FMO DATABASE

FMODB ID: 7MJ9K

Calculation Name: 2B5D-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B5D

Chain ID: X

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	518
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11939142.413206
FMO2-HF: Nuclear repulsion	11721841.33462
FMO2-HF: Total energy	-217301.078586
FMO2-MP2: Total energy	-217933.807764

3D Structure

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(X:1:MET)

Summations of interaction energy for fragment #1(X: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.
-12.273	-5.608	9.332	-4.736	-11.259	-0.02

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : 0.000

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	X	3	GLY	0	0.066	0.029	3.833	-0.564	2.236	-0.019	-1.439	-1.342	0.006
4	X	4	LYS	1	0.816	0.905	6.270	-1.723	-1.723	0.000	0.000	0.000	0.000
5	X	5	ILE	0	-0.006	-0.011	8.617	0.031	0.031	0.000	0.000	0.000	0.000
6	X	6	LEU	0	0.035	0.022	12.204	0.023	0.023	0.000	0.000	0.000	0.000
7	X	7	ILE	0	-0.005	0.006	14.944	-0.018	-0.018	0.000	0.000	0.000	0.000
8	X	8	PHE	0	-0.008	-0.017	18.337	0.024	0.024	0.000	0.000	0.000	0.000
9	X	9	LEU	0	0.040	0.032	21.243	-0.017	-0.017	0.000	0.000	0.000	0.000
10	X	10	HIS	0	0.026	0.006	24.863	0.013	0.013	0.000	0.000	0.000	0.000
11	X	11	ALA	0	0.062	0.048	27.762	-0.010	-0.010	0.000	0.000	0.000	0.000
12	X	12	HIS	1	0.827	0.866	30.768	-0.011	-0.011	0.000	0.000	0.000	0.000
13	X	13	LEU	0	0.070	0.041	33.897	-0.005	-0.005	0.000	0.000	0.000	0.000
14	X	14	PRO	0	-0.037	-0.018	37.619	0.005	0.005	0.000	0.000	0.000	0.000
15	X	15	TYR	0	0.080	0.034	40.443	-0.001	-0.001	0.000	0.000	0.000	0.000
16	X	16	VAL	0	-0.095	-0.060	42.833	-0.001	-0.001	0.000	0.000	0.000	0.000
17	X	17	HIS	0	-0.032	-0.012	45.631	-0.001	-0.001	0.000	0.000	0.000	0.000
18	X	18	HIS	1	0.845	0.929	48.090	-0.005	-0.005	0.000	0.000	0.000	0.000
19	X	19	PRO	0	0.054	0.049	51.189	-0.002	-0.002	0.000	0.000	0.000	0.000
20	X	20	GLU	-1	-0.837	-0.916	53.405	0.010	0.010	0.000	0.000	0.000	0.000
21	X	21	TYR	0	-0.075	-0.040	54.585	-0.001	-0.001	0.000	0.000	0.000	0.000
22	X	22	ASP	-1	-0.814	-0.892	54.458	0.002	0.002	0.000	0.000	0.000	0.000
23	X	23	HIS	0	-0.007	-0.013	52.433	-0.001	-0.001	0.000	0.000	0.000	0.000
24	X	24	PHE	0	-0.019	-0.005	50.289	0.000	0.000	0.000	0.000	0.000	0.000
25	X	25	LEU	0	0.034	0.020	49.153	-0.001	-0.001	0.000	0.000	0.000	0.000
26	X	26	GLU	-1	-0.916	-0.983	46.187	-0.006	-0.006	0.000	0.000	0.000	0.000
27	X	27	GLU	-1	-0.898	-0.951	45.241	0.007	0.007	0.000	0.000	0.000	0.000
28	X	28	ARG	1	0.906	0.946	45.109	0.017	0.017	0.000	0.000	0.000	0.000
29	X	29	TRP	0	-0.039	-0.012	41.232	-0.003	-0.003	0.000	0.000	0.000	0.000
30	X	30	LEU	0	0.042	0.019	39.638	-0.001	-0.001	0.000	0.000	0.000	0.000
31	X	31	PHE	0	0.051	0.021	40.126	0.000	0.000	0.000	0.000	0.000	0.000
32	X	32	GLU	-1	-0.860	-0.913	40.356	-0.023	-0.023	0.000	0.000	0.000	0.000
33	X	33	ALA	0	0.018	0.022	36.216	-0.003	-0.003	0.000	0.000	0.000	0.000
34	X	34	ILE	0	-0.017	-0.009	35.912	-0.001	-0.001	0.000	0.000	0.000	0.000
35	X	35	THR	0	-0.027	-0.020	36.819	0.000	0.000	0.000	0.000	0.000	0.000
36	X	36	GLU	-1	-0.859	-0.929	36.181	-0.044	-0.044	0.000	0.000	0.000	0.000
37	X	37	THR	0	-0.031	-0.016	30.741	-0.005	-0.005	0.000	0.000	0.000	0.000
38	X	38	TYR	0	-0.085	-0.078	31.917	0.003	0.003	0.000	0.000	0.000	0.000
39	X	39	ILE	0	0.023	0.013	32.234	0.003	0.003	0.000	0.000	0.000	0.000
40	X	40	PRO	0	0.032	0.013	32.116	0.000	0.000	0.000	0.000	0.000	0.000
41	X	41	LEU	0	-0.023	-0.001	26.489	-0.006	-0.006	0.000	0.000	0.000	0.000
42	X	42	LEU	0	0.011	0.009	28.143	0.000	0.000	0.000	0.000	0.000	0.000
43	X	43	MET	0	-0.062	-0.028	29.704	0.001	0.001	0.000	0.000	0.000	0.000
44	X	44	MET	0	-0.036	0.001	23.555	-0.005	-0.005	0.000	0.000	0.000	0.000
45	X	45	PHE	0	-0.028	-0.026	24.234	-0.002	-0.002	0.000	0.000	0.000	0.000
46	X	46	ASP	-1	-0.854	-0.908	25.563	0.012	0.012	0.000	0.000	0.000	0.000
47	X	47	GLU	-1	-0.909	-0.935	27.109	-0.069	-0.069	0.000	0.000	0.000	0.000
48	X	48	ILE	0	-0.095	-0.034	20.368	-0.010	-0.010	0.000	0.000	0.000	0.000
49	X	49	GLU	-1	-0.915	-0.942	20.264	-0.017	-0.017	0.000	0.000	0.000	0.000
50	X	50	ASP	-1	-0.844	-0.943	16.427	0.049	0.049	0.000	0.000	0.000	0.000
51	X	51	PHE	0	-0.042	-0.021	17.845	-0.036	-0.036	0.000	0.000	0.000	0.000
52	X	52	ARG	1	0.823	0.900	14.408	-0.099	-0.099	0.000	0.000	0.000	0.000
53	X	53	LEU	0	-0.028	-0.004	17.393	-0.027	-0.027	0.000	0.000	0.000	0.000
54	X	54	THR	0	0.021	0.003	19.137	0.032	0.032	0.000	0.000	0.000	0.000
55	X	55	MET	0	0.004	0.005	21.034	-0.022	-0.022	0.000	0.000	0.000	0.000
56	X	56	SER	0	0.024	0.037	24.615	0.012	0.012	0.000	0.000	0.000	0.000
57	X	57	ILE	0	0.016	0.014	27.636	-0.011	-0.011	0.000	0.000	0.000	0.000
58	X	58	THR	0	-0.049	-0.012	30.993	0.003	0.003	0.000	0.000	0.000	0.000
59	X	59	PRO	0	0.082	0.037	33.320	-0.003	-0.003	0.000	0.000	0.000	0.000
60	X	60	PRO	0	-0.031	-0.017	36.277	-0.003	-0.003	0.000	0.000	0.000	0.000
61	X	61	LEU	0	0.005	0.010	33.546	-0.002	-0.002	0.000	0.000	0.000	0.000
62	X	62	MET	0	-0.001	0.009	31.954	-0.001	-0.001	0.000	0.000	0.000	0.000
63	X	63	GLU	-1	-0.764	-0.840	37.021	0.042	0.042	0.000	0.000	0.000	0.000
64	X	64	MET	0	-0.055	-0.006	40.055	-0.003	-0.003	0.000	0.000	0.000	0.000
65	X	65	LEU	0	-0.009	0.002	35.850	-0.002	-0.002	0.000	0.000	0.000	0.000
66	X	66	SER	0	-0.040	-0.025	39.822	0.000	0.000	0.000	0.000	0.000	0.000
67	X	67	SER	0	-0.010	0.007	41.355	0.000	0.000	0.000	0.000	0.000	0.000
68	X	68	ARG	1	0.940	0.938	44.860	-0.026	-0.026	0.000	0.000	0.000	0.000
69	X	69	ASP	-1	-0.789	-0.865	46.867	0.013	0.013	0.000	0.000	0.000	0.000
70	X	70	LEU	0	-0.024	-0.029	43.704	-0.003	-0.003	0.000	0.000	0.000	0.000
71	X	71	GLN	0	-0.010	-0.015	41.973	-0.003	-0.003	0.000	0.000	0.000	0.000
72	X	72	GLU	-1	-0.901	-0.939	45.407	0.010	0.010	0.000	0.000	0.000	0.000
73	X	73	LYS	1	0.779	0.866	48.594	-0.012	-0.012	0.000	0.000	0.000	0.000
74	X	74	TYR	0	-0.014	-0.025	40.981	-0.002	-0.002	0.000	0.000	0.000	0.000
75	X	75	GLU	-1	-0.803	-0.888	45.877	0.004	0.004	0.000	0.000	0.000	0.000
76	X	76	ARG	1	0.906	0.939	47.287	-0.004	-0.004	0.000	0.000	0.000	0.000
77	X	77	HIS	0	-0.056	-0.028	45.139	-0.003	-0.003	0.000	0.000	0.000	0.000
78	X	78	MET	0	-0.027	-0.015	42.499	-0.003	-0.003	0.000	0.000	0.000	0.000
79	X	79	GLU	-1	-0.858	-0.915	46.675	-0.005	-0.005	0.000	0.000	0.000	0.000
80	X	80	LYS	1	0.843	0.913	49.853	0.009	0.009	0.000	0.000	0.000	0.000
81	X	81	LEU	0	-0.014	0.003	44.465	-0.002	-0.002	0.000	0.000	0.000	0.000
82	X	82	ILE	0	0.043	0.015	45.452	-0.003	-0.003	0.000	0.000	0.000	0.000
83	X	83	GLU	-1	-0.864	-0.904	48.711	-0.015	-0.015	0.000	0.000	0.000	0.000
84	X	84	LEU	0	-0.027	-0.012	50.117	-0.001	-0.001	0.000	0.000	0.000	0.000
85	X	85	ALA	0	0.007	-0.002	47.553	-0.002	-0.002	0.000	0.000	0.000	0.000
86	X	86	ASN	0	-0.036	-0.037	49.422	-0.003	-0.003	0.000	0.000	0.000	0.000
87	X	87	LYS	1	0.867	0.939	52.159	0.016	0.016	0.000	0.000	0.000	0.000
88	X	88	GLU	-1	-0.721	-0.802	50.553	-0.033	-0.033	0.000	0.000	0.000	0.000
89	X	89	VAL	0	-0.005	0.027	49.984	-0.002	-0.002	0.000	0.000	0.000	0.000
90	X	90	GLU	-1	-0.840	-0.917	51.726	-0.027	-0.027	0.000	0.000	0.000	0.000
91	X	91	ARG	1	0.755	0.878	55.095	0.026	0.026	0.000	0.000	0.000	0.000
92	X	92	THR	0	0.014	-0.024	50.531	-0.001	-0.001	0.000	0.000	0.000	0.000
93	X	93	LYS	1	0.782	0.907	53.601	0.027	0.027	0.000	0.000	0.000	0.000
94	X	94	LYS	1	0.928	0.962	54.847	0.028	0.028	0.000	0.000	0.000	0.000
95	X	95	GLU	-1	-0.800	-0.868	53.395	-0.037	-0.037	0.000	0.000	0.000	0.000
96	X	96	HIS	0	0.062	0.021	47.869	0.000	0.000	0.000	0.000	0.000	0.000
97	X	97	PRO	0	0.068	0.026	48.801	0.001	0.001	0.000	0.000	0.000	0.000
98	X	98	LEU	0	0.004	0.019	43.454	0.001	0.001	0.000	0.000	0.000	0.000
99	X	99	LYS	1	0.825	0.920	45.841	0.040	0.040	0.000	0.000	0.000	0.000
100	X	100	HIS	0	-0.051	-0.039	48.016	0.002	0.002	0.000	0.000	0.000	0.000
101	X	101	LYS	1	0.817	0.887	40.466	0.074	0.074	0.000	0.000	0.000	0.000
102	X	102	MET	0	0.005	0.003	40.448	0.001	0.001	0.000	0.000	0.000	0.000
103	X	103	ALA	0	0.012	0.022	44.302	0.002	0.002	0.000	0.000	0.000	0.000
104	X	104	LYS	1	0.906	0.949	45.671	0.044	0.044	0.000	0.000	0.000	0.000
105	X	105	PHE	0	0.010	0.019	37.165	0.002	0.002	0.000	0.000	0.000	0.000
106	X	106	TYR	0	-0.010	-0.037	41.282	0.001	0.001	0.000	0.000	0.000	0.000
107	X	107	ARG	1	0.857	0.931	43.492	0.028	0.028	0.000	0.000	0.000	0.000
108	X	108	GLU	-1	-0.934	-0.954	40.630	-0.037	-0.037	0.000	0.000	0.000	0.000
109	X	109	HIS	0	0.019	0.008	35.842	0.003	0.003	0.000	0.000	0.000	0.000
110	X	110	PHE	0	0.014	-0.014	40.138	0.003	0.003	0.000	0.000	0.000	0.000
111	X	111	GLU	-1	-0.850	-0.910	42.520	-0.018	-0.018	0.000	0.000	0.000	0.000
112	X	112	LYS	1	0.891	0.944	36.862	0.017	0.017	0.000	0.000	0.000	0.000
113	X	113	ILE	0	0.038	0.012	37.315	0.004	0.004	0.000	0.000	0.000	0.000
114	X	114	LEU	0	0.001	0.005	39.330	0.004	0.004	0.000	0.000	0.000	0.000
115	X	115	ASN	0	0.011	0.002	40.513	0.003	0.003	0.000	0.000	0.000	0.000
116	X	116	VAL	0	0.010	0.014	35.057	0.003	0.003	0.000	0.000	0.000	0.000
117	X	117	PHE	0	-0.027	0.002	38.324	0.004	0.004	0.000	0.000	0.000	0.000
118	X	118	ARG	1	0.836	0.896	40.152	0.001	0.001	0.000	0.000	0.000	0.000
119	X	119	SER	0	-0.062	-0.037	38.079	0.002	0.002	0.000	0.000	0.000	0.000
120	X	120	TYR	0	-0.038	-0.007	32.758	0.004	0.004	0.000	0.000	0.000	0.000
121	X	121	ASP	-1	-0.863	-0.913	39.270	0.025	0.025	0.000	0.000	0.000	0.000
122	X	122	GLY	0	0.033	0.010	41.758	0.001	0.001	0.000	0.000	0.000	0.000
123	X	123	ASN	0	-0.043	-0.032	38.685	-0.001	-0.001	0.000	0.000	0.000	0.000
124	X	124	ILE	0	0.061	0.014	35.377	0.003	0.003	0.000	0.000	0.000	0.000
125	X	125	LEU	0	-0.035	-0.019	33.999	0.002	0.002	0.000	0.000	0.000	0.000
126	X	126	GLU	-1	-0.919	-0.951	33.370	0.047	0.047	0.000	0.000	0.000	0.000
127	X	127	GLY	0	0.041	0.014	32.590	0.004	0.004	0.000	0.000	0.000	0.000
128	X	128	PHE	0	0.000	-0.016	28.563	0.002	0.002	0.000	0.000	0.000	0.000
129	X	129	LYS	1	0.791	0.886	28.571	-0.073	-0.073	0.000	0.000	0.000	0.000
130	X	130	LYS	1	0.896	0.961	29.067	-0.017	-0.017	0.000	0.000	0.000	0.000
131	X	131	TYR	0	-0.013	-0.052	25.128	0.006	0.006	0.000	0.000	0.000	0.000
132	X	132	GLN	0	0.011	0.014	24.414	0.020	0.020	0.000	0.000	0.000	0.000
133	X	133	GLU	-1	-0.856	-0.915	24.436	0.106	0.106	0.000	0.000	0.000	0.000
134	X	134	THR	0	-0.074	-0.039	23.123	0.007	0.007	0.000	0.000	0.000	0.000
135	X	135	GLY	0	0.017	0.016	20.580	0.012	0.012	0.000	0.000	0.000	0.000
136	X	136	LYS	1	0.899	0.976	19.122	-0.010	-0.010	0.000	0.000	0.000	0.000
137	X	137	LEU	0	-0.027	-0.016	19.980	-0.016	-0.016	0.000	0.000	0.000	0.000
138	X	138	GLU	-1	-0.811	-0.867	20.395	0.205	0.205	0.000	0.000	0.000	0.000
139	X	139	ILE	0	-0.020	-0.011	22.390	-0.017	-0.017	0.000	0.000	0.000	0.000
140	X	140	VAL	0	0.007	0.040	23.459	0.009	0.009	0.000	0.000	0.000	0.000
141	X	141	THR	0	0.013	-0.015	26.259	-0.018	-0.018	0.000	0.000	0.000	0.000
142	X	142	CYS	0	-0.098	-0.055	28.967	-0.004	-0.004	0.000	0.000	0.000	0.000
143	X	143	ASN	0	0.030	-0.003	31.521	0.002	0.002	0.000	0.000	0.000	0.000
144	X	144	ALA	0	-0.025	-0.019	34.493	-0.005	-0.005	0.000	0.000	0.000	0.000
145	X	145	THR	0	-0.023	-0.046	37.664	-0.004	-0.004	0.000	0.000	0.000	0.000
146	X	146	HIS	1	0.789	0.897	32.670	-0.029	-0.029	0.000	0.000	0.000	0.000
147	X	147	ALA	0	0.012	0.012	36.306	-0.005	-0.005	0.000	0.000	0.000	0.000
148	X	148	PHE	0	0.034	0.016	33.350	0.005	0.005	0.000	0.000	0.000	0.000
149	X	149	LEU	0	0.020	0.002	33.307	-0.002	-0.002	0.000	0.000	0.000	0.000
150	X	150	PRO	0	0.064	0.043	33.833	0.000	0.000	0.000	0.000	0.000	0.000
151	X	151	LEU	0	-0.042	-0.006	36.640	-0.003	-0.003	0.000	0.000	0.000	0.000
152	X	152	TYR	0	0.006	-0.020	39.628	-0.003	-0.003	0.000	0.000	0.000	0.000
153	X	153	GLN	0	0.010	0.007	36.982	0.004	0.004	0.000	0.000	0.000	0.000
154	X	154	MET	0	-0.042	-0.010	39.582	0.002	0.002	0.000	0.000	0.000	0.000
155	X	155	TYR	0	-0.040	-0.032	42.417	-0.001	-0.001	0.000	0.000	0.000	0.000
156	X	156	PRO	0	0.077	0.030	40.394	0.001	0.001	0.000	0.000	0.000	0.000
157	X	157	GLU	-1	-0.774	-0.896	40.696	0.052	0.052	0.000	0.000	0.000	0.000
158	X	158	VAL	0	-0.038	-0.024	41.983	0.001	0.001	0.000	0.000	0.000	0.000
159	X	159	VAL	0	-0.009	0.010	36.532	0.001	0.001	0.000	0.000	0.000	0.000
160	X	160	ASN	0	0.069	0.039	37.176	0.006	0.006	0.000	0.000	0.000	0.000
161	X	161	ALA	0	0.000	0.017	37.985	0.004	0.004	0.000	0.000	0.000	0.000
162	X	162	GLN	0	-0.008	-0.013	37.409	0.001	0.001	0.000	0.000	0.000	0.000
163	X	163	ILE	0	0.038	0.024	32.772	0.000	0.000	0.000	0.000	0.000	0.000
164	X	164	THR	0	-0.020	-0.035	35.073	0.001	0.001	0.000	0.000	0.000	0.000
165	X	165	VAL	0	-0.045	-0.015	37.116	0.001	0.001	0.000	0.000	0.000	0.000
166	X	166	GLY	0	0.055	0.020	35.055	-0.002	-0.002	0.000	0.000	0.000	0.000
167	X	167	VAL	0	-0.032	-0.002	31.713	0.000	0.000	0.000	0.000	0.000	0.000
168	X	168	LYS	1	0.881	0.922	34.061	-0.090	-0.090	0.000	0.000	0.000	0.000
169	X	169	ASN	0	-0.100	-0.078	36.921	-0.002	-0.002	0.000	0.000	0.000	0.000
170	X	170	TYR	0	0.027	-0.015	27.304	-0.004	-0.004	0.000	0.000	0.000	0.000
171	X	171	GLU	-1	-0.795	-0.877	33.845	0.097	0.097	0.000	0.000	0.000	0.000
172	X	172	LYS	1	0.740	0.862	34.951	-0.050	-0.050	0.000	0.000	0.000	0.000
173	X	173	HIS	1	0.820	0.900	35.422	-0.053	-0.053	0.000	0.000	0.000	0.000
174	X	174	MET	0	-0.016	-0.005	31.163	-0.002	-0.002	0.000	0.000	0.000	0.000
175	X	175	LYS	1	0.807	0.908	32.909	-0.063	-0.063	0.000	0.000	0.000	0.000
176	X	176	LYS	1	0.946	0.977	24.602	-0.153	-0.153	0.000	0.000	0.000	0.000
177	X	177	HIS	0	-0.005	-0.009	29.427	-0.015	-0.015	0.000	0.000	0.000	0.000
178	X	178	PRO	0	-0.015	0.003	27.995	0.006	0.006	0.000	0.000	0.000	0.000
179	X	179	ARG	0	0.061	0.082	20.065	-0.022	-0.022	0.000	0.000	0.000	0.000
180	X	180	GLY	0	0.075	0.041	23.664	0.010	0.010	0.000	0.000	0.000	0.000
181	X	181	ILE	0	-0.079	-0.046	24.552	-0.019	-0.019	0.000	0.000	0.000	0.000
182	X	182	TRP	0	0.016	0.003	23.299	0.006	0.006	0.000	0.000	0.000	0.000
183	X	183	LEU	0	0.068	0.038	27.334	-0.007	-0.007	0.000	0.000	0.000	0.000
184	X	184	ALA	0	-0.010	-0.010	29.668	-0.007	-0.007	0.000	0.000	0.000	0.000
185	X	185	GLH	0	-0.014	-0.017	31.104	0.000	0.000	0.000	0.000	0.000	0.000
186	X	186	CYS	0	0.021	0.013	26.053	-0.007	-0.007	0.000	0.000	0.000	0.000
187	X	187	GLY	0	-0.024	-0.020	28.726	0.001	0.001	0.000	0.000	0.000	0.000
188	X	188	TYR	0	-0.065	-0.048	28.377	0.007	0.007	0.000	0.000	0.000	0.000
189	X	189	TYR	0	0.028	0.003	30.500	-0.008	-0.008	0.000	0.000	0.000	0.000
190	X	190	GLN	0	0.023	0.004	28.394	0.005	0.005	0.000	0.000	0.000	0.000
191	X	191	GLY	0	0.019	0.015	31.120	-0.005	-0.005	0.000	0.000	0.000	0.000
192	X	192	LEU	0	-0.095	-0.043	31.169	0.004	0.004	0.000	0.000	0.000	0.000
193	X	193	ASP	-1	-0.742	-0.870	27.666	0.129	0.129	0.000	0.000	0.000	0.000
194	X	194	LEU	0	0.036	0.029	29.458	0.009	0.009	0.000	0.000	0.000	0.000
195	X	195	TYR	0	0.012	0.015	32.179	0.003	0.003	0.000	0.000	0.000	0.000
196	X	196	LEU	0	0.020	0.016	27.401	-0.003	-0.003	0.000	0.000	0.000	0.000
197	X	197	ALA	0	0.074	0.044	29.232	0.006	0.006	0.000	0.000	0.000	0.000
198	X	198	GLN	0	-0.052	-0.036	30.197	-0.003	-0.003	0.000	0.000	0.000	0.000
199	X	199	ASN	0	-0.094	-0.037	32.553	-0.008	-0.008	0.000	0.000	0.000	0.000
200	X	200	ASN	0	-0.029	-0.021	29.935	0.004	0.004	0.000	0.000	0.000	0.000
201	X	201	VAL	0	-0.062	-0.028	26.219	0.005	0.005	0.000	0.000	0.000	0.000
202	X	202	GLH	0	-0.035	-0.083	22.528	0.011	0.011	0.000	0.000	0.000	0.000
203	X	203	TYR	0	-0.044	-0.045	20.565	0.019	0.019	0.000	0.000	0.000	0.000
204	X	204	PHE	0	0.002	0.005	22.557	-0.025	-0.025	0.000	0.000	0.000	0.000
205	X	205	PHE	0	-0.010	-0.001	18.954	0.019	0.019	0.000	0.000	0.000	0.000
206	X	206	VAL	0	-0.021	-0.005	22.089	-0.012	-0.012	0.000	0.000	0.000	0.000
207	X	207	ASP	-1	-0.755	-0.893	22.669	-0.001	-0.001	0.000	0.000	0.000	0.000
208	X	208	SER	0	-0.008	-0.012	20.816	0.010	0.010	0.000	0.000	0.000	0.000
209	X	209	HIS	0	0.005	-0.004	22.076	0.008	0.008	0.000	0.000	0.000	0.000
210	X	210	ALA	0	-0.015	0.003	23.378	0.002	0.002	0.000	0.000	0.000	0.000
211	X	211	PHE	0	-0.001	-0.010	16.509	0.003	0.003	0.000	0.000	0.000	0.000
212	X	212	TRP	0	-0.027	-0.029	18.896	-0.002	-0.002	0.000	0.000	0.000	0.000
213	X	213	PHE	0	0.006	-0.009	22.314	-0.011	-0.011	0.000	0.000	0.000	0.000
214	X	214	ALA	0	-0.010	0.021	22.647	0.001	0.001	0.000	0.000	0.000	0.000
215	X	215	ASP	-1	-0.951	-0.969	24.790	0.051	0.051	0.000	0.000	0.000	0.000
216	X	216	GLU	-1	-0.988	-0.994	20.216	0.080	0.080	0.000	0.000	0.000	0.000
217	X	217	GLN	0	-0.093	-0.043	19.042	0.006	0.006	0.000	0.000	0.000	0.000
218	X	218	PRO	0	0.013	-0.003	16.466	0.005	0.005	0.000	0.000	0.000	0.000
219	X	219	ARG	1	0.864	0.910	12.000	-0.358	-0.358	0.000	0.000	0.000	0.000
220	X	220	TYR	0	-0.101	-0.079	7.649	-0.081	-0.081	0.000	0.000	0.000	0.000
221	X	221	GLY	0	0.051	0.024	11.700	0.009	0.009	0.000	0.000	0.000	0.000
222	X	222	VAL	0	-0.059	-0.038	14.798	0.046	0.046	0.000	0.000	0.000	0.000
223	X	223	TYR	0	-0.054	-0.041	10.645	-0.012	-0.012	0.000	0.000	0.000	0.000
224	X	224	ARG	1	0.921	0.961	7.352	-1.360	-1.360	0.000	0.000	0.000	0.000
225	X	225	PRO	0	-0.028	0.004	12.264	-0.090	-0.090	0.000	0.000	0.000	0.000
226	X	226	ILE	0	0.001	0.017	15.070	0.042	0.042	0.000	0.000	0.000	0.000
227	X	227	MET	0	-0.014	0.000	17.730	-0.004	-0.004	0.000	0.000	0.000	0.000
228	X	228	THR	0	0.036	-0.021	20.367	-0.011	-0.011	0.000	0.000	0.000	0.000
229	X	229	PRO	0	0.011	-0.002	23.950	0.014	0.014	0.000	0.000	0.000	0.000
230	X	230	SER	0	-0.068	-0.032	25.930	0.011	0.011	0.000	0.000	0.000	0.000
231	X	231	GLY	0	0.005	-0.004	23.818	-0.004	-0.004	0.000	0.000	0.000	0.000
232	X	232	VAL	0	-0.063	-0.014	23.517	0.016	0.016	0.000	0.000	0.000	0.000
233	X	233	PHE	0	0.043	0.020	16.561	-0.003	-0.003	0.000	0.000	0.000	0.000
234	X	234	ALA	0	-0.010	0.010	20.093	-0.031	-0.031	0.000	0.000	0.000	0.000
235	X	235	PHE	0	0.000	-0.010	14.550	0.032	0.032	0.000	0.000	0.000	0.000
236	X	236	ALA	0	0.019	0.013	17.724	-0.034	-0.034	0.000	0.000	0.000	0.000
237	X	237	ARG	1	0.835	0.906	17.800	0.029	0.029	0.000	0.000	0.000	0.000
238	X	238	ASP	-1	-0.677	-0.800	16.176	-0.157	-0.157	0.000	0.000	0.000	0.000
239	X	239	PRO	0	-0.022	0.002	18.105	-0.016	-0.016	0.000	0.000	0.000	0.000
240	X	240	GLU	-1	-0.832	-0.889	15.780	-0.331	-0.331	0.000	0.000	0.000	0.000
241	X	241	SER	0	-0.088	-0.062	17.322	-0.041	-0.041	0.000	0.000	0.000	0.000
242	X	242	SER	0	-0.016	-0.016	20.035	0.018	0.018	0.000	0.000	0.000	0.000
243	X	243	GLU	-1	-0.750	-0.880	23.717	-0.066	-0.066	0.000	0.000	0.000	0.000
244	X	244	GLN	0	-0.029	-0.020	26.590	-0.002	-0.002	0.000	0.000	0.000	0.000
245	X	245	VAL	0	0.014	0.021	22.044	-0.003	-0.003	0.000	0.000	0.000	0.000
246	X	246	TRP	0	0.015	-0.006	21.815	-0.008	-0.008	0.000	0.000	0.000	0.000
247	X	247	SER	0	-0.004	0.010	27.902	0.012	0.012	0.000	0.000	0.000	0.000
248	X	248	ALA	0	0.056	0.027	30.948	-0.008	-0.008	0.000	0.000	0.000	0.000
249	X	249	ALA	0	-0.052	-0.035	33.869	-0.003	-0.003	0.000	0.000	0.000	0.000
250	X	250	VAL	0	-0.070	-0.056	29.785	-0.001	-0.001	0.000	0.000	0.000	0.000
251	X	251	GLY	0	0.054	0.047	28.267	-0.011	-0.011	0.000	0.000	0.000	0.000
252	X	252	TYR	0	-0.054	-0.057	22.283	0.005	0.005	0.000	0.000	0.000	0.000
253	X	253	PRO	0	0.025	0.013	28.383	0.003	0.003	0.000	0.000	0.000	0.000
254	X	254	GLY	0	0.006	0.000	31.430	0.008	0.008	0.000	0.000	0.000	0.000
255	X	255	ASP	-1	-0.835	-0.883	31.697	-0.136	-0.136	0.000	0.000	0.000	0.000
256	X	256	PRO	0	0.000	-0.001	33.734	0.008	0.008	0.000	0.000	0.000	0.000
257	X	257	ARG	1	0.714	0.803	30.895	0.159	0.159	0.000	0.000	0.000	0.000
258	X	258	TYR	0	-0.031	-0.032	28.985	0.004	0.004	0.000	0.000	0.000	0.000
259	X	259	ARG	1	0.816	0.904	35.862	0.056	0.056	0.000	0.000	0.000	0.000
260	X	260	GLU	-1	-0.862	-0.932	38.034	-0.063	-0.063	0.000	0.000	0.000	0.000
261	X	261	PHE	0	0.009	0.010	38.624	0.004	0.004	0.000	0.000	0.000	0.000
262	X	262	TYR	0	-0.055	-0.047	40.589	0.007	0.007	0.000	0.000	0.000	0.000
263	X	263	ARG	1	0.861	0.941	44.336	0.048	0.048	0.000	0.000	0.000	0.000
264	X	264	ASP	-1	-0.694	-0.824	45.408	-0.034	-0.034	0.000	0.000	0.000	0.000
265	X	265	ILE	0	0.047	0.038	47.651	0.001	0.001	0.000	0.000	0.000	0.000
266	X	266	GLY	0	0.024	0.025	50.149	0.002	0.002	0.000	0.000	0.000	0.000
267	X	267	PHE	0	-0.073	-0.046	48.754	0.002	0.002	0.000	0.000	0.000	0.000
268	X	268	ASP	-1	-0.893	-0.930	51.095	-0.039	-0.039	0.000	0.000	0.000	0.000
269	X	269	ARG	1	0.750	0.860	53.389	0.033	0.033	0.000	0.000	0.000	0.000
270	X	270	GLU	-1	-0.800	-0.891	55.759	-0.025	-0.025	0.000	0.000	0.000	0.000
271	X	271	MET	0	0.017	-0.008	58.693	0.001	0.001	0.000	0.000	0.000	0.000
272	X	272	GLU	-1	-0.959	-0.979	60.384	-0.016	-0.016	0.000	0.000	0.000	0.000
273	X	273	TYR	0	-0.020	-0.048	54.562	0.001	0.001	0.000	0.000	0.000	0.000
274	X	274	ILE	0	-0.015	-0.007	52.931	0.001	0.001	0.000	0.000	0.000	0.000
275	X	275	LYS	1	0.977	0.992	56.208	0.015	0.015	0.000	0.000	0.000	0.000
276	X	276	ASP	-1	-0.866	-0.923	57.571	-0.012	-0.012	0.000	0.000	0.000	0.000
277	X	277	TYR	0	-0.028	-0.028	52.264	0.000	0.000	0.000	0.000	0.000	0.000
278	X	278	ILE	0	-0.097	-0.038	52.106	-0.001	-0.001	0.000	0.000	0.000	0.000
279	X	279	ASP	-1	-0.837	-0.922	53.919	-0.009	-0.009	0.000	0.000	0.000	0.000
280	X	280	PRO	0	0.042	0.031	55.059	-0.001	-0.001	0.000	0.000	0.000	0.000
281	X	281	SER	0	-0.059	-0.029	57.749	0.000	0.000	0.000	0.000	0.000	0.000
282	X	282	GLY	0	-0.063	-0.036	58.590	0.000	0.000	0.000	0.000	0.000	0.000
283	X	283	VAL	0	-0.040	-0.019	54.823	-0.002	-0.002	0.000	0.000	0.000	0.000
284	X	284	ARG	1	0.847	0.912	53.678	0.026	0.026	0.000	0.000	0.000	0.000
285	X	285	ILE	0	-0.007	0.002	49.553	0.000	0.000	0.000	0.000	0.000	0.000
286	X	286	ASN	0	-0.010	-0.015	43.937	-0.002	-0.002	0.000	0.000	0.000	0.000
287	X	287	THR	0	-0.014	-0.044	47.468	0.002	0.002	0.000	0.000	0.000	0.000
288	X	288	GLY	0	0.007	0.006	43.433	0.002	0.002	0.000	0.000	0.000	0.000
289	X	289	ILE	0	-0.036	0.001	43.164	-0.003	-0.003	0.000	0.000	0.000	0.000
290	X	290	LYS	1	0.830	0.905	41.592	0.041	0.041	0.000	0.000	0.000	0.000
291	X	291	TYR	0	-0.003	-0.040	43.555	-0.003	-0.003	0.000	0.000	0.000	0.000
292	X	292	HIS	0	0.016	0.022	44.235	-0.002	-0.002	0.000	0.000	0.000	0.000
293	X	293	ARG	1	0.877	0.936	39.489	0.085	0.085	0.000	0.000	0.000	0.000
294	X	294	ILE	0	0.019	0.017	36.206	0.004	0.004	0.000	0.000	0.000	0.000
295	X	295	THR	0	-0.067	-0.021	39.994	0.003	0.003	0.000	0.000	0.000	0.000
296	X	296	SER	0	-0.013	-0.025	40.418	-0.003	-0.003	0.000	0.000	0.000	0.000
297	X	297	LYS	1	0.923	0.961	34.988	0.104	0.104	0.000	0.000	0.000	0.000
298	X	298	SER	0	0.002	0.020	41.298	0.003	0.003	0.000	0.000	0.000	0.000
299	X	299	LEU	0	0.041	0.006	44.550	0.000	0.000	0.000	0.000	0.000	0.000
300	X	300	ASP	-1	-0.832	-0.864	46.790	-0.047	-0.047	0.000	0.000	0.000	0.000
301	X	301	ALA	0	0.020	-0.008	47.012	-0.002	-0.002	0.000	0.000	0.000	0.000
302	X	302	SER	0	-0.067	-0.064	48.020	0.000	0.000	0.000	0.000	0.000	0.000
303	X	303	GLN	0	-0.071	-0.051	48.540	-0.002	-0.002	0.000	0.000	0.000	0.000
304	X	304	LYS	1	0.791	0.901	42.249	0.064	0.064	0.000	0.000	0.000	0.000
305	X	305	GLU	-1	-0.814	-0.896	44.285	-0.074	-0.074	0.000	0.000	0.000	0.000
306	X	306	TYR	0	-0.036	-0.044	44.599	0.001	0.001	0.000	0.000	0.000	0.000
307	X	307	TYR	0	-0.068	-0.066	35.912	-0.002	-0.002	0.000	0.000	0.000	0.000
308	X	308	ASP	-1	-0.821	-0.932	40.240	-0.076	-0.076	0.000	0.000	0.000	0.000
309	X	309	ILE	0	0.010	-0.005	36.042	-0.005	-0.005	0.000	0.000	0.000	0.000
310	X	310	ASP	-1	-0.832	-0.896	35.631	-0.088	-0.088	0.000	0.000	0.000	0.000
311	X	311	LEU	0	0.047	0.019	34.524	-0.007	-0.007	0.000	0.000	0.000	0.000
312	X	312	ALA	0	-0.025	0.003	33.962	-0.009	-0.009	0.000	0.000	0.000	0.000
313	X	313	MET	0	-0.003	-0.012	31.178	-0.010	-0.010	0.000	0.000	0.000	0.000
314	X	314	GLU	-1	-0.921	-0.954	29.860	-0.143	-0.143	0.000	0.000	0.000	0.000
315	X	315	ALA	0	-0.005	-0.004	29.414	-0.016	-0.016	0.000	0.000	0.000	0.000
316	X	316	VAL	0	0.007	0.000	27.216	-0.013	-0.013	0.000	0.000	0.000	0.000
317	X	317	GLU	-1	-0.773	-0.823	24.452	-0.241	-0.241	0.000	0.000	0.000	0.000
318	X	318	GLU	-1	-0.827	-0.883	24.376	-0.209	-0.209	0.000	0.000	0.000	0.000
319	X	319	HIS	0	0.027	0.035	24.161	-0.020	-0.020	0.000	0.000	0.000	0.000
320	X	320	ALA	0	0.017	0.014	21.771	-0.020	-0.020	0.000	0.000	0.000	0.000
321	X	321	ARG	1	0.842	0.897	19.869	0.257	0.257	0.000	0.000	0.000	0.000
322	X	322	ASP	-1	-0.802	-0.853	19.399	-0.349	-0.349	0.000	0.000	0.000	0.000
323	X	323	PHE	0	0.001	-0.005	18.474	-0.040	-0.040	0.000	0.000	0.000	0.000
324	X	324	LEU	0	0.034	0.017	14.181	-0.020	-0.020	0.000	0.000	0.000	0.000
325	X	325	HIS	0	-0.055	-0.029	14.584	-0.030	-0.030	0.000	0.000	0.000	0.000
326	X	326	LYS	1	0.819	0.886	14.837	0.247	0.247	0.000	0.000	0.000	0.000
327	X	327	LYS	1	0.846	0.918	12.920	0.283	0.283	0.000	0.000	0.000	0.000
328	X	328	GLU	-1	-0.806	-0.868	10.184	-1.000	-1.000	0.000	0.000	0.000	0.000
329	X	329	SER	0	-0.050	-0.028	9.920	-0.216	-0.216	0.000	0.000	0.000	0.000
330	X	330	GLN	0	-0.048	-0.031	11.053	-0.097	-0.097	0.000	0.000	0.000	0.000
331	X	331	ALA	0	0.049	0.013	6.907	0.044	0.044	0.000	0.000	0.000	0.000
332	X	332	ARG	1	0.858	0.923	6.269	1.544	1.544	0.000	0.000	0.000	0.000
333	X	333	ARG	1	0.850	0.913	6.449	0.292	0.292	0.000	0.000	0.000	0.000
334	X	334	LEU	0	-0.023	-0.016	7.705	0.006	0.006	0.000	0.000	0.000	0.000
335	X	335	MET	0	0.005	-0.001	2.196	-2.119	-2.375	5.525	-1.329	-3.940	-0.007
336	X	336	ASP	-1	-0.981	-0.974	3.561	-3.351	-2.783	0.031	-0.184	-0.415	-0.001
337	X	337	ILE	0	-0.024	-0.009	5.393	0.207	0.251	-0.001	-0.001	-0.041	0.000
338	X	338	MET	0	-0.104	-0.035	5.341	0.348	0.348	0.000	0.000	0.000	0.000
339	X	339	GLY	0	0.023	0.018	2.679	0.240	0.487	0.297	-0.123	-0.420	-0.001
340	X	340	VAL	0	-0.048	-0.029	2.959	0.012	1.035	0.634	-0.281	-1.377	-0.005
341	X	341	GLU	-1	-0.759	-0.882	2.148	-0.661	1.495	2.840	-1.544	-3.452	-0.012
342	X	342	PRO	0	-0.013	0.013	4.343	-1.365	-1.348	0.026	0.168	-0.211	0.000
343	X	343	VAL	0	-0.043	-0.035	7.738	-0.031	-0.031	0.000	0.000	0.000	0.000
344	X	344	ILE	0	-0.011	0.001	10.420	-0.061	-0.061	0.000	0.000	0.000	0.000
345	X	345	VAL	0	0.027	0.013	13.058	-0.014	-0.014	0.000	0.000	0.000	0.000
346	X	346	ALA	0	0.017	0.004	16.297	-0.028	-0.028	0.000	0.000	0.000	0.000
347	X	347	PRO	0	-0.015	0.009	18.981	0.001	0.001	0.000	0.000	0.000	0.000
348	X	348	PHE	0	0.001	-0.006	20.956	-0.015	-0.015	0.000	0.000	0.000	0.000
349	X	349	ASP	-1	-0.873	-0.947	25.380	0.001	0.001	0.000	0.000	0.000	0.000
350	X	350	ALA	0	0.015	-0.002	28.171	-0.009	-0.009	0.000	0.000	0.000	0.000
351	X	351	GLU	-1	-0.784	-0.884	29.155	-0.015	-0.015	0.000	0.000	0.000	0.000
352	X	352	LEU	0	-0.073	-0.034	28.454	-0.005	-0.005	0.000	0.000	0.000	0.000
353	X	353	PHE	0	-0.047	-0.026	24.792	-0.010	-0.010	0.000	0.000	0.000	0.000
354	X	354	GLY	0	0.023	0.022	29.644	0.008	0.008	0.000	0.000	0.000	0.000
355	X	355	HIS	0	0.003	0.004	32.701	0.000	0.000	0.000	0.000	0.000	0.000
356	X	356	TRP	0	-0.078	-0.048	33.513	-0.001	-0.001	0.000	0.000	0.000	0.000
357	X	357	TRP	0	-0.010	0.009	26.512	-0.003	-0.003	0.000	0.000	0.000	0.000
358	X	358	PHE	0	-0.020	0.001	32.514	0.000	0.000	0.000	0.000	0.000	0.000
359	X	359	GLU	-1	-0.686	-0.836	31.241	-0.084	-0.084	0.000	0.000	0.000	0.000
360	X	360	GLY	0	0.015	0.011	28.550	-0.009	-0.009	0.000	0.000	0.000	0.000
361	X	361	VAL	0	0.044	0.007	27.111	-0.007	-0.007	0.000	0.000	0.000	0.000
362	X	362	PHE	0	0.017	0.014	26.470	-0.005	-0.005	0.000	0.000	0.000	0.000
363	X	363	PHE	0	0.027	0.011	21.920	-0.016	-0.016	0.000	0.000	0.000	0.000
364	X	364	LEU	0	-0.019	-0.014	21.405	-0.020	-0.020	0.000	0.000	0.000	0.000
365	X	365	LYS	1	0.814	0.907	21.691	0.093	0.093	0.000	0.000	0.000	0.000
366	X	366	ARG	1	0.798	0.847	21.798	0.193	0.193	0.000	0.000	0.000	0.000
367	X	367	PHE	0	-0.001	-0.007	15.893	-0.037	-0.037	0.000	0.000	0.000	0.000
368	X	368	PHE	0	0.032	0.002	17.387	-0.036	-0.036	0.000	0.000	0.000	0.000
369	X	369	GLU	-1	-0.766	-0.868	16.704	-0.184	-0.184	0.000	0.000	0.000	0.000
370	X	370	LEU	0	-0.035	-0.017	17.178	-0.034	-0.034	0.000	0.000	0.000	0.000
371	X	371	VAL	0	-0.033	-0.021	11.962	-0.098	-0.098	0.000	0.000	0.000	0.000
372	X	372	ASN	0	-0.059	-0.039	12.280	-0.095	-0.095	0.000	0.000	0.000	0.000
373	X	373	GLU	-1	-0.919	-0.952	12.867	-0.400	-0.400	0.000	0.000	0.000	0.000
374	X	374	SER	0	-0.059	-0.046	10.781	-0.215	-0.215	0.000	0.000	0.000	0.000
375	X	375	LYS	1	0.873	0.934	7.434	0.767	0.767	0.000	0.000	0.000	0.000
376	X	376	ASP	-1	-0.784	-0.880	5.884	-3.447	-3.447	0.000	0.000	0.000	0.000
377	X	377	LEU	0	-0.117	-0.060	6.950	-0.142	-0.142	0.000	0.000	0.000	0.000
378	X	378	LYS	1	0.886	0.940	4.738	-0.676	-0.610	-0.001	-0.003	-0.061	0.000
379	X	379	LEU	0	0.030	0.035	9.334	0.077	0.077	0.000	0.000	0.000	0.000
380	X	380	VAL	0	-0.040	-0.018	9.996	0.073	0.073	0.000	0.000	0.000	0.000
381	X	381	THR	0	-0.014	-0.022	13.064	-0.039	-0.039	0.000	0.000	0.000	0.000
382	X	382	ALA	0	0.009	-0.031	15.000	0.057	0.057	0.000	0.000	0.000	0.000
383	X	383	SER	0	-0.023	-0.016	16.602	0.048	0.048	0.000	0.000	0.000	0.000
384	X	384	GLU	-1	-0.710	-0.826	13.415	0.302	0.302	0.000	0.000	0.000	0.000
385	X	385	VAL	0	-0.058	-0.019	11.452	0.104	0.104	0.000	0.000	0.000	0.000
386	X	386	ILE	0	-0.031	-0.020	13.066	0.091	0.091	0.000	0.000	0.000	0.000
387	X	387	ASP	-1	-0.842	-0.901	15.931	0.402	0.402	0.000	0.000	0.000	0.000
388	X	388	THR	0	-0.106	-0.054	9.701	0.053	0.053	0.000	0.000	0.000	0.000
389	X	389	LEU	0	-0.091	-0.054	9.324	0.206	0.206	0.000	0.000	0.000	0.000
390	X	390	GLU	-1	-0.914	-0.938	11.087	1.174	1.174	0.000	0.000	0.000	0.000
391	X	391	GLU	-1	-0.811	-0.859	9.671	0.537	0.537	0.000	0.000	0.000	0.000
392	X	392	VAL	0	0.009	-0.003	11.901	0.105	0.105	0.000	0.000	0.000	0.000
393	X	393	GLN	0	0.032	0.030	14.453	-0.031	-0.031	0.000	0.000	0.000	0.000
394	X	394	ILE	0	0.006	-0.004	16.340	0.002	0.002	0.000	0.000	0.000	0.000
395	X	395	ALA	0	0.007	0.000	20.025	-0.022	-0.022	0.000	0.000	0.000	0.000
396	X	396	THR	0	0.031	0.002	21.779	0.011	0.011	0.000	0.000	0.000	0.000
397	X	397	PRO	0	-0.018	0.002	23.661	-0.011	-0.011	0.000	0.000	0.000	0.000
398	X	398	ALA	0	0.029	0.028	24.904	-0.004	-0.004	0.000	0.000	0.000	0.000
399	X	399	ASP	-1	-0.822	-0.931	27.529	0.054	0.054	0.000	0.000	0.000	0.000
400	X	400	SER	0	-0.052	-0.031	27.464	-0.006	-0.006	0.000	0.000	0.000	0.000
401	X	401	SER	0	-0.066	-0.037	29.410	0.003	0.003	0.000	0.000	0.000	0.000
402	X	402	TRP	0	-0.034	-0.032	25.987	0.000	0.000	0.000	0.000	0.000	0.000
403	X	403	GLY	0	-0.014	0.001	28.826	-0.002	-0.002	0.000	0.000	0.000	0.000
404	X	404	ALA	0	-0.012	-0.003	32.285	-0.005	-0.005	0.000	0.000	0.000	0.000
405	X	415	THR	0	0.010	-0.014	51.161	-0.001	-0.001	0.000	0.000	0.000	0.000
406	X	416	ASN	0	-0.058	-0.024	49.557	0.000	0.000	0.000	0.000	0.000	0.000
407	X	417	ASP	-1	-0.804	-0.900	49.837	0.005	0.005	0.000	0.000	0.000	0.000
408	X	418	TRP	0	0.026	0.011	51.856	0.002	0.002	0.000	0.000	0.000	0.000
409	X	419	ILE	0	-0.009	-0.025	48.511	0.001	0.001	0.000	0.000	0.000	0.000
410	X	420	TYR	0	0.069	0.041	44.509	0.001	0.001	0.000	0.000	0.000	0.000
411	X	421	ARG	1	0.979	1.005	49.939	-0.008	-0.008	0.000	0.000	0.000	0.000
412	X	422	HIS	0	-0.019	-0.019	52.941	0.001	0.001	0.000	0.000	0.000	0.000
413	X	423	LEU	0	0.004	-0.005	46.155	0.001	0.001	0.000	0.000	0.000	0.000
414	X	424	HIS	0	0.001	0.030	49.516	0.002	0.002	0.000	0.000	0.000	0.000
415	X	425	GLU	-1	-0.843	-0.911	50.431	0.022	0.022	0.000	0.000	0.000	0.000
416	X	426	MET	0	-0.089	-0.036	49.873	0.000	0.000	0.000	0.000	0.000	0.000
417	X	427	ILE	0	-0.019	0.002	45.660	0.002	0.002	0.000	0.000	0.000	0.000
418	X	428	GLU	-1	-0.805	-0.908	49.222	0.030	0.030	0.000	0.000	0.000	0.000
419	X	429	ARG	1	0.815	0.895	51.712	-0.020	-0.020	0.000	0.000	0.000	0.000
420	X	430	MET	0	-0.036	-0.017	48.852	0.000	0.000	0.000	0.000	0.000	0.000
421	X	431	ILE	0	-0.033	-0.001	47.127	0.002	0.002	0.000	0.000	0.000	0.000
422	X	432	ASP	-1	-0.850	-0.918	50.653	0.033	0.033	0.000	0.000	0.000	0.000
423	X	433	LEU	0	-0.037	-0.030	54.317	0.001	0.001	0.000	0.000	0.000	0.000
424	X	434	SER	0	-0.053	-0.029	50.291	0.001	0.001	0.000	0.000	0.000	0.000
425	X	435	LYS	1	0.933	0.975	48.344	-0.045	-0.045	0.000	0.000	0.000	0.000
426	X	436	LYS	1	0.909	0.972	53.336	-0.029	-0.029	0.000	0.000	0.000	0.000
427	X	437	TYR	0	-0.038	-0.031	55.721	-0.001	-0.001	0.000	0.000	0.000	0.000
428	X	438	TYR	0	0.021	0.021	48.697	0.001	0.001	0.000	0.000	0.000	0.000
429	X	439	ASN	0	0.007	-0.014	53.761	0.003	0.003	0.000	0.000	0.000	0.000
430	X	440	SER	0	-0.020	0.010	56.286	-0.001	-0.001	0.000	0.000	0.000	0.000
431	X	441	SER	0	0.046	0.012	56.760	0.002	0.002	0.000	0.000	0.000	0.000
432	X	442	ASP	-1	-0.873	-0.925	58.747	0.028	0.028	0.000	0.000	0.000	0.000
433	X	443	PRO	0	0.046	0.005	57.328	0.000	0.000	0.000	0.000	0.000	0.000
434	X	444	LEU	0	-0.016	-0.003	57.554	0.000	0.000	0.000	0.000	0.000	0.000
435	X	445	VAL	0	0.017	-0.006	57.543	0.000	0.000	0.000	0.000	0.000	0.000
436	X	446	GLU	-1	-0.845	-0.892	51.970	0.043	0.043	0.000	0.000	0.000	0.000
437	X	447	ARG	1	0.764	0.835	53.657	-0.025	-0.025	0.000	0.000	0.000	0.000
438	X	448	VAL	0	-0.002	0.005	54.230	0.000	0.000	0.000	0.000	0.000	0.000
439	X	449	LEU	0	0.015	0.003	52.851	-0.001	-0.001	0.000	0.000	0.000	0.000
440	X	450	ASN	0	0.029	0.003	49.997	0.002	0.002	0.000	0.000	0.000	0.000
441	X	451	GLN	0	-0.020	0.007	49.574	0.002	0.002	0.000	0.000	0.000	0.000
442	X	452	MET	0	-0.027	-0.013	51.052	-0.001	-0.001	0.000	0.000	0.000	0.000
443	X	453	LEU	0	0.039	0.023	45.108	-0.001	-0.001	0.000	0.000	0.000	0.000
444	X	454	ARG	1	0.873	0.934	46.309	-0.034	-0.034	0.000	0.000	0.000	0.000
445	X	455	GLH	0	-0.020	-0.033	46.877	-0.002	-0.002	0.000	0.000	0.000	0.000
446	X	456	LEU	0	0.013	0.000	46.223	-0.002	-0.002	0.000	0.000	0.000	0.000
447	X	457	PHE	0	0.061	0.019	41.567	0.000	0.000	0.000	0.000	0.000	0.000
448	X	458	LEU	0	-0.031	0.000	43.465	-0.001	-0.001	0.000	0.000	0.000	0.000
449	X	459	ALA	0	-0.035	-0.026	45.088	-0.003	-0.003	0.000	0.000	0.000	0.000
450	X	460	GLN	0	0.004	-0.002	42.006	0.000	0.000	0.000	0.000	0.000	0.000
451	X	461	SER	0	-0.088	-0.023	40.445	0.001	0.001	0.000	0.000	0.000	0.000
452	X	462	SER	0	0.070	0.035	36.911	-0.002	-0.002	0.000	0.000	0.000	0.000
453	X	463	ASH	0	0.017	-0.131	38.570	-0.004	-0.004	0.000	0.000	0.000	0.000
454	X	464	TRP	0	0.053	-0.024	40.355	-0.004	-0.004	0.000	0.000	0.000	0.000
455	X	465	ALA	0	-0.055	-0.025	41.705	-0.001	-0.001	0.000	0.000	0.000	0.000
456	X	466	PHE	0	0.018	0.005	36.602	-0.002	-0.002	0.000	0.000	0.000	0.000
457	X	467	ILE	0	-0.096	0.157	38.537	0.001	0.001	0.000	0.000	0.000	0.000
458	X	468	MET	0	0.058	0.029	34.509	0.000	0.000	0.000	0.000	0.000	0.000
459	X	469	THR	0	-0.103	-0.065	37.612	0.000	0.000	0.000	0.000	0.000	0.000
460	X	470	THR	0	0.085	0.049	38.458	-0.001	-0.001	0.000	0.000	0.000	0.000
461	X	471	ARG	1	0.962	0.998	40.992	0.022	0.022	0.000	0.000	0.000	0.000
462	X	472	THR	0	-0.026	-0.020	44.176	0.003	0.003	0.000	0.000	0.000	0.000
463	X	473	DSN	0	0.076	0.034	44.936	0.002	0.002	0.000	0.000	0.000	0.000
464	X	474	DVA	0	0.037	0.009	45.262	0.002	0.002	0.000	0.000	0.000	0.000
465	X	475	GLN	0	-0.048	-0.023	48.275	0.002	0.002	0.000	0.000	0.000	0.000
466	X	476	TYR	0	0.121	0.047	46.190	0.002	0.002	0.000	0.000	0.000	0.000
467	X	477	ALA	0	0.008	0.020	45.956	0.002	0.002	0.000	0.000	0.000	0.000
468	X	478	GLH	0	0.046	-0.006	47.572	0.003	0.003	0.000	0.000	0.000	0.000
469	X	479	ASN	0	-0.024	-0.008	49.950	0.002	0.002	0.000	0.000	0.000	0.000
470	X	480	ARG	1	0.879	0.948	46.439	-0.009	-0.009	0.000	0.000	0.000	0.000
471	X	481	THR	0	-0.022	-0.005	47.320	0.002	0.002	0.000	0.000	0.000	0.000
472	X	482	LYS	1	0.951	0.970	49.298	0.000	0.000	0.000	0.000	0.000	0.000
473	X	483	LEU	0	-0.003	0.023	51.991	0.001	0.001	0.000	0.000	0.000	0.000
474	X	484	HIS	1	0.813	0.902	47.952	-0.015	-0.015	0.000	0.000	0.000	0.000
475	X	485	ILE	0	0.020	0.015	50.716	0.001	0.001	0.000	0.000	0.000	0.000
476	X	486	LYS	1	0.886	0.932	52.995	-0.010	-0.010	0.000	0.000	0.000	0.000
477	X	487	ARG	1	0.862	0.928	52.506	-0.013	-0.013	0.000	0.000	0.000	0.000
478	X	488	PHE	0	0.031	0.013	51.034	0.000	0.000	0.000	0.000	0.000	0.000
479	X	489	LEU	0	-0.009	-0.016	54.524	0.001	0.001	0.000	0.000	0.000	0.000
480	X	490	ASN	0	0.003	0.017	57.648	-0.001	-0.001	0.000	0.000	0.000	0.000
481	X	491	LEU	0	0.017	0.011	54.822	0.000	0.000	0.000	0.000	0.000	0.000
482	X	492	TYR	0	0.029	0.014	56.846	0.001	0.001	0.000	0.000	0.000	0.000
483	X	493	ASP	-1	-0.900	-0.967	58.677	0.016	0.016	0.000	0.000	0.000	0.000
484	X	494	GLN	0	-0.014	0.001	61.575	0.001	0.001	0.000	0.000	0.000	0.000
485	X	495	LEU	0	-0.011	0.010	57.806	0.000	0.000	0.000	0.000	0.000	0.000
486	X	496	VAL	0	-0.037	-0.027	60.545	0.000	0.000	0.000	0.000	0.000	0.000
487	X	497	SER	0	-0.054	-0.048	63.151	-0.001	-0.001	0.000	0.000	0.000	0.000
488	X	498	GLY	0	0.002	0.013	65.546	-0.001	-0.001	0.000	0.000	0.000	0.000
489	X	499	ARG	1	0.883	0.958	65.561	-0.016	-0.016	0.000	0.000	0.000	0.000
490	X	500	ILE	0	0.005	-0.004	61.348	-0.001	-0.001	0.000	0.000	0.000	0.000
491	X	501	ASP	-1	-0.858	-0.930	63.252	0.015	0.015	0.000	0.000	0.000	0.000
492	X	502	GLU	-1	-0.781	-0.913	61.706	0.023	0.023	0.000	0.000	0.000	0.000
493	X	503	GLU	-1	-0.835	-0.884	61.684	0.016	0.016	0.000	0.000	0.000	0.000
494	X	504	MET	0	-0.014	0.042	60.047	0.000	0.000	0.000	0.000	0.000	0.000
495	X	505	LEU	0	-0.063	-0.016	56.314	0.000	0.000	0.000	0.000	0.000	0.000
496	X	506	ARG	1	0.886	0.917	56.934	-0.018	-0.018	0.000	0.000	0.000	0.000
497	X	507	TYR	0	-0.069	-0.035	56.702	0.000	0.000	0.000	0.000	0.000	0.000
498	X	508	TYR	0	-0.040	-0.083	54.452	-0.001	-0.001	0.000	0.000	0.000	0.000
499	X	509	GLU	-1	-0.806	-0.888	52.740	0.027	0.027	0.000	0.000	0.000	0.000
500	X	510	TRP	0	0.002	0.015	52.058	0.001	0.001	0.000	0.000	0.000	0.000
501	X	511	THR	0	-0.018	-0.018	52.098	0.000	0.000	0.000	0.000	0.000	0.000
502	X	512	ASP	-1	-0.830	-0.882	49.195	0.017	0.017	0.000	0.000	0.000	0.000
503	X	513	ALA	0	0.076	0.040	48.562	0.002	0.002	0.000	0.000	0.000	0.000
504	X	514	ILE	0	-0.063	-0.023	41.281	0.002	0.002	0.000	0.000	0.000	0.000
505	X	515	PHE	0	0.036	0.019	39.519	0.002	0.002	0.000	0.000	0.000	0.000
506	X	516	PRO	0	0.038	0.018	44.073	0.001	0.001	0.000	0.000	0.000	0.000
507	X	517	GLU	-1	-0.762	-0.872	41.171	0.051	0.051	0.000	0.000	0.000	0.000
508	X	518	ILE	0	-0.069	-0.021	43.893	0.003	0.003	0.000	0.000	0.000	0.000
509	X	519	ASN	0	0.026	-0.013	45.453	-0.001	-0.001	0.000	0.000	0.000	0.000
510	X	520	PHE	0	0.006	0.002	46.520	0.002	0.002	0.000	0.000	0.000	0.000
511	X	521	ARG	1	0.842	0.912	48.269	-0.045	-0.045	0.000	0.000	0.000	0.000
512	X	522	VAL	0	-0.055	-0.021	42.415	0.002	0.002	0.000	0.000	0.000	0.000
513	X	523	MET	0	-0.025	-0.018	44.311	0.003	0.003	0.000	0.000	0.000	0.000
514	X	524	ALA	0	-0.003	-0.015	46.494	-0.001	-0.001	0.000	0.000	0.000	0.000
515	X	525	ARG	1	0.812	0.919	38.491	-0.075	-0.075	0.000	0.000	0.000	0.000
516	X	526	ASP	-1	-0.857	-0.926	43.960	0.060	0.060	0.000	0.000	0.000	0.000
517	X	527	VAL	0	-0.097	-0.052	41.458	0.003	0.003	0.000	0.000	0.000	0.000
518	X	528	ILE	0	0.005	0.015	38.269	0.001	0.001	0.000	0.000	0.000	0.000

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