0.012	33.469	-0.086	-0.086	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.027	0.014	29.145	0.186	0.186	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.082	0.030	32.974	0.107	0.107	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.004	-0.002	30.563	0.188	0.188	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.024	0.005	29.389	0.053	0.053	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.057	-0.040	32.835	0.156	0.156	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.924	0.951	34.417	8.638	8.638	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.011	0.001	39.654	0.216	0.216	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.087	0.018	42.361	-0.114	-0.114	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.041	0.020	44.165	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.008	0.008	39.062	-0.071	-0.071	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.007	0.003	39.516	-0.139	-0.139	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.008	-0.002	40.586	-0.100	-0.100	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.042	0.025	41.357	0.029	0.029	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.820	-0.883	34.245	-8.943	-8.943	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.006	-0.018	38.056	-0.108	-0.108	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.018	0.013	40.193	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.851	0.911	32.671	8.830	8.830	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.035	-0.014	36.524	-0.138	-0.138	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.020	-0.017	37.646	-0.068	-0.068	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.057	-0.013	38.354	0.139	0.139	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.008	0.021	41.859	0.145	0.145	0.000	0.000	0.000	0.000
100	A	100	PRO	0	-0.025	-0.010	44.795	-0.063	-0.063	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.023	0.012	44.294	0.107	0.107	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.023	0.016	48.137	0.023	0.023	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.961	0.968	50.934	5.815	5.815	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.824	0.901	52.486	5.577	5.577	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.047	0.019	51.745	-0.082	-0.082	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.041	-0.010	50.662	0.139	0.139	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.013	-0.024	52.200	-0.076	-0.076	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.843	0.898	48.259	6.157	6.157	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.840	-0.927	51.553	-5.768	-5.768	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.773	-0.834	54.164	-5.580	-5.580	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.008	-0.009	47.574	-0.065	-0.065	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.030	-0.011	48.714	-0.122	-0.122	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.002	0.004	50.789	-0.040	-0.040	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.022	0.019	48.865	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.011	-0.010	44.884	-0.089	-0.089	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.013	-0.017	48.452	-0.058	-0.058	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.903	-0.953	51.224	-5.906	-5.906	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.035	0.020	47.210	-0.167	-0.167	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.050	-0.037	44.866	-0.102	-0.102	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.838	0.923	48.393	5.525	5.525	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.892	-0.958	51.984	-5.654	-5.654	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.726	0.839	43.703	6.834	6.834	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.812	-0.885	48.021	-6.447	-6.447	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.058	-0.012	43.778	-0.195	-0.195	0.000	0.000	0.000	0.000
125	A	125	TYR	0	0.009	0.012	44.006	0.092	0.092	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.020	-0.007	40.661	-0.232	-0.232	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.003	-0.003	34.839	0.060	0.060	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.010	0.012	37.804	-0.206	-0.206	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.009	-0.011	33.570	0.007	0.007	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.014	0.010	36.347	-0.044	-0.044	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.710	-0.848	30.494	-9.861	-9.861	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.904	-0.956	30.948	-9.644	-9.644	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.026	0.011	34.383	0.132	0.132	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.020	-0.016	33.578	0.222	0.222	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.093	-0.045	34.518	0.105	0.105	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.038	0.002	38.561	0.070	0.070	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.042	0.027	41.580	0.063	0.063	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.060	0.008	45.304	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.782	-0.865	47.205	-6.322	-6.322	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.022	0.016	43.423	0.056	0.056	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.020	0.013	41.805	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.004	-0.034	45.321	0.038	0.038	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.069	-0.037	47.865	0.114	0.114	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.003	-0.012	43.971	0.041	0.041	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.025	-0.008	45.176	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.986	0.999	47.319	5.878	5.878	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.016	0.026	46.961	0.068	0.068	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.035	0.013	48.210	0.043	0.043	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.015	-0.030	48.990	0.046	0.046	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.866	-0.898	52.417	-5.521	-5.521	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.015	0.004	53.646	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.873	-0.935	54.632	-5.363	-5.363	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.810	0.890	55.381	5.532	5.532	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.005	0.008	49.728	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.007	0.010	53.087	-0.051	-0.051	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.038	0.023	51.402	0.013	0.013	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.014	-0.008	49.842	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.783	0.869	47.547	6.124	6.124	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.034	-0.016	43.661	-0.169	-0.169	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.017	0.028	41.528	0.090	0.090	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.024	-0.013	40.673	-0.140	-0.140	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.028	-0.012	36.499	0.034	0.034	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.015	0.016	38.451	-0.084	-0.084	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.017	0.003	33.030	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.015	-0.003	36.472	0.099	0.099	0.000	0.000	0.000	0.000
166	A	166	HIS	0	0.029	0.005	32.168	-0.124	-0.124	0.000	0.000	0.000	0.000
167	A	167	ASN	0	0.002	-0.007	36.125	0.111	0.111	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.714	-0.836	39.593	-7.337	-7.337	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.018	0.024	42.433	0.174	0.174	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.018	-0.010	40.143	0.120	0.120	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.003	-0.005	42.791	0.087	0.087	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.041	-0.036	45.753	0.251	0.251	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.002	0.005	45.183	0.218	0.218	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.012	0.017	45.865	0.048	0.048	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.747	-0.823	49.656	-5.855	-5.855	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.007	-0.025	52.590	-0.090	-0.090	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.024	-0.027	54.053	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.019	-0.038	48.903	-0.043	-0.043	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.870	0.942	49.003	6.083	6.083	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.003	-0.001	49.643	-0.099	-0.099	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.039	0.003	48.691	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	182	MET	0	0.023	0.021	44.723	-0.122	-0.122	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.011	0.013	45.806	-0.145	-0.145	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.918	0.944	46.933	6.271	6.271	0.000	0.000	0.000	0.000
185	A	185	TYR	0	0.029	0.039	43.997	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.028	-0.013	41.220	-0.153	-0.153	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.010	0.006	36.361	0.011	0.011	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.820	0.864	37.219	7.445	7.445	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.004	-0.009	30.974	-0.087	-0.087	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.028	0.010	32.864	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.004	-0.002	30.637	-0.318	-0.318	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.026	0.011	25.983	0.141	0.141	0.000	0.000	0.000	0.000
193	A	193	THR	0	0.044	0.006	28.721	-0.193	-0.193	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.844	0.929	26.335	10.816	10.816	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.787	-0.856	25.177	-11.693	-11.693	0.000	0.000	0.000	0.000
196	A	196	GLN	0	0.018	0.014	25.211	-0.336	-0.336	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.014	0.001	21.697	-0.393	-0.393	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.010	0.005	20.192	-0.818	-0.818	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.830	-0.904	20.377	-13.567	-13.567	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.053	-0.027	19.669	-0.666	-0.666	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.015	-0.012	16.636	-0.860	-0.860	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.018	0.010	15.764	-1.464	-1.464	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.851	-0.917	16.031	-16.539	-16.539	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.840	0.914	14.286	16.288	16.288	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.012	0.006	11.676	-1.568	-1.568	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.914	0.958	11.040	15.269	15.269	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.037	-0.005	12.306	-0.373	-0.373	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.053	0.030	9.435	-0.483	-0.483	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.037	-0.020	6.752	-3.465	-3.465	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.912	-0.940	6.465	-21.605	-21.605	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.009	0.006	8.611	-1.940	-1.940	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.056	-0.038	6.562	0.806	0.806	0.000	0.000	0.000	0.000
214	A	214	TYR	0	0.011	-0.002	8.555	1.146	1.146	0.000	0.000	0.000	0.000
215	A	215	SER	0	0.058	0.027	11.960	0.498	0.498	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.823	-0.918	15.666	-14.132	-14.132	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.855	-0.932	18.878	-14.982	-14.982	0.000	0.000	0.000	0.000
218	A	218	ILE	0	0.022	0.009	13.779	0.555	0.555	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.006	0.001	14.314	0.205	0.205	0.000	0.000	0.000	0.000
220	A	220	GLN	0	-0.042	-0.021	18.057	1.058	1.058	0.000	0.000	0.000	0.000
221	A	221	MET	0	0.001	0.032	19.441	0.272	0.272	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.009	0.001	15.402	0.542	0.542	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.013	0.014	19.979	0.612	0.612	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.778	-0.863	22.643	-11.463	-11.463	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.007	0.022	21.465	0.609	0.609	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.017	-0.026	21.865	0.526	0.526	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.009	0.003	24.963	0.333	0.333	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.009	-0.009	26.881	0.201	0.201	0.000	0.000	0.000	0.000
229	A	229	GLN	0	0.048	0.010	30.688	-0.366	-0.366	0.000	0.000	0.000	0.000
230	A	230	THR	0	0.020	0.009	32.956	0.183	0.183	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.002	-0.012	35.229	-0.122	-0.122	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.047	0.025	36.345	0.009	0.009	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.851	-0.910	32.789	-9.559	-9.559	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.041	-0.042	32.956	-0.321	-0.321	0.000	0.000	0.000	0.000
235	A	235	ASN	0	0.012	0.005	32.279	-0.171	-0.171	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.881	0.960	28.057	10.179	10.179	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.003	-0.007	27.733	0.289	0.289	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.851	-0.918	24.347	-12.043	-12.043	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.072	0.013	22.058	-0.432	-0.432	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.847	0.922	20.454	12.843	12.843	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.002	-0.006	19.612	-0.709	-0.709	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.043	0.022	19.688	-0.561	-0.561	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.001	-0.005	15.124	-0.916	-0.916	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.813	-0.879	14.914	-17.278	-17.278	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.035	0.020	15.312	-0.909	-0.909	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.002	0.018	12.237	-1.004	-1.004	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.004	-0.001	8.438	-2.600	-2.600	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.885	0.933	10.202	14.492	14.492	0.000	0.000	0.000	0.000
249	A	249	SER	0	0.018	-0.009	11.724	-0.646	-0.646	0.000	0.000	0.000	0.000
250	A	250	ALA	0	-0.004	-0.012	7.222	-1.426	-1.426	0.000	0.000	0.000	0.000
251	A	251	TYR	0	0.001	-0.001	6.952	-5.315	-5.315	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.035	0.012	8.160	-1.369	-1.369	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.010	0.011	8.047	0.274	0.274	0.000	0.000	0.000	0.000
256	A	256	ASN	0	-0.044	-0.021	8.228	3.620	3.620	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.008	0.010	6.801	1.572	1.572	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.786	0.866	7.473	24.501	24.501	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.959	0.964	5.009	30.031	30.031	0.000	0.000	0.000	0.000
260	A	260	HIS	0	-0.036	-0.035	6.074	-2.482	-2.482	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.036	-0.010	8.967	0.754	0.754	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.023	0.019	10.833	1.329	1.329	0.000	0.000	0.000	0.000
263	A	263	PRO	0	0.026	-0.006	14.095	0.016	0.016	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.861	-0.930	15.433	-17.593	-17.593	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.731	-0.818	12.044	-24.160	-24.160	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.020	0.022	14.629	0.321	0.321	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.896	0.954	16.928	15.021	15.021	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.853	0.918	16.804	17.405	17.405	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.003	-0.017	14.997	0.109	0.109	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.036	-0.018	17.374	0.660	0.660	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.859	0.895	20.698	12.211	12.211	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.944	-0.958	18.324	-14.765	-14.765	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.112	-0.050	19.647	0.257	0.257	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.070	-0.034	22.495	0.457	0.457	0.000	0.000	0.000	0.000
275	A	275	PHE	0	-0.023	-0.005	25.510	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.044	0.028	27.132	-0.277	-0.277	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.051	-0.032	27.939	0.323	0.323	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.022	-0.005	30.878	0.041	0.041	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.778	-0.911	34.225	-8.530	-8.530	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.889	-0.941	36.014	-7.902	-7.902	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.027	-0.019	36.400	0.196	0.196	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.014	-0.009	32.810	0.079	0.079	0.000	0.000	0.000	0.000
283	A	283	ILE	0	0.010	0.002	37.414	0.124	0.124	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.001	0.006	40.800	0.164	0.164	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.055	-0.009	36.746	0.105	0.105	0.000	0.000	0.000	0.000
286	A	286	PRO	0	0.022	0.007	41.427	0.068	0.068	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.082	0.064	42.187	-0.211	-0.211	0.000	0.000	0.000	0.000
288	A	288	HIS	0	-0.002	-0.015	41.581	-0.325	-0.325	0.000	0.000	0.000	0.000
289	A	289	GLU	0	-0.070	-0.074	38.559	-0.100	-0.100	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.783	0.884	37.615	7.354	7.354	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.035	0.017	36.786	-0.298	-0.298	0.000	0.000	0.000	0.000
292	A	292	PHE	0	-0.007	-0.016	36.263	-0.240	-0.240	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.014	0.007	31.502	-0.284	-0.284	0.000	0.000	0.000	0.000
294	A	294	LEU	0	0.003	0.002	32.291	-0.386	-0.386	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.023	0.025	32.196	-0.289	-0.289	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.010	-0.003	29.172	-0.331	-0.331	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.016	-0.010	27.726	-0.498	-0.498	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.818	0.872	27.369	8.923	8.923	0.000	0.000	0.000	0.000
299	A	299	SER	0	0.015	-0.015	28.096	-0.214	-0.214	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.067	-0.027	24.034	-0.501	-0.501	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.785	0.894	23.333	11.190	11.190	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.020	0.000	23.915	-0.388	-0.388	0.000	0.000	0.000	0.000
303	A	303	SER	0	-0.038	-0.039	23.905	-0.626	-0.626	0.000	0.000	0.000	0.000
304	A	304	HIS	0	-0.034	-0.010	18.440	-0.937	-0.937	0.000	0.000	0.000	0.000
305	A	305	THR	0	-0.018	0.004	18.814	-1.441	-1.441	0.000	0.000	0.000	0.000
306	A	306	PRO	0	-0.042	-0.045	18.480	0.380	0.380	0.000	0.000	0.000	0.000
307	A	307	TYR	0	-0.046	-0.050	21.142	0.331	0.331	0.000	0.000	0.000	0.000
308	A	308	ILE	0	0.020	0.031	24.883	-0.077	-0.077	0.000	0.000	0.000	0.000
309	A	309	THR	0	0.032	0.005	27.775	0.334	0.334	0.000	0.000	0.000	0.000
310	A	310	PHE	0	0.044	0.025	31.108	0.046	0.046	0.000	0.000	0.000	0.000
311	A	311	GLY	0	-0.009	-0.013	34.540	0.147	0.147	0.000	0.000	0.000	0.000
312	A	312	ASP	-1	-0.944	-0.938	29.451	-10.660	-10.660	0.000	0.000	0.000	0.000
313	A	313	ALA	0	0.086	0.032	32.663	0.135	0.135	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.827	-0.920	33.833	-7.730	-7.730	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.855	-0.917	35.834	-7.915	-7.915	0.000	0.000	0.000	0.000
316	A	316	SER	0	-0.008	0.003	32.343	0.193	0.193	0.000	0.000	0.000	0.000
317	A	317	TYR	0	-0.011	-0.020	35.141	0.180	0.180	0.000	0.000	0.000	0.000
318	A	318	LYS	1	0.814	0.898	37.787	7.990	7.990	0.000	0.000	0.000	0.000
319	A	319	ILE	0	0.003	0.011	36.062	0.166	0.166	0.000	0.000	0.000	0.000
320	A	320	VAL	0	0.005	-0.001	35.502	0.120	0.120	0.000	0.000	0.000	0.000
321	A	321	CYS	0	-0.114	-0.050	38.586	0.150	0.150	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.897	-0.940	42.239	-6.840	-6.840	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.882	-0.905	37.190	-8.661	-8.661	0.000	0.000	0.000	0.000
324	A	324	TYR	0	-0.024	-0.026	37.447	0.033	0.033	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.014	0.023	43.353	0.151	0.151	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.846	-0.923	44.505	-6.623	-6.623	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.932	0.955	46.049	6.119	6.119	0.000	0.000	0.000	0.000
328	A	328	PRO	0	0.007	0.006	43.245	-0.016	-0.016	0.000	0.000	0.000	0.000
329	A	329	ARG	1	0.867	0.923	44.407	6.982	6.982	0.000	0.000	0.000	0.000
330	A	330	VAL	0	0.042	0.013	44.539	-0.134	-0.134	0.000	0.000	0.000	0.000
331	A	331	HIS	0	-0.013	-0.029	39.915	-0.034	-0.034	0.000	0.000	0.000	0.000
332	A	332	SER	0	0.038	0.011	42.740	-0.158	-0.158	0.000	0.000	0.000	0.000
333	A	333	GLN	0	0.022	0.023	44.554	-0.078	-0.078	0.000	0.000	0.000	0.000
334	A	334	LEU	0	0.043	0.029	39.730	-0.100	-0.100	0.000	0.000	0.000	0.000
335	A	335	TRP	0	0.022	0.010	38.958	-0.139	-0.139	0.000	0.000	0.000	0.000
336	A	336	SER	0	-0.046	-0.018	40.443	-0.050	-0.050	0.000	0.000	0.000	0.000
337	A	337	TYR	0	0.006	-0.008	39.624	-0.036	-0.036	0.000	0.000	0.000	0.000
338	A	338	LEU	0	0.015	0.011	33.460	-0.167	-0.167	0.000	0.000	0.000	0.000
339	A	339	ASN	0	-0.044	-0.023	36.408	-0.264	-0.264	0.000	0.000	0.000	0.000
340	A	340	ASP	-1	-0.757	-0.819	38.229	-8.035	-8.035	0.000	0.000	0.000	0.000
341	A	341	LEU	0	0.009	-0.003	34.196	-0.115	-0.115	0.000	0.000	0.000	0.000
342	A	342	ARG	1	0.797	0.885	33.443	8.452	8.452	0.000	0.000	0.000	0.000
343	A	343	GLU	-1	-0.888	-0.931	34.596	-8.402	-8.402	0.000	0.000	0.000	0.000
344	A	344	LYS	1	0.806	0.891	36.185	7.949	7.949	0.000	0.000	0.000	0.000
345	A	345	GLY	0	-0.046	-0.007	32.046	-0.110	-0.110	0.000	0.000	0.000	0.000
346	A	346	ILE	0	-0.042	-0.016	30.656	-0.287	-0.287	0.000	0.000	0.000	0.000
347	A	347	VAL	0	0.004	-0.005	29.424	-0.291	-0.291	0.000	0.000	0.000	0.000
348	A	348	GLU	-1	-0.845	-0.900	25.894	-11.979	-11.979	0.000	0.000	0.000	0.000
349	A	349	THR	0	0.000	-0.011	28.997	-0.020	-0.020	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.810	0.904	25.561	12.556	12.556	0.000	0.000	0.000	0.000
351	A	351	GLN	0	0.077	0.049	30.255	-0.057	-0.057	0.000	0.000	0.000	0.000
352	A	352	ASN	0	0.011	-0.005	29.800	-0.533	-0.533	0.000	0.000	0.000	0.000
353	A	353	LYS	1	0.839	0.904	24.453	13.274	13.274	0.000	0.000	0.000	0.000
354	A	354	ARG	1	0.814	0.862	29.759	10.597	10.597	0.000	0.000	0.000	0.000
355	A	355	GLY	0	0.028	0.029	32.623	0.304	0.304	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.880	-0.935	35.600	-8.781	-8.781	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.011	-0.002	37.670	0.264	0.264	0.000	0.000	0.000	0.000
358	A	358	VAL	0	0.024	0.023	39.540	0.200	0.200	0.000	0.000	0.000	0.000
359	A	359	ARG	1	0.900	0.946	40.122	7.743	7.743	0.000	0.000	0.000	0.000
360	A	360	GLY	0	0.118	0.056	37.342	-0.214	-0.214	0.000	0.000	0.000	0.000
361	A	361	ARG	1	0.851	0.922	32.858	9.185	9.185	0.000	0.000	0.000	0.000
362	A	362	THR	0	-0.055	-0.046	33.442	-0.259	-0.259	0.000	0.000	0.000	0.000
363	A	363	THR	0	-0.020	-0.005	33.236	-0.097	-0.097	0.000	0.000	0.000	0.000
364	A	364	LEU	0	-0.043	-0.022	27.069	-0.065	-0.065	0.000	0.000	0.000	0.000
365	A	365	ILE	0	0.016	-0.002	28.880	0.169	0.169	0.000	0.000	0.000	0.000
366	A	366	SER	0	-0.003	-0.014	24.422	-0.564	-0.564	0.000	0.000	0.000	0.000
367	A	367	ILE	0	0.051	0.021	25.026	0.511	0.511	0.000	0.000	0.000	0.000
368	A	368	GLY	0	-0.001	-0.005	22.551	-0.614	-0.614	0.000	0.000	0.000	0.000
369	A	369	THR	0	0.033	0.002	22.231	-0.586	-0.586	0.000	0.000	0.000	0.000
370	A	370	GLU	-1	-0.730	-0.851	24.558	-11.494	-11.494	0.000	0.000	0.000	0.000
371	A	371	PRO	0	-0.049	-0.027	21.327	-0.339	-0.339	0.000	0.000	0.000	0.000
372	A	372	LEU	0	0.030	0.009	23.027	0.459	0.459	0.000	0.000	0.000	0.000
373	A	373	ASP	-1	-0.831	-0.897	23.404	-12.506	-12.506	0.000	0.000	0.000	0.000
374	A	374	THR	0	-0.029	-0.017	25.877	0.299	0.299	0.000	0.000	0.000	0.000
375	A	375	LEU	0	0.029	0.020	27.344	0.407	0.407	0.000	0.000	0.000	0.000
376	A	376	GLU	-1	-0.811	-0.903	28.694	-10.245	-10.245	0.000	0.000	0.000	0.000
377	A	377	ALA	0	-0.015	0.001	30.174	0.417	0.417	0.000	0.000	0.000	0.000
378	A	378	VAL	0	0.009	0.004	31.825	0.348	0.348	0.000	0.000	0.000	0.000
379	A	379	ILE	0	0.017	0.000	32.031	0.322	0.322	0.000	0.000	0.000	0.000
380	A	380	THR	0	-0.035	-0.026	33.804	0.331	0.331	0.000	0.000	0.000	0.000
381	A	381	LYS	1	0.803	0.910	36.103	8.625	8.625	0.000	0.000	0.000	0.000
382	A	382	LEU	0	-0.016	-0.014	37.023	0.220	0.220	0.000	0.000	0.000	0.000
383	A	383	ILE	0	-0.007	-0.006	37.459	0.206	0.206	0.000	0.000	0.000	0.000
384	A	384	LYS	1	0.914	0.961	37.600	8.483	8.483	0.000	0.000	0.000	0.000
385	A	385	GLU	-1	-0.948	-0.967	41.840	-7.324	-7.324	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.840	-0.919	43.590	-7.094	-7.094	0.000	0.000	0.000	0.000
387	A	387	LEU	0	-0.092	-0.052	43.803	0.136	0.136	0.000	0.000	0.000	0.000
388	A	388	ARG	0	-0.037	0.008	46.611	0.121	0.121	0.000	0.000	0.000	0.000

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