FMO DATABASE

FMODB ID: 9G6Q2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9016826.735759
FMO2-HF: Nuclear repulsion	8831334.297811
FMO2-HF: Total energy	-185492.437948
FMO2-MP2: Total energy	-186030.088621

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.
-3.497	2.553	1.347	-2.789	-4.607	0.008

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 : 0.005 / 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	-0.033	-0.027	3.890	-0.019	2.381	-0.012	-1.326	-1.062	0.004
4	A	4	LEU	0	0.052	0.023	5.854	0.101	0.101	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.031	0.010	8.258	0.212	0.212	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.840	-0.912	11.107	-1.026	-1.026	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.007	0.002	13.337	0.085	0.085	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.016	-0.014	17.131	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.066	0.045	20.627	0.024	0.024	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.857	0.897	22.243	0.096	0.096	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.771	-0.871	23.663	-0.180	-0.180	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.005	0.005	21.193	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.002	0.007	18.255	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.847	-0.914	19.772	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.829	0.890	21.013	0.222	0.222	0.000	0.000	0.000	0.000
16	A	16	TRP	0	0.053	0.024	11.756	0.050	0.050	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.019	-0.003	16.916	0.038	0.038	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.918	0.950	18.722	0.077	0.077	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.018	0.000	17.029	0.017	0.017	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.021	-0.012	12.954	0.015	0.015	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.064	-0.043	14.628	0.067	0.067	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.004	0.019	18.022	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.933	-0.962	20.185	0.126	0.126	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.064	-0.032	21.101	0.011	0.011	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.006	-0.003	23.973	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.015	-0.003	21.009	0.009	0.009	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.011	-0.001	25.100	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.066	0.041	27.870	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.030	-0.006	30.710	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.004	0.005	31.165	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.025	-0.035	27.523	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.058	-0.025	30.054	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.052	-0.077	26.616	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.028	0.010	25.366	0.012	0.012	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.032	0.011	23.371	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.053	0.025	19.382	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.038	-0.010	24.052	0.011	0.011	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.013	0.002	27.278	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.024	-0.016	29.674	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.011	-0.001	30.602	0.006	0.006	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.038	0.005	29.273	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.755	-0.883	32.111	0.114	0.114	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.069	-0.049	31.090	0.015	0.015	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.029	-0.013	34.788	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.017	0.010	31.734	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.045	-0.005	29.307	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.807	-0.867	35.036	0.099	0.099	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.040	-0.022	38.382	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.027	0.018	32.202	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.013	-0.004	36.388	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.801	0.869	37.396	-0.104	-0.104	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.064	-0.019	39.082	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.079	0.068	35.987	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.825	0.894	36.783	-0.136	-0.136	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.057	0.031	33.879	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.775	-0.913	34.824	0.123	0.123	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.032	-0.035	27.821	0.021	0.021	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.905	-0.944	30.544	0.223	0.223	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.794	0.899	32.642	-0.114	-0.114	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.793	-0.849	29.820	0.150	0.150	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.001	0.002	28.227	0.006	0.006	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.007	0.007	28.865	0.011	0.011	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.021	-0.022	30.179	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.004	-0.002	25.381	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.831	0.923	24.136	-0.300	-0.300	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.033	0.019	27.418	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.019	0.002	26.651	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.039	-0.004	22.318	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.778	-0.881	24.859	0.295	0.295	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.032	-0.006	26.980	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.051	-0.051	24.544	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.788	0.882	20.326	-0.373	-0.373	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.871	0.924	21.283	-0.266	-0.266	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.028	0.018	23.638	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.027	0.023	20.414	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.010	-0.006	22.394	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.052	0.007	17.541	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.041	0.029	18.471	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.048	0.019	19.658	-0.035	-0.035	0.000	0.000	0.000	0.000
80	A	80	CYS	0	-0.054	0.006	16.684	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.058	0.044	14.767	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.004	-0.004	15.320	-0.076	-0.076	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.029	-0.015	16.802	-0.058	-0.058	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.004	-0.009	11.760	-0.029	-0.029	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.015	0.013	11.545	-0.150	-0.150	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.824	0.892	9.188	1.491	1.491	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.867	-0.960	11.953	-0.670	-0.670	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.034	0.007	15.449	0.042	0.042	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.007	0.005	10.080	0.033	0.033	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.926	0.968	13.441	0.807	0.807	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.896	0.946	14.574	0.434	0.434	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.009	0.001	17.089	0.049	0.049	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.019	-0.020	12.033	0.049	0.049	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.069	-0.042	16.687	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	TRP	0	0.057	0.021	19.004	0.038	0.038	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.005	-0.011	19.092	0.044	0.044	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.833	-0.899	19.306	-0.275	-0.275	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.844	-0.911	22.208	-0.282	-0.282	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.064	-0.016	24.946	0.035	0.035	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.052	-0.024	23.908	0.022	0.022	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.035	-0.022	23.802	0.013	0.013	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.073	-0.053	27.743	0.012	0.012	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.954	-0.971	30.073	-0.098	-0.098	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.742	-0.853	30.053	-0.102	-0.102	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.018	0.004	31.641	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.150	-0.094	32.158	0.016	0.016	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.062	0.016	24.209	0.008	0.008	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.008	0.009	28.827	0.009	0.009	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.010	0.011	30.847	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	TRP	0	-0.025	-0.024	25.199	0.014	0.014	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.098	0.076	24.172	0.013	0.013	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.003	-0.010	28.006	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.043	-0.029	30.022	0.011	0.011	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.000	-0.001	24.050	0.009	0.009	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.816	-0.927	26.583	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.003	-0.001	30.117	0.015	0.015	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.020	0.014	30.637	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.810	0.928	25.655	-0.043	-0.043	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.852	0.933	30.533	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.005	0.005	34.295	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.020	-0.003	35.265	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.014	0.010	34.346	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.031	-0.039	36.372	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.022	-0.015	37.585	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.748	-0.861	38.123	-0.031	-0.031	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.033	0.023	34.046	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.031	-0.004	33.282	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	MET	0	0.004	-0.005	33.682	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.057	0.040	33.776	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.013	0.010	26.149	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.040	-0.042	29.678	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.054	-0.025	31.383	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.010	-0.016	27.557	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.004	0.009	26.295	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.048	-0.030	26.821	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.047	0.030	28.623	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	137	TRP	0	0.007	0.028	18.720	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.772	0.845	24.469	0.074	0.074	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.058	-0.026	25.602	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.012	-0.005	25.121	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.015	0.000	20.414	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.000	0.007	22.586	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.007	-0.036	19.757	0.007	0.007	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.009	0.001	23.662	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.089	-0.057	23.558	0.015	0.015	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.022	-0.009	22.423	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.730	-0.819	26.764	-0.026	-0.026	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.840	-0.937	25.096	-0.052	-0.052	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.024	0.003	23.268	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.008	0.020	25.805	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.006	-0.010	28.885	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.003	0.012	31.337	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.007	-0.012	34.295	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.002	0.007	37.749	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.012	-0.004	40.037	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.007	0.009	39.293	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.005	0.002	37.847	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.025	0.025	41.807	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.008	-0.005	44.898	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.021	0.014	38.428	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.010	0.011	43.782	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.025	-0.005	41.773	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.070	0.028	43.096	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.046	0.026	46.031	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.036	-0.025	46.385	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.018	0.012	41.247	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.018	0.004	45.055	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.037	0.019	47.059	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.049	0.025	42.185	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.024	0.010	41.454	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLN	0	0.004	-0.009	43.446	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.869	-0.938	44.665	0.054	0.054	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.023	0.006	36.899	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.012	0.007	41.648	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.868	0.933	43.761	-0.047	-0.047	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.811	-0.878	40.514	0.061	0.061	0.000	0.000	0.000	0.000
177	A	177	MET	0	-0.027	0.002	38.075	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.016	0.009	40.843	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.004	0.001	43.903	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.834	0.889	37.286	-0.070	-0.070	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.823	0.905	36.837	-0.030	-0.030	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.041	0.043	41.382	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.049	-0.015	43.362	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.008	-0.007	43.392	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.039	-0.001	40.189	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.809	0.911	41.731	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.863	0.898	41.758	-0.027	-0.027	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.038	0.018	43.472	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.023	0.008	45.793	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.025	0.002	48.247	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.803	-0.885	46.671	0.016	0.016	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.790	-0.861	44.402	0.024	0.024	0.000	0.000	0.000	0.000
193	A	193	HIS	0	0.007	-0.014	46.559	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.064	0.031	48.454	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.898	0.943	50.233	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	196	CYS	0	0.022	0.025	49.373	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	CYS	0	-0.012	0.023	51.501	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.036	-0.016	54.204	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.847	-0.910	54.294	0.012	0.012	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.010	0.003	52.941	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.061	-0.014	57.046	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.053	-0.031	58.965	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.015	0.022	60.298	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.012	-0.025	55.099	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.047	0.012	56.764	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.045	0.024	52.565	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.042	-0.016	51.901	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.008	-0.012	52.008	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.004	0.007	50.972	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.036	-0.028	46.434	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	PRO	0	0.055	0.041	47.584	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.016	-0.026	46.401	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	TRP	0	-0.078	-0.043	43.315	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	GLY	0	-0.023	-0.017	42.261	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.836	-0.921	42.398	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.003	0.010	45.439	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.806	-0.910	46.775	-0.020	-0.020	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.844	0.936	39.178	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.792	0.900	43.282	0.027	0.027	0.000	0.000	0.000	0.000
220	A	220	ASN	0	0.042	0.013	42.033	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	LYS	1	1.004	0.983	38.858	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.026	-0.017	40.590	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.017	0.014	43.262	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.007	0.008	44.647	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	MET	0	0.024	0.020	46.340	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.016	0.001	43.373	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.045	0.038	47.866	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	THR	0	0.007	-0.002	50.683	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.044	-0.030	48.587	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.031	-0.003	51.185	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.022	0.001	52.386	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.005	0.000	54.266	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.847	0.910	51.156	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.052	-0.026	55.328	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.869	0.924	57.782	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.946	-0.959	55.421	0.011	0.011	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.046	-0.025	55.024	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.018	-0.011	57.025	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.060	0.050	62.055	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	PRO	0	0.024	-0.011	63.716	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.018	0.005	65.980	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.014	-0.001	61.158	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	MET	0	0.002	0.009	60.883	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.013	0.015	63.430	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.946	0.982	63.661	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.001	-0.003	59.094	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	GLN	0	-0.033	-0.016	61.735	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	GLN	0	0.028	0.014	64.243	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.043	-0.014	60.698	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.029	0.005	61.084	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.898	-0.952	62.010	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.894	0.948	62.561	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.045	-0.022	56.954	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	GLY	0	-0.005	-0.004	62.018	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.952	-0.979	63.835	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	TRP	0	-0.006	-0.009	57.640	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.004	-0.010	61.596	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.786	0.869	62.270	0.010	0.010	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.034	-0.001	65.492	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	GLN	0	0.012	-0.003	59.185	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.925	-0.950	62.372	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.063	-0.022	56.735	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.045	-0.021	53.236	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.757	-0.872	54.213	-0.018	-0.018	0.000	0.000	0.000	0.000
265	A	265	GLN	0	0.060	0.042	56.301	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.039	-0.038	53.967	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.842	0.868	49.874	0.012	0.012	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.019	0.006	54.125	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	GLN	0	0.010	-0.002	57.578	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.796	-0.851	51.044	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	271	ILE	0	0.010	0.006	52.760	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	HIS	0	0.040	0.019	54.736	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.038	-0.025	56.712	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	VAL	0	0.005	0.008	51.242	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.013	0.013	54.566	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.009	0.003	56.579	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.862	0.916	53.208	0.016	0.016	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.044	-0.046	53.883	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ILE	0	-0.021	-0.015	55.921	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.006	0.014	59.460	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.844	-0.918	54.632	-0.014	-0.014	0.000	0.000	0.000	0.000
282	A	282	SER	0	0.037	0.025	56.546	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	THR	0	-0.077	-0.024	57.558	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.046	-0.016	55.546	0.000	0.000	0.000	0.000	0.000	0.000
285	A	292	PHE	0	-0.014	-0.011	41.856	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	293	LYS	1	0.981	0.989	41.935	0.034	0.034	0.000	0.000	0.000	0.000
287	A	294	ASN	0	-0.040	-0.021	38.142	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	295	GLN	0	-0.040	-0.015	35.387	0.009	0.009	0.000	0.000	0.000	0.000
289	A	296	ILE	0	0.003	-0.018	35.073	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	297	ALA	0	0.009	0.010	34.055	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	298	GLN	0	-0.035	-0.020	30.742	0.004	0.004	0.000	0.000	0.000	0.000
292	A	299	ILE	0	0.054	0.030	25.750	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	300	ASP	-1	-0.734	-0.827	24.821	-0.076	-0.076	0.000	0.000	0.000	0.000
294	A	301	SER	0	-0.022	-0.040	22.733	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	302	VAL	0	0.014	0.030	19.844	0.003	0.003	0.000	0.000	0.000	0.000
296	A	303	PHE	0	0.005	0.011	20.130	-0.016	-0.016	0.000	0.000	0.000	0.000
297	A	304	SER	0	0.000	-0.010	21.437	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	305	SER	0	-0.009	-0.019	17.235	0.013	0.013	0.000	0.000	0.000	0.000
299	A	306	TYR	0	0.002	-0.016	15.259	-0.033	-0.033	0.000	0.000	0.000	0.000
300	A	307	TYR	0	0.009	-0.003	17.482	-0.020	-0.020	0.000	0.000	0.000	0.000
301	A	308	TRP	0	-0.061	-0.065	18.465	0.003	0.003	0.000	0.000	0.000	0.000
302	A	309	MET	0	-0.013	-0.004	12.782	0.007	0.007	0.000	0.000	0.000	0.000
303	A	310	TRP	0	-0.032	-0.022	14.570	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	311	ARG	1	0.857	0.927	16.618	0.065	0.065	0.000	0.000	0.000	0.000
305	A	312	ALA	0	-0.072	-0.031	14.568	0.023	0.023	0.000	0.000	0.000	0.000
306	A	313	GLY	0	0.013	0.004	14.350	0.026	0.026	0.000	0.000	0.000	0.000
307	A	314	ILE	0	-0.057	-0.025	9.108	-0.050	-0.050	0.000	0.000	0.000	0.000
308	A	315	THR	0	0.000	-0.004	8.333	0.005	0.005	0.000	0.000	0.000	0.000
309	A	316	PRO	0	0.008	-0.022	8.447	-0.169	-0.169	0.000	0.000	0.000	0.000
310	A	317	GLU	-1	-0.860	-0.889	5.403	-1.906	-1.906	0.000	0.000	0.000	0.000
311	A	318	SER	0	-0.005	-0.025	3.910	-1.809	-1.744	0.000	-0.062	-0.003	0.000
312	A	319	PHE	0	0.004	-0.001	5.480	0.541	0.541	0.000	0.000	0.000	0.000
313	A	320	PRO	0	0.013	0.000	2.439	-0.024	0.924	0.328	-0.409	-0.866	0.000
314	A	321	LEU	0	0.042	0.027	2.981	-0.404	0.813	0.452	-0.471	-1.199	0.003
315	A	322	LEU	0	-0.028	-0.008	5.194	0.266	0.313	-0.001	-0.002	-0.043	0.000
316	A	323	SER	0	0.000	0.001	7.293	0.170	0.170	0.000	0.000	0.000	0.000
317	A	324	ASP	-1	-0.770	-0.859	5.293	3.690	3.690	0.000	0.000	0.000	0.000
318	A	325	PHE	0	-0.035	-0.017	8.477	-0.108	-0.108	0.000	0.000	0.000	0.000
319	A	326	LEU	0	-0.028	-0.021	10.942	-0.074	-0.074	0.000	0.000	0.000	0.000
320	A	327	PHE	0	0.025	0.010	11.156	-0.080	-0.080	0.000	0.000	0.000	0.000
321	A	328	GLU	-1	-0.899	-0.956	11.111	1.156	1.156	0.000	0.000	0.000	0.000
322	A	329	LEU	0	-0.080	-0.039	13.842	-0.115	-0.115	0.000	0.000	0.000	0.000
323	A	330	GLY	0	0.030	0.017	16.135	-0.066	-0.066	0.000	0.000	0.000	0.000
324	A	331	GLN	0	-0.036	-0.016	15.443	-0.114	-0.114	0.000	0.000	0.000	0.000
325	A	332	ASN	0	-0.024	-0.027	18.555	-0.090	-0.090	0.000	0.000	0.000	0.000
326	A	333	ALA	0	0.049	0.038	21.318	-0.010	-0.010	0.000	0.000	0.000	0.000
327	A	334	ARG	1	0.788	0.889	19.889	-0.281	-0.281	0.000	0.000	0.000	0.000
328	A	335	GLY	0	0.073	0.032	22.665	-0.035	-0.035	0.000	0.000	0.000	0.000
329	A	336	SER	0	0.029	0.013	23.424	0.030	0.030	0.000	0.000	0.000	0.000
330	A	337	ALA	0	0.044	0.015	23.474	0.012	0.012	0.000	0.000	0.000	0.000
331	A	338	LYN	0	0.063	0.042	21.544	0.008	0.008	0.000	0.000	0.000	0.000
332	A	339	ILE	0	0.030	0.037	18.603	0.048	0.048	0.000	0.000	0.000	0.000
333	A	340	ILE	0	0.016	0.005	18.759	0.030	0.030	0.000	0.000	0.000	0.000
334	A	341	LYS	1	0.855	0.908	20.057	-0.317	-0.317	0.000	0.000	0.000	0.000
335	A	342	THR	0	-0.003	-0.008	14.845	0.030	0.030	0.000	0.000	0.000	0.000
336	A	343	LEU	0	0.009	0.008	13.964	0.060	0.060	0.000	0.000	0.000	0.000
337	A	344	ASP	-1	-0.882	-0.926	15.688	0.290	0.290	0.000	0.000	0.000	0.000
338	A	345	ARG	1	0.843	0.903	17.124	-0.363	-0.363	0.000	0.000	0.000	0.000
339	A	346	ILE	0	-0.001	0.019	10.912	0.038	0.038	0.000	0.000	0.000	0.000
340	A	347	GLY	0	-0.021	-0.001	12.071	0.109	0.109	0.000	0.000	0.000	0.000
341	A	348	LEU	0	0.023	0.023	7.799	-0.028	-0.028	0.000	0.000	0.000	0.000
342	A	349	LYS	1	0.909	0.945	10.485	0.311	0.311	0.000	0.000	0.000	0.000
343	A	350	TRP	0	0.085	0.042	7.551	-0.042	-0.042	0.000	0.000	0.000	0.000
344	A	351	SER	0	-0.019	-0.024	12.507	-0.014	-0.014	0.000	0.000	0.000	0.000
345	A	352	LYS	1	0.950	0.966	14.025	-0.218	-0.218	0.000	0.000	0.000	0.000
346	A	353	PRO	0	0.001	0.003	15.436	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	354	LEU	0	0.042	0.017	14.187	-0.010	-0.010	0.000	0.000	0.000	0.000
348	A	355	VAL	0	-0.022	-0.016	17.352	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	356	ASN	0	-0.062	-0.023	20.058	-0.026	-0.026	0.000	0.000	0.000	0.000
350	A	357	LEU	0	0.060	0.036	18.827	-0.010	-0.010	0.000	0.000	0.000	0.000
351	A	358	PHE	0	-0.006	0.019	18.963	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	359	ALA	0	0.061	0.021	23.992	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	360	ASP	-1	-0.826	-0.879	25.591	0.129	0.129	0.000	0.000	0.000	0.000
354	A	361	SER	0	0.010	0.011	28.587	0.000	0.000	0.000	0.000	0.000	0.000
355	A	362	THR	0	-0.050	-0.041	30.235	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	363	PHE	0	0.003	0.011	31.647	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	364	LYS	1	0.878	0.922	33.347	-0.067	-0.067	0.000	0.000	0.000	0.000
358	A	365	MET	0	-0.009	0.020	36.502	0.000	0.000	0.000	0.000	0.000	0.000
359	A	366	GLY	0	0.059	0.027	35.628	0.004	0.004	0.000	0.000	0.000	0.000
360	A	367	ARG	1	0.886	0.908	30.260	-0.090	-0.090	0.000	0.000	0.000	0.000
361	A	368	ILE	0	-0.034	0.006	32.762	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	369	HIS	0	-0.062	-0.037	34.912	-0.010	-0.010	0.000	0.000	0.000	0.000
363	A	370	MET	0	-0.051	-0.009	29.228	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	371	HIS	0	0.017	-0.002	29.383	0.004	0.004	0.000	0.000	0.000	0.000
365	A	372	PRO	0	0.007	-0.002	28.601	0.007	0.007	0.000	0.000	0.000	0.000
366	A	373	ALA	0	0.033	0.028	25.568	0.001	0.001	0.000	0.000	0.000	0.000
367	A	374	ILE	0	-0.042	-0.002	25.137	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	375	LEU	0	0.045	0.027	19.203	0.011	0.011	0.000	0.000	0.000	0.000
369	A	376	THR	0	0.004	-0.018	23.424	0.005	0.005	0.000	0.000	0.000	0.000
370	A	377	THR	0	-0.027	-0.053	21.669	0.008	0.008	0.000	0.000	0.000	0.000
371	A	378	GLY	0	0.026	0.024	22.029	0.019	0.019	0.000	0.000	0.000	0.000
372	A	379	ARG	1	0.780	0.867	23.004	-0.037	-0.037	0.000	0.000	0.000	0.000
373	A	380	LEU	0	0.058	0.027	16.797	-0.018	-0.018	0.000	0.000	0.000	0.000
374	A	381	ASN	0	-0.027	-0.028	18.373	0.032	0.032	0.000	0.000	0.000	0.000
375	A	382	GLU	-1	-0.780	-0.846	20.428	0.045	0.045	0.000	0.000	0.000	0.000
376	A	383	MET	0	0.022	0.015	14.825	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	384	GLY	0	0.044	0.016	15.691	-0.007	-0.007	0.000	0.000	0.000	0.000
378	A	385	LEU	0	-0.032	-0.004	16.596	0.010	0.010	0.000	0.000	0.000	0.000
379	A	386	CYS	0	-0.093	-0.010	16.525	-0.019	-0.019	0.000	0.000	0.000	0.000
380	A	387	PHE	0	0.027	-0.011	11.479	-0.065	-0.065	0.000	0.000	0.000	0.000
381	A	388	GLY	0	0.042	0.037	11.684	0.047	0.047	0.000	0.000	0.000	0.000
382	A	389	ILE	0	-0.054	-0.014	13.784	0.075	0.075	0.000	0.000	0.000	0.000
383	A	390	ILE	0	-0.002	-0.005	10.958	0.045	0.045	0.000	0.000	0.000	0.000
384	A	391	PRO	0	-0.010	0.027	7.921	-0.182	-0.182	0.000	0.000	0.000	0.000
385	A	392	ALA	0	0.012	-0.017	6.759	0.207	0.207	0.000	0.000	0.000	0.000
386	A	393	SER	0	-0.025	-0.027	2.775	-2.071	-1.156	0.578	-0.461	-1.032	0.001
387	A	394	HIS	1	0.793	0.873	4.075	-2.720	-2.262	0.002	-0.058	-0.402	0.000
388	A	395	PRO	0	0.066	0.046	7.422	-0.115	-0.115	0.000	0.000	0.000	0.000
389	A	396	GLU	-1	-0.764	-0.909	10.160	0.513	0.513	0.000	0.000	0.000	0.000
390	A	397	SER	0	-0.049	-0.024	10.310	0.028	0.028	0.000	0.000	0.000	0.000
391	A	398	ALA	0	0.031	0.014	12.857	-0.025	-0.025	0.000	0.000	0.000	0.000
392	A	399	VAL	0	0.006	0.014	15.045	-0.053	-0.053	0.000	0.000	0.000	0.000
393	A	400	ASN	0	-0.038	-0.027	14.823	-0.084	-0.084	0.000	0.000	0.000	0.000
394	A	401	GLY	0	-0.007	0.010	17.734	-0.046	-0.046	0.000	0.000	0.000	0.000
395	A	402	SER	0	-0.014	-0.019	16.214	0.064	0.064	0.000	0.000	0.000	0.000
396	A	403	GLY	0	-0.003	0.010	18.503	-0.052	-0.052	0.000	0.000	0.000	0.000
397	A	404	PHE	0	-0.005	0.026	16.659	-0.010	-0.010	0.000	0.000	0.000	0.000
398	A	405	ALA	0	0.052	0.017	21.967	-0.021	-0.021	0.000	0.000	0.000	0.000
399	A	406	LYS	1	0.838	0.905	24.530	-0.060	-0.060	0.000	0.000	0.000	0.000
400	A	407	ASN	0	0.019	0.002	21.109	-0.036	-0.036	0.000	0.000	0.000	0.000
401	A	408	ILE	0	0.015	0.006	25.096	-0.009	-0.009	0.000	0.000	0.000	0.000
402	A	409	LEU	0	-0.050	-0.021	27.826	-0.007	-0.007	0.000	0.000	0.000	0.000
403	A	410	ASN	0	-0.029	-0.017	25.781	-0.024	-0.024	0.000	0.000	0.000	0.000
404	A	411	VAL	0	-0.032	0.002	28.539	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	412	ARG	1	0.806	0.870	30.898	-0.043	-0.043	0.000	0.000	0.000	0.000
406	A	413	THR	0	0.002	-0.014	34.199	0.005	0.005	0.000	0.000	0.000	0.000
407	A	414	ASP	-1	-0.813	-0.863	37.453	0.030	0.030	0.000	0.000	0.000	0.000
408	A	415	GLY	0	0.046	0.016	39.573	0.005	0.005	0.000	0.000	0.000	0.000
409	A	416	MET	0	0.001	-0.011	40.487	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	417	ASN	0	-0.033	-0.015	38.275	0.008	0.008	0.000	0.000	0.000	0.000
411	A	418	PRO	0	0.059	0.023	34.632	0.003	0.003	0.000	0.000	0.000	0.000
412	A	419	SER	0	-0.001	0.006	32.739	0.008	0.008	0.000	0.000	0.000	0.000
413	A	420	ALA	0	0.015	-0.007	34.642	0.005	0.005	0.000	0.000	0.000	0.000
414	A	421	GLN	0	-0.050	-0.025	37.149	0.007	0.007	0.000	0.000	0.000	0.000
415	A	422	LEU	0	0.028	0.019	30.977	0.004	0.004	0.000	0.000	0.000	0.000
416	A	423	ILE	0	-0.025	-0.014	32.900	0.006	0.006	0.000	0.000	0.000	0.000
417	A	424	VAL	0	0.008	-0.007	35.550	0.002	0.002	0.000	0.000	0.000	0.000
418	A	425	GLN	0	0.020	0.017	36.309	0.004	0.004	0.000	0.000	0.000	0.000
419	A	426	LEU	0	-0.023	-0.007	30.981	0.005	0.005	0.000	0.000	0.000	0.000
420	A	427	PHE	0	0.009	0.001	34.906	0.003	0.003	0.000	0.000	0.000	0.000
421	A	428	ASP	-1	-0.841	-0.931	37.591	0.080	0.080	0.000	0.000	0.000	0.000
422	A	429	ILE	0	-0.053	-0.024	34.225	0.002	0.002	0.000	0.000	0.000	0.000
423	A	430	GLN	0	-0.014	-0.001	34.359	0.005	0.005	0.000	0.000	0.000	0.000
424	A	431	ARG	1	0.843	0.918	36.360	-0.066	-0.066	0.000	0.000	0.000	0.000
425	A	432	GLN	0	-0.037	-0.009	40.048	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	433	SER	0	-0.012	-0.011	36.332	0.001	0.001	0.000	0.000	0.000	0.000
427	A	434	ARG	1	0.901	0.952	38.353	-0.087	-0.087	0.000	0.000	0.000	0.000
428	A	435	THR	0	-0.031	-0.020	34.102	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	436	LEU	0	-0.015	-0.008	37.267	-0.008	-0.008	0.000	0.000	0.000	0.000
430	A	437	SER	0	-0.085	-0.058	32.169	-0.007	-0.007	0.000	0.000	0.000	0.000
431	A	438	ASP	-1	-0.827	-0.921	32.974	0.068	0.068	0.000	0.000	0.000	0.000
432	A	439	LEU	0	-0.010	-0.010	30.444	0.003	0.003	0.000	0.000	0.000	0.000
433	A	440	ASP	-1	-0.795	-0.889	28.455	0.069	0.069	0.000	0.000	0.000	0.000
434	A	441	VAL	0	-0.024	-0.003	25.279	-0.005	-0.005	0.000	0.000	0.000	0.000
435	A	442	VAL	0	-0.006	-0.012	25.231	0.001	0.001	0.000	0.000	0.000	0.000
436	A	443	SER	0	-0.017	-0.009	28.413	0.005	0.005	0.000	0.000	0.000	0.000
437	A	444	SER	0	0.070	0.011	32.238	-0.008	-0.008	0.000	0.000	0.000	0.000
438	A	445	GLU	-1	-0.745	-0.827	33.869	0.073	0.073	0.000	0.000	0.000	0.000
439	A	446	HIS	0	-0.009	-0.003	29.777	-0.011	-0.011	0.000	0.000	0.000	0.000
440	A	447	LEU	0	-0.011	-0.018	28.033	-0.009	-0.009	0.000	0.000	0.000	0.000
441	A	448	PHE	0	0.046	0.011	31.896	-0.007	-0.007	0.000	0.000	0.000	0.000
442	A	449	HIS	0	0.038	0.014	35.020	-0.004	-0.004	0.000	0.000	0.000	0.000
443	A	450	GLN	0	0.010	0.007	29.752	-0.016	-0.016	0.000	0.000	0.000	0.000
444	A	451	ILE	0	0.041	0.027	32.974	-0.007	-0.007	0.000	0.000	0.000	0.000
445	A	452	LEU	0	-0.016	0.004	34.663	-0.006	-0.006	0.000	0.000	0.000	0.000
446	A	453	VAL	0	-0.071	-0.043	34.431	-0.006	-0.006	0.000	0.000	0.000	0.000
447	A	454	GLY	0	0.012	0.002	35.900	-0.007	-0.007	0.000	0.000	0.000	0.000
448	A	455	LYS	1	0.785	0.909	27.949	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	456	ARG	1	0.881	0.945	31.342	0.015	0.015	0.000	0.000	0.000	0.000
450	A	457	THR	0	-0.019	-0.031	25.635	0.007	0.007	0.000	0.000	0.000	0.000
451	A	458	ALA	0	0.017	0.001	23.703	-0.005	-0.005	0.000	0.000	0.000	0.000
452	A	459	TYR	0	-0.004	-0.022	19.104	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	460	GLN	0	0.010	0.018	24.302	-0.012	-0.012	0.000	0.000	0.000	0.000
454	A	461	ASN	0	-0.007	-0.015	27.928	0.014	0.014	0.000	0.000	0.000	0.000
455	A	462	ALA	0	0.075	0.017	29.311	0.001	0.001	0.000	0.000	0.000	0.000
456	A	463	PHE	0	0.017	0.013	32.462	0.005	0.005	0.000	0.000	0.000	0.000
457	A	464	GLN	0	0.006	-0.002	34.212	0.004	0.004	0.000	0.000	0.000	0.000
458	A	465	VAL	0	0.002	0.026	35.752	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	466	LYS	1	0.777	0.901	38.303	0.035	0.035	0.000	0.000	0.000	0.000
460	A	467	GLY	0	0.072	0.033	41.926	0.002	0.002	0.000	0.000	0.000	0.000
461	A	468	ASN	0	-0.050	-0.048	42.023	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	469	ALA	0	0.030	0.011	39.185	0.001	0.001	0.000	0.000	0.000	0.000
463	A	470	THR	0	0.012	0.004	41.129	0.003	0.003	0.000	0.000	0.000	0.000
464	A	471	ASP	-1	-0.884	-0.936	43.213	0.013	0.013	0.000	0.000	0.000	0.000
465	A	472	THR	0	-0.070	-0.036	43.025	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	473	LYS	1	0.915	0.957	45.460	-0.011	-0.011	0.000	0.000	0.000	0.000
467	A	474	ILE	0	0.004	-0.003	43.636	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	475	VAL	0	-0.043	-0.024	46.802	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	476	GLY	0	0.050	0.020	47.284	0.003	0.003	0.000	0.000	0.000	0.000
470	A	477	PHE	0	-0.047	-0.018	43.902	-0.003	-0.003	0.000	0.000	0.000	0.000
471	A	478	ASP	-1	-0.851	-0.927	49.003	0.040	0.040	0.000	0.000	0.000	0.000
472	A	479	PRO	0	-0.028	-0.030	49.428	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	480	PRO	0	-0.011	0.016	50.663	-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)