FMO DATABASE

FMODB ID: LJ2R9

Calculation Name: 4XZ8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XZ8

Chain ID: A

ChEMBL ID:

UniProt ID: J3S7E7

Base Structure: X-ray

Registration Date: 2023-06-20

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	473
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8991633.216487
FMO2-HF: Nuclear repulsion	8806141.762756
FMO2-HF: Total energy	-185491.453731
FMO2-MP2: Total energy	-186029.021139

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(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.
-2.796	3.514	1.566	-2.998	-4.876	0.01

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 : 0 / q_Mulliken : 0.008 / q_NPA : -0.003

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	ASN	0	-0.011	-0.018	3.796	-0.625	2.027	-0.023	-1.382	-1.247	0.005
4	A	4	LEU	0	0.020	0.017	5.754	0.195	0.195	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.028	0.011	8.131	0.247	0.247	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.845	-0.907	11.041	-0.952	-0.952	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.010	-0.002	13.228	0.092	0.092	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.004	0.005	17.016	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.060	0.029	20.439	0.028	0.028	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.872	0.913	22.041	0.102	0.102	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.788	-0.882	23.828	-0.161	-0.161	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.008	0.006	20.941	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.019	0.000	18.485	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.849	-0.918	19.673	-0.055	-0.055	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.839	0.893	21.107	0.182	0.182	0.000	0.000	0.000	0.000
16	A	16	TRP	0	0.045	0.014	11.795	0.038	0.038	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.013	-0.007	16.898	0.036	0.036	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.919	0.957	18.820	0.052	0.052	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.019	0.003	16.978	0.020	0.020	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.003	0.000	12.868	0.030	0.030	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.073	-0.051	14.633	0.055	0.055	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.002	0.024	17.823	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.920	-0.960	20.843	0.142	0.142	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.069	-0.036	20.847	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.004	0.001	23.619	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.030	-0.013	21.215	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.023	0.006	25.257	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.032	0.019	28.176	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.021	-0.005	30.661	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.013	0.002	30.899	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.022	-0.004	27.239	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.070	-0.039	30.130	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.036	-0.067	26.664	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.002	0.008	25.663	0.010	0.010	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.010	-0.019	23.452	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.059	0.027	19.264	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.047	-0.011	23.962	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.006	-0.003	27.045	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.014	-0.018	29.818	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.011	-0.010	30.668	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.017	0.024	29.305	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.815	-0.918	31.963	0.083	0.083	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.026	-0.024	30.993	0.011	0.011	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.011	0.007	34.639	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.007	0.003	32.125	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.036	-0.018	29.508	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.806	-0.871	35.285	0.066	0.066	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.026	-0.016	38.602	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.005	0.003	31.858	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.005	0.010	36.591	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.832	0.887	37.456	-0.073	-0.073	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.081	-0.028	38.866	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.102	0.073	35.997	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.827	0.902	37.270	-0.099	-0.099	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.035	0.006	34.359	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.772	-0.905	34.628	0.077	0.077	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.051	-0.034	27.851	0.015	0.015	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.910	-0.958	30.689	0.163	0.163	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.817	0.915	32.641	-0.077	-0.077	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.837	-0.910	29.564	0.096	0.096	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.006	0.003	28.227	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.009	0.012	28.939	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.014	-0.025	30.519	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.007	0.011	25.354	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.891	0.939	24.898	-0.217	-0.217	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.036	0.028	27.495	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.009	0.005	26.459	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.046	-0.015	22.123	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.807	-0.882	24.772	0.217	0.217	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.018	-0.004	26.920	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.069	-0.053	24.583	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.835	0.896	20.907	-0.269	-0.269	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.870	0.923	21.326	-0.217	-0.217	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.026	0.018	23.600	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.028	0.024	20.532	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.004	-0.002	22.458	0.008	0.008	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.054	0.016	17.653	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.043	0.025	18.532	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.039	0.016	19.613	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	80	CYS	0	-0.027	0.014	16.642	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.039	0.027	14.866	-0.055	-0.055	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.002	-0.004	15.392	-0.077	-0.077	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.027	-0.012	16.545	-0.046	-0.046	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.027	-0.012	11.607	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.044	0.026	11.612	-0.138	-0.138	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.801	0.867	9.185	1.316	1.316	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.881	-0.965	12.154	-0.627	-0.627	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.043	0.007	15.557	0.043	0.043	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.024	0.017	10.517	0.034	0.034	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.940	0.975	13.672	0.803	0.803	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.915	0.956	14.681	0.443	0.443	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.008	-0.005	17.200	0.051	0.051	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.021	-0.032	12.116	0.046	0.046	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.056	-0.028	16.769	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	TRP	0	0.059	0.022	18.986	0.037	0.037	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.019	-0.019	19.366	0.044	0.044	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.842	-0.908	19.140	-0.316	-0.316	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.844	-0.908	22.173	-0.283	-0.283	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.060	-0.006	25.109	0.039	0.039	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.039	-0.018	23.967	0.022	0.022	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.027	-0.006	24.190	0.016	0.016	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.090	-0.068	27.886	0.015	0.015	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.960	-0.975	29.895	-0.110	-0.110	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.809	-0.905	29.977	-0.125	-0.125	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.031	0.004	31.689	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.110	-0.061	32.326	0.014	0.014	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.037	0.012	24.265	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.032	0.012	28.954	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.036	-0.002	30.991	0.009	0.009	0.000	0.000	0.000	0.000
110	A	110	TRP	0	-0.026	-0.030	25.399	0.011	0.011	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.091	0.072	24.147	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	GLN	0	0.004	0.001	27.865	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.065	-0.037	29.915	0.013	0.013	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.012	-0.008	24.578	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.868	-0.958	27.088	-0.041	-0.041	0.000	0.000	0.000	0.000
116	A	116	GLN	0	0.002	-0.001	30.383	0.013	0.013	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.009	0.018	30.791	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.851	0.953	25.905	0.021	0.021	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.866	0.935	30.941	0.019	0.019	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.004	-0.001	34.623	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.024	-0.006	35.122	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.003	0.017	34.333	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.030	-0.040	36.353	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.015	0.003	37.746	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.771	-0.875	38.120	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.041	0.032	34.229	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.019	-0.002	33.405	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.011	-0.013	33.858	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.050	0.033	33.862	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.005	-0.001	26.047	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.034	-0.041	29.880	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.058	-0.031	31.476	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.011	-0.002	27.807	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.012	0.014	26.638	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.046	-0.032	27.201	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.048	0.027	28.705	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	137	TRP	0	0.015	0.030	19.023	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.777	0.845	24.725	0.124	0.124	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.058	-0.023	25.834	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.025	-0.007	25.146	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.008	0.002	20.821	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.004	0.013	22.764	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.013	-0.050	19.680	0.008	0.008	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.014	-0.004	23.729	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.072	-0.039	23.941	0.019	0.019	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.039	-0.018	22.514	0.008	0.008	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.731	-0.829	26.849	-0.053	-0.053	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.867	-0.947	25.225	-0.080	-0.080	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.034	-0.008	23.214	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.011	0.018	25.823	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.006	-0.002	29.154	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.009	0.004	31.221	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.021	-0.024	34.188	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.004	-0.001	37.710	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.005	0.002	40.136	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.000	0.009	39.196	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.001	0.007	38.103	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.021	0.030	42.025	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.000	0.004	45.368	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.041	0.020	38.447	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.009	0.004	43.662	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.043	-0.014	41.896	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.088	0.034	43.072	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.064	0.030	45.977	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.028	-0.022	46.345	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.003	0.006	41.265	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.018	0.006	44.995	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.045	0.016	47.035	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.052	0.020	42.308	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.032	0.015	41.506	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	GLN	0	0.010	-0.003	43.562	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.900	-0.961	44.483	0.030	0.030	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.022	0.012	37.060	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.001	0.006	41.849	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.929	0.985	43.626	-0.023	-0.023	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.820	-0.892	40.695	0.027	0.027	0.000	0.000	0.000	0.000
177	A	177	MET	0	-0.052	-0.011	38.345	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.014	-0.018	41.160	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.038	-0.020	44.154	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.835	0.912	37.255	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.870	0.940	36.452	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.026	0.040	41.293	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.096	-0.035	42.796	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.004	-0.009	42.536	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.036	-0.021	39.962	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.867	0.958	41.767	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.839	0.898	42.152	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.034	0.018	43.743	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.050	0.014	45.577	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.034	-0.012	48.064	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.828	-0.917	46.778	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.804	-0.869	44.304	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	HIS	0	0.033	-0.007	46.526	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.029	0.019	48.520	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.945	0.965	50.770	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	CYS	0	0.013	0.027	49.679	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	CYS	0	0.003	0.028	51.800	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.069	-0.032	54.364	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.861	-0.929	54.115	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.002	0.009	53.242	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.040	-0.007	57.240	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.043	-0.017	59.245	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.056	-0.026	61.154	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	ASN	0	0.001	-0.021	55.383	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.075	0.027	57.000	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.039	0.023	53.046	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.036	-0.013	52.433	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.025	-0.020	52.083	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.016	0.003	51.049	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.068	-0.040	46.725	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	PRO	0	0.060	0.049	47.542	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.005	-0.018	46.684	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	TRP	0	-0.106	-0.059	43.676	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	GLY	0	-0.024	-0.019	42.802	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.856	-0.924	42.414	-0.036	-0.036	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.020	0.004	45.369	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.891	-0.959	46.987	-0.036	-0.036	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.883	0.961	39.307	0.029	0.029	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.855	0.923	43.655	0.046	0.046	0.000	0.000	0.000	0.000
220	A	220	ASN	0	0.024	-0.010	42.388	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	LYS	1	1.011	0.986	39.110	0.019	0.019	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.042	-0.030	40.753	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.034	0.026	43.270	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.006	0.013	44.684	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	MET	0	0.000	0.023	46.560	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.014	0.012	43.636	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.056	0.039	48.100	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	THR	0	0.009	0.004	50.899	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.032	-0.024	48.995	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.006	-0.009	51.463	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.016	-0.004	52.582	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.032	-0.010	54.472	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.898	0.939	51.213	0.006	0.006	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.030	-0.010	55.403	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.882	0.939	58.092	0.012	0.012	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.967	-0.977	55.981	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.048	-0.018	55.406	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.047	-0.028	57.245	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.070	0.043	62.310	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	PRO	0	0.044	-0.003	63.987	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.011	0.007	66.130	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.013	-0.023	61.578	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	MET	0	0.022	0.010	61.083	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.005	0.006	63.779	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.936	0.969	64.114	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.003	0.007	59.629	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	GLN	0	0.002	-0.002	62.164	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	GLN	0	0.032	0.027	64.553	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.033	0.000	60.834	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.015	-0.004	61.413	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.895	-0.954	62.374	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.943	0.971	63.323	0.008	0.008	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.049	-0.022	57.199	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.020	0.008	62.189	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.977	-0.987	63.706	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	256	TRP	0	-0.038	-0.030	57.835	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.023	-0.001	61.685	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.778	0.879	62.413	0.020	0.020	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.008	0.003	65.330	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.059	-0.004	59.644	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.860	-0.945	62.513	-0.015	-0.015	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.108	-0.050	56.746	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.029	-0.011	53.407	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.752	-0.866	54.120	-0.028	-0.028	0.000	0.000	0.000	0.000
265	A	265	GLN	0	0.062	0.026	56.138	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.037	-0.030	54.171	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.889	0.896	49.687	0.027	0.027	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.016	0.010	54.358	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	GLN	0	0.016	-0.003	57.705	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.794	-0.852	50.792	-0.030	-0.030	0.000	0.000	0.000	0.000
271	A	271	ILE	0	0.015	0.003	52.919	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	HIS	0	0.045	0.021	55.032	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.023	-0.008	56.974	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	VAL	0	0.002	0.005	51.621	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.006	0.006	54.924	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.011	0.005	56.783	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.872	0.944	53.341	0.029	0.029	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.060	-0.058	54.059	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.002	-0.006	56.032	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.023	0.004	59.458	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.902	-0.956	55.468	-0.027	-0.027	0.000	0.000	0.000	0.000
282	A	282	SER	0	0.016	0.018	56.633	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	THR	0	-0.064	-0.031	57.698	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.004	0.013	55.642	0.000	0.000	0.000	0.000	0.000	0.000
285	A	292	PHE	0	0.000	-0.007	42.563	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	293	LYS	1	1.001	1.007	42.034	0.053	0.053	0.000	0.000	0.000	0.000
287	A	294	ASN	0	-0.055	-0.033	38.143	0.001	0.001	0.000	0.000	0.000	0.000
288	A	295	GLN	0	-0.021	-0.009	35.428	0.007	0.007	0.000	0.000	0.000	0.000
289	A	296	ILE	0	0.015	-0.007	35.117	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	297	ALA	0	0.004	0.008	34.246	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	298	GLN	0	-0.053	-0.028	30.961	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	299	ILE	0	0.049	0.024	25.836	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	300	ASP	-1	-0.753	-0.833	24.996	-0.131	-0.131	0.000	0.000	0.000	0.000
294	A	301	SER	0	-0.018	-0.043	22.646	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	302	VAL	0	0.027	0.030	19.801	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	303	PHE	0	0.023	0.014	20.251	-0.023	-0.023	0.000	0.000	0.000	0.000
297	A	304	SER	0	0.018	0.001	21.816	-0.018	-0.018	0.000	0.000	0.000	0.000
298	A	305	SER	0	-0.018	-0.023	17.451	0.006	0.006	0.000	0.000	0.000	0.000
299	A	306	TYR	0	-0.003	-0.016	15.460	-0.049	-0.049	0.000	0.000	0.000	0.000
300	A	307	TYR	0	0.002	0.002	17.868	-0.022	-0.022	0.000	0.000	0.000	0.000
301	A	308	TRP	0	-0.057	-0.056	18.484	0.000	0.000	0.000	0.000	0.000	0.000
302	A	309	MET	0	-0.012	0.002	12.965	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	310	TRP	0	-0.026	-0.021	14.582	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	311	ARG	1	0.876	0.947	16.692	0.142	0.142	0.000	0.000	0.000	0.000
305	A	312	ALA	0	-0.088	-0.038	14.839	0.028	0.028	0.000	0.000	0.000	0.000
306	A	313	GLY	0	-0.013	-0.012	14.181	0.013	0.013	0.000	0.000	0.000	0.000
307	A	314	ILE	0	-0.060	-0.021	9.142	-0.061	-0.061	0.000	0.000	0.000	0.000
308	A	315	THR	0	0.022	0.015	8.914	-0.052	-0.052	0.000	0.000	0.000	0.000
309	A	316	PRO	0	0.040	-0.019	8.804	-0.197	-0.197	0.000	0.000	0.000	0.000
310	A	317	GLU	-1	-0.944	-0.961	5.573	-1.911	-1.911	0.000	0.000	0.000	0.000
311	A	318	SER	0	-0.028	-0.004	4.304	-1.420	-1.443	-0.001	-0.019	0.044	0.000
312	A	319	PHE	0	0.013	-0.002	5.517	0.160	0.160	0.000	0.000	0.000	0.000
313	A	320	PRO	0	0.021	-0.001	2.410	0.026	1.043	0.406	-0.535	-0.888	0.002
314	A	321	LEU	0	0.039	0.022	2.931	-0.593	0.687	0.597	-0.492	-1.385	0.003
315	A	322	LEU	0	-0.033	-0.007	4.940	0.481	0.537	-0.001	-0.003	-0.052	0.000
316	A	323	SER	0	-0.003	0.001	7.185	0.265	0.265	0.000	0.000	0.000	0.000
317	A	324	ASP	-1	-0.791	-0.888	5.453	2.496	2.496	0.000	0.000	0.000	0.000
318	A	325	PHE	0	-0.015	-0.007	8.125	0.093	0.093	0.000	0.000	0.000	0.000
319	A	326	LEU	0	-0.039	-0.028	10.504	0.001	0.001	0.000	0.000	0.000	0.000
320	A	327	PHE	0	0.028	0.004	11.033	-0.017	-0.017	0.000	0.000	0.000	0.000
321	A	328	GLU	-1	-0.888	-0.945	11.017	0.938	0.938	0.000	0.000	0.000	0.000
322	A	329	LEU	0	-0.068	-0.031	13.692	-0.070	-0.070	0.000	0.000	0.000	0.000
323	A	330	GLY	0	0.003	0.008	15.969	-0.032	-0.032	0.000	0.000	0.000	0.000
324	A	331	GLN	0	-0.033	-0.012	15.354	-0.056	-0.056	0.000	0.000	0.000	0.000
325	A	332	ASN	0	-0.043	-0.024	18.265	-0.061	-0.061	0.000	0.000	0.000	0.000
326	A	333	ALA	0	0.014	0.020	20.942	-0.014	-0.014	0.000	0.000	0.000	0.000
327	A	334	ARG	1	0.849	0.913	19.651	-0.173	-0.173	0.000	0.000	0.000	0.000
328	A	335	GLY	0	0.059	0.017	22.499	-0.016	-0.016	0.000	0.000	0.000	0.000
329	A	336	SER	0	-0.007	0.010	23.191	0.022	0.022	0.000	0.000	0.000	0.000
330	A	337	ALA	0	0.043	0.020	23.634	0.003	0.003	0.000	0.000	0.000	0.000
331	A	338	LYN	0	0.092	0.048	21.714	0.004	0.004	0.000	0.000	0.000	0.000
332	A	339	ILE	0	0.009	0.021	18.361	0.035	0.035	0.000	0.000	0.000	0.000
333	A	340	ILE	0	0.015	0.004	18.754	0.018	0.018	0.000	0.000	0.000	0.000
334	A	341	LYS	1	0.861	0.920	20.565	-0.242	-0.242	0.000	0.000	0.000	0.000
335	A	342	THR	0	-0.012	-0.024	14.842	0.028	0.028	0.000	0.000	0.000	0.000
336	A	343	LEU	0	0.004	0.002	14.068	0.041	0.041	0.000	0.000	0.000	0.000
337	A	344	ASP	-1	-0.896	-0.926	15.884	0.188	0.188	0.000	0.000	0.000	0.000
338	A	345	ARG	1	0.793	0.888	17.235	-0.263	-0.263	0.000	0.000	0.000	0.000
339	A	346	ILE	0	0.019	0.013	10.991	0.058	0.058	0.000	0.000	0.000	0.000
340	A	347	GLY	0	-0.024	-0.001	12.173	0.089	0.089	0.000	0.000	0.000	0.000
341	A	348	LEU	0	0.053	0.043	7.642	-0.007	-0.007	0.000	0.000	0.000	0.000
342	A	349	LYS	1	0.975	0.976	10.388	0.280	0.280	0.000	0.000	0.000	0.000
343	A	350	TRP	0	0.072	0.032	7.719	0.025	0.025	0.000	0.000	0.000	0.000
344	A	351	SER	0	-0.063	-0.034	12.684	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	352	LYS	1	1.039	1.003	14.161	-0.061	-0.061	0.000	0.000	0.000	0.000
346	A	353	PRO	0	-0.032	-0.022	15.510	0.002	0.002	0.000	0.000	0.000	0.000
347	A	354	LEU	0	0.067	0.042	14.517	-0.008	-0.008	0.000	0.000	0.000	0.000
348	A	355	VAL	0	-0.004	-0.006	17.686	0.002	0.002	0.000	0.000	0.000	0.000
349	A	356	ASN	0	-0.074	-0.028	20.202	-0.015	-0.015	0.000	0.000	0.000	0.000
350	A	357	LEU	0	0.052	0.031	19.256	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	358	PHE	0	-0.029	0.000	18.816	0.003	0.003	0.000	0.000	0.000	0.000
352	A	359	ALA	0	0.082	0.029	24.147	0.000	0.000	0.000	0.000	0.000	0.000
353	A	360	ASP	-1	-0.838	-0.885	25.847	0.053	0.053	0.000	0.000	0.000	0.000
354	A	361	SER	0	0.011	0.001	28.795	0.003	0.003	0.000	0.000	0.000	0.000
355	A	362	THR	0	-0.022	-0.024	30.458	0.001	0.001	0.000	0.000	0.000	0.000
356	A	363	PHE	0	-0.009	0.012	31.841	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	364	LYS	1	0.862	0.917	33.611	-0.026	-0.026	0.000	0.000	0.000	0.000
358	A	365	MET	0	-0.017	0.013	36.786	0.001	0.001	0.000	0.000	0.000	0.000
359	A	366	GLY	0	0.061	0.033	36.084	0.002	0.002	0.000	0.000	0.000	0.000
360	A	367	ARG	1	0.965	0.965	30.204	-0.036	-0.036	0.000	0.000	0.000	0.000
361	A	368	ILE	0	-0.019	0.001	32.858	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	369	HIS	0	-0.059	-0.039	34.763	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	370	MET	0	-0.058	-0.009	29.429	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	371	HIS	0	0.029	0.003	29.331	0.002	0.002	0.000	0.000	0.000	0.000
365	A	372	PRO	0	0.038	0.018	28.368	0.003	0.003	0.000	0.000	0.000	0.000
366	A	373	ALA	0	0.031	0.037	25.546	-0.006	-0.006	0.000	0.000	0.000	0.000
367	A	374	ILE	0	-0.050	-0.005	25.051	-0.008	-0.008	0.000	0.000	0.000	0.000
368	A	375	LEU	0	0.045	0.029	19.256	0.009	0.009	0.000	0.000	0.000	0.000
369	A	376	THR	0	-0.018	-0.028	23.480	0.009	0.009	0.000	0.000	0.000	0.000
370	A	377	THR	0	-0.005	-0.047	21.854	0.002	0.002	0.000	0.000	0.000	0.000
371	A	378	GLY	0	0.029	0.023	22.197	0.011	0.011	0.000	0.000	0.000	0.000
372	A	379	ARG	1	0.792	0.886	23.181	0.021	0.021	0.000	0.000	0.000	0.000
373	A	380	LEU	0	0.046	0.023	16.991	-0.022	-0.022	0.000	0.000	0.000	0.000
374	A	381	ASN	0	-0.052	-0.041	18.517	0.018	0.018	0.000	0.000	0.000	0.000
375	A	382	GLU	-1	-0.774	-0.850	20.722	-0.034	-0.034	0.000	0.000	0.000	0.000
376	A	383	MET	0	0.007	-0.001	14.916	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	384	GLY	0	0.036	0.021	15.748	-0.031	-0.031	0.000	0.000	0.000	0.000
378	A	385	LEU	0	-0.023	0.001	16.534	0.003	0.003	0.000	0.000	0.000	0.000
379	A	386	CYS	0	-0.079	0.007	16.418	-0.006	-0.006	0.000	0.000	0.000	0.000
380	A	387	PHE	0	0.020	-0.015	11.426	-0.055	-0.055	0.000	0.000	0.000	0.000
381	A	388	GLY	0	0.056	0.038	11.597	-0.008	-0.008	0.000	0.000	0.000	0.000
382	A	389	ILE	0	-0.055	-0.014	13.696	0.089	0.089	0.000	0.000	0.000	0.000
383	A	390	ILE	0	0.000	-0.015	11.147	0.074	0.074	0.000	0.000	0.000	0.000
384	A	391	PRO	0	-0.013	0.025	8.240	-0.189	-0.189	0.000	0.000	0.000	0.000
385	A	392	ALA	0	0.038	-0.004	6.531	0.149	0.149	0.000	0.000	0.000	0.000
386	A	393	SER	0	-0.014	-0.001	2.641	-1.584	-0.623	0.589	-0.537	-1.013	0.000
387	A	394	HIS	1	0.811	0.879	4.138	-1.582	-1.215	-0.001	-0.030	-0.335	0.000
388	A	395	PRO	0	0.052	0.036	7.189	-0.127	-0.127	0.000	0.000	0.000	0.000
389	A	396	GLU	-1	-0.785	-0.912	10.148	0.551	0.551	0.000	0.000	0.000	0.000
390	A	397	SER	0	-0.067	-0.027	10.896	0.056	0.056	0.000	0.000	0.000	0.000
391	A	398	ALA	0	0.059	0.030	12.943	-0.029	-0.029	0.000	0.000	0.000	0.000
392	A	399	VAL	0	0.012	0.024	14.947	-0.047	-0.047	0.000	0.000	0.000	0.000
393	A	400	ASN	0	-0.022	-0.020	15.056	-0.069	-0.069	0.000	0.000	0.000	0.000
394	A	401	GLY	0	-0.063	-0.027	18.016	-0.028	-0.028	0.000	0.000	0.000	0.000
395	A	402	SER	0	-0.014	-0.008	16.057	0.050	0.050	0.000	0.000	0.000	0.000
396	A	403	GLY	0	-0.002	0.011	18.689	-0.042	-0.042	0.000	0.000	0.000	0.000
397	A	404	PHE	0	0.007	0.021	16.462	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	405	ALA	0	0.049	0.016	21.866	-0.012	-0.012	0.000	0.000	0.000	0.000
399	A	406	LYS	1	0.841	0.905	24.531	0.017	0.017	0.000	0.000	0.000	0.000
400	A	407	ASN	0	0.022	0.005	21.048	-0.034	-0.034	0.000	0.000	0.000	0.000
401	A	408	ILE	0	0.004	0.003	24.841	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	409	LEU	0	-0.054	-0.023	27.506	-0.004	-0.004	0.000	0.000	0.000	0.000
403	A	410	ASN	0	-0.030	-0.022	25.701	-0.017	-0.017	0.000	0.000	0.000	0.000
404	A	411	VAL	0	-0.019	0.009	28.591	0.002	0.002	0.000	0.000	0.000	0.000
405	A	412	ARG	1	0.793	0.867	31.027	-0.019	-0.019	0.000	0.000	0.000	0.000
406	A	413	THR	0	0.007	-0.013	34.282	0.004	0.004	0.000	0.000	0.000	0.000
407	A	414	ASP	-1	-0.815	-0.865	37.399	0.009	0.009	0.000	0.000	0.000	0.000
408	A	415	GLY	0	0.054	0.023	39.400	0.004	0.004	0.000	0.000	0.000	0.000
409	A	416	MET	0	0.007	-0.005	40.707	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	417	ASN	0	-0.020	-0.005	38.392	0.005	0.005	0.000	0.000	0.000	0.000
411	A	418	PRO	0	0.062	0.029	34.517	0.003	0.003	0.000	0.000	0.000	0.000
412	A	419	SER	0	0.015	0.017	33.295	0.006	0.006	0.000	0.000	0.000	0.000
413	A	420	ALA	0	0.016	0.000	35.023	0.003	0.003	0.000	0.000	0.000	0.000
414	A	421	GLN	0	-0.034	-0.028	37.587	0.006	0.006	0.000	0.000	0.000	0.000
415	A	422	LEU	0	0.014	0.011	31.343	0.004	0.004	0.000	0.000	0.000	0.000
416	A	423	ILE	0	-0.015	-0.015	32.881	0.004	0.004	0.000	0.000	0.000	0.000
417	A	424	VAL	0	0.010	-0.012	35.526	0.001	0.001	0.000	0.000	0.000	0.000
418	A	425	GLN	0	0.022	0.025	36.226	0.004	0.004	0.000	0.000	0.000	0.000
419	A	426	LEU	0	-0.029	-0.018	30.876	0.005	0.005	0.000	0.000	0.000	0.000
420	A	427	PHE	0	-0.009	-0.010	34.771	0.001	0.001	0.000	0.000	0.000	0.000
421	A	428	ASP	-1	-0.858	-0.934	37.497	0.050	0.050	0.000	0.000	0.000	0.000
422	A	429	ILE	0	-0.049	-0.023	33.979	0.003	0.003	0.000	0.000	0.000	0.000
423	A	430	GLN	0	0.012	0.015	34.562	0.003	0.003	0.000	0.000	0.000	0.000
424	A	431	ARG	1	0.840	0.919	36.163	-0.036	-0.036	0.000	0.000	0.000	0.000
425	A	432	GLN	0	-0.065	-0.030	39.603	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	433	SER	0	-0.037	-0.010	35.964	0.002	0.002	0.000	0.000	0.000	0.000
427	A	434	ARG	1	0.905	0.948	37.948	-0.054	-0.054	0.000	0.000	0.000	0.000
428	A	435	THR	0	0.027	0.028	34.313	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	436	LEU	0	-0.012	-0.005	37.272	-0.006	-0.006	0.000	0.000	0.000	0.000
430	A	437	SER	0	-0.082	-0.041	32.412	-0.007	-0.007	0.000	0.000	0.000	0.000
431	A	438	ASP	-1	-0.848	-0.935	33.123	0.022	0.022	0.000	0.000	0.000	0.000
432	A	439	LEU	0	-0.021	-0.019	30.292	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	440	ASP	-1	-0.821	-0.914	28.955	0.004	0.004	0.000	0.000	0.000	0.000
434	A	441	VAL	0	-0.024	0.007	25.407	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	442	VAL	0	-0.005	-0.018	25.341	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	443	SER	0	-0.034	-0.012	28.429	0.006	0.006	0.000	0.000	0.000	0.000
437	A	444	SER	0	0.082	0.009	32.220	-0.008	-0.008	0.000	0.000	0.000	0.000
438	A	445	GLU	-1	-0.754	-0.845	33.933	0.031	0.031	0.000	0.000	0.000	0.000
439	A	446	HIS	0	0.010	0.006	29.878	-0.011	-0.011	0.000	0.000	0.000	0.000
440	A	447	LEU	0	0.004	-0.007	28.107	-0.008	-0.008	0.000	0.000	0.000	0.000
441	A	448	PHE	0	0.040	0.013	31.930	-0.006	-0.006	0.000	0.000	0.000	0.000
442	A	449	HIS	0	0.046	0.011	35.043	-0.004	-0.004	0.000	0.000	0.000	0.000
443	A	450	GLN	0	0.003	0.013	29.822	-0.015	-0.015	0.000	0.000	0.000	0.000
444	A	451	ILE	0	0.041	0.017	32.746	-0.006	-0.006	0.000	0.000	0.000	0.000
445	A	452	LEU	0	-0.034	-0.003	34.528	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	453	VAL	0	-0.055	-0.037	34.852	-0.003	-0.003	0.000	0.000	0.000	0.000
447	A	454	GLY	0	0.011	0.005	35.852	-0.005	-0.005	0.000	0.000	0.000	0.000
448	A	455	LYS	1	0.794	0.918	28.124	0.048	0.048	0.000	0.000	0.000	0.000
449	A	456	ARG	1	0.898	0.954	31.210	0.039	0.039	0.000	0.000	0.000	0.000
450	A	457	THR	0	-0.013	-0.014	25.609	0.005	0.005	0.000	0.000	0.000	0.000
451	A	458	ALA	0	0.008	-0.002	23.564	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	459	TYR	0	-0.028	-0.044	19.307	0.002	0.002	0.000	0.000	0.000	0.000
453	A	460	GLN	0	0.029	0.031	24.351	-0.009	-0.009	0.000	0.000	0.000	0.000
454	A	461	ASN	0	-0.035	-0.030	27.923	0.013	0.013	0.000	0.000	0.000	0.000
455	A	462	ALA	0	0.061	0.011	29.464	0.002	0.002	0.000	0.000	0.000	0.000
456	A	463	PHE	0	0.045	0.026	32.512	0.007	0.007	0.000	0.000	0.000	0.000
457	A	464	GLN	0	-0.023	-0.015	34.126	0.005	0.005	0.000	0.000	0.000	0.000
458	A	465	VAL	0	0.028	0.026	35.767	0.001	0.001	0.000	0.000	0.000	0.000
459	A	466	LYS	1	0.817	0.923	38.288	0.054	0.054	0.000	0.000	0.000	0.000
460	A	467	GLY	0	0.057	0.019	41.927	0.002	0.002	0.000	0.000	0.000	0.000
461	A	468	ASN	0	-0.043	-0.044	41.938	-0.003	-0.003	0.000	0.000	0.000	0.000
462	A	469	ALA	0	0.040	0.018	39.268	0.002	0.002	0.000	0.000	0.000	0.000
463	A	470	THR	0	-0.005	-0.012	41.290	0.002	0.002	0.000	0.000	0.000	0.000
464	A	471	ASP	-1	-0.875	-0.929	43.335	-0.008	-0.008	0.000	0.000	0.000	0.000
465	A	472	THR	0	-0.073	-0.036	43.101	0.001	0.001	0.000	0.000	0.000	0.000
466	A	473	LYS	1	0.890	0.945	45.532	0.004	0.004	0.000	0.000	0.000	0.000
467	A	474	ILE	0	-0.007	-0.012	43.878	0.000	0.000	0.000	0.000	0.000	0.000
468	A	475	VAL	0	-0.034	-0.019	46.975	0.000	0.000	0.000	0.000	0.000	0.000
469	A	476	GLY	0	0.045	0.020	47.428	0.001	0.001	0.000	0.000	0.000	0.000
470	A	477	PHE	0	-0.056	-0.020	44.015	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	478	ASP	-1	-0.863	-0.935	49.203	0.023	0.023	0.000	0.000	0.000	0.000
472	A	479	PRO	0	-0.037	-0.033	49.569	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	480	PRO	0	0.002	0.015	50.519	-0.001	-0.001	0.000	0.000	0.000	0.000

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