FMO DATABASE

FMODB ID: 2LKYR

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	OptAll
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	-11963408.707249
FMO2-HF: Nuclear repulsion	11746104.807334
FMO2-HF: Total energy	-217303.899915
FMO2-MP2: Total energy	-217936.224312

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.
-14.638	-9.194	13.647	-4.943	-14.15	-0.034

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 : -0.017 / q_NPA : 0.006

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	0.071	0.028	3.894	-0.045	2.203	-0.013	-1.132	-1.102	0.004
4	X	4	LYS	1	0.859	0.940	6.004	-1.949	-1.949	0.000	0.000	0.000	0.000
5	X	5	ILE	0	-0.024	-0.008	8.431	0.004	0.004	0.000	0.000	0.000	0.000
6	X	6	LEU	0	0.021	0.015	12.085	0.016	0.016	0.000	0.000	0.000	0.000
7	X	7	ILE	0	0.016	0.010	15.015	-0.012	-0.012	0.000	0.000	0.000	0.000
8	X	8	PHE	0	0.002	-0.007	18.367	0.030	0.030	0.000	0.000	0.000	0.000
9	X	9	LEU	0	0.028	0.013	21.223	-0.020	-0.020	0.000	0.000	0.000	0.000
10	X	10	HIS	0	0.009	-0.002	24.940	0.010	0.010	0.000	0.000	0.000	0.000
11	X	11	ALA	0	0.050	0.037	27.908	-0.010	-0.010	0.000	0.000	0.000	0.000
12	X	12	HIS	1	0.808	0.867	30.700	-0.014	-0.014	0.000	0.000	0.000	0.000
13	X	13	LEU	0	0.059	0.041	33.832	-0.006	-0.006	0.000	0.000	0.000	0.000
14	X	14	PRO	0	-0.045	-0.030	37.603	0.005	0.005	0.000	0.000	0.000	0.000
15	X	15	TYR	0	0.059	0.030	40.387	-0.001	-0.001	0.000	0.000	0.000	0.000
16	X	16	VAL	0	-0.101	-0.056	42.839	-0.001	-0.001	0.000	0.000	0.000	0.000
17	X	17	HIS	0	-0.015	-0.009	45.412	0.000	0.000	0.000	0.000	0.000	0.000
18	X	18	HIS	1	0.756	0.876	48.126	-0.006	-0.006	0.000	0.000	0.000	0.000
19	X	19	PRO	0	0.069	0.046	50.954	-0.002	-0.002	0.000	0.000	0.000	0.000
20	X	20	GLU	-1	-0.827	-0.892	53.333	0.013	0.013	0.000	0.000	0.000	0.000
21	X	21	TYR	0	-0.047	-0.031	54.564	-0.002	-0.002	0.000	0.000	0.000	0.000
22	X	22	ASP	-1	-0.814	-0.891	54.437	0.005	0.005	0.000	0.000	0.000	0.000
23	X	23	HIS	0	-0.026	-0.023	52.229	-0.001	-0.001	0.000	0.000	0.000	0.000
24	X	24	PHE	0	-0.008	-0.007	50.382	0.000	0.000	0.000	0.000	0.000	0.000
25	X	25	LEU	0	0.004	0.016	48.998	0.000	0.000	0.000	0.000	0.000	0.000
26	X	26	GLU	-1	-0.816	-0.937	45.820	-0.001	-0.001	0.000	0.000	0.000	0.000
27	X	27	GLU	-1	-0.832	-0.902	44.931	0.009	0.009	0.000	0.000	0.000	0.000
28	X	28	ARG	1	0.871	0.925	44.754	0.015	0.015	0.000	0.000	0.000	0.000
29	X	29	TRP	0	-0.053	-0.021	41.124	-0.003	-0.003	0.000	0.000	0.000	0.000
30	X	30	LEU	0	0.034	0.023	39.365	-0.001	-0.001	0.000	0.000	0.000	0.000
31	X	31	PHE	0	0.039	0.009	40.148	0.000	0.000	0.000	0.000	0.000	0.000
32	X	32	GLU	-1	-0.863	-0.922	40.632	-0.022	-0.022	0.000	0.000	0.000	0.000
33	X	33	ALA	0	0.030	0.021	36.166	-0.003	-0.003	0.000	0.000	0.000	0.000
34	X	34	ILE	0	-0.013	-0.009	35.959	-0.001	-0.001	0.000	0.000	0.000	0.000
35	X	35	THR	0	-0.018	-0.013	36.812	0.000	0.000	0.000	0.000	0.000	0.000
36	X	36	GLU	-1	-0.845	-0.894	36.390	-0.042	-0.042	0.000	0.000	0.000	0.000
37	X	37	THR	0	-0.031	-0.025	30.814	-0.006	-0.006	0.000	0.000	0.000	0.000
38	X	38	TYR	0	-0.105	-0.094	32.029	0.003	0.003	0.000	0.000	0.000	0.000
39	X	39	ILE	0	0.016	0.013	32.417	0.004	0.004	0.000	0.000	0.000	0.000
40	X	40	PRO	0	0.018	0.003	32.410	0.000	0.000	0.000	0.000	0.000	0.000
41	X	41	LEU	0	-0.019	-0.004	26.593	-0.005	-0.005	0.000	0.000	0.000	0.000
42	X	42	LEU	0	-0.002	-0.001	28.335	0.001	0.001	0.000	0.000	0.000	0.000
43	X	43	MET	0	-0.061	-0.023	29.957	0.003	0.003	0.000	0.000	0.000	0.000
44	X	44	MET	0	-0.034	0.000	23.759	-0.004	-0.004	0.000	0.000	0.000	0.000
45	X	45	PHE	0	0.001	-0.017	24.191	-0.003	-0.003	0.000	0.000	0.000	0.000
46	X	46	ASP	-1	-0.824	-0.871	25.583	0.024	0.024	0.000	0.000	0.000	0.000
47	X	47	GLU	-1	-0.920	-0.946	27.136	-0.070	-0.070	0.000	0.000	0.000	0.000
48	X	48	ILE	0	-0.065	-0.019	20.470	-0.013	-0.013	0.000	0.000	0.000	0.000
49	X	49	GLU	-1	-0.903	-0.954	20.418	-0.009	-0.009	0.000	0.000	0.000	0.000
50	X	50	ASP	-1	-0.811	-0.903	16.312	0.066	0.066	0.000	0.000	0.000	0.000
51	X	51	PHE	0	-0.060	-0.036	17.500	-0.038	-0.038	0.000	0.000	0.000	0.000
52	X	52	ARG	1	0.813	0.898	14.325	-0.115	-0.115	0.000	0.000	0.000	0.000
53	X	53	LEU	0	-0.005	0.008	17.300	-0.033	-0.033	0.000	0.000	0.000	0.000
54	X	54	THR	0	0.004	0.007	19.100	0.041	0.041	0.000	0.000	0.000	0.000
55	X	55	MET	0	0.012	0.016	20.898	-0.023	-0.023	0.000	0.000	0.000	0.000
56	X	56	SER	0	0.011	0.018	24.483	0.016	0.016	0.000	0.000	0.000	0.000
57	X	57	ILE	0	0.043	0.033	27.677	-0.012	-0.012	0.000	0.000	0.000	0.000
58	X	58	THR	0	-0.022	0.000	31.129	0.003	0.003	0.000	0.000	0.000	0.000
59	X	59	PRO	0	0.078	0.035	33.280	-0.006	-0.006	0.000	0.000	0.000	0.000
60	X	60	PRO	0	-0.014	-0.019	36.199	-0.003	-0.003	0.000	0.000	0.000	0.000
61	X	61	LEU	0	-0.016	0.009	33.738	-0.003	-0.003	0.000	0.000	0.000	0.000
62	X	62	MET	0	-0.002	0.006	31.944	-0.001	-0.001	0.000	0.000	0.000	0.000
63	X	63	GLU	-1	-0.745	-0.825	37.015	0.049	0.049	0.000	0.000	0.000	0.000
64	X	64	MET	0	-0.041	-0.005	40.049	-0.003	-0.003	0.000	0.000	0.000	0.000
65	X	65	LEU	0	-0.003	0.001	35.712	-0.003	-0.003	0.000	0.000	0.000	0.000
66	X	66	SER	0	-0.031	-0.024	39.720	0.002	0.002	0.000	0.000	0.000	0.000
67	X	67	SER	0	-0.018	0.004	41.492	0.000	0.000	0.000	0.000	0.000	0.000
68	X	68	ARG	1	0.899	0.910	44.989	-0.029	-0.029	0.000	0.000	0.000	0.000
69	X	69	ASP	-1	-0.824	-0.904	46.537	0.015	0.015	0.000	0.000	0.000	0.000
70	X	70	LEU	0	0.001	0.000	44.038	-0.003	-0.003	0.000	0.000	0.000	0.000
71	X	71	GLN	0	-0.016	-0.006	41.584	-0.003	-0.003	0.000	0.000	0.000	0.000
72	X	72	GLU	-1	-0.883	-0.942	45.449	0.013	0.013	0.000	0.000	0.000	0.000
73	X	73	LYS	1	0.775	0.884	48.299	-0.014	-0.014	0.000	0.000	0.000	0.000
74	X	74	TYR	0	-0.017	-0.030	41.068	-0.002	-0.002	0.000	0.000	0.000	0.000
75	X	75	GLU	-1	-0.820	-0.909	45.609	0.007	0.007	0.000	0.000	0.000	0.000
76	X	76	ARG	1	0.893	0.935	47.247	-0.008	-0.008	0.000	0.000	0.000	0.000
77	X	77	HIS	0	-0.001	0.008	45.451	-0.003	-0.003	0.000	0.000	0.000	0.000
78	X	78	MET	0	-0.019	0.003	42.450	-0.003	-0.003	0.000	0.000	0.000	0.000
79	X	79	GLU	-1	-0.817	-0.905	46.650	-0.002	-0.002	0.000	0.000	0.000	0.000
80	X	80	LYS	1	0.768	0.871	49.641	0.009	0.009	0.000	0.000	0.000	0.000
81	X	81	LEU	0	-0.007	0.001	44.601	-0.002	-0.002	0.000	0.000	0.000	0.000
82	X	82	ILE	0	0.015	0.012	45.567	-0.003	-0.003	0.000	0.000	0.000	0.000
83	X	83	GLU	-1	-0.768	-0.841	48.790	-0.015	-0.015	0.000	0.000	0.000	0.000
84	X	84	LEU	0	-0.021	-0.004	49.977	-0.001	-0.001	0.000	0.000	0.000	0.000
85	X	85	ALA	0	-0.005	-0.007	47.747	-0.002	-0.002	0.000	0.000	0.000	0.000
86	X	86	ASN	0	-0.054	-0.043	49.720	-0.002	-0.002	0.000	0.000	0.000	0.000
87	X	87	LYS	1	0.854	0.940	52.529	0.015	0.015	0.000	0.000	0.000	0.000
88	X	88	GLU	-1	-0.703	-0.815	50.993	-0.032	-0.032	0.000	0.000	0.000	0.000
89	X	89	VAL	0	-0.016	0.026	50.186	-0.002	-0.002	0.000	0.000	0.000	0.000
90	X	90	GLU	-1	-0.816	-0.897	52.209	-0.027	-0.027	0.000	0.000	0.000	0.000
91	X	91	ARG	1	0.732	0.857	55.016	0.026	0.026	0.000	0.000	0.000	0.000
92	X	92	THR	0	0.015	-0.025	50.583	-0.001	-0.001	0.000	0.000	0.000	0.000
93	X	93	LYS	1	0.749	0.880	53.639	0.027	0.027	0.000	0.000	0.000	0.000
94	X	94	LYS	1	0.923	0.957	54.966	0.029	0.029	0.000	0.000	0.000	0.000
95	X	95	GLU	-1	-0.764	-0.839	53.521	-0.036	-0.036	0.000	0.000	0.000	0.000
96	X	96	HIS	0	0.051	0.021	47.979	0.001	0.001	0.000	0.000	0.000	0.000
97	X	97	PRO	0	0.049	0.013	49.165	0.001	0.001	0.000	0.000	0.000	0.000
98	X	98	LEU	0	0.003	0.012	43.743	0.001	0.001	0.000	0.000	0.000	0.000
99	X	99	LYS	1	0.823	0.920	46.026	0.041	0.041	0.000	0.000	0.000	0.000
100	X	100	HIS	0	-0.020	-0.015	48.033	0.001	0.001	0.000	0.000	0.000	0.000
101	X	101	LYS	1	0.759	0.842	40.843	0.076	0.076	0.000	0.000	0.000	0.000
102	X	102	MET	0	0.010	0.008	40.555	0.001	0.001	0.000	0.000	0.000	0.000
103	X	103	ALA	0	0.010	0.011	44.561	0.002	0.002	0.000	0.000	0.000	0.000
104	X	104	LYS	1	0.897	0.944	45.935	0.046	0.046	0.000	0.000	0.000	0.000
105	X	105	PHE	0	0.041	0.030	37.577	0.002	0.002	0.000	0.000	0.000	0.000
106	X	106	TYR	0	0.014	-0.016	41.214	0.002	0.002	0.000	0.000	0.000	0.000
107	X	107	ARG	1	0.832	0.915	43.506	0.028	0.028	0.000	0.000	0.000	0.000
108	X	108	GLU	-1	-0.944	-0.961	41.249	-0.035	-0.035	0.000	0.000	0.000	0.000
109	X	109	HIS	0	0.016	0.012	36.043	0.002	0.002	0.000	0.000	0.000	0.000
110	X	110	PHE	0	0.021	-0.013	40.247	0.003	0.003	0.000	0.000	0.000	0.000
111	X	111	GLU	-1	-0.801	-0.900	42.635	-0.016	-0.016	0.000	0.000	0.000	0.000
112	X	112	LYS	1	0.852	0.936	36.798	0.014	0.014	0.000	0.000	0.000	0.000
113	X	113	ILE	0	0.042	0.010	37.482	0.004	0.004	0.000	0.000	0.000	0.000
114	X	114	LEU	0	0.003	0.007	39.452	0.004	0.004	0.000	0.000	0.000	0.000
115	X	115	ASN	0	0.014	0.010	40.422	0.003	0.003	0.000	0.000	0.000	0.000
116	X	116	VAL	0	0.005	0.009	35.112	0.003	0.003	0.000	0.000	0.000	0.000
117	X	117	PHE	0	-0.024	0.007	38.356	0.005	0.005	0.000	0.000	0.000	0.000
118	X	118	ARG	1	0.807	0.861	40.250	-0.002	-0.002	0.000	0.000	0.000	0.000
119	X	119	SER	0	-0.074	-0.039	38.101	0.002	0.002	0.000	0.000	0.000	0.000
120	X	120	TYR	0	-0.017	0.001	32.755	0.005	0.005	0.000	0.000	0.000	0.000
121	X	121	ASP	-1	-0.837	-0.894	39.185	0.029	0.029	0.000	0.000	0.000	0.000
122	X	122	GLY	0	0.059	0.023	41.797	0.001	0.001	0.000	0.000	0.000	0.000
123	X	123	ASN	0	-0.022	-0.012	38.514	-0.001	-0.001	0.000	0.000	0.000	0.000
124	X	124	ILE	0	0.032	-0.002	35.426	0.004	0.004	0.000	0.000	0.000	0.000
125	X	125	LEU	0	-0.053	-0.020	33.888	0.002	0.002	0.000	0.000	0.000	0.000
126	X	126	GLU	-1	-0.933	-0.964	33.117	0.055	0.055	0.000	0.000	0.000	0.000
127	X	127	GLY	0	0.039	0.025	32.326	0.005	0.005	0.000	0.000	0.000	0.000
128	X	128	PHE	0	0.002	-0.014	28.458	0.003	0.003	0.000	0.000	0.000	0.000
129	X	129	LYS	1	0.780	0.873	28.309	-0.080	-0.080	0.000	0.000	0.000	0.000
130	X	130	LYS	1	0.887	0.931	28.697	-0.020	-0.020	0.000	0.000	0.000	0.000
131	X	131	TYR	0	-0.007	-0.043	25.021	0.008	0.008	0.000	0.000	0.000	0.000
132	X	132	GLN	0	0.013	0.025	24.264	0.022	0.022	0.000	0.000	0.000	0.000
133	X	133	GLU	-1	-0.833	-0.904	24.373	0.116	0.116	0.000	0.000	0.000	0.000
134	X	134	THR	0	-0.090	-0.049	23.352	0.006	0.006	0.000	0.000	0.000	0.000
135	X	135	GLY	0	0.004	0.011	20.445	0.009	0.009	0.000	0.000	0.000	0.000
136	X	136	LYS	1	0.850	0.941	19.206	-0.008	-0.008	0.000	0.000	0.000	0.000
137	X	137	LEU	0	-0.056	-0.023	20.124	-0.018	-0.018	0.000	0.000	0.000	0.000
138	X	138	GLU	-1	-0.764	-0.865	20.421	0.225	0.225	0.000	0.000	0.000	0.000
139	X	139	ILE	0	-0.039	-0.021	22.367	-0.018	-0.018	0.000	0.000	0.000	0.000
140	X	140	VAL	0	-0.002	0.029	23.382	0.010	0.010	0.000	0.000	0.000	0.000
141	X	141	THR	0	0.008	-0.022	26.175	-0.019	-0.019	0.000	0.000	0.000	0.000
142	X	142	CYS	0	-0.084	-0.049	28.823	-0.003	-0.003	0.000	0.000	0.000	0.000
143	X	143	ASN	0	0.005	-0.007	31.423	0.001	0.001	0.000	0.000	0.000	0.000
144	X	144	ALA	0	0.033	0.003	34.349	-0.007	-0.007	0.000	0.000	0.000	0.000
145	X	145	THR	0	-0.063	-0.051	37.478	-0.005	-0.005	0.000	0.000	0.000	0.000
146	X	146	HIS	1	0.825	0.900	32.595	-0.034	-0.034	0.000	0.000	0.000	0.000
147	X	147	ALA	0	-0.001	0.014	36.334	-0.005	-0.005	0.000	0.000	0.000	0.000
148	X	148	PHE	0	0.038	0.013	33.090	0.005	0.005	0.000	0.000	0.000	0.000
149	X	149	LEU	0	0.020	0.004	33.282	-0.003	-0.003	0.000	0.000	0.000	0.000
150	X	150	PRO	0	0.056	0.043	33.526	0.000	0.000	0.000	0.000	0.000	0.000
151	X	151	LEU	0	-0.038	-0.006	36.320	-0.002	-0.002	0.000	0.000	0.000	0.000
152	X	152	TYR	0	-0.014	-0.026	39.311	-0.003	-0.003	0.000	0.000	0.000	0.000
153	X	153	GLN	0	-0.007	0.001	36.650	0.004	0.004	0.000	0.000	0.000	0.000
154	X	154	MET	0	-0.032	-0.006	39.268	0.002	0.002	0.000	0.000	0.000	0.000
155	X	155	TYR	0	-0.048	-0.038	42.307	-0.001	-0.001	0.000	0.000	0.000	0.000
156	X	156	PRO	0	0.073	0.029	40.242	0.001	0.001	0.000	0.000	0.000	0.000
157	X	157	GLU	-1	-0.766	-0.876	40.550	0.058	0.058	0.000	0.000	0.000	0.000
158	X	158	VAL	0	-0.018	-0.012	41.782	0.002	0.002	0.000	0.000	0.000	0.000
159	X	159	VAL	0	-0.010	0.003	36.366	0.001	0.001	0.000	0.000	0.000	0.000
160	X	160	ASN	0	0.061	0.029	37.164	0.008	0.008	0.000	0.000	0.000	0.000
161	X	161	ALA	0	-0.012	0.004	37.888	0.004	0.004	0.000	0.000	0.000	0.000
162	X	162	GLN	0	0.014	-0.003	37.167	0.001	0.001	0.000	0.000	0.000	0.000
163	X	163	ILE	0	0.017	0.023	32.494	0.000	0.000	0.000	0.000	0.000	0.000
164	X	164	THR	0	-0.013	-0.035	35.000	0.001	0.001	0.000	0.000	0.000	0.000
165	X	165	VAL	0	-0.033	-0.013	36.943	0.001	0.001	0.000	0.000	0.000	0.000
166	X	166	GLY	0	0.043	0.017	34.997	-0.002	-0.002	0.000	0.000	0.000	0.000
167	X	167	VAL	0	-0.024	0.003	31.470	0.001	0.001	0.000	0.000	0.000	0.000
168	X	168	LYS	1	0.870	0.907	33.781	-0.105	-0.105	0.000	0.000	0.000	0.000
169	X	169	ASN	0	-0.080	-0.054	36.553	-0.003	-0.003	0.000	0.000	0.000	0.000
170	X	170	TYR	0	0.024	-0.016	26.964	-0.005	-0.005	0.000	0.000	0.000	0.000
171	X	171	GLU	-1	-0.791	-0.871	33.495	0.110	0.110	0.000	0.000	0.000	0.000
172	X	172	LYS	1	0.751	0.858	34.804	-0.056	-0.056	0.000	0.000	0.000	0.000
173	X	173	HIS	1	0.797	0.889	35.279	-0.060	-0.060	0.000	0.000	0.000	0.000
174	X	174	MET	0	-0.012	-0.001	30.830	-0.002	-0.002	0.000	0.000	0.000	0.000
175	X	175	LYS	1	0.826	0.915	32.670	-0.071	-0.071	0.000	0.000	0.000	0.000
176	X	176	LYS	1	0.888	0.953	24.138	-0.171	-0.171	0.000	0.000	0.000	0.000
177	X	177	HIS	0	0.008	-0.009	29.280	-0.016	-0.016	0.000	0.000	0.000	0.000
178	X	178	PRO	0	-0.045	-0.010	27.884	0.009	0.009	0.000	0.000	0.000	0.000
179	X	179	ARG	0	0.047	0.076	19.808	-0.023	-0.023	0.000	0.000	0.000	0.000
180	X	180	GLY	0	0.051	0.021	23.837	0.016	0.016	0.000	0.000	0.000	0.000
181	X	181	ILE	0	-0.086	-0.051	24.809	-0.020	-0.020	0.000	0.000	0.000	0.000
182	X	182	TRP	0	0.041	0.017	23.041	0.008	0.008	0.000	0.000	0.000	0.000
183	X	183	LEU	0	0.044	0.022	27.191	-0.010	-0.010	0.000	0.000	0.000	0.000
184	X	184	ALA	0	-0.003	-0.005	29.541	-0.007	-0.007	0.000	0.000	0.000	0.000
185	X	185	GLH	0	0.001	-0.002	30.915	0.000	0.000	0.000	0.000	0.000	0.000
186	X	186	CYS	0	-0.007	0.008	25.721	-0.007	-0.007	0.000	0.000	0.000	0.000
187	X	187	GLY	0	-0.019	-0.017	28.423	0.002	0.002	0.000	0.000	0.000	0.000
188	X	188	TYR	0	-0.055	-0.060	28.335	0.006	0.006	0.000	0.000	0.000	0.000
189	X	189	TYR	0	0.035	0.010	30.382	-0.008	-0.008	0.000	0.000	0.000	0.000
190	X	190	GLN	0	-0.019	-0.022	28.091	0.006	0.006	0.000	0.000	0.000	0.000
191	X	191	GLY	0	0.030	0.021	30.734	-0.005	-0.005	0.000	0.000	0.000	0.000
192	X	192	LEU	0	-0.063	-0.027	30.948	0.003	0.003	0.000	0.000	0.000	0.000
193	X	193	ASP	-1	-0.752	-0.852	27.712	0.141	0.141	0.000	0.000	0.000	0.000
194	X	194	LEU	0	0.036	0.026	29.532	0.010	0.010	0.000	0.000	0.000	0.000
195	X	195	TYR	0	-0.007	-0.005	32.274	0.001	0.001	0.000	0.000	0.000	0.000
196	X	196	LEU	0	-0.014	0.004	26.899	-0.004	-0.004	0.000	0.000	0.000	0.000
197	X	197	ALA	0	0.057	0.033	29.307	0.004	0.004	0.000	0.000	0.000	0.000
198	X	198	GLN	0	-0.034	-0.021	30.259	-0.004	-0.004	0.000	0.000	0.000	0.000
199	X	199	ASN	0	-0.074	-0.012	32.333	-0.011	-0.011	0.000	0.000	0.000	0.000
200	X	200	ASN	0	-0.021	-0.015	29.714	0.003	0.003	0.000	0.000	0.000	0.000
201	X	201	VAL	0	-0.042	-0.008	26.328	0.010	0.010	0.000	0.000	0.000	0.000
202	X	202	GLH	0	-0.020	-0.061	22.607	0.007	0.007	0.000	0.000	0.000	0.000
203	X	203	TYR	0	-0.038	-0.041	20.548	0.018	0.018	0.000	0.000	0.000	0.000
204	X	204	PHE	0	-0.008	-0.006	22.336	-0.030	-0.030	0.000	0.000	0.000	0.000
205	X	205	PHE	0	0.002	0.003	19.031	0.020	0.020	0.000	0.000	0.000	0.000
206	X	206	VAL	0	-0.011	-0.006	22.224	-0.016	-0.016	0.000	0.000	0.000	0.000
207	X	207	ASP	-1	-0.764	-0.885	22.794	-0.004	-0.004	0.000	0.000	0.000	0.000
208	X	208	SER	0	-0.010	-0.019	20.578	0.011	0.011	0.000	0.000	0.000	0.000
209	X	209	HIS	0	-0.024	-0.017	21.699	0.008	0.008	0.000	0.000	0.000	0.000
210	X	210	ALA	0	-0.009	0.001	23.182	0.002	0.002	0.000	0.000	0.000	0.000
211	X	211	PHE	0	0.013	0.003	16.264	0.004	0.004	0.000	0.000	0.000	0.000
212	X	212	TRP	0	-0.015	-0.025	18.565	-0.001	-0.001	0.000	0.000	0.000	0.000
213	X	213	PHE	0	-0.008	-0.005	22.027	-0.014	-0.014	0.000	0.000	0.000	0.000
214	X	214	ALA	0	0.008	0.025	22.323	0.003	0.003	0.000	0.000	0.000	0.000
215	X	215	ASP	-1	-0.905	-0.946	24.475	0.065	0.065	0.000	0.000	0.000	0.000
216	X	216	GLU	-1	-0.940	-0.970	19.721	0.096	0.096	0.000	0.000	0.000	0.000
217	X	217	GLN	0	-0.078	-0.040	18.869	0.004	0.004	0.000	0.000	0.000	0.000
218	X	218	PRO	0	0.011	0.004	16.116	0.000	0.000	0.000	0.000	0.000	0.000
219	X	219	ARG	1	0.875	0.926	11.909	-0.408	-0.408	0.000	0.000	0.000	0.000
220	X	220	TYR	0	-0.053	-0.040	7.884	-0.088	-0.088	0.000	0.000	0.000	0.000
221	X	221	GLY	0	0.018	0.004	11.564	-0.023	-0.023	0.000	0.000	0.000	0.000
222	X	222	VAL	0	-0.050	-0.041	14.599	0.054	0.054	0.000	0.000	0.000	0.000
223	X	223	TYR	0	-0.052	-0.032	10.490	0.007	0.007	0.000	0.000	0.000	0.000
224	X	224	ARG	1	0.899	0.943	7.150	-1.646	-1.646	0.000	0.000	0.000	0.000
225	X	225	PRO	0	-0.031	0.004	11.992	-0.099	-0.099	0.000	0.000	0.000	0.000
226	X	226	ILE	0	0.019	0.014	14.869	0.058	0.058	0.000	0.000	0.000	0.000
227	X	227	MET	0	-0.026	-0.006	17.652	0.004	0.004	0.000	0.000	0.000	0.000
228	X	228	THR	0	0.041	0.003	20.419	-0.013	-0.013	0.000	0.000	0.000	0.000
229	X	229	PRO	0	0.002	-0.014	24.073	0.016	0.016	0.000	0.000	0.000	0.000
230	X	230	SER	0	-0.077	-0.043	26.196	0.009	0.009	0.000	0.000	0.000	0.000
231	X	231	GLY	0	0.015	0.006	24.054	-0.004	-0.004	0.000	0.000	0.000	0.000
232	X	232	VAL	0	-0.056	-0.013	23.393	0.020	0.020	0.000	0.000	0.000	0.000
233	X	233	PHE	0	0.042	0.014	16.276	-0.008	-0.008	0.000	0.000	0.000	0.000
234	X	234	ALA	0	-0.014	-0.011	19.632	-0.038	-0.038	0.000	0.000	0.000	0.000
235	X	235	PHE	0	0.016	0.004	14.529	0.033	0.033	0.000	0.000	0.000	0.000
236	X	236	ALA	0	0.029	0.011	17.753	-0.034	-0.034	0.000	0.000	0.000	0.000
237	X	237	ARG	1	0.801	0.875	17.979	0.027	0.027	0.000	0.000	0.000	0.000
238	X	238	ASP	-1	-0.640	-0.773	16.253	-0.172	-0.172	0.000	0.000	0.000	0.000
239	X	239	PRO	0	0.001	0.011	17.637	-0.016	-0.016	0.000	0.000	0.000	0.000
240	X	240	GLU	-1	-0.816	-0.862	15.302	-0.361	-0.361	0.000	0.000	0.000	0.000
241	X	241	SER	0	-0.059	-0.058	17.317	-0.047	-0.047	0.000	0.000	0.000	0.000
242	X	242	SER	0	-0.025	-0.016	19.993	0.019	0.019	0.000	0.000	0.000	0.000
243	X	243	GLU	-1	-0.744	-0.863	23.529	-0.067	-0.067	0.000	0.000	0.000	0.000
244	X	244	GLN	0	-0.036	-0.016	26.707	0.001	0.001	0.000	0.000	0.000	0.000
245	X	245	VAL	0	0.014	0.016	22.423	-0.003	-0.003	0.000	0.000	0.000	0.000
246	X	246	TRP	0	0.004	-0.007	22.139	-0.010	-0.010	0.000	0.000	0.000	0.000
247	X	247	SER	0	-0.008	0.003	28.071	0.012	0.012	0.000	0.000	0.000	0.000
248	X	248	ALA	0	0.058	0.024	31.230	-0.008	-0.008	0.000	0.000	0.000	0.000
249	X	249	ALA	0	-0.058	-0.030	34.100	-0.002	-0.002	0.000	0.000	0.000	0.000
250	X	250	VAL	0	-0.026	-0.032	30.119	-0.002	-0.002	0.000	0.000	0.000	0.000
251	X	251	GLY	0	0.051	0.043	28.114	-0.012	-0.012	0.000	0.000	0.000	0.000
252	X	252	TYR	0	-0.033	-0.039	22.362	0.006	0.006	0.000	0.000	0.000	0.000
253	X	253	PRO	0	0.013	-0.001	28.412	0.002	0.002	0.000	0.000	0.000	0.000
254	X	254	GLY	0	-0.009	-0.005	31.533	0.008	0.008	0.000	0.000	0.000	0.000
255	X	255	ASP	-1	-0.814	-0.877	31.694	-0.139	-0.139	0.000	0.000	0.000	0.000
256	X	256	PRO	0	-0.023	-0.015	33.738	0.008	0.008	0.000	0.000	0.000	0.000
257	X	257	ARG	1	0.726	0.808	30.910	0.161	0.161	0.000	0.000	0.000	0.000
258	X	258	TYR	0	-0.028	-0.026	28.812	0.006	0.006	0.000	0.000	0.000	0.000
259	X	259	ARG	1	0.806	0.876	35.742	0.053	0.053	0.000	0.000	0.000	0.000
260	X	260	GLU	-1	-0.833	-0.909	38.157	-0.063	-0.063	0.000	0.000	0.000	0.000
261	X	261	PHE	0	0.012	0.002	38.837	0.005	0.005	0.000	0.000	0.000	0.000
262	X	262	TYR	0	-0.057	-0.053	40.439	0.007	0.007	0.000	0.000	0.000	0.000
263	X	263	ARG	1	0.842	0.918	44.386	0.048	0.048	0.000	0.000	0.000	0.000
264	X	264	ASP	-1	-0.699	-0.817	45.382	-0.032	-0.032	0.000	0.000	0.000	0.000
265	X	265	ILE	0	0.013	0.030	47.833	0.001	0.001	0.000	0.000	0.000	0.000
266	X	266	GLY	0	0.021	0.016	50.069	0.002	0.002	0.000	0.000	0.000	0.000
267	X	267	PHE	0	-0.063	-0.039	49.032	0.002	0.002	0.000	0.000	0.000	0.000
268	X	268	ASP	-1	-0.852	-0.920	50.776	-0.040	-0.040	0.000	0.000	0.000	0.000
269	X	269	ARG	1	0.726	0.859	53.500	0.032	0.032	0.000	0.000	0.000	0.000
270	X	270	GLU	-1	-0.752	-0.864	55.703	-0.026	-0.026	0.000	0.000	0.000	0.000
271	X	271	MET	0	0.022	0.007	58.501	0.001	0.001	0.000	0.000	0.000	0.000
272	X	272	GLU	-1	-0.956	-0.970	60.310	-0.015	-0.015	0.000	0.000	0.000	0.000
273	X	273	TYR	0	0.017	-0.040	55.106	0.001	0.001	0.000	0.000	0.000	0.000
274	X	274	ILE	0	0.005	0.002	52.876	0.000	0.000	0.000	0.000	0.000	0.000
275	X	275	LYS	1	0.878	0.941	56.300	0.016	0.016	0.000	0.000	0.000	0.000
276	X	276	ASP	-1	-0.858	-0.919	57.624	-0.012	-0.012	0.000	0.000	0.000	0.000
277	X	277	TYR	0	-0.035	-0.052	52.199	0.000	0.000	0.000	0.000	0.000	0.000
278	X	278	ILE	0	-0.062	-0.018	52.212	-0.001	-0.001	0.000	0.000	0.000	0.000
279	X	279	ASP	-1	-0.838	-0.923	53.559	-0.008	-0.008	0.000	0.000	0.000	0.000
280	X	280	PRO	0	0.030	0.019	54.716	-0.001	-0.001	0.000	0.000	0.000	0.000
281	X	281	SER	0	-0.061	-0.028	57.553	0.001	0.001	0.000	0.000	0.000	0.000
282	X	282	GLY	0	-0.037	-0.024	58.480	-0.001	-0.001	0.000	0.000	0.000	0.000
283	X	283	VAL	0	-0.041	-0.016	54.498	-0.002	-0.002	0.000	0.000	0.000	0.000
284	X	284	ARG	1	0.833	0.901	53.372	0.026	0.026	0.000	0.000	0.000	0.000
285	X	285	ILE	0	-0.010	-0.001	49.408	0.000	0.000	0.000	0.000	0.000	0.000
286	X	286	ASN	0	-0.014	-0.005	43.530	-0.002	-0.002	0.000	0.000	0.000	0.000
287	X	287	THR	0	0.000	-0.038	47.231	0.002	0.002	0.000	0.000	0.000	0.000
288	X	288	GLY	0	0.020	0.009	43.425	0.002	0.002	0.000	0.000	0.000	0.000
289	X	289	ILE	0	-0.029	0.009	42.905	-0.003	-0.003	0.000	0.000	0.000	0.000
290	X	290	LYS	1	0.794	0.886	41.572	0.041	0.041	0.000	0.000	0.000	0.000
291	X	291	TYR	0	-0.013	-0.044	43.607	-0.003	-0.003	0.000	0.000	0.000	0.000
292	X	292	HIS	0	0.013	0.012	44.108	-0.001	-0.001	0.000	0.000	0.000	0.000
293	X	293	ARG	1	0.856	0.916	39.626	0.087	0.087	0.000	0.000	0.000	0.000
294	X	294	ILE	0	0.026	0.036	36.138	0.004	0.004	0.000	0.000	0.000	0.000
295	X	295	THR	0	-0.067	-0.020	40.066	0.003	0.003	0.000	0.000	0.000	0.000
296	X	296	SER	0	-0.016	-0.034	40.484	-0.004	-0.004	0.000	0.000	0.000	0.000
297	X	297	LYS	1	0.865	0.935	34.718	0.108	0.108	0.000	0.000	0.000	0.000
298	X	298	SER	0	0.003	0.013	41.023	0.003	0.003	0.000	0.000	0.000	0.000
299	X	299	LEU	0	0.029	0.002	44.588	0.001	0.001	0.000	0.000	0.000	0.000
300	X	300	ASP	-1	-0.822	-0.860	46.586	-0.048	-0.048	0.000	0.000	0.000	0.000
301	X	301	ALA	0	0.026	-0.006	46.877	-0.002	-0.002	0.000	0.000	0.000	0.000
302	X	302	SER	0	-0.070	-0.060	47.867	0.000	0.000	0.000	0.000	0.000	0.000
303	X	303	GLN	0	-0.053	-0.050	48.483	-0.002	-0.002	0.000	0.000	0.000	0.000
304	X	304	LYS	1	0.786	0.905	42.086	0.066	0.066	0.000	0.000	0.000	0.000
305	X	305	GLU	-1	-0.787	-0.873	44.423	-0.075	-0.075	0.000	0.000	0.000	0.000
306	X	306	TYR	0	-0.031	-0.038	44.930	0.002	0.002	0.000	0.000	0.000	0.000
307	X	307	TYR	0	-0.058	-0.063	36.238	-0.002	-0.002	0.000	0.000	0.000	0.000
308	X	308	ASP	-1	-0.817	-0.909	40.324	-0.076	-0.076	0.000	0.000	0.000	0.000
309	X	309	ILE	0	0.047	0.024	35.888	-0.005	-0.005	0.000	0.000	0.000	0.000
310	X	310	ASP	-1	-0.827	-0.892	35.573	-0.090	-0.090	0.000	0.000	0.000	0.000
311	X	311	LEU	0	0.008	-0.001	34.831	-0.007	-0.007	0.000	0.000	0.000	0.000
312	X	312	ALA	0	-0.013	-0.003	33.967	-0.009	-0.009	0.000	0.000	0.000	0.000
313	X	313	MET	0	-0.013	-0.008	31.269	-0.010	-0.010	0.000	0.000	0.000	0.000
314	X	314	GLU	-1	-0.920	-0.964	29.972	-0.146	-0.146	0.000	0.000	0.000	0.000
315	X	315	ALA	0	-0.005	0.007	29.470	-0.015	-0.015	0.000	0.000	0.000	0.000
316	X	316	VAL	0	0.008	-0.001	27.104	-0.014	-0.014	0.000	0.000	0.000	0.000
317	X	317	GLU	-1	-0.778	-0.830	24.813	-0.244	-0.244	0.000	0.000	0.000	0.000
318	X	318	GLU	-1	-0.845	-0.885	24.682	-0.213	-0.213	0.000	0.000	0.000	0.000
319	X	319	HIS	0	0.000	0.011	23.961	-0.025	-0.025	0.000	0.000	0.000	0.000
320	X	320	ALA	0	0.014	0.015	21.734	-0.018	-0.018	0.000	0.000	0.000	0.000
321	X	321	ARG	1	0.843	0.896	19.641	0.262	0.262	0.000	0.000	0.000	0.000
322	X	322	ASP	-1	-0.811	-0.860	19.118	-0.352	-0.352	0.000	0.000	0.000	0.000
323	X	323	PHE	0	0.014	-0.002	18.819	-0.032	-0.032	0.000	0.000	0.000	0.000
324	X	324	LEU	0	0.024	0.022	14.364	-0.022	-0.022	0.000	0.000	0.000	0.000
325	X	325	HIS	0	-0.034	-0.036	14.634	-0.009	-0.009	0.000	0.000	0.000	0.000
326	X	326	LYS	1	0.811	0.898	14.858	0.252	0.252	0.000	0.000	0.000	0.000
327	X	327	LYS	1	0.826	0.902	13.220	0.251	0.251	0.000	0.000	0.000	0.000
328	X	328	GLU	-1	-0.793	-0.865	10.374	-0.995	-0.995	0.000	0.000	0.000	0.000
329	X	329	SER	0	-0.066	-0.030	9.935	-0.238	-0.238	0.000	0.000	0.000	0.000
330	X	330	GLN	0	-0.012	-0.013	10.995	-0.105	-0.105	0.000	0.000	0.000	0.000
331	X	331	ALA	0	0.029	0.010	7.145	0.016	0.016	0.000	0.000	0.000	0.000
332	X	332	ARG	1	0.838	0.907	6.346	1.432	1.432	0.000	0.000	0.000	0.000
333	X	333	ARG	1	0.812	0.881	6.355	0.246	0.246	0.000	0.000	0.000	0.000
334	X	334	LEU	0	-0.014	-0.019	7.388	-0.018	-0.018	0.000	0.000	0.000	0.000
335	X	335	MET	0	-0.015	-0.014	2.192	-2.337	-1.995	4.657	-1.178	-3.822	-0.005
336	X	336	ASP	-1	-0.971	-0.970	2.867	-5.660	-4.414	0.381	-0.651	-0.976	-0.008
337	X	337	ILE	0	-0.037	-0.021	5.472	0.200	0.200	0.000	0.000	0.000	0.000
338	X	338	MET	0	-0.066	-0.023	5.320	0.467	0.467	0.000	0.000	0.000	0.000
339	X	339	GLY	0	0.008	0.021	3.009	0.555	0.785	0.105	-0.014	-0.322	0.000
340	X	340	VAL	0	-0.032	-0.022	2.826	-0.761	0.265	2.257	-0.936	-2.348	-0.008
341	X	341	GLU	-1	-0.753	-0.862	2.239	-0.698	-0.045	6.216	-1.659	-5.210	-0.018
342	X	342	PRO	0	0.002	0.021	4.087	-1.267	-1.646	0.045	0.636	-0.302	0.001
343	X	343	VAL	0	-0.029	-0.038	7.517	0.059	0.059	0.000	0.000	0.000	0.000
344	X	344	ILE	0	-0.029	-0.010	10.395	-0.082	-0.082	0.000	0.000	0.000	0.000
345	X	345	VAL	0	0.016	0.017	13.023	-0.027	-0.027	0.000	0.000	0.000	0.000
346	X	346	ALA	0	0.001	-0.005	16.232	-0.034	-0.034	0.000	0.000	0.000	0.000
347	X	347	PRO	0	-0.010	0.009	18.909	-0.002	-0.002	0.000	0.000	0.000	0.000
348	X	348	PHE	0	0.013	0.005	21.185	-0.016	-0.016	0.000	0.000	0.000	0.000
349	X	349	ASP	-1	-0.872	-0.946	25.418	0.009	0.009	0.000	0.000	0.000	0.000
350	X	350	ALA	0	0.006	0.000	28.088	-0.010	-0.010	0.000	0.000	0.000	0.000
351	X	351	GLU	-1	-0.757	-0.868	29.054	-0.009	-0.009	0.000	0.000	0.000	0.000
352	X	352	LEU	0	-0.070	-0.037	28.445	-0.005	-0.005	0.000	0.000	0.000	0.000
353	X	353	PHE	0	-0.031	-0.014	24.695	-0.009	-0.009	0.000	0.000	0.000	0.000
354	X	354	GLY	0	0.042	0.041	29.620	0.008	0.008	0.000	0.000	0.000	0.000
355	X	355	HIS	0	-0.016	-0.008	32.925	-0.004	-0.004	0.000	0.000	0.000	0.000
356	X	356	TRP	0	-0.053	-0.037	33.649	-0.002	-0.002	0.000	0.000	0.000	0.000
357	X	357	TRP	0	-0.010	0.005	26.473	-0.004	-0.004	0.000	0.000	0.000	0.000
358	X	358	PHE	0	-0.010	0.011	32.383	-0.001	-0.001	0.000	0.000	0.000	0.000
359	X	359	GLU	-1	-0.695	-0.840	31.351	-0.084	-0.084	0.000	0.000	0.000	0.000
360	X	360	GLY	0	0.032	0.023	28.480	-0.009	-0.009	0.000	0.000	0.000	0.000
361	X	361	VAL	0	0.024	-0.005	27.077	-0.007	-0.007	0.000	0.000	0.000	0.000
362	X	362	PHE	0	0.011	0.008	26.858	-0.003	-0.003	0.000	0.000	0.000	0.000
363	X	363	PHE	0	0.013	0.005	21.935	-0.015	-0.015	0.000	0.000	0.000	0.000
364	X	364	LEU	0	-0.025	-0.009	21.458	-0.020	-0.020	0.000	0.000	0.000	0.000
365	X	365	LYS	1	0.831	0.910	21.865	0.093	0.093	0.000	0.000	0.000	0.000
366	X	366	ARG	1	0.829	0.867	21.957	0.194	0.194	0.000	0.000	0.000	0.000
367	X	367	PHE	0	0.016	-0.002	16.105	-0.036	-0.036	0.000	0.000	0.000	0.000
368	X	368	PHE	0	0.013	-0.009	17.566	-0.038	-0.038	0.000	0.000	0.000	0.000
369	X	369	GLU	-1	-0.795	-0.876	16.925	-0.182	-0.182	0.000	0.000	0.000	0.000
370	X	370	LEU	0	-0.029	-0.020	17.241	-0.038	-0.038	0.000	0.000	0.000	0.000
371	X	371	VAL	0	-0.023	-0.021	12.263	-0.100	-0.100	0.000	0.000	0.000	0.000
372	X	372	ASN	0	-0.068	-0.032	12.335	-0.097	-0.097	0.000	0.000	0.000	0.000
373	X	373	GLU	-1	-0.854	-0.921	12.700	-0.463	-0.463	0.000	0.000	0.000	0.000
374	X	374	SER	0	-0.055	-0.033	11.294	-0.191	-0.191	0.000	0.000	0.000	0.000
375	X	375	LYS	1	0.833	0.901	8.180	0.664	0.664	0.000	0.000	0.000	0.000
376	X	376	ASP	-1	-0.825	-0.894	6.453	-3.200	-3.200	0.000	0.000	0.000	0.000
377	X	377	LEU	0	-0.073	-0.035	6.662	-0.352	-0.352	0.000	0.000	0.000	0.000
378	X	378	LYS	1	0.853	0.909	4.372	-0.457	-0.379	-0.001	-0.009	-0.068	0.000
379	X	379	LEU	0	0.018	0.024	9.434	0.142	0.142	0.000	0.000	0.000	0.000
380	X	380	VAL	0	-0.034	-0.019	10.170	0.078	0.078	0.000	0.000	0.000	0.000
381	X	381	THR	0	-0.024	-0.032	13.187	-0.035	-0.035	0.000	0.000	0.000	0.000
382	X	382	ALA	0	-0.003	-0.029	14.847	0.061	0.061	0.000	0.000	0.000	0.000
383	X	383	SER	0	0.014	0.007	16.312	0.050	0.050	0.000	0.000	0.000	0.000
384	X	384	GLU	-1	-0.688	-0.808	13.039	0.344	0.344	0.000	0.000	0.000	0.000
385	X	385	VAL	0	-0.052	-0.015	11.201	0.123	0.123	0.000	0.000	0.000	0.000
386	X	386	ILE	0	-0.013	-0.012	12.593	0.112	0.112	0.000	0.000	0.000	0.000
387	X	387	ASP	-1	-0.861	-0.919	15.480	0.451	0.451	0.000	0.000	0.000	0.000
388	X	388	THR	0	-0.087	-0.054	9.089	0.069	0.069	0.000	0.000	0.000	0.000
389	X	389	LEU	0	-0.084	-0.049	9.075	0.256	0.256	0.000	0.000	0.000	0.000
390	X	390	GLU	-1	-0.932	-0.953	10.682	1.317	1.317	0.000	0.000	0.000	0.000
391	X	391	GLU	-1	-0.846	-0.894	10.098	0.726	0.726	0.000	0.000	0.000	0.000
392	X	392	VAL	0	0.028	0.015	11.699	0.100	0.100	0.000	0.000	0.000	0.000
393	X	393	GLN	0	-0.030	-0.005	14.405	-0.040	-0.040	0.000	0.000	0.000	0.000
394	X	394	ILE	0	0.015	-0.001	16.505	-0.006	-0.006	0.000	0.000	0.000	0.000
395	X	395	ALA	0	-0.002	-0.008	20.083	-0.021	-0.021	0.000	0.000	0.000	0.000
396	X	396	THR	0	-0.008	-0.018	21.864	0.015	0.015	0.000	0.000	0.000	0.000
397	X	397	PRO	0	-0.012	0.007	23.276	-0.012	-0.012	0.000	0.000	0.000	0.000
398	X	398	ALA	0	0.030	0.018	24.622	-0.005	-0.005	0.000	0.000	0.000	0.000
399	X	399	ASP	-1	-0.843	-0.929	27.446	0.059	0.059	0.000	0.000	0.000	0.000
400	X	400	SER	0	-0.052	-0.028	27.372	-0.007	-0.007	0.000	0.000	0.000	0.000
401	X	401	SER	0	-0.049	-0.033	29.241	0.003	0.003	0.000	0.000	0.000	0.000
402	X	402	TRP	0	-0.026	-0.015	25.743	-0.001	-0.001	0.000	0.000	0.000	0.000
403	X	403	GLY	0	-0.022	-0.008	28.758	0.000	0.000	0.000	0.000	0.000	0.000
404	X	404	ALA	0	-0.022	-0.007	32.308	-0.006	-0.006	0.000	0.000	0.000	0.000
405	X	415	THR	0	0.018	-0.012	50.701	-0.001	-0.001	0.000	0.000	0.000	0.000
406	X	416	ASN	0	-0.029	-0.016	49.514	0.000	0.000	0.000	0.000	0.000	0.000
407	X	417	ASP	-1	-0.810	-0.888	50.632	0.007	0.007	0.000	0.000	0.000	0.000
408	X	418	TRP	0	0.013	0.006	51.620	0.002	0.002	0.000	0.000	0.000	0.000
409	X	419	ILE	0	-0.002	-0.010	48.282	0.001	0.001	0.000	0.000	0.000	0.000
410	X	420	TYR	0	0.048	0.022	44.417	0.001	0.001	0.000	0.000	0.000	0.000
411	X	421	ARG	1	0.941	0.973	49.376	-0.009	-0.009	0.000	0.000	0.000	0.000
412	X	422	HIS	0	0.010	0.009	52.553	0.001	0.001	0.000	0.000	0.000	0.000
413	X	423	LEU	0	0.016	-0.003	45.838	0.001	0.001	0.000	0.000	0.000	0.000
414	X	424	HIS	0	-0.001	0.031	49.199	0.002	0.002	0.000	0.000	0.000	0.000
415	X	425	GLU	-1	-0.846	-0.911	50.115	0.025	0.025	0.000	0.000	0.000	0.000
416	X	426	MET	0	-0.089	-0.034	49.602	0.000	0.000	0.000	0.000	0.000	0.000
417	X	427	ILE	0	-0.005	0.001	45.360	0.002	0.002	0.000	0.000	0.000	0.000
418	X	428	GLU	-1	-0.811	-0.903	48.956	0.034	0.034	0.000	0.000	0.000	0.000
419	X	429	ARG	1	0.823	0.896	51.382	-0.022	-0.022	0.000	0.000	0.000	0.000
420	X	430	MET	0	-0.036	-0.011	48.851	0.000	0.000	0.000	0.000	0.000	0.000
421	X	431	ILE	0	-0.015	0.002	46.719	0.002	0.002	0.000	0.000	0.000	0.000
422	X	432	ASP	-1	-0.851	-0.917	50.291	0.038	0.038	0.000	0.000	0.000	0.000
423	X	433	LEU	0	-0.061	-0.039	53.933	0.000	0.000	0.000	0.000	0.000	0.000
424	X	434	SER	0	-0.059	-0.044	50.117	0.001	0.001	0.000	0.000	0.000	0.000
425	X	435	LYS	1	0.899	0.949	48.148	-0.050	-0.050	0.000	0.000	0.000	0.000
426	X	436	LYS	1	0.883	0.955	53.108	-0.032	-0.032	0.000	0.000	0.000	0.000
427	X	437	TYR	0	-0.009	-0.017	55.494	-0.001	-0.001	0.000	0.000	0.000	0.000
428	X	438	TYR	0	0.029	0.033	48.330	0.001	0.001	0.000	0.000	0.000	0.000
429	X	439	ASN	0	-0.005	-0.007	53.250	0.003	0.003	0.000	0.000	0.000	0.000
430	X	440	SER	0	-0.014	0.006	55.846	-0.001	-0.001	0.000	0.000	0.000	0.000
431	X	441	SER	0	0.046	0.012	56.141	0.002	0.002	0.000	0.000	0.000	0.000
432	X	442	ASP	-1	-0.861	-0.910	58.318	0.032	0.032	0.000	0.000	0.000	0.000
433	X	443	PRO	0	0.048	0.006	56.858	0.001	0.001	0.000	0.000	0.000	0.000
434	X	444	LEU	0	-0.004	0.006	57.117	0.000	0.000	0.000	0.000	0.000	0.000
435	X	445	VAL	0	0.007	-0.012	57.313	0.000	0.000	0.000	0.000	0.000	0.000
436	X	446	GLU	-1	-0.846	-0.887	51.954	0.048	0.048	0.000	0.000	0.000	0.000
437	X	447	ARG	1	0.717	0.802	53.410	-0.029	-0.029	0.000	0.000	0.000	0.000
438	X	448	VAL	0	0.003	0.003	53.955	0.000	0.000	0.000	0.000	0.000	0.000
439	X	449	LEU	0	0.030	0.007	52.630	-0.001	-0.001	0.000	0.000	0.000	0.000
440	X	450	ASN	0	0.032	0.016	49.718	0.002	0.002	0.000	0.000	0.000	0.000
441	X	451	GLN	0	0.012	0.022	49.414	0.002	0.002	0.000	0.000	0.000	0.000
442	X	452	MET	0	-0.044	-0.016	50.887	-0.001	-0.001	0.000	0.000	0.000	0.000
443	X	453	LEU	0	0.043	0.020	44.942	-0.001	-0.001	0.000	0.000	0.000	0.000
444	X	454	ARG	1	0.833	0.917	46.196	-0.038	-0.038	0.000	0.000	0.000	0.000
445	X	455	GLH	0	-0.020	-0.035	46.724	-0.002	-0.002	0.000	0.000	0.000	0.000
446	X	456	LEU	0	0.018	0.009	45.958	-0.002	-0.002	0.000	0.000	0.000	0.000
447	X	457	PHE	0	0.067	0.011	41.293	-0.001	-0.001	0.000	0.000	0.000	0.000
448	X	458	LEU	0	-0.039	0.004	43.425	-0.001	-0.001	0.000	0.000	0.000	0.000
449	X	459	ALA	0	-0.018	-0.004	45.309	-0.004	-0.004	0.000	0.000	0.000	0.000
450	X	460	GLN	0	0.005	-0.007	42.155	-0.001	-0.001	0.000	0.000	0.000	0.000
451	X	461	SER	0	-0.052	-0.014	40.321	0.000	0.000	0.000	0.000	0.000	0.000
452	X	462	SER	0	0.028	0.004	36.743	-0.002	-0.002	0.000	0.000	0.000	0.000
453	X	463	ASH	0	0.035	0.009	38.304	-0.004	-0.004	0.000	0.000	0.000	0.000
454	X	464	TRP	0	-0.028	-0.027	40.532	-0.005	-0.005	0.000	0.000	0.000	0.000
455	X	465	ALA	0	-0.057	-0.022	41.870	-0.001	-0.001	0.000	0.000	0.000	0.000
456	X	466	PHE	0	-0.021	-0.021	36.109	-0.002	-0.002	0.000	0.000	0.000	0.000
457	X	467	ILE	0	-0.079	-0.019	38.724	0.001	0.001	0.000	0.000	0.000	0.000
458	X	468	MET	0	0.108	0.067	34.873	0.000	0.000	0.000	0.000	0.000	0.000
459	X	469	THR	0	-0.036	-0.021	37.563	-0.001	-0.001	0.000	0.000	0.000	0.000
460	X	470	THR	0	0.038	0.022	38.212	0.000	0.000	0.000	0.000	0.000	0.000
461	X	471	ARG	1	0.986	1.000	40.698	0.019	0.019	0.000	0.000	0.000	0.000
462	X	472	THR	0	-0.046	-0.020	43.817	0.002	0.002	0.000	0.000	0.000	0.000
463	X	473	DSN	0	0.055	0.029	44.594	0.002	0.002	0.000	0.000	0.000	0.000
464	X	474	DVA	0	0.027	-0.003	44.958	0.002	0.002	0.000	0.000	0.000	0.000
465	X	475	GLN	0	0.018	0.017	47.956	0.004	0.004	0.000	0.000	0.000	0.000
466	X	476	TYR	0	0.067	0.021	45.949	0.002	0.002	0.000	0.000	0.000	0.000
467	X	477	ALA	0	0.018	0.021	45.509	0.002	0.002	0.000	0.000	0.000	0.000
468	X	478	GLH	0	0.029	-0.005	47.175	0.003	0.003	0.000	0.000	0.000	0.000
469	X	479	ASN	0	-0.024	-0.012	49.753	0.002	0.002	0.000	0.000	0.000	0.000
470	X	480	ARG	1	0.882	0.956	46.560	-0.013	-0.013	0.000	0.000	0.000	0.000
471	X	481	THR	0	0.001	0.000	47.339	0.002	0.002	0.000	0.000	0.000	0.000
472	X	482	LYS	1	0.913	0.953	49.292	-0.001	-0.001	0.000	0.000	0.000	0.000
473	X	483	LEU	0	-0.006	0.016	52.130	0.001	0.001	0.000	0.000	0.000	0.000
474	X	484	HIS	1	0.805	0.909	47.532	-0.018	-0.018	0.000	0.000	0.000	0.000
475	X	485	ILE	0	0.033	0.012	50.824	0.001	0.001	0.000	0.000	0.000	0.000
476	X	486	LYS	1	0.876	0.929	53.099	-0.013	-0.013	0.000	0.000	0.000	0.000
477	X	487	ARG	1	0.827	0.908	52.259	-0.016	-0.016	0.000	0.000	0.000	0.000
478	X	488	PHE	0	0.030	0.013	51.022	0.001	0.001	0.000	0.000	0.000	0.000
479	X	489	LEU	0	-0.011	-0.013	54.345	0.001	0.001	0.000	0.000	0.000	0.000
480	X	490	ASN	0	-0.004	0.000	57.564	0.000	0.000	0.000	0.000	0.000	0.000
481	X	491	LEU	0	0.012	0.015	54.617	0.000	0.000	0.000	0.000	0.000	0.000
482	X	492	TYR	0	0.044	0.019	56.607	0.001	0.001	0.000	0.000	0.000	0.000
483	X	493	ASP	-1	-0.893	-0.961	58.570	0.019	0.019	0.000	0.000	0.000	0.000
484	X	494	GLN	0	-0.006	0.015	61.257	0.000	0.000	0.000	0.000	0.000	0.000
485	X	495	LEU	0	0.023	0.020	57.750	0.000	0.000	0.000	0.000	0.000	0.000
486	X	496	VAL	0	-0.047	-0.028	60.333	0.000	0.000	0.000	0.000	0.000	0.000
487	X	497	SER	0	-0.034	-0.023	63.016	-0.001	-0.001	0.000	0.000	0.000	0.000
488	X	498	GLY	0	0.008	0.023	65.140	-0.001	-0.001	0.000	0.000	0.000	0.000
489	X	499	ARG	1	0.835	0.919	65.208	-0.018	-0.018	0.000	0.000	0.000	0.000
490	X	500	ILE	0	-0.005	-0.021	61.324	-0.001	-0.001	0.000	0.000	0.000	0.000
491	X	501	ASP	-1	-0.859	-0.927	63.124	0.017	0.017	0.000	0.000	0.000	0.000
492	X	502	GLU	-1	-0.725	-0.868	61.386	0.027	0.027	0.000	0.000	0.000	0.000
493	X	503	GLU	-1	-0.837	-0.871	61.522	0.019	0.019	0.000	0.000	0.000	0.000
494	X	504	MET	0	-0.032	0.017	59.783	0.000	0.000	0.000	0.000	0.000	0.000
495	X	505	LEU	0	-0.057	-0.014	56.213	0.000	0.000	0.000	0.000	0.000	0.000
496	X	506	ARG	1	0.853	0.891	56.791	-0.021	-0.021	0.000	0.000	0.000	0.000
497	X	507	TYR	0	-0.057	-0.034	56.784	0.000	0.000	0.000	0.000	0.000	0.000
498	X	508	TYR	0	-0.030	-0.062	54.167	-0.001	-0.001	0.000	0.000	0.000	0.000
499	X	509	GLU	-1	-0.813	-0.895	52.461	0.031	0.031	0.000	0.000	0.000	0.000
500	X	510	TRP	0	0.003	0.017	52.030	0.001	0.001	0.000	0.000	0.000	0.000
501	X	511	THR	0	-0.019	-0.030	51.684	0.000	0.000	0.000	0.000	0.000	0.000
502	X	512	ASP	-1	-0.776	-0.875	49.032	0.019	0.019	0.000	0.000	0.000	0.000
503	X	513	ALA	0	0.055	0.024	48.541	0.002	0.002	0.000	0.000	0.000	0.000
504	X	514	ILE	0	-0.085	-0.032	41.248	0.002	0.002	0.000	0.000	0.000	0.000
505	X	515	PHE	0	0.033	0.024	39.371	0.002	0.002	0.000	0.000	0.000	0.000
506	X	516	PRO	0	0.043	0.018	44.278	0.000	0.000	0.000	0.000	0.000	0.000
507	X	517	GLU	-1	-0.766	-0.880	41.041	0.057	0.057	0.000	0.000	0.000	0.000
508	X	518	ILE	0	-0.083	-0.022	43.665	0.003	0.003	0.000	0.000	0.000	0.000
509	X	519	ASN	0	0.006	-0.025	45.315	-0.002	-0.002	0.000	0.000	0.000	0.000
510	X	520	PHE	0	0.035	0.000	46.415	0.003	0.003	0.000	0.000	0.000	0.000
511	X	521	ARG	1	0.789	0.882	48.163	-0.049	-0.049	0.000	0.000	0.000	0.000
512	X	522	VAL	0	-0.024	-0.014	42.571	0.002	0.002	0.000	0.000	0.000	0.000
513	X	523	MET	0	-0.045	-0.022	44.350	0.003	0.003	0.000	0.000	0.000	0.000
514	X	524	ALA	0	0.017	-0.008	46.477	-0.002	-0.002	0.000	0.000	0.000	0.000
515	X	525	ARG	1	0.808	0.911	38.146	-0.084	-0.084	0.000	0.000	0.000	0.000
516	X	526	ASP	-1	-0.859	-0.924	44.176	0.067	0.067	0.000	0.000	0.000	0.000
517	X	527	VAL	0	-0.087	-0.048	41.388	0.004	0.004	0.000	0.000	0.000	0.000
518	X	528	ILE	0	-0.004	0.013	38.182	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)