FMO DATABASE

FMODB ID: 97ZM2

Calculation Name: 5HW2-C-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion | fumaric acid | 1,2-ethanediol | potassium ion

Ligand 3-letter code: PO4 | FUM | EDO | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5HW2

Chain ID: C

ChEMBL ID:

UniProt ID: Q5NIQ1

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	431
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7167528.85936
FMO2-HF: Nuclear repulsion	6993206.349048
FMO2-HF: Total energy	-174322.510313
FMO2-MP2: Total energy	-174825.945406

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-160.507	-153.322	30.647	-17.171	-20.66	-0.197

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.798 / q_NPA : 0.912

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	LYS	1	1.031	1.003	3.147	28.161	31.014	0.396	-1.149	-2.100	-0.006
4	A	4	ARG	1	0.889	0.952	4.874	25.944	26.055	-0.001	-0.006	-0.103	0.000
5	A	5	TYR	0	-0.009	-0.027	3.494	3.010	3.811	0.205	-0.208	-0.799	0.002
6	A	6	ASP	-1	-0.836	-0.891	2.647	-54.269	-51.387	3.586	-2.589	-3.878	-0.024
7	A	7	VAL	0	0.004	0.003	3.884	5.162	4.481	0.019	1.083	-0.420	-0.001
11	A	11	SER	0	-0.026	-0.037	3.684	0.174	0.372	0.001	-0.041	-0.158	0.000
312	A	312	TYR	0	0.027	-0.005	4.792	-8.969	-8.877	-0.001	-0.002	-0.089	0.000
314	A	314	PRO	0	0.015	0.010	3.976	0.290	0.491	-0.001	-0.028	-0.173	0.000
315	A	315	ASP	-1	-0.801	-0.889	1.725	-152.316	-151.789	23.368	-13.931	-9.965	-0.159
316	A	316	ASN	0	-0.022	-0.014	3.230	6.691	6.713	0.005	0.328	-0.355	-0.002
318	A	318	GLY	0	0.021	0.011	2.205	2.659	2.522	1.967	-0.990	-0.840	-0.002
319	A	319	ILE	0	-0.031	-0.034	2.322	4.389	4.586	1.096	0.393	-1.685	-0.005
320	A	320	MET	0	-0.001	0.025	3.790	4.521	4.640	0.007	-0.031	-0.095	0.000
8	A	8	ALA	0	0.025	0.022	5.888	-1.577	-1.577	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.784	-0.880	8.039	-22.829	-22.829	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.007	-0.002	5.242	0.393	0.393	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.902	0.945	5.465	20.635	20.635	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.048	-0.012	8.851	1.991	1.991	0.000	0.000	0.000	0.000
14	A	14	TRP	0	-0.007	-0.017	6.508	0.306	0.306	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.016	0.005	8.343	-0.515	-0.515	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.848	-0.939	9.091	-24.113	-24.113	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.902	-0.945	12.226	-17.296	-17.296	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.021	-0.023	12.483	2.683	2.683	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.955	1.001	11.211	26.650	26.650	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.066	0.010	14.521	1.244	1.244	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.005	0.001	17.216	1.057	1.057	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.853	0.932	16.164	18.439	18.439	0.000	0.000	0.000	0.000
23	A	23	MET	0	-0.010	-0.002	16.786	0.664	0.664	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.006	0.006	20.504	0.765	0.765	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.926	-0.974	21.286	-13.493	-13.493	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.015	-0.003	21.641	0.607	0.607	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.771	-0.888	24.430	-11.667	-11.667	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.048	-0.026	26.519	0.578	0.578	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.014	0.011	27.349	0.460	0.460	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.014	0.000	28.676	0.405	0.405	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.030	-0.012	30.570	0.392	0.392	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.850	-0.939	32.123	-9.386	-9.386	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.015	0.004	33.413	0.304	0.304	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.036	0.017	33.878	0.321	0.321	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.787	-0.889	36.537	-8.396	-8.396	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.927	-0.938	38.928	-7.820	-7.820	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.743	0.837	38.116	8.435	8.435	0.000	0.000	0.000	0.000
38	A	38	MET	0	-0.079	-0.037	37.530	0.192	0.192	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.025	0.003	36.239	0.067	0.067	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.005	0.000	39.063	0.126	0.126	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.834	0.914	39.275	7.669	7.669	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.003	0.006	37.502	0.139	0.139	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.015	-0.028	34.578	-0.151	-0.151	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.003	0.001	32.078	-0.278	-0.278	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.038	-0.027	31.635	-0.338	-0.338	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.939	-0.973	32.758	-8.806	-8.806	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.006	-0.020	28.774	-0.233	-0.233	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.858	0.920	27.523	10.184	10.184	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.035	-0.004	28.278	-0.264	-0.264	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.831	0.903	30.218	9.707	9.707	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.001	0.025	25.777	-0.112	-0.112	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.101	-0.050	24.033	-0.233	-0.233	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.020	0.018	17.596	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.968	0.975	20.137	12.195	12.195	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.042	0.022	14.980	0.310	0.310	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.857	-0.933	16.541	-17.475	-17.475	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.747	0.835	18.863	12.497	12.497	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.001	0.001	18.373	0.558	0.558	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.867	-0.938	15.965	-19.456	-19.456	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.980	-0.978	18.896	-12.038	-12.038	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.026	-0.007	22.503	0.442	0.442	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.867	-0.936	17.790	-17.482	-17.482	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.861	0.935	18.619	16.340	16.340	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.026	-0.004	22.538	0.383	0.383	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.001	-0.020	23.851	0.119	0.119	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.807	0.907	22.067	13.501	13.501	0.000	0.000	0.000	0.000
67	A	67	HIS	0	0.047	0.021	21.601	-0.373	-0.373	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.731	-0.837	17.053	-17.585	-17.585	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.014	-0.013	19.011	0.380	0.380	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.050	0.029	22.008	0.503	0.503	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.011	0.011	21.362	0.513	0.513	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.023	0.004	20.298	0.248	0.248	0.000	0.000	0.000	0.000
73	A	73	CYS	0	-0.016	-0.002	22.251	0.492	0.492	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.049	-0.032	25.862	0.613	0.613	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.048	-0.032	23.012	0.184	0.184	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.005	0.015	23.157	0.149	0.149	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.018	0.006	26.648	0.424	0.424	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.852	-0.896	26.918	-11.315	-11.315	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.080	-0.047	25.025	0.325	0.325	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.002	0.009	29.262	0.243	0.243	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.040	0.034	33.891	0.048	0.048	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.037	0.007	36.455	-0.138	-0.138	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.831	-0.916	37.762	-7.842	-7.842	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.015	-0.022	34.934	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.018	0.001	33.305	-0.207	-0.207	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.786	0.911	33.739	7.572	7.572	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.029	-0.002	35.364	0.048	0.048	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.029	0.012	25.637	-0.149	-0.149	0.000	0.000	0.000	0.000
89	A	89	HIS	1	0.800	0.889	25.777	12.030	12.030	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.022	0.011	29.917	0.110	0.110	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.013	-0.010	32.876	-0.060	-0.060	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.010	0.010	28.232	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.033	-0.006	26.142	-0.156	-0.156	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.025	-0.037	22.952	-0.250	-0.250	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.030	-0.005	21.974	-0.610	-0.610	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.761	-0.858	22.893	-11.820	-11.820	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.019	-0.007	21.720	-0.136	-0.136	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.024	-0.016	17.147	-0.656	-0.656	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.797	-0.892	18.451	-16.402	-16.402	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.057	0.018	19.592	-0.387	-0.387	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.024	0.023	17.962	-0.059	-0.059	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.012	-0.005	13.195	-1.081	-1.081	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.001	-0.020	15.623	-1.181	-1.181	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.011	0.016	17.458	-0.104	-0.104	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.027	-0.016	11.685	0.292	0.292	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.002	0.001	12.420	-1.410	-1.410	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.926	0.956	13.666	15.010	15.010	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.809	-0.885	13.693	-17.194	-17.194	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.029	-0.025	9.532	-1.256	-1.256	0.000	0.000	0.000	0.000
110	A	110	MET	0	-0.026	-0.023	11.170	0.028	0.028	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.044	-0.018	13.723	1.044	1.044	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.033	-0.009	10.925	0.877	0.877	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.011	-0.005	9.960	0.521	0.521	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.005	0.002	12.426	0.716	0.716	0.000	0.000	0.000	0.000
115	A	115	LYS	1	1.010	1.013	15.789	14.799	14.799	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.821	-0.919	11.893	-18.618	-18.618	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.025	-0.003	14.428	0.350	0.350	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.840	-0.917	15.936	-12.263	-12.263	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.042	0.025	16.822	0.481	0.481	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.041	-0.018	14.888	0.371	0.371	0.000	0.000	0.000	0.000
121	A	121	CYS	0	-0.089	-0.049	17.864	0.557	0.557	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.864	-0.935	21.105	-11.155	-11.155	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.051	-0.055	20.233	0.339	0.339	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.074	-0.035	19.650	0.338	0.338	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.016	0.004	23.155	0.315	0.315	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.004	-0.009	25.479	0.419	0.419	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.836	0.900	24.329	11.059	11.059	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.069	-0.012	26.993	0.262	0.262	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.859	-0.951	28.901	-8.218	-8.218	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.935	-0.969	28.662	-9.456	-9.456	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.067	-0.059	29.696	0.186	0.186	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.897	0.963	32.294	7.809	7.809	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.888	-0.935	34.307	-7.176	-7.176	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.067	-0.022	32.975	0.190	0.190	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.025	0.001	35.967	-0.131	-0.131	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.026	-0.004	32.945	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	MET	0	0.022	0.029	36.169	0.136	0.136	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.020	0.011	34.650	-0.294	-0.294	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.803	0.876	32.406	8.852	8.852	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.018	-0.001	33.711	-0.222	-0.222	0.000	0.000	0.000	0.000
141	A	141	HIS	0	-0.001	0.003	33.509	0.150	0.150	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.006	0.008	32.628	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.004	0.004	33.463	0.011	0.011	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.008	-0.014	36.387	-0.128	-0.128	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.003	-0.001	38.336	0.107	0.107	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.872	-0.929	39.429	-6.659	-6.659	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.028	-0.007	38.741	-0.240	-0.240	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.045	-0.011	32.077	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.025	-0.005	34.372	-0.056	-0.056	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.006	-0.022	28.450	-0.220	-0.220	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.058	0.046	29.956	-0.315	-0.315	0.000	0.000	0.000	0.000
152	A	152	GLN	0	0.024	-0.008	29.413	-0.144	-0.144	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.807	0.896	27.006	9.385	9.385	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.000	0.002	23.673	-0.425	-0.425	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.047	0.031	24.949	-0.389	-0.389	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.018	0.003	26.759	-0.114	-0.114	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.015	-0.006	21.309	-0.243	-0.243	0.000	0.000	0.000	0.000
158	A	158	TYR	0	0.027	0.020	22.215	-0.380	-0.380	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.030	0.001	23.429	-0.269	-0.269	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.925	-0.943	20.679	-12.662	-12.662	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.017	-0.012	15.615	-0.356	-0.356	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.912	0.948	20.059	10.427	10.427	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.919	0.976	22.888	11.098	11.098	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.833	0.907	17.850	13.174	13.174	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.022	0.016	18.976	-0.351	-0.351	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.846	0.926	20.138	10.667	10.667	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.767	-0.874	20.473	-12.602	-12.602	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.002	-0.009	14.903	-0.072	-0.072	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.916	0.947	19.152	12.209	12.209	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.875	-0.915	22.001	-10.638	-10.638	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.008	-0.005	18.047	0.314	0.314	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.022	-0.017	20.118	0.056	0.056	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.748	0.866	21.397	11.446	11.446	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.786	-0.906	24.758	-11.626	-11.626	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.033	-0.017	21.672	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.095	-0.041	17.179	-0.702	-0.702	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.019	0.000	21.351	0.245	0.245	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.025	-0.003	22.694	-0.789	-0.789	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.023	0.010	24.663	0.796	0.796	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.030	-0.047	26.665	-0.323	-0.323	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.060	0.034	28.962	0.489	0.489	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.004	0.013	30.407	0.411	0.411	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.064	-0.045	29.981	-0.320	-0.320	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.037	-0.039	29.800	-0.395	-0.395	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.106	0.079	30.917	0.184	0.184	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.057	-0.039	32.091	0.064	0.064	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.050	-0.044	32.636	0.332	0.332	0.000	0.000	0.000	0.000
188	A	188	CYS	0	-0.062	-0.014	36.415	0.299	0.299	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.012	-0.003	35.977	0.196	0.196	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.018	0.003	32.013	0.121	0.121	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.017	-0.022	36.243	0.137	0.137	0.000	0.000	0.000	0.000
192	A	192	THR	0	0.068	0.014	35.420	-0.155	-0.155	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.962	-0.965	36.021	-7.883	-7.883	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.739	-0.821	35.099	-8.734	-8.734	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.751	-0.862	30.613	-10.540	-10.540	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.855	0.914	31.588	9.115	9.115	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.920	0.971	32.796	9.095	9.095	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.019	0.005	30.010	-0.053	-0.053	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.001	-0.006	28.073	-0.328	-0.328	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.845	-0.920	28.069	-9.906	-9.906	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.112	-0.043	28.251	0.098	0.098	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.014	-0.005	23.769	-0.278	-0.278	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.049	-0.008	24.386	-0.410	-0.410	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.062	-0.035	20.938	-0.366	-0.366	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.007	0.016	24.912	0.387	0.387	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.015	-0.003	26.776	-0.436	-0.436	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.762	-0.839	25.614	-12.204	-12.204	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.977	-0.981	28.428	-9.524	-9.524	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.015	-0.024	30.292	0.373	0.373	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.049	-0.022	27.173	-0.257	-0.257	0.000	0.000	0.000	0.000
211	A	211	THR	0	0.016	0.011	27.037	0.321	0.321	0.000	0.000	0.000	0.000
212	A	212	GLN	0	-0.066	-0.035	25.586	-0.393	-0.393	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.069	-0.038	22.017	-0.404	-0.404	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.020	0.019	21.895	0.511	0.511	0.000	0.000	0.000	0.000
215	A	215	PRO	0	0.040	0.029	22.293	-0.715	-0.715	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.783	0.872	17.136	16.512	16.512	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.872	-0.943	19.707	-13.891	-13.891	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.829	0.894	20.813	12.062	12.062	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.017	-0.001	14.643	-0.610	-0.610	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.018	0.010	16.259	-0.833	-0.833	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.965	1.004	18.020	12.647	12.647	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.008	0.011	13.954	0.067	0.067	0.000	0.000	0.000	0.000
223	A	223	ILE	0	0.001	-0.004	11.135	-0.520	-0.520	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.015	-0.022	14.424	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.037	-0.015	16.660	0.292	0.292	0.000	0.000	0.000	0.000
226	A	226	HIS	0	0.004	-0.022	10.493	1.477	1.477	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.044	0.029	13.293	-0.416	-0.416	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.038	-0.018	14.979	0.585	0.585	0.000	0.000	0.000	0.000
229	A	229	ILE	0	0.003	-0.005	12.955	0.545	0.545	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.027	-0.006	12.168	0.228	0.228	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.032	-0.030	13.519	0.395	0.395	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.019	0.026	17.192	0.562	0.562	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.021	-0.013	11.429	0.461	0.461	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.818	-0.896	15.363	-16.374	-16.374	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.808	0.887	16.749	12.373	12.373	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.019	0.009	17.922	0.538	0.538	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.003	-0.010	16.340	0.371	0.371	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.035	-0.026	18.504	0.377	0.377	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.812	-0.882	21.407	-9.881	-9.881	0.000	0.000	0.000	0.000
240	A	240	ILE	0	0.034	0.014	19.947	0.366	0.366	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.818	0.901	18.834	14.283	14.283	0.000	0.000	0.000	0.000
242	A	242	HIS	0	-0.028	-0.011	23.123	0.410	0.410	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.002	0.004	26.001	0.366	0.366	0.000	0.000	0.000	0.000
244	A	244	HIS	0	0.000	0.000	22.846	-0.042	-0.042	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.831	0.911	26.557	9.834	9.834	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.028	-0.007	28.280	0.124	0.124	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.830	-0.884	31.616	-8.920	-8.920	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.080	-0.024	30.562	0.257	0.257	0.000	0.000	0.000	0.000
249	A	249	PHE	0	-0.022	-0.020	29.870	0.212	0.212	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.705	-0.834	30.377	-8.598	-8.598	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.004	-0.005	25.369	0.019	0.019	0.000	0.000	0.000	0.000
252	A	252	TYR	0	-0.033	-0.019	25.485	-0.077	-0.077	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.729	-0.852	18.802	-14.333	-14.333	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.041	0.030	22.317	0.245	0.245	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.074	-0.042	22.575	-0.279	-0.279	0.000	0.000	0.000	0.000
256	A	256	SER	0	0.023	0.009	22.662	0.353	0.353	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.974	0.972	22.305	11.555	11.555	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.037	0.020	24.303	0.297	0.297	0.000	0.000	0.000	0.000
259	A	259	GLN	0	-0.010	0.005	20.109	0.074	0.074	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.895	0.942	23.161	10.831	10.831	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.014	0.022	22.800	-0.323	-0.323	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.026	-0.021	23.888	-0.286	-0.286	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.029	0.006	26.089	0.215	0.215	0.000	0.000	0.000	0.000
264	A	264	THR	0	0.089	0.021	27.641	0.051	0.051	0.000	0.000	0.000	0.000
265	A	265	MET	0	0.028	0.023	29.682	0.194	0.194	0.000	0.000	0.000	0.000
266	A	266	PRO	0	-0.005	0.003	28.731	-0.407	-0.407	0.000	0.000	0.000	0.000
267	A	267	HIS	0	0.058	0.025	26.730	0.296	0.296	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.879	0.935	24.940	11.544	11.544	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.915	0.981	25.122	9.347	9.347	0.000	0.000	0.000	0.000
270	A	270	ASN	0	0.002	-0.014	22.351	0.203	0.203	0.000	0.000	0.000	0.000
271	A	271	PRO	0	0.100	0.072	20.429	-0.223	-0.223	0.000	0.000	0.000	0.000
272	A	272	ILE	0	0.021	-0.007	17.247	-0.593	-0.593	0.000	0.000	0.000	0.000
273	A	273	SER	0	-0.090	-0.051	14.587	-1.622	-1.622	0.000	0.000	0.000	0.000
274	A	274	THR	0	0.036	0.000	14.145	-0.857	-0.857	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.879	-0.930	15.697	-14.347	-14.347	0.000	0.000	0.000	0.000
276	A	276	ASN	0	-0.039	-0.026	9.594	-0.960	-0.960	0.000	0.000	0.000	0.000
277	A	277	LEU	0	0.014	0.013	10.267	-1.574	-1.574	0.000	0.000	0.000	0.000
278	A	278	THR	0	-0.023	-0.023	11.958	-0.166	-0.166	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.033	-0.012	11.564	-0.083	-0.083	0.000	0.000	0.000	0.000
280	A	280	MET	0	-0.019	-0.011	6.226	-2.128	-2.128	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.022	0.020	8.818	-1.283	-1.283	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.923	0.962	11.636	17.667	17.667	0.000	0.000	0.000	0.000
283	A	283	MET	0	-0.007	0.004	6.596	0.914	0.914	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.002	0.012	6.826	-0.302	-0.302	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.853	0.903	9.659	17.887	17.887	0.000	0.000	0.000	0.000
286	A	286	SER	0	-0.061	-0.039	10.829	0.436	0.436	0.000	0.000	0.000	0.000
287	A	287	HIS	0	0.082	0.038	6.373	2.328	2.328	0.000	0.000	0.000	0.000
288	A	288	VAL	0	0.015	0.014	11.990	0.447	0.447	0.000	0.000	0.000	0.000
289	A	289	SER	0	-0.043	-0.008	15.117	0.698	0.698	0.000	0.000	0.000	0.000
290	A	290	ILE	0	0.075	0.025	10.893	0.232	0.232	0.000	0.000	0.000	0.000
291	A	291	ALA	0	-0.020	-0.004	14.360	0.578	0.578	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.009	-0.002	15.884	0.930	0.930	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.939	-0.971	17.991	-16.234	-16.234	0.000	0.000	0.000	0.000
294	A	294	ASN	0	-0.015	-0.017	14.170	0.830	0.830	0.000	0.000	0.000	0.000
295	A	295	CYS	0	-0.067	-0.028	18.406	0.301	0.301	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.056	-0.015	21.649	0.709	0.709	0.000	0.000	0.000	0.000
297	A	297	LEU	0	-0.020	-0.005	20.032	-0.105	-0.105	0.000	0.000	0.000	0.000
298	A	298	TRP	0	-0.057	-0.037	24.032	0.806	0.806	0.000	0.000	0.000	0.000
299	A	299	HIS	0	-0.021	-0.012	27.177	-0.029	-0.029	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.850	-0.937	28.419	-10.415	-10.415	0.000	0.000	0.000	0.000
301	A	301	ARG	1	0.838	0.917	20.056	14.235	14.235	0.000	0.000	0.000	0.000
302	A	302	ASP	-1	-0.745	-0.828	21.747	-14.171	-14.171	0.000	0.000	0.000	0.000
303	A	303	ILE	0	0.001	-0.013	18.404	-0.373	-0.373	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.049	-0.043	17.922	-1.310	-1.310	0.000	0.000	0.000	0.000
305	A	305	HIS	0	0.050	0.016	15.832	-0.341	-0.341	0.000	0.000	0.000	0.000
306	A	306	SER	0	-0.011	0.004	14.039	-2.287	-2.287	0.000	0.000	0.000	0.000
307	A	307	SER	0	-0.018	-0.019	12.229	-1.767	-1.767	0.000	0.000	0.000	0.000
308	A	308	ALA	0	0.046	0.019	10.397	-3.146	-3.146	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.796	-0.896	9.511	-23.974	-23.974	0.000	0.000	0.000	0.000
310	A	310	ARG	1	0.846	0.908	8.880	20.784	20.784	0.000	0.000	0.000	0.000
311	A	311	PHE	0	-0.036	-0.004	5.154	-5.257	-5.257	0.000	0.000	0.000	0.000
313	A	313	LEU	0	0.014	0.026	7.118	-0.695	-0.695	0.000	0.000	0.000	0.000
317	A	317	PHE	0	0.059	0.017	6.288	3.032	3.032	0.000	0.000	0.000	0.000
321	A	321	VAL	0	0.011	0.010	6.609	2.322	2.322	0.000	0.000	0.000	0.000
322	A	322	TYR	0	-0.001	0.000	4.841	2.964	2.964	0.000	0.000	0.000	0.000
323	A	323	ALA	0	-0.034	-0.031	6.710	2.317	2.317	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.007	0.007	8.928	1.774	1.774	0.000	0.000	0.000	0.000
325	A	325	ARG	1	0.785	0.868	9.964	22.021	22.021	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.885	0.940	10.543	20.630	20.630	0.000	0.000	0.000	0.000
327	A	327	MET	0	-0.003	0.017	12.195	1.278	1.278	0.000	0.000	0.000	0.000
328	A	328	LYS	1	0.888	0.949	14.504	14.082	14.082	0.000	0.000	0.000	0.000
329	A	329	ASN	0	0.016	0.001	14.280	1.096	1.096	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.053	-0.019	15.529	0.507	0.507	0.000	0.000	0.000	0.000
331	A	331	ILE	0	0.002	0.000	18.056	0.620	0.620	0.000	0.000	0.000	0.000
332	A	332	ASP	-1	-0.749	-0.825	20.098	-12.023	-12.023	0.000	0.000	0.000	0.000
333	A	333	ASN	0	-0.082	-0.055	19.768	0.883	0.883	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.046	-0.007	22.106	0.226	0.226	0.000	0.000	0.000	0.000
335	A	335	VAL	0	0.020	0.021	23.675	0.292	0.292	0.000	0.000	0.000	0.000
336	A	336	VAL	0	0.024	-0.001	27.439	-0.107	-0.107	0.000	0.000	0.000	0.000
337	A	337	GLN	0	-0.003	-0.012	29.895	0.051	0.051	0.000	0.000	0.000	0.000
338	A	338	ARG	1	0.876	0.918	33.058	7.665	7.665	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.847	-0.924	35.587	-7.369	-7.369	0.000	0.000	0.000	0.000
340	A	340	ILE	0	-0.026	-0.004	34.541	0.110	0.110	0.000	0.000	0.000	0.000
341	A	341	ILE	0	-0.078	-0.030	31.790	0.020	0.020	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.755	-0.881	36.007	-7.257	-7.257	0.000	0.000	0.000	0.000
343	A	343	ASP	-1	-0.845	-0.920	39.481	-6.806	-6.806	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.808	0.905	34.477	8.368	8.368	0.000	0.000	0.000	0.000
345	A	345	VAL	0	-0.004	-0.006	38.955	0.078	0.078	0.000	0.000	0.000	0.000
346	A	346	ARG	1	0.872	0.932	41.423	6.890	6.890	0.000	0.000	0.000	0.000
347	A	347	SER	0	-0.078	-0.030	42.196	0.100	0.100	0.000	0.000	0.000	0.000
348	A	348	THR	0	-0.037	-0.019	41.668	0.036	0.036	0.000	0.000	0.000	0.000
349	A	349	SER	0	0.070	0.024	44.708	-0.018	-0.018	0.000	0.000	0.000	0.000
350	A	350	ALA	0	-0.003	-0.001	45.161	0.070	0.070	0.000	0.000	0.000	0.000
351	A	351	TYR	0	0.029	0.002	43.530	0.088	0.088	0.000	0.000	0.000	0.000
352	A	352	LEU	0	0.023	0.004	45.973	0.043	0.043	0.000	0.000	0.000	0.000
353	A	353	SER	0	0.017	0.007	49.450	0.113	0.113	0.000	0.000	0.000	0.000
354	A	354	SER	0	-0.036	-0.014	46.052	0.112	0.112	0.000	0.000	0.000	0.000
355	A	355	PHE	0	0.001	0.012	48.372	0.077	0.077	0.000	0.000	0.000	0.000
356	A	356	TYR	0	0.045	-0.018	49.820	0.053	0.053	0.000	0.000	0.000	0.000
357	A	357	LEU	0	0.028	0.032	52.181	0.085	0.085	0.000	0.000	0.000	0.000
358	A	358	HIS	1	0.813	0.878	48.108	6.234	6.234	0.000	0.000	0.000	0.000
359	A	359	PHE	0	0.016	0.020	52.555	0.031	0.031	0.000	0.000	0.000	0.000
360	A	360	LEU	0	0.046	0.024	54.611	0.083	0.083	0.000	0.000	0.000	0.000
361	A	361	VAL	0	0.003	0.007	55.401	0.050	0.050	0.000	0.000	0.000	0.000
362	A	362	ALA	0	-0.049	-0.010	54.171	0.022	0.022	0.000	0.000	0.000	0.000
363	A	363	ASN	0	-0.071	-0.036	55.869	0.061	0.061	0.000	0.000	0.000	0.000
364	A	364	THR	0	-0.028	-0.030	59.298	0.115	0.115	0.000	0.000	0.000	0.000
365	A	365	PRO	0	-0.022	-0.019	61.545	-0.048	-0.048	0.000	0.000	0.000	0.000
366	A	366	PHE	0	-0.060	-0.001	61.651	0.042	0.042	0.000	0.000	0.000	0.000
367	A	367	MET	0	0.005	-0.009	59.819	-0.107	-0.107	0.000	0.000	0.000	0.000
368	A	368	ARG	1	0.995	0.973	53.421	5.710	5.710	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.857	-0.939	56.056	-5.540	-5.540	0.000	0.000	0.000	0.000
370	A	370	ASP	0	-0.108	-0.085	58.923	0.067	0.067	0.000	0.000	0.000	0.000
371	A	371	CYS	-1	-0.708	-0.809	57.701	-5.169	-5.169	0.000	0.000	0.000	0.000
372	A	372	TYR	0	-0.063	-0.026	54.727	-0.053	-0.053	0.000	0.000	0.000	0.000
373	A	373	LYS	1	0.959	0.980	56.964	4.799	4.799	0.000	0.000	0.000	0.000
374	A	374	ILE	0	0.014	0.007	60.132	0.016	0.016	0.000	0.000	0.000	0.000
375	A	375	VAL	0	-0.003	-0.015	54.568	0.011	0.011	0.000	0.000	0.000	0.000
376	A	376	GLN	0	-0.029	-0.009	56.573	-0.113	-0.113	0.000	0.000	0.000	0.000
377	A	377	GLN	0	-0.069	-0.040	57.976	0.006	0.006	0.000	0.000	0.000	0.000
378	A	378	VAL	0	-0.040	-0.019	58.345	0.072	0.072	0.000	0.000	0.000	0.000
379	A	379	ALA	0	0.024	0.022	56.593	-0.058	-0.058	0.000	0.000	0.000	0.000
380	A	380	PHE	0	-0.017	-0.008	52.198	0.078	0.078	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.797	-0.881	57.600	-5.041	-5.041	0.000	0.000	0.000	0.000
382	A	382	LEU	0	-0.024	-0.012	54.234	-0.028	-0.028	0.000	0.000	0.000	0.000
383	A	383	LYS	1	0.788	0.865	56.962	4.888	4.888	0.000	0.000	0.000	0.000
384	A	384	GLN	0	0.009	0.013	59.028	0.038	0.038	0.000	0.000	0.000	0.000
385	A	385	GLY	0	0.027	0.022	57.648	-0.089	-0.089	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.857	-0.926	58.711	-4.963	-4.963	0.000	0.000	0.000	0.000
387	A	387	SER	0	-0.025	0.001	57.298	-0.053	-0.053	0.000	0.000	0.000	0.000
388	A	388	PHE	0	0.062	0.027	54.892	0.078	0.078	0.000	0.000	0.000	0.000
389	A	389	SER	0	0.004	-0.015	55.136	0.024	0.024	0.000	0.000	0.000	0.000
390	A	390	LYS	1	0.951	0.979	57.504	5.153	5.153	0.000	0.000	0.000	0.000
391	A	391	LYS	1	0.797	0.906	60.336	5.110	5.110	0.000	0.000	0.000	0.000
392	A	392	LEU	0	0.048	0.028	57.575	0.073	0.073	0.000	0.000	0.000	0.000
393	A	393	GLN	0	0.046	0.026	61.104	0.008	0.008	0.000	0.000	0.000	0.000
394	A	394	LYS	1	0.805	0.893	62.843	4.502	4.502	0.000	0.000	0.000	0.000
395	A	395	VAL	0	0.024	0.022	63.993	0.073	0.073	0.000	0.000	0.000	0.000
396	A	396	MET	0	-0.019	-0.008	62.377	0.050	0.050	0.000	0.000	0.000	0.000
397	A	397	HIS	1	0.885	0.929	65.553	4.445	4.445	0.000	0.000	0.000	0.000
398	A	398	ASP	-1	-0.843	-0.902	68.523	-4.327	-4.327	0.000	0.000	0.000	0.000
399	A	399	GLU	-1	-0.944	-0.965	68.257	-4.501	-4.501	0.000	0.000	0.000	0.000
400	A	400	HIS	0	-0.021	-0.027	66.397	0.039	0.039	0.000	0.000	0.000	0.000
401	A	401	ASN	0	-0.117	-0.040	68.759	0.048	0.048	0.000	0.000	0.000	0.000
402	A	402	ILE	0	0.021	0.010	64.978	0.025	0.025	0.000	0.000	0.000	0.000
403	A	403	ILE	0	-0.042	-0.028	66.667	-0.019	-0.019	0.000	0.000	0.000	0.000
404	A	404	LEU	0	-0.003	-0.012	59.413	-0.021	-0.021	0.000	0.000	0.000	0.000
405	A	405	ASP	-1	-0.940	-0.957	59.802	-5.048	-5.048	0.000	0.000	0.000	0.000
406	A	406	ILE	0	-0.016	-0.014	56.547	-0.093	-0.093	0.000	0.000	0.000	0.000
407	A	407	PRO	0	0.021	0.009	53.598	0.010	0.010	0.000	0.000	0.000	0.000
408	A	408	GLU	-1	-0.818	-0.912	54.704	-5.383	-5.383	0.000	0.000	0.000	0.000
409	A	409	MET	0	-0.065	-0.005	47.171	-0.067	-0.067	0.000	0.000	0.000	0.000
410	A	410	ASP	-1	-0.799	-0.901	50.495	-5.929	-5.929	0.000	0.000	0.000	0.000
411	A	411	PHE	0	0.011	-0.016	42.293	-0.100	-0.100	0.000	0.000	0.000	0.000
412	A	412	GLU	-1	-0.884	-0.952	46.174	-6.530	-6.530	0.000	0.000	0.000	0.000
413	A	413	GLY	0	-0.021	-0.006	47.218	-0.048	-0.048	0.000	0.000	0.000	0.000
414	A	414	ILE	0	-0.020	0.000	43.748	-0.048	-0.048	0.000	0.000	0.000	0.000
415	A	415	LYS	1	0.879	0.944	40.409	6.992	6.992	0.000	0.000	0.000	0.000
416	A	416	LYS	1	0.944	0.974	43.548	5.910	5.910	0.000	0.000	0.000	0.000
417	A	417	THR	0	-0.044	-0.023	46.219	0.046	0.046	0.000	0.000	0.000	0.000
418	A	418	TYR	0	-0.018	-0.024	41.268	0.023	0.023	0.000	0.000	0.000	0.000
419	A	419	LEU	0	-0.045	-0.019	38.161	-0.186	-0.186	0.000	0.000	0.000	0.000
420	A	420	LYS	1	0.882	0.960	40.883	6.510	6.510	0.000	0.000	0.000	0.000
421	A	421	GLU	-1	-0.833	-0.925	40.496	-6.724	-6.724	0.000	0.000	0.000	0.000
422	A	422	ILE	0	-0.054	-0.022	35.875	-0.173	-0.173	0.000	0.000	0.000	0.000
423	A	423	ASP	-1	-0.795	-0.880	37.105	-7.428	-7.428	0.000	0.000	0.000	0.000
424	A	424	HIS	0	0.042	0.012	37.846	-0.124	-0.124	0.000	0.000	0.000	0.000
425	A	425	VAL	0	-0.096	-0.047	33.909	-0.166	-0.166	0.000	0.000	0.000	0.000
426	A	426	PHE	0	0.010	0.006	31.858	-0.309	-0.309	0.000	0.000	0.000	0.000
427	A	427	ASP	-1	-0.865	-0.934	33.694	-7.749	-7.749	0.000	0.000	0.000	0.000
428	A	428	ARG	1	0.862	0.941	34.412	7.974	7.974	0.000	0.000	0.000	0.000
429	A	429	SER	0	-0.091	-0.060	30.130	-0.247	-0.247	0.000	0.000	0.000	0.000
430	A	430	VAL	0	-0.011	-0.006	29.650	-0.412	-0.412	0.000	0.000	0.000	0.000
431	A	431	LYS	0	0.061	0.053	28.746	-0.092	-0.092	0.000	0.000	0.000	0.000

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