FMO DATABASE

FMODB ID: 9R5V2

Calculation Name: 6JAL-A-Xray547

Preferred Name:

Target Type:

Ligand Name: acetate ion | glycerol | di(hydroxyethyl)ether | 1,2-ethanediol

Ligand 3-letter code: ACT | GOL | PEG | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6JAL

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLD7

Base Structure: X-ray

Registration Date: 2025-10-06

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	416
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7481689.363284
FMO2-HF: Nuclear repulsion	7318282.704474
FMO2-HF: Total energy	-163406.65881
FMO2-MP2: Total energy	-163888.957123

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:-7:VAL)

Summations of interaction energy for fragment #1(A:-7:VAL)

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.
51.525	54.659	0.746	-1.531	-2.349	-0.014

Interaction energy analysis for fragmet #1(A:-7:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.866 / q_NPA : 0.923

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	-5	ARG	1	0.972	0.977	2.613	36.585	39.192	0.724	-1.444	-1.887	-0.014
4	A	-4	GLY	0	0.074	0.022	5.395	1.945	1.987	-0.001	-0.002	-0.039	0.000
7	A	-1	MET	0	-0.048	-0.009	3.860	-3.955	-3.526	0.024	-0.082	-0.371	0.000
8	A	0	MET	0	-0.007	-0.002	4.677	2.244	2.300	-0.001	-0.003	-0.052	0.000
5	A	-3	SER	0	-0.009	-0.009	7.529	-1.241	-1.241	0.000	0.000	0.000	0.000
6	A	-2	HIS	0	0.039	0.030	9.105	0.206	0.206	0.000	0.000	0.000	0.000
9	A	1	GLN	0	0.024	0.029	5.809	-2.246	-2.246	0.000	0.000	0.000	0.000
10	A	2	SER	0	0.000	-0.010	8.661	1.047	1.047	0.000	0.000	0.000	0.000
11	A	3	GLY	0	0.036	0.016	10.032	1.132	1.132	0.000	0.000	0.000	0.000
12	A	4	PRO	0	0.018	0.010	13.769	-0.480	-0.480	0.000	0.000	0.000	0.000
13	A	5	VAL	0	-0.063	-0.029	15.259	-0.154	-0.154	0.000	0.000	0.000	0.000
14	A	6	ILE	0	-0.035	-0.004	17.938	0.079	0.079	0.000	0.000	0.000	0.000
15	A	7	ARG	1	0.827	0.891	16.211	15.117	15.117	0.000	0.000	0.000	0.000
16	A	8	VAL	0	0.012	-0.004	23.295	0.281	0.281	0.000	0.000	0.000	0.000
17	A	9	ALA	0	0.027	0.031	27.072	0.017	0.017	0.000	0.000	0.000	0.000
18	A	10	GLY	0	0.041	0.001	29.607	0.218	0.218	0.000	0.000	0.000	0.000
19	A	11	ASP	-1	-0.781	-0.885	32.531	-7.886	-7.886	0.000	0.000	0.000	0.000
20	A	12	SER	0	-0.051	-0.021	33.606	-0.136	-0.136	0.000	0.000	0.000	0.000
21	A	13	THR	0	-0.066	-0.072	31.159	0.199	0.199	0.000	0.000	0.000	0.000
22	A	14	ALA	0	-0.013	0.005	34.244	0.106	0.106	0.000	0.000	0.000	0.000
23	A	15	VAL	0	-0.043	-0.013	36.407	0.243	0.243	0.000	0.000	0.000	0.000
24	A	16	GLY	0	0.003	0.006	39.426	0.048	0.048	0.000	0.000	0.000	0.000
25	A	17	GLU	-1	-0.814	-0.922	39.163	-7.779	-7.779	0.000	0.000	0.000	0.000
26	A	18	GLY	0	-0.016	0.004	38.530	-0.140	-0.140	0.000	0.000	0.000	0.000
27	A	19	GLY	0	0.083	0.017	35.330	-0.117	-0.117	0.000	0.000	0.000	0.000
28	A	20	ARG	1	0.844	0.925	33.887	7.669	7.669	0.000	0.000	0.000	0.000
29	A	21	TRP	0	-0.032	-0.021	34.059	-0.252	-0.252	0.000	0.000	0.000	0.000
30	A	22	MET	0	-0.012	0.014	32.108	-0.094	-0.094	0.000	0.000	0.000	0.000
31	A	23	LYS	1	0.914	0.967	26.657	10.364	10.364	0.000	0.000	0.000	0.000
32	A	24	GLU	-1	-0.826	-0.873	29.869	-8.736	-8.736	0.000	0.000	0.000	0.000
33	A	25	MET	0	-0.042	-0.017	31.191	-0.214	-0.214	0.000	0.000	0.000	0.000
34	A	26	VAL	0	0.014	0.007	26.358	-0.198	-0.198	0.000	0.000	0.000	0.000
35	A	27	GLU	-1	-0.870	-0.954	25.643	-11.268	-11.268	0.000	0.000	0.000	0.000
36	A	28	ALA	0	-0.045	-0.018	26.912	-0.268	-0.268	0.000	0.000	0.000	0.000
37	A	29	TRP	0	0.027	0.006	23.702	-0.155	-0.155	0.000	0.000	0.000	0.000
38	A	30	GLY	0	0.057	0.034	24.182	-0.207	-0.207	0.000	0.000	0.000	0.000
39	A	31	LYS	1	0.914	0.951	24.077	10.195	10.195	0.000	0.000	0.000	0.000
40	A	32	LYS	1	0.869	0.923	25.775	9.178	9.178	0.000	0.000	0.000	0.000
41	A	33	THR	0	-0.041	-0.013	24.730	-0.102	-0.102	0.000	0.000	0.000	0.000
42	A	34	GLY	0	-0.006	0.015	21.892	-0.310	-0.310	0.000	0.000	0.000	0.000
43	A	35	THR	0	-0.055	-0.021	19.934	-1.012	-1.012	0.000	0.000	0.000	0.000
44	A	36	ARG	1	0.842	0.912	12.451	19.491	19.491	0.000	0.000	0.000	0.000
45	A	37	VAL	0	0.020	0.000	19.398	0.070	0.070	0.000	0.000	0.000	0.000
46	A	38	GLU	-1	-0.821	-0.882	18.047	-14.960	-14.960	0.000	0.000	0.000	0.000
47	A	39	TYR	0	-0.038	-0.042	22.505	0.167	0.167	0.000	0.000	0.000	0.000
48	A	40	ILE	0	-0.001	0.002	24.159	-0.056	-0.056	0.000	0.000	0.000	0.000
49	A	41	ASP	-1	-0.733	-0.843	27.722	-8.925	-8.925	0.000	0.000	0.000	0.000
50	A	42	SER	0	-0.007	0.005	31.225	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	43	PRO	0	-0.003	-0.004	33.650	0.152	0.152	0.000	0.000	0.000	0.000
52	A	44	ALA	0	0.015	0.008	36.944	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	45	ASP	-1	-0.806	-0.890	40.294	-6.817	-6.817	0.000	0.000	0.000	0.000
54	A	46	THR	0	0.020	-0.003	40.095	-0.254	-0.254	0.000	0.000	0.000	0.000
55	A	47	ASN	0	-0.045	-0.031	40.263	-0.120	-0.120	0.000	0.000	0.000	0.000
56	A	48	ASP	-1	-0.865	-0.929	38.115	-7.602	-7.602	0.000	0.000	0.000	0.000
57	A	49	ARG	1	0.748	0.861	35.305	7.786	7.786	0.000	0.000	0.000	0.000
58	A	50	LEU	0	-0.001	0.008	35.292	-0.255	-0.255	0.000	0.000	0.000	0.000
59	A	51	ALA	0	-0.015	-0.011	35.932	-0.186	-0.186	0.000	0.000	0.000	0.000
60	A	52	LEU	0	0.023	0.011	30.088	-0.200	-0.200	0.000	0.000	0.000	0.000
61	A	53	TYR	0	-0.039	-0.052	31.284	-0.299	-0.299	0.000	0.000	0.000	0.000
62	A	54	GLN	0	0.056	0.019	31.260	-0.297	-0.297	0.000	0.000	0.000	0.000
63	A	55	GLN	0	-0.024	-0.008	29.974	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	56	TYR	0	0.001	-0.001	24.655	-0.087	-0.087	0.000	0.000	0.000	0.000
65	A	57	TRP	0	-0.020	-0.022	27.874	-0.097	-0.097	0.000	0.000	0.000	0.000
66	A	58	ALA	0	-0.046	-0.011	30.281	-0.045	-0.045	0.000	0.000	0.000	0.000
67	A	59	ALA	0	-0.014	-0.003	26.100	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	60	ARG	1	0.890	0.951	25.857	9.971	9.971	0.000	0.000	0.000	0.000
69	A	61	SER	0	-0.015	-0.008	22.860	-0.392	-0.392	0.000	0.000	0.000	0.000
70	A	62	PRO	0	-0.032	-0.020	19.416	0.204	0.204	0.000	0.000	0.000	0.000
71	A	63	ASP	-1	-0.919	-0.956	19.606	-14.033	-14.033	0.000	0.000	0.000	0.000
72	A	64	VAL	0	-0.019	-0.024	21.715	0.173	0.173	0.000	0.000	0.000	0.000
73	A	65	ASP	-1	-0.792	-0.861	21.941	-13.015	-13.015	0.000	0.000	0.000	0.000
74	A	66	VAL	0	-0.016	-0.015	25.048	0.316	0.316	0.000	0.000	0.000	0.000
75	A	67	TYR	0	0.051	0.026	28.336	-0.118	-0.118	0.000	0.000	0.000	0.000
76	A	68	MET	0	-0.041	0.012	31.512	0.096	0.096	0.000	0.000	0.000	0.000
77	A	69	ILE	0	-0.021	-0.021	34.836	0.072	0.072	0.000	0.000	0.000	0.000
78	A	70	ASP	-1	-0.772	-0.898	37.553	-6.848	-6.848	0.000	0.000	0.000	0.000
79	A	71	VAL	0	-0.014	0.001	41.330	-0.074	-0.074	0.000	0.000	0.000	0.000
80	A	72	ILE	0	0.031	0.017	44.118	0.003	0.003	0.000	0.000	0.000	0.000
81	A	73	TRP	0	0.012	-0.003	36.394	-0.142	-0.142	0.000	0.000	0.000	0.000
82	A	74	PRO	0	0.008	0.021	39.769	-0.113	-0.113	0.000	0.000	0.000	0.000
83	A	75	GLY	0	0.027	0.008	40.629	-0.091	-0.091	0.000	0.000	0.000	0.000
84	A	76	ILE	0	-0.067	-0.037	40.308	0.033	0.033	0.000	0.000	0.000	0.000
85	A	77	VAL	0	-0.005	0.000	35.828	-0.142	-0.142	0.000	0.000	0.000	0.000
86	A	78	ALA	0	0.033	0.019	35.754	-0.248	-0.248	0.000	0.000	0.000	0.000
87	A	79	PRO	0	-0.069	-0.044	35.283	-0.148	-0.148	0.000	0.000	0.000	0.000
88	A	80	HIS	0	0.058	0.054	31.762	-0.406	-0.406	0.000	0.000	0.000	0.000
89	A	81	ALA	0	0.034	0.037	31.236	-0.276	-0.276	0.000	0.000	0.000	0.000
90	A	82	LEU	0	-0.033	-0.008	28.098	0.029	0.029	0.000	0.000	0.000	0.000
91	A	83	ASP	-1	-0.815	-0.927	31.373	-8.029	-8.029	0.000	0.000	0.000	0.000
92	A	84	LEU	0	0.032	0.005	32.333	-0.237	-0.237	0.000	0.000	0.000	0.000
93	A	85	LYS	1	0.937	0.974	34.737	7.550	7.550	0.000	0.000	0.000	0.000
94	A	86	PRO	0	-0.057	-0.033	33.698	0.134	0.134	0.000	0.000	0.000	0.000
95	A	87	TYR	0	0.006	0.019	28.746	-0.198	-0.198	0.000	0.000	0.000	0.000
96	A	88	LEU	0	-0.042	-0.004	34.186	-0.078	-0.078	0.000	0.000	0.000	0.000
97	A	89	THR	0	-0.009	-0.032	37.553	0.220	0.220	0.000	0.000	0.000	0.000
98	A	90	GLU	-1	-0.862	-0.938	40.269	-6.523	-6.523	0.000	0.000	0.000	0.000
99	A	91	ALA	0	-0.001	-0.005	43.182	0.099	0.099	0.000	0.000	0.000	0.000
100	A	92	GLU	-1	-0.721	-0.827	37.253	-8.253	-8.253	0.000	0.000	0.000	0.000
101	A	93	LEU	0	-0.015	-0.011	40.706	0.029	0.029	0.000	0.000	0.000	0.000
102	A	94	LYS	1	0.834	0.904	42.700	6.551	6.551	0.000	0.000	0.000	0.000
103	A	95	GLU	-1	-0.853	-0.895	42.283	-7.149	-7.149	0.000	0.000	0.000	0.000
104	A	96	PHE	0	-0.029	-0.013	39.273	0.036	0.036	0.000	0.000	0.000	0.000
105	A	97	PHE	0	0.010	0.005	45.426	0.140	0.140	0.000	0.000	0.000	0.000
106	A	98	PRO	0	0.014	-0.001	47.287	-0.085	-0.085	0.000	0.000	0.000	0.000
107	A	99	ARG	1	0.915	0.958	48.273	5.627	5.627	0.000	0.000	0.000	0.000
108	A	100	ILE	0	0.021	0.010	43.999	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	101	VAL	0	0.017	0.009	43.094	-0.139	-0.139	0.000	0.000	0.000	0.000
110	A	102	GLN	0	-0.032	-0.005	44.116	-0.070	-0.070	0.000	0.000	0.000	0.000
111	A	103	ASN	0	-0.021	0.014	43.691	0.106	0.106	0.000	0.000	0.000	0.000
112	A	104	ASN	0	0.016	0.004	40.384	0.060	0.060	0.000	0.000	0.000	0.000
113	A	105	THR	0	-0.063	-0.032	40.789	-0.266	-0.266	0.000	0.000	0.000	0.000
114	A	106	ILE	0	-0.025	-0.003	41.025	0.187	0.187	0.000	0.000	0.000	0.000
115	A	107	ARG	1	0.921	0.945	40.802	7.023	7.023	0.000	0.000	0.000	0.000
116	A	108	GLY	0	0.018	0.019	42.458	-0.059	-0.059	0.000	0.000	0.000	0.000
117	A	109	LYS	1	0.823	0.921	33.893	8.628	8.628	0.000	0.000	0.000	0.000
118	A	110	LEU	0	-0.022	-0.005	38.207	0.159	0.159	0.000	0.000	0.000	0.000
119	A	111	THR	0	-0.019	-0.032	36.340	-0.260	-0.260	0.000	0.000	0.000	0.000
120	A	112	SER	0	0.021	-0.016	35.443	-0.184	-0.184	0.000	0.000	0.000	0.000
121	A	113	LEU	0	-0.009	0.006	35.478	0.222	0.222	0.000	0.000	0.000	0.000
122	A	114	PRO	0	-0.003	0.004	38.075	-0.048	-0.048	0.000	0.000	0.000	0.000
123	A	115	PHE	0	0.013	0.010	36.095	-0.098	-0.098	0.000	0.000	0.000	0.000
124	A	116	PHE	0	-0.006	-0.009	39.249	0.095	0.095	0.000	0.000	0.000	0.000
125	A	117	THR	0	-0.022	-0.017	42.975	-0.053	-0.053	0.000	0.000	0.000	0.000
126	A	118	ASP	-1	-0.868	-0.934	46.154	-6.334	-6.334	0.000	0.000	0.000	0.000
127	A	119	ALA	0	-0.008	-0.023	49.195	-0.030	-0.030	0.000	0.000	0.000	0.000
128	A	120	GLY	0	0.007	0.018	52.462	0.033	0.033	0.000	0.000	0.000	0.000
129	A	121	ILE	0	-0.040	-0.029	55.547	0.014	0.014	0.000	0.000	0.000	0.000
130	A	122	LEU	0	0.004	-0.003	58.316	0.042	0.042	0.000	0.000	0.000	0.000
131	A	123	TYR	0	-0.032	-0.045	56.241	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	124	TYR	0	0.013	-0.017	62.664	0.103	0.103	0.000	0.000	0.000	0.000
133	A	125	ARG	1	0.852	0.897	66.206	4.434	4.434	0.000	0.000	0.000	0.000
134	A	126	LYS	1	0.913	0.962	65.766	4.760	4.760	0.000	0.000	0.000	0.000
135	A	127	ASP	-1	-0.719	-0.835	69.491	-4.398	-4.398	0.000	0.000	0.000	0.000
136	A	128	LEU	0	-0.020	-0.009	71.887	0.071	0.071	0.000	0.000	0.000	0.000
137	A	129	LEU	0	-0.024	-0.015	69.717	0.051	0.051	0.000	0.000	0.000	0.000
138	A	130	GLU	-1	-0.930	-0.957	73.439	-4.221	-4.221	0.000	0.000	0.000	0.000
139	A	131	LYS	1	0.822	0.900	75.249	4.079	4.079	0.000	0.000	0.000	0.000
140	A	132	TYR	0	-0.057	-0.055	77.074	0.092	0.092	0.000	0.000	0.000	0.000
141	A	133	GLY	0	0.017	0.018	78.246	0.046	0.046	0.000	0.000	0.000	0.000
142	A	134	TYR	0	-0.025	-0.010	74.334	0.012	0.012	0.000	0.000	0.000	0.000
143	A	135	THR	0	0.039	0.007	74.004	-0.048	-0.048	0.000	0.000	0.000	0.000
144	A	136	SER	0	-0.052	-0.019	69.353	-0.084	-0.084	0.000	0.000	0.000	0.000
145	A	137	PRO	0	0.045	0.024	65.865	0.050	0.050	0.000	0.000	0.000	0.000
146	A	138	PRO	0	-0.023	0.015	68.312	0.008	0.008	0.000	0.000	0.000	0.000
147	A	139	ARG	1	0.905	0.934	65.545	4.614	4.614	0.000	0.000	0.000	0.000
148	A	140	THR	0	-0.019	-0.017	67.868	-0.033	-0.033	0.000	0.000	0.000	0.000
149	A	141	TRP	0	0.040	-0.016	64.163	0.038	0.038	0.000	0.000	0.000	0.000
150	A	142	ASN	0	0.021	0.015	70.480	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	143	GLU	-1	-0.793	-0.874	71.962	-4.339	-4.339	0.000	0.000	0.000	0.000
152	A	144	LEU	0	-0.012	-0.008	67.783	0.022	0.022	0.000	0.000	0.000	0.000
153	A	145	GLU	-1	-0.875	-0.941	71.690	-4.211	-4.211	0.000	0.000	0.000	0.000
154	A	146	GLN	0	0.037	0.011	74.374	0.023	0.023	0.000	0.000	0.000	0.000
155	A	147	MET	0	-0.045	-0.013	72.597	0.014	0.014	0.000	0.000	0.000	0.000
156	A	148	ALA	0	0.001	-0.003	72.852	0.014	0.014	0.000	0.000	0.000	0.000
157	A	149	GLU	-1	-0.938	-0.970	74.723	-3.950	-3.950	0.000	0.000	0.000	0.000
158	A	150	ARG	1	0.844	0.920	78.416	3.926	3.926	0.000	0.000	0.000	0.000
159	A	151	VAL	0	-0.007	-0.004	74.586	0.029	0.029	0.000	0.000	0.000	0.000
160	A	152	MET	0	-0.064	-0.008	75.609	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	153	GLU	-1	-0.830	-0.868	78.008	-3.711	-3.711	0.000	0.000	0.000	0.000
162	A	154	GLY	0	0.044	0.024	81.071	0.035	0.035	0.000	0.000	0.000	0.000
163	A	155	GLU	-1	-0.813	-0.872	76.041	-4.028	-4.028	0.000	0.000	0.000	0.000
164	A	156	ARG	1	0.836	0.923	76.054	4.074	4.074	0.000	0.000	0.000	0.000
165	A	157	ARG	1	0.791	0.868	81.096	3.731	3.731	0.000	0.000	0.000	0.000
166	A	158	ALA	0	-0.059	-0.028	81.036	0.041	0.041	0.000	0.000	0.000	0.000
167	A	159	GLY	0	0.023	0.017	82.430	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	160	ASN	0	-0.033	-0.026	74.231	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	161	ARG	1	0.947	0.954	78.145	3.960	3.960	0.000	0.000	0.000	0.000
170	A	162	ASP	-1	-0.920	-0.953	73.729	-4.152	-4.152	0.000	0.000	0.000	0.000
171	A	163	PHE	0	-0.021	0.004	72.312	-0.075	-0.075	0.000	0.000	0.000	0.000
172	A	164	TRP	0	-0.017	-0.018	71.252	0.075	0.075	0.000	0.000	0.000	0.000
173	A	165	GLY	0	0.072	0.026	72.433	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	166	PHE	0	-0.043	-0.035	64.771	-0.060	-0.060	0.000	0.000	0.000	0.000
175	A	167	VAL	0	-0.025	-0.006	64.444	0.029	0.029	0.000	0.000	0.000	0.000
176	A	168	PHE	0	0.026	0.007	62.748	-0.046	-0.046	0.000	0.000	0.000	0.000
177	A	169	GLN	0	0.016	0.002	58.081	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	170	GLY	0	0.030	0.009	61.341	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	171	LYS	1	0.850	0.932	58.947	5.183	5.183	0.000	0.000	0.000	0.000
180	A	172	PRO	0	-0.036	-0.027	60.930	-0.052	-0.052	0.000	0.000	0.000	0.000
181	A	173	TYR	0	-0.009	-0.049	54.869	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	174	GLU	-1	-0.706	-0.804	51.082	-5.901	-5.901	0.000	0.000	0.000	0.000
183	A	175	GLY	0	0.026	0.017	54.520	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	176	LEU	0	-0.016	0.010	56.139	0.043	0.043	0.000	0.000	0.000	0.000
185	A	177	THR	0	-0.021	-0.038	54.808	0.110	0.110	0.000	0.000	0.000	0.000
186	A	178	CYS	0	-0.051	-0.017	53.867	-0.038	-0.038	0.000	0.000	0.000	0.000
187	A	179	ASP	-1	-0.762	-0.881	56.322	-5.166	-5.166	0.000	0.000	0.000	0.000
188	A	180	ALA	0	0.011	0.002	59.929	0.072	0.072	0.000	0.000	0.000	0.000
189	A	181	LEU	0	-0.014	0.002	54.899	0.069	0.069	0.000	0.000	0.000	0.000
190	A	182	GLU	-1	-0.716	-0.817	56.962	-5.379	-5.379	0.000	0.000	0.000	0.000
191	A	183	TRP	0	0.022	0.019	60.184	0.080	0.080	0.000	0.000	0.000	0.000
192	A	184	ILE	0	-0.009	0.005	61.964	0.083	0.083	0.000	0.000	0.000	0.000
193	A	185	TYR	0	0.008	0.012	57.918	0.050	0.050	0.000	0.000	0.000	0.000
194	A	186	SER	0	-0.022	-0.015	61.630	0.073	0.073	0.000	0.000	0.000	0.000
195	A	187	HIS	0	0.009	-0.012	63.833	0.168	0.168	0.000	0.000	0.000	0.000
196	A	188	GLY	0	0.009	-0.005	64.408	0.066	0.066	0.000	0.000	0.000	0.000
197	A	189	GLY	0	-0.066	-0.038	64.787	0.029	0.029	0.000	0.000	0.000	0.000
198	A	190	GLY	0	0.042	0.028	61.068	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	191	ARG	1	0.784	0.826	50.590	5.958	5.958	0.000	0.000	0.000	0.000
200	A	192	ILE	0	-0.007	0.005	56.817	-0.077	-0.077	0.000	0.000	0.000	0.000
201	A	193	VAL	0	-0.006	-0.028	54.794	0.058	0.058	0.000	0.000	0.000	0.000
202	A	194	GLU	-1	-0.776	-0.835	55.024	-5.486	-5.486	0.000	0.000	0.000	0.000
203	A	195	PRO	0	0.010	-0.016	50.390	-0.052	-0.052	0.000	0.000	0.000	0.000
204	A	196	ASP	-1	-0.866	-0.904	50.689	-5.688	-5.688	0.000	0.000	0.000	0.000
205	A	197	GLY	0	-0.004	0.001	53.008	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	198	THR	0	-0.060	-0.046	54.019	0.110	0.110	0.000	0.000	0.000	0.000
207	A	199	ILE	0	-0.054	-0.024	57.785	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	200	SER	0	-0.012	-0.032	59.511	0.095	0.095	0.000	0.000	0.000	0.000
209	A	201	VAL	0	-0.011	0.004	61.542	0.088	0.088	0.000	0.000	0.000	0.000
210	A	202	ASN	0	-0.029	-0.022	63.247	0.112	0.112	0.000	0.000	0.000	0.000
211	A	203	ASN	0	0.006	-0.012	65.031	0.098	0.098	0.000	0.000	0.000	0.000
212	A	204	GLY	0	0.054	0.012	68.555	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	205	ARG	1	0.916	0.974	66.657	4.696	4.696	0.000	0.000	0.000	0.000
214	A	206	ALA	0	0.052	0.026	65.519	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	207	ALA	0	-0.010	0.002	67.124	0.008	0.008	0.000	0.000	0.000	0.000
216	A	208	LEU	0	-0.030	-0.016	70.199	0.036	0.036	0.000	0.000	0.000	0.000
217	A	209	ALA	0	0.015	0.015	66.697	0.026	0.026	0.000	0.000	0.000	0.000
218	A	210	LEU	0	0.018	0.006	64.751	0.003	0.003	0.000	0.000	0.000	0.000
219	A	211	ASN	0	0.009	-0.006	68.677	0.036	0.036	0.000	0.000	0.000	0.000
220	A	212	ARG	1	0.839	0.921	70.107	4.416	4.416	0.000	0.000	0.000	0.000
221	A	213	ALA	0	0.022	0.016	67.407	0.026	0.026	0.000	0.000	0.000	0.000
222	A	214	HIS	0	-0.048	-0.033	69.437	0.060	0.060	0.000	0.000	0.000	0.000
223	A	215	GLY	0	-0.017	0.008	71.780	0.038	0.038	0.000	0.000	0.000	0.000
224	A	216	TRP	0	0.008	-0.008	66.968	0.016	0.016	0.000	0.000	0.000	0.000
225	A	217	VAL	0	-0.026	-0.009	70.286	0.003	0.003	0.000	0.000	0.000	0.000
226	A	218	GLY	0	-0.025	-0.003	72.957	0.053	0.053	0.000	0.000	0.000	0.000
227	A	219	ARG	1	0.869	0.941	75.231	4.071	4.071	0.000	0.000	0.000	0.000
228	A	220	ILE	0	0.067	0.024	71.486	0.006	0.006	0.000	0.000	0.000	0.000
229	A	221	ALA	0	0.032	0.020	69.626	-0.048	-0.048	0.000	0.000	0.000	0.000
230	A	222	PRO	0	0.029	0.029	69.230	0.052	0.052	0.000	0.000	0.000	0.000
231	A	223	GLN	0	0.068	0.016	70.782	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	224	GLY	0	0.016	0.008	69.535	-0.032	-0.032	0.000	0.000	0.000	0.000
233	A	225	VAL	0	0.035	0.036	65.944	-0.076	-0.076	0.000	0.000	0.000	0.000
234	A	226	THR	0	-0.072	-0.035	65.455	-0.081	-0.081	0.000	0.000	0.000	0.000
235	A	227	SER	0	-0.058	-0.044	64.439	-0.040	-0.040	0.000	0.000	0.000	0.000
236	A	228	TYR	0	-0.008	-0.006	62.714	-0.046	-0.046	0.000	0.000	0.000	0.000
237	A	229	ALA	0	0.053	0.025	57.053	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	230	GLU	-1	-0.829	-0.899	54.182	-5.564	-5.564	0.000	0.000	0.000	0.000
239	A	231	GLU	-1	-0.727	-0.805	55.797	-5.435	-5.435	0.000	0.000	0.000	0.000
240	A	232	GLU	-1	-0.831	-0.918	58.559	-5.090	-5.090	0.000	0.000	0.000	0.000
241	A	233	ALA	0	-0.012	0.001	61.071	0.090	0.090	0.000	0.000	0.000	0.000
242	A	234	ARG	1	0.825	0.857	57.159	5.436	5.436	0.000	0.000	0.000	0.000
243	A	235	ASN	0	-0.010	0.003	61.141	0.050	0.050	0.000	0.000	0.000	0.000
244	A	236	VAL	0	0.010	0.012	63.427	0.050	0.050	0.000	0.000	0.000	0.000
245	A	237	TRP	0	0.030	-0.002	61.669	0.075	0.075	0.000	0.000	0.000	0.000
246	A	238	GLN	0	-0.027	-0.016	59.810	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	239	GLN	0	-0.031	-0.023	64.256	0.075	0.075	0.000	0.000	0.000	0.000
248	A	240	GLY	0	-0.024	-0.007	67.294	0.057	0.057	0.000	0.000	0.000	0.000
249	A	241	ASN	0	-0.017	-0.009	69.061	0.104	0.104	0.000	0.000	0.000	0.000
250	A	242	SER	0	-0.012	-0.028	67.660	0.043	0.043	0.000	0.000	0.000	0.000
251	A	243	LEU	0	-0.003	0.021	69.154	-0.029	-0.029	0.000	0.000	0.000	0.000
252	A	244	PHE	0	-0.006	-0.015	66.793	-0.058	-0.058	0.000	0.000	0.000	0.000
253	A	245	MET	0	-0.025	0.026	59.889	0.019	0.019	0.000	0.000	0.000	0.000
254	A	246	ARG	1	0.739	0.866	55.377	5.393	5.393	0.000	0.000	0.000	0.000
255	A	247	ASN	0	0.010	-0.019	56.707	-0.070	-0.070	0.000	0.000	0.000	0.000
256	A	248	TRP	0	0.076	0.042	52.293	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	249	PRO	0	0.011	0.011	51.428	0.093	0.093	0.000	0.000	0.000	0.000
258	A	250	TYR	0	-0.014	-0.030	51.019	0.037	0.037	0.000	0.000	0.000	0.000
259	A	251	ALA	0	0.013	0.006	52.497	0.024	0.024	0.000	0.000	0.000	0.000
260	A	252	TYR	0	0.012	0.016	55.193	0.131	0.131	0.000	0.000	0.000	0.000
261	A	253	ALA	0	0.035	-0.001	52.864	0.070	0.070	0.000	0.000	0.000	0.000
262	A	254	LEU	0	-0.006	0.002	53.421	0.051	0.051	0.000	0.000	0.000	0.000
263	A	255	GLY	0	0.037	0.030	56.570	0.085	0.085	0.000	0.000	0.000	0.000
264	A	256	GLN	0	0.054	0.032	57.757	0.161	0.161	0.000	0.000	0.000	0.000
265	A	257	ALA	0	0.036	0.033	57.539	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	258	GLU	-1	-0.949	-0.992	58.884	-5.144	-5.144	0.000	0.000	0.000	0.000
267	A	259	GLY	0	0.000	0.004	61.374	0.082	0.082	0.000	0.000	0.000	0.000
268	A	260	SER	0	-0.069	-0.034	61.535	0.060	0.060	0.000	0.000	0.000	0.000
269	A	261	PRO	0	0.040	0.018	63.596	0.029	0.029	0.000	0.000	0.000	0.000
270	A	262	ILE	0	-0.006	0.003	62.498	0.068	0.068	0.000	0.000	0.000	0.000
271	A	263	ARG	1	0.890	0.961	59.251	5.102	5.102	0.000	0.000	0.000	0.000
272	A	264	GLY	0	-0.010	-0.009	63.318	0.076	0.076	0.000	0.000	0.000	0.000
273	A	265	LYS	1	0.854	0.931	64.894	4.556	4.556	0.000	0.000	0.000	0.000
274	A	266	PHE	0	-0.090	-0.030	59.856	0.048	0.048	0.000	0.000	0.000	0.000
275	A	267	GLY	0	0.018	0.016	62.501	-0.030	-0.030	0.000	0.000	0.000	0.000
276	A	268	VAL	0	-0.016	-0.011	57.690	0.012	0.012	0.000	0.000	0.000	0.000
277	A	269	THR	0	-0.003	-0.001	60.498	0.014	0.014	0.000	0.000	0.000	0.000
278	A	270	VAL	0	-0.018	0.000	58.807	-0.039	-0.039	0.000	0.000	0.000	0.000
279	A	271	LEU	0	0.002	0.011	59.149	0.098	0.098	0.000	0.000	0.000	0.000
280	A	272	PRO	0	-0.024	-0.004	62.317	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	273	LYS	1	0.867	0.947	64.773	4.741	4.741	0.000	0.000	0.000	0.000
282	A	274	ALA	0	-0.049	-0.020	66.724	0.073	0.073	0.000	0.000	0.000	0.000
283	A	275	SER	0	-0.011	-0.014	69.289	0.055	0.055	0.000	0.000	0.000	0.000
284	A	276	ALA	0	0.014	-0.008	68.933	-0.065	-0.065	0.000	0.000	0.000	0.000
285	A	277	ASP	-1	-0.889	-0.941	68.072	-4.531	-4.531	0.000	0.000	0.000	0.000
286	A	278	ALA	0	0.001	0.025	66.409	-0.063	-0.063	0.000	0.000	0.000	0.000
287	A	279	PRO	0	-0.006	0.004	60.983	-0.011	-0.011	0.000	0.000	0.000	0.000
288	A	280	ASN	0	-0.027	-0.028	60.938	0.070	0.070	0.000	0.000	0.000	0.000
289	A	281	ALA	0	0.005	-0.006	58.529	-0.056	-0.056	0.000	0.000	0.000	0.000
290	A	282	ALA	0	0.022	0.010	55.357	0.050	0.050	0.000	0.000	0.000	0.000
291	A	283	THR	0	-0.029	-0.027	52.708	-0.089	-0.089	0.000	0.000	0.000	0.000
292	A	284	LEU	0	-0.055	-0.033	47.055	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	285	GLY	0	0.045	0.015	47.834	0.008	0.008	0.000	0.000	0.000	0.000
294	A	286	GLY	0	-0.016	-0.004	44.787	-0.029	-0.029	0.000	0.000	0.000	0.000
295	A	287	TRP	0	-0.003	-0.011	38.569	-0.107	-0.107	0.000	0.000	0.000	0.000
296	A	288	GLN	0	0.039	0.020	38.660	0.005	0.005	0.000	0.000	0.000	0.000
297	A	289	LEU	0	-0.016	-0.003	33.306	-0.165	-0.165	0.000	0.000	0.000	0.000
298	A	290	MET	0	-0.007	0.013	32.283	0.127	0.127	0.000	0.000	0.000	0.000
299	A	291	VAL	0	-0.002	0.010	27.560	-0.213	-0.213	0.000	0.000	0.000	0.000
300	A	292	SER	0	0.007	0.009	26.399	0.351	0.351	0.000	0.000	0.000	0.000
301	A	293	ALA	0	-0.044	-0.028	27.312	-0.294	-0.294	0.000	0.000	0.000	0.000
302	A	294	TYR	0	-0.047	-0.050	24.802	-0.085	-0.085	0.000	0.000	0.000	0.000
303	A	295	SER	0	-0.028	-0.038	23.025	-0.542	-0.542	0.000	0.000	0.000	0.000
304	A	296	ARG	1	0.942	0.963	16.419	15.655	15.655	0.000	0.000	0.000	0.000
305	A	297	TYR	0	-0.010	0.002	14.538	-0.832	-0.832	0.000	0.000	0.000	0.000
306	A	298	PRO	0	0.075	0.042	21.232	0.388	0.388	0.000	0.000	0.000	0.000
307	A	299	LYS	1	0.868	0.923	24.177	12.272	12.272	0.000	0.000	0.000	0.000
308	A	300	GLU	-1	-0.874	-0.952	21.239	-13.134	-13.134	0.000	0.000	0.000	0.000
309	A	301	ALA	0	0.018	0.008	24.516	0.312	0.312	0.000	0.000	0.000	0.000
310	A	302	VAL	0	0.006	0.001	26.196	0.459	0.459	0.000	0.000	0.000	0.000
311	A	303	ASP	-1	-0.849	-0.906	26.650	-10.794	-10.794	0.000	0.000	0.000	0.000
312	A	304	LEU	0	-0.033	-0.003	26.061	0.355	0.355	0.000	0.000	0.000	0.000
313	A	305	VAL	0	0.030	0.000	28.993	0.342	0.342	0.000	0.000	0.000	0.000
314	A	306	LYS	1	0.802	0.867	31.855	9.227	9.227	0.000	0.000	0.000	0.000
315	A	307	TYR	0	-0.004	0.017	31.298	0.286	0.286	0.000	0.000	0.000	0.000
316	A	308	LEU	0	0.013	0.006	30.880	0.279	0.279	0.000	0.000	0.000	0.000
317	A	309	ALA	0	0.007	0.011	34.441	0.259	0.259	0.000	0.000	0.000	0.000
318	A	310	SER	0	-0.040	-0.029	36.408	0.294	0.294	0.000	0.000	0.000	0.000
319	A	311	TYR	0	-0.020	-0.047	38.306	0.109	0.109	0.000	0.000	0.000	0.000
320	A	312	GLU	-1	-0.847	-0.946	38.871	-7.218	-7.218	0.000	0.000	0.000	0.000
321	A	313	VAL	0	-0.012	0.013	34.932	0.044	0.044	0.000	0.000	0.000	0.000
322	A	314	GLN	0	0.027	0.006	38.293	0.255	0.255	0.000	0.000	0.000	0.000
323	A	315	LYS	1	0.790	0.881	41.268	6.866	6.866	0.000	0.000	0.000	0.000
324	A	316	ASP	-1	-0.768	-0.875	38.853	-7.654	-7.654	0.000	0.000	0.000	0.000
325	A	317	ASN	0	0.057	0.026	40.176	0.135	0.135	0.000	0.000	0.000	0.000
326	A	318	ALA	0	-0.001	0.010	41.644	0.129	0.129	0.000	0.000	0.000	0.000
327	A	319	VAL	0	-0.041	-0.019	44.770	0.174	0.174	0.000	0.000	0.000	0.000
328	A	320	ARG	1	0.716	0.814	37.300	8.013	8.013	0.000	0.000	0.000	0.000
329	A	321	LEU	0	-0.026	-0.008	40.146	0.038	0.038	0.000	0.000	0.000	0.000
330	A	322	SER	0	-0.044	-0.017	44.632	0.057	0.057	0.000	0.000	0.000	0.000
331	A	323	ARG	1	0.837	0.926	39.166	7.513	7.513	0.000	0.000	0.000	0.000
332	A	324	LEU	0	0.026	0.017	45.434	0.006	0.006	0.000	0.000	0.000	0.000
333	A	325	PRO	0	0.019	0.015	44.559	-0.121	-0.121	0.000	0.000	0.000	0.000
334	A	326	THR	0	0.017	0.007	42.545	0.132	0.132	0.000	0.000	0.000	0.000
335	A	327	ARG	1	0.818	0.909	40.130	7.455	7.455	0.000	0.000	0.000	0.000
336	A	328	PRO	0	0.026	0.004	46.237	0.072	0.072	0.000	0.000	0.000	0.000
337	A	329	ALA	0	0.028	0.020	47.917	0.097	0.097	0.000	0.000	0.000	0.000
338	A	330	LEU	0	0.003	0.003	43.957	0.087	0.087	0.000	0.000	0.000	0.000
339	A	331	TYR	0	-0.058	-0.050	48.496	0.099	0.099	0.000	0.000	0.000	0.000
340	A	332	THR	0	-0.058	-0.044	51.930	0.174	0.174	0.000	0.000	0.000	0.000
341	A	333	ASP	-1	-0.761	-0.833	48.120	-6.451	-6.451	0.000	0.000	0.000	0.000
342	A	334	ARG	1	0.983	0.972	51.019	5.905	5.905	0.000	0.000	0.000	0.000
343	A	335	ASP	-1	-0.836	-0.895	48.421	-6.263	-6.263	0.000	0.000	0.000	0.000
344	A	336	VAL	0	-0.009	-0.001	47.187	-0.012	-0.012	0.000	0.000	0.000	0.000
345	A	337	LEU	0	-0.042	-0.017	49.749	0.063	0.063	0.000	0.000	0.000	0.000
346	A	338	ALA	0	-0.028	-0.015	52.735	0.091	0.091	0.000	0.000	0.000	0.000
347	A	339	ARG	1	0.853	0.945	47.530	6.365	6.365	0.000	0.000	0.000	0.000
348	A	340	ASN	0	-0.027	-0.008	48.968	0.060	0.060	0.000	0.000	0.000	0.000
349	A	341	PRO	0	0.038	0.015	53.252	0.011	0.011	0.000	0.000	0.000	0.000
350	A	342	TRP	0	0.056	0.020	52.692	0.025	0.025	0.000	0.000	0.000	0.000
351	A	343	PHE	0	0.028	0.006	48.471	0.001	0.001	0.000	0.000	0.000	0.000
352	A	344	ARG	1	0.913	0.961	54.203	5.366	5.366	0.000	0.000	0.000	0.000
353	A	345	ASP	-1	-0.914	-0.952	56.622	-5.173	-5.173	0.000	0.000	0.000	0.000
354	A	346	LEU	0	-0.008	-0.022	53.029	0.037	0.037	0.000	0.000	0.000	0.000
355	A	347	LEU	0	-0.019	0.008	53.414	-0.068	-0.068	0.000	0.000	0.000	0.000
356	A	348	PRO	0	-0.008	-0.011	54.877	-0.049	-0.049	0.000	0.000	0.000	0.000
357	A	349	VAL	0	0.023	0.022	54.176	0.043	0.043	0.000	0.000	0.000	0.000
358	A	350	PHE	0	0.027	0.008	50.319	-0.018	-0.018	0.000	0.000	0.000	0.000
359	A	351	GLN	0	-0.038	-0.020	52.146	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	352	ASN	0	-0.082	-0.049	54.409	0.056	0.056	0.000	0.000	0.000	0.000
361	A	353	ALA	0	0.025	0.033	51.743	0.048	0.048	0.000	0.000	0.000	0.000
362	A	354	VAL	0	-0.048	-0.022	53.093	-0.025	-0.025	0.000	0.000	0.000	0.000
363	A	355	SER	0	0.019	-0.016	48.126	0.029	0.029	0.000	0.000	0.000	0.000
364	A	356	ALA	0	0.073	0.038	50.976	0.102	0.102	0.000	0.000	0.000	0.000
365	A	357	PRO	0	-0.009	0.015	50.253	-0.135	-0.135	0.000	0.000	0.000	0.000
366	A	358	SER	0	0.011	-0.016	46.400	-0.047	-0.047	0.000	0.000	0.000	0.000
367	A	359	ASP	-1	-0.785	-0.874	45.883	-6.352	-6.352	0.000	0.000	0.000	0.000
368	A	360	VAL	0	-0.060	-0.029	46.580	-0.090	-0.090	0.000	0.000	0.000	0.000
369	A	361	ALA	0	-0.013	0.001	49.289	0.015	0.015	0.000	0.000	0.000	0.000
370	A	362	GLY	0	0.020	0.019	45.295	-0.026	-0.026	0.000	0.000	0.000	0.000
371	A	363	ALA	0	-0.007	-0.026	44.178	0.042	0.042	0.000	0.000	0.000	0.000
372	A	364	ARG	1	0.842	0.911	45.841	6.099	6.099	0.000	0.000	0.000	0.000
373	A	365	TYR	0	-0.037	-0.049	48.136	0.149	0.149	0.000	0.000	0.000	0.000
374	A	366	ASN	0	0.062	0.017	47.540	0.127	0.127	0.000	0.000	0.000	0.000
375	A	367	GLN	0	0.013	0.010	51.172	0.021	0.021	0.000	0.000	0.000	0.000
376	A	368	VAL	0	-0.011	-0.005	53.345	0.134	0.134	0.000	0.000	0.000	0.000
377	A	369	SER	0	0.000	-0.027	53.057	0.165	0.165	0.000	0.000	0.000	0.000
378	A	370	GLU	-1	-0.892	-0.947	55.071	-5.304	-5.304	0.000	0.000	0.000	0.000
379	A	371	ALA	0	-0.044	-0.012	57.024	0.132	0.132	0.000	0.000	0.000	0.000
380	A	372	ILE	0	0.023	0.003	56.261	0.116	0.116	0.000	0.000	0.000	0.000
381	A	373	TRP	0	0.020	0.037	53.994	0.098	0.098	0.000	0.000	0.000	0.000
382	A	374	THR	0	-0.017	-0.027	60.373	0.107	0.107	0.000	0.000	0.000	0.000
383	A	375	GLU	-1	-0.832	-0.890	62.749	-4.649	-4.649	0.000	0.000	0.000	0.000
384	A	376	VAL	0	0.030	0.012	62.557	0.099	0.099	0.000	0.000	0.000	0.000
385	A	377	HIS	0	0.002	0.010	63.899	0.122	0.122	0.000	0.000	0.000	0.000
386	A	378	SER	0	-0.047	-0.021	65.750	0.092	0.092	0.000	0.000	0.000	0.000
387	A	379	VAL	0	-0.018	-0.002	68.198	0.077	0.077	0.000	0.000	0.000	0.000
388	A	380	LEU	0	-0.037	-0.004	65.281	0.073	0.073	0.000	0.000	0.000	0.000
389	A	381	THR	0	-0.060	-0.056	68.899	0.074	0.074	0.000	0.000	0.000	0.000
390	A	382	GLY	0	-0.016	-0.006	71.437	0.053	0.053	0.000	0.000	0.000	0.000
391	A	383	ARG	1	0.889	0.956	67.886	4.558	4.558	0.000	0.000	0.000	0.000
392	A	384	LYS	1	0.764	0.875	68.285	4.573	4.573	0.000	0.000	0.000	0.000
393	A	385	LYS	1	0.969	0.985	72.999	4.133	4.133	0.000	0.000	0.000	0.000
394	A	386	GLY	0	0.044	0.009	70.169	-0.041	-0.041	0.000	0.000	0.000	0.000
395	A	387	GLU	-1	-0.939	-0.976	69.911	-4.233	-4.233	0.000	0.000	0.000	0.000
396	A	388	GLN	0	-0.059	-0.032	71.030	0.008	0.008	0.000	0.000	0.000	0.000
397	A	389	ALA	0	0.010	0.009	67.223	-0.048	-0.048	0.000	0.000	0.000	0.000
398	A	390	VAL	0	0.008	0.000	65.815	-0.078	-0.078	0.000	0.000	0.000	0.000
399	A	391	ARG	1	0.988	1.011	65.746	4.282	4.282	0.000	0.000	0.000	0.000
400	A	392	ASP	-1	-0.789	-0.892	66.706	-4.539	-4.539	0.000	0.000	0.000	0.000
401	A	393	LEU	0	-0.018	-0.001	60.348	-0.070	-0.070	0.000	0.000	0.000	0.000
402	A	394	GLU	-1	-0.794	-0.868	61.981	-4.911	-4.911	0.000	0.000	0.000	0.000
403	A	395	ALA	0	-0.015	-0.007	62.115	-0.074	-0.074	0.000	0.000	0.000	0.000
404	A	396	ARG	1	0.814	0.898	60.290	4.993	4.993	0.000	0.000	0.000	0.000
405	A	397	ILE	0	0.049	0.016	56.555	-0.082	-0.082	0.000	0.000	0.000	0.000
406	A	398	ARG	1	0.890	0.921	57.468	4.953	4.953	0.000	0.000	0.000	0.000
407	A	399	ARG	1	0.893	0.949	58.790	4.939	4.939	0.000	0.000	0.000	0.000
408	A	400	ILE	0	-0.010	0.010	53.878	-0.067	-0.067	0.000	0.000	0.000	0.000
409	A	401	LEU	0	0.010	0.003	52.204	-0.127	-0.127	0.000	0.000	0.000	0.000
410	A	402	ARG	1	0.923	0.992	53.998	5.114	5.114	0.000	0.000	0.000	0.000
411	A	403	HIS	0	0.042	0.019	51.234	-0.028	-0.028	0.000	0.000	0.000	0.000
412	A	404	HIS	0	0.013	-0.007	50.490	0.168	0.168	0.000	0.000	0.000	0.000
413	A	405	HIS	0	-0.032	-0.014	54.095	0.040	0.040	0.000	0.000	0.000	0.000
414	A	406	HIS	0	-0.079	-0.040	55.843	0.065	0.065	0.000	0.000	0.000	0.000
415	A	407	HIS	0	0.007	-0.001	55.615	-0.018	-0.018	0.000	0.000	0.000	0.000
416	A	408	HIS	-1	-0.896	-0.929	61.007	-4.824	-4.824	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-7:VAL)