FMO DATABASE

FMODB ID: M994Z

Calculation Name: 4GKL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GKL

Chain ID: A

ChEMBL ID:

UniProt ID: B5ARZ9

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptH
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	422
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8487573.026682
FMO2-HF: Nuclear repulsion	8312006.855707
FMO2-HF: Total energy	-175566.170974
FMO2-MP2: Total energy	-176078.625962

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.
-5.658	-2.02	12.924	-4.4	-12.165	-0.021

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 : 0.052 / q_NPA : 0.033

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	LEU	0	0.072	0.022	1.928	-3.143	-1.623	6.241	-2.558	-5.203	-0.003
4	A	4	LYS	1	0.912	0.961	3.972	1.817	2.103	0.004	-0.032	-0.258	0.000
5	A	5	ASN	0	-0.045	-0.034	4.131	0.337	0.505	-0.001	-0.016	-0.152	0.000
6	A	6	LEU	0	-0.027	0.024	2.402	-0.287	-0.332	1.639	-0.301	-1.294	-0.003
7	A	7	ILE	0	-0.031	-0.037	5.709	0.474	0.474	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.023	0.009	7.798	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.004	-0.001	10.401	0.167	0.167	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.750	-0.843	13.077	-0.527	-0.527	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.000	-0.005	15.322	0.055	0.055	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.047	-0.001	17.270	0.010	0.010	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.038	0.006	18.983	0.024	0.024	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.900	0.938	20.790	0.184	0.184	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.026	0.021	23.722	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.041	-0.051	18.936	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.044	0.035	24.103	0.024	0.024	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.019	0.019	25.855	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.910	-0.952	28.370	-0.103	-0.103	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.999	0.984	28.715	0.093	0.093	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.025	0.007	28.237	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.878	0.924	26.381	0.080	0.080	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.857	0.941	23.523	0.164	0.164	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.038	0.013	17.518	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.008	0.008	20.445	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.053	-0.044	22.096	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.047	0.007	16.341	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.940	-0.970	17.616	-0.171	-0.171	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.920	0.952	18.431	0.128	0.128	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.759	-0.805	18.716	-0.366	-0.366	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.028	0.027	13.125	-0.052	-0.052	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.889	-0.937	15.630	-0.249	-0.249	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.760	0.847	17.857	0.358	0.358	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.011	-0.013	14.199	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.947	0.968	9.981	0.700	0.700	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.047	-0.013	14.186	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.070	-0.033	16.318	0.048	0.048	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.011	-0.025	13.350	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.021	0.001	10.995	-0.144	-0.144	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.041	-0.041	5.967	-0.038	-0.038	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.034	0.031	5.645	-0.509	-0.509	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.021	0.013	7.675	0.195	0.195	0.000	0.000	0.000	0.000
43	A	43	TRP	0	-0.074	-0.061	10.370	-0.077	-0.077	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.028	-0.008	11.959	0.078	0.078	0.000	0.000	0.000	0.000
45	A	45	MET	0	0.007	0.013	14.967	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.003	0.004	18.016	0.011	0.011	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.002	0.003	17.673	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.019	-0.001	20.185	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.013	0.012	23.401	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.039	0.038	27.127	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.005	-0.011	28.830	0.012	0.012	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.081	-0.050	31.791	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.905	-0.963	35.226	-0.054	-0.054	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.039	0.011	36.046	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.758	0.894	32.489	0.088	0.088	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.855	0.950	30.750	0.146	0.146	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.029	0.007	33.431	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.010	-0.010	35.179	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.042	-0.022	29.952	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.039	0.014	31.060	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.009	0.008	27.072	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.020	0.008	23.080	0.012	0.012	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.013	-0.017	19.922	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.007	0.026	24.532	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.019	0.013	22.058	0.009	0.009	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.944	0.990	26.367	0.077	0.077	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.850	-0.957	26.893	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.044	0.000	22.017	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	TYR	0	0.025	0.015	22.009	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.927	-0.961	23.912	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.022	-0.026	20.190	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.859	-0.926	23.671	-0.103	-0.103	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.047	0.020	25.681	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.034	-0.029	27.923	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.064	-0.027	21.848	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.009	-0.008	23.923	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.004	0.004	24.824	0.011	0.011	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.949	0.962	21.751	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.033	0.016	20.975	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.911	-0.978	21.424	-0.076	-0.076	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.033	0.022	14.514	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.923	0.967	16.903	-0.135	-0.135	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.879	0.945	17.089	0.054	0.054	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.031	0.019	13.902	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.027	0.013	11.784	-0.056	-0.056	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.883	0.955	12.206	-0.187	-0.187	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.884	0.948	14.180	0.147	0.147	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.008	-0.019	10.624	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.007	-0.022	8.136	0.045	0.045	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.906	-0.917	10.564	0.021	0.021	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.050	-0.027	12.487	0.022	0.022	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.100	-0.054	8.932	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.147	-0.051	7.324	-0.325	-0.325	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.001	-0.004	2.717	-4.092	-2.458	3.002	-1.133	-3.503	-0.015
95	A	95	VAL	0	-0.002	-0.021	6.121	0.076	0.076	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.022	-0.002	6.095	0.039	0.039	0.000	0.000	0.000	0.000
97	A	97	MET	0	0.022	0.017	9.856	0.061	0.061	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.742	-0.855	13.464	-0.430	-0.430	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.014	-0.010	15.441	0.073	0.073	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.003	0.003	17.412	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.041	0.017	18.857	0.022	0.022	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.007	0.016	22.293	0.027	0.027	0.000	0.000	0.000	0.000
103	A	103	HIS	1	0.911	0.954	24.647	0.163	0.163	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.004	0.025	26.027	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.009	0.006	28.308	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.021	0.022	30.739	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.792	-0.890	33.923	-0.058	-0.058	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.074	-0.069	27.373	0.014	0.014	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.004	-0.007	29.975	0.006	0.006	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.041	-0.026	27.431	0.010	0.010	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.034	0.028	32.084	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.845	0.945	34.805	0.035	0.035	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.915	0.948	32.986	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	114	HIS	1	0.909	0.962	32.298	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.086	0.045	34.365	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.858	-0.953	35.169	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	TRP	0	-0.017	0.002	28.883	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.023	0.006	30.176	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.024	-0.011	32.476	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.908	0.968	34.946	0.011	0.011	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.881	-0.935	38.543	-0.037	-0.037	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.984	-1.003	41.482	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.016	-0.003	44.935	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.003	0.007	42.422	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.029	-0.024	40.925	0.005	0.005	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.042	-0.021	35.428	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.054	0.023	36.182	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.894	0.980	30.190	0.117	0.117	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.939	0.962	33.181	0.070	0.070	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.025	-0.016	32.330	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.024	0.017	34.997	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.804	-0.929	33.887	-0.131	-0.131	0.000	0.000	0.000	0.000
133	A	133	TRP	0	-0.055	-0.014	29.801	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.004	-0.017	32.893	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.886	-0.942	31.033	-0.119	-0.119	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.037	-0.028	28.662	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.000	0.016	31.139	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.841	-0.951	29.876	-0.104	-0.104	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.021	-0.016	26.314	0.011	0.011	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.818	-0.861	29.559	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.055	-0.071	23.530	0.015	0.015	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.124	-0.115	28.568	0.009	0.009	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.037	0.014	30.690	0.018	0.018	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.021	-0.004	28.732	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.889	-0.954	28.191	0.064	0.064	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.027	0.005	26.563	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.795	0.887	23.868	-0.035	-0.035	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.927	-0.966	23.619	0.140	0.140	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.018	-0.010	24.371	0.012	0.012	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.017	-0.005	21.520	0.006	0.006	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.009	0.006	18.468	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.002	-0.001	19.346	0.058	0.058	0.000	0.000	0.000	0.000
153	A	153	MET	0	-0.045	0.010	19.381	0.013	0.013	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.009	-0.015	15.897	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.931	0.964	15.979	-0.388	-0.388	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.042	0.044	17.059	0.020	0.020	0.000	0.000	0.000	0.000
157	A	157	TRP	0	0.017	-0.009	15.622	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.035	-0.012	11.942	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.894	-0.971	13.957	0.431	0.431	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.952	-0.969	16.453	0.158	0.158	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.138	-0.090	15.464	-0.024	-0.024	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.823	-0.910	11.210	0.439	0.439	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.015	-0.002	10.244	-0.041	-0.041	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.777	-0.877	4.969	-0.372	-0.372	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.013	-0.005	6.402	0.161	0.161	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.054	-0.013	8.111	0.066	0.066	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.840	0.922	10.875	0.341	0.341	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.052	-0.015	12.804	0.075	0.075	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.878	-0.942	15.787	-0.288	-0.288	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.024	-0.026	17.502	0.031	0.031	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.034	0.031	20.384	0.022	0.022	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.007	0.002	23.750	0.013	0.013	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.005	-0.001	26.160	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.019	0.007	21.828	0.017	0.017	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.002	0.020	24.028	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.035	0.004	17.751	0.005	0.005	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.785	-0.906	19.697	0.012	0.012	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.013	0.005	20.150	0.038	0.038	0.000	0.000	0.000	0.000
179	A	179	TRP	0	0.076	0.017	16.682	0.026	0.026	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.006	-0.009	15.320	0.037	0.037	0.000	0.000	0.000	0.000
181	A	181	GLN	0	0.011	0.012	16.793	0.048	0.048	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.011	-0.004	16.308	0.053	0.053	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.831	0.902	8.287	-0.159	-0.159	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.949	0.982	13.659	-0.163	-0.163	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.059	-0.038	16.104	0.079	0.079	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.011	-0.009	13.404	0.034	0.034	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.844	-0.900	9.976	0.937	0.937	0.000	0.000	0.000	0.000
188	A	188	PRO	0	-0.091	-0.047	10.854	0.281	0.281	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.083	-0.009	13.325	0.010	0.010	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.867	0.914	7.519	-0.541	-0.541	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.808	0.902	4.139	-1.607	-1.329	0.001	-0.047	-0.233	0.000
192	A	192	LEU	0	0.003	0.009	6.102	0.521	0.521	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.013	-0.018	2.179	-0.273	-0.476	2.038	-0.313	-1.522	0.000
194	A	194	TRP	0	0.019	0.020	5.663	-0.062	-0.062	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.000	-0.008	7.269	-0.136	-0.136	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.009	0.008	10.640	0.119	0.119	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.893	-0.951	14.399	-0.420	-0.420	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.011	0.002	16.763	0.057	0.057	0.000	0.000	0.000	0.000
199	A	199	HIS	0	-0.035	-0.024	18.480	-0.035	-0.035	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.876	-0.937	20.453	-0.185	-0.185	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.001	-0.013	18.835	-0.027	-0.027	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.012	-0.015	17.877	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	MET	0	0.043	0.039	16.781	0.033	0.033	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.065	-0.025	11.934	0.035	0.035	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.053	-0.022	12.489	0.018	0.018	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.005	-0.011	13.415	0.078	0.078	0.000	0.000	0.000	0.000
207	A	207	PHE	0	-0.043	-0.016	11.583	0.046	0.046	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.804	-0.899	7.080	-0.781	-0.781	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.051	-0.031	5.823	-0.176	-0.176	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.003	0.010	9.947	0.144	0.144	0.000	0.000	0.000	0.000
211	A	211	TYR	0	0.021	-0.010	13.349	-0.099	-0.099	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.754	-0.857	15.680	-0.389	-0.389	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.017	-0.009	19.474	-0.040	-0.040	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.878	-0.929	22.542	-0.290	-0.290	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.040	-0.035	22.361	0.015	0.015	0.000	0.000	0.000	0.000
216	A	216	TYR	0	0.028	0.020	21.885	0.031	0.031	0.000	0.000	0.000	0.000
217	A	217	TYR	0	0.096	0.034	23.677	0.011	0.011	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.979	1.014	26.801	0.271	0.271	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.065	-0.041	24.845	0.009	0.009	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.834	0.889	26.767	0.258	0.258	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.894	-0.942	28.846	-0.196	-0.196	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.035	-0.017	30.014	0.011	0.011	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.035	-0.007	27.976	0.008	0.008	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.908	-0.951	31.857	-0.199	-0.199	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.013	-0.001	34.560	0.011	0.011	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.883	0.955	34.788	0.183	0.183	0.000	0.000	0.000	0.000
227	A	227	ASN	0	0.029	-0.008	33.519	0.009	0.009	0.000	0.000	0.000	0.000
228	A	228	SER	0	0.025	0.024	34.591	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.000	-0.003	28.778	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.842	0.913	30.057	0.207	0.207	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.852	-0.910	30.682	-0.208	-0.208	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.040	-0.010	22.193	-0.026	-0.026	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.049	-0.047	25.730	-0.023	-0.023	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.892	-0.957	26.346	-0.240	-0.240	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.003	-0.001	22.276	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.027	-0.018	20.510	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.828	0.915	22.391	0.237	0.237	0.000	0.000	0.000	0.000
238	A	238	MET	0	0.024	0.021	24.348	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	GLN	0	0.090	0.035	19.054	-0.039	-0.039	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.883	-0.944	18.461	-0.506	-0.506	0.000	0.000	0.000	0.000
241	A	241	HIS	0	-0.038	-0.017	19.895	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	MET	0	-0.059	-0.009	21.789	0.025	0.025	0.000	0.000	0.000	0.000
243	A	243	TYR	0	0.011	0.010	16.834	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.035	0.019	15.003	0.012	0.012	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.984	0.978	13.575	0.129	0.129	0.000	0.000	0.000	0.000
246	A	246	GLY	0	-0.039	-0.019	10.502	-0.030	-0.030	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.053	-0.003	10.022	-0.235	-0.235	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.026	0.006	8.118	-0.065	-0.065	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.819	0.920	11.528	0.594	0.594	0.000	0.000	0.000	0.000
250	A	250	MET	0	-0.040	-0.008	11.389	-0.128	-0.128	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.800	0.886	12.944	0.781	0.781	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.001	-0.003	15.143	-0.056	-0.056	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.005	-0.001	17.751	0.038	0.038	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.759	-0.884	20.132	-0.315	-0.315	0.000	0.000	0.000	0.000
255	A	255	ASN	0	0.037	-0.002	17.980	-0.021	-0.021	0.000	0.000	0.000	0.000
256	A	256	HIS	1	0.868	0.902	18.598	0.423	0.423	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.965	-0.975	21.735	-0.252	-0.252	0.000	0.000	0.000	0.000
258	A	258	GLN	0	-0.012	0.013	22.974	0.034	0.034	0.000	0.000	0.000	0.000
259	A	259	PRO	0	-0.024	-0.004	25.140	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.761	0.880	22.904	0.305	0.305	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.063	0.014	24.069	0.020	0.020	0.000	0.000	0.000	0.000
262	A	262	ALA	0	-0.030	-0.022	26.617	0.015	0.015	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.746	0.872	28.891	0.243	0.243	0.000	0.000	0.000	0.000
264	A	264	PHE	0	-0.014	-0.001	28.441	0.013	0.013	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.020	0.015	28.146	0.006	0.006	0.000	0.000	0.000	0.000
266	A	266	SER	0	0.038	0.020	31.836	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.938	0.957	30.092	0.209	0.209	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.819	-0.932	29.893	-0.197	-0.197	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.046	-0.029	30.703	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.035	0.007	25.166	-0.016	-0.016	0.000	0.000	0.000	0.000
271	A	271	MET	0	0.026	0.014	25.695	-0.031	-0.031	0.000	0.000	0.000	0.000
272	A	272	HIS	0	0.013	0.019	25.021	-0.036	-0.036	0.000	0.000	0.000	0.000
273	A	273	TRP	0	0.052	0.014	24.121	-0.029	-0.029	0.000	0.000	0.000	0.000
274	A	274	ILE	0	-0.007	0.015	20.598	-0.041	-0.041	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.001	-0.027	20.442	-0.046	-0.046	0.000	0.000	0.000	0.000
276	A	276	PHE	0	-0.026	-0.014	20.558	-0.040	-0.040	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.036	-0.003	16.109	-0.044	-0.044	0.000	0.000	0.000	0.000
278	A	278	PHE	0	0.033	0.011	14.787	-0.079	-0.079	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.054	-0.018	15.856	-0.048	-0.048	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.010	0.028	17.346	0.008	0.008	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.934	0.942	15.070	0.457	0.457	0.000	0.000	0.000	0.000
282	A	282	GLY	0	-0.010	0.006	12.933	0.076	0.076	0.000	0.000	0.000	0.000
283	A	283	VAL	0	0.003	0.000	7.826	-0.119	-0.119	0.000	0.000	0.000	0.000
284	A	284	PRO	0	-0.015	0.013	10.371	0.119	0.119	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.012	0.012	11.753	-0.132	-0.132	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.037	-0.027	14.065	0.094	0.094	0.000	0.000	0.000	0.000
287	A	287	HIS	0	0.027	0.001	15.960	-0.029	-0.029	0.000	0.000	0.000	0.000
288	A	288	ASN	0	0.022	0.007	18.299	0.050	0.050	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.047	0.021	19.780	0.035	0.035	0.000	0.000	0.000	0.000
290	A	290	GLN	0	0.010	0.027	18.828	0.024	0.024	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.764	-0.895	19.963	-0.409	-0.409	0.000	0.000	0.000	0.000
292	A	292	TYR	0	0.002	0.003	22.035	0.012	0.012	0.000	0.000	0.000	0.000
293	A	293	ALA	0	-0.067	-0.033	25.107	0.024	0.024	0.000	0.000	0.000	0.000
294	A	294	LEU	0	0.011	0.015	25.949	0.021	0.021	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.934	0.949	27.719	0.182	0.182	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.865	-0.932	29.826	-0.177	-0.177	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.856	-0.924	28.503	-0.236	-0.236	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.004	0.006	22.678	0.005	0.005	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.812	-0.897	27.417	-0.153	-0.153	0.000	0.000	0.000	0.000
300	A	300	ILE	0	0.038	0.000	24.127	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	301	PHE	0	-0.044	-0.026	28.090	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	ASN	0	-0.009	0.005	30.932	0.020	0.020	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.939	-0.974	31.047	-0.126	-0.126	0.000	0.000	0.000	0.000
304	A	304	TYR	0	-0.004	-0.008	26.736	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	305	THR	0	-0.047	-0.025	28.010	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.028	0.006	22.777	0.004	0.004	0.000	0.000	0.000	0.000
307	A	307	PRO	0	0.022	0.009	27.026	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	ILE	0	-0.018	-0.025	22.300	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	309	PRO	0	-0.069	0.003	23.616	0.010	0.010	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.027	0.014	26.455	0.014	0.014	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.901	-0.979	27.664	-0.169	-0.169	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.946	-0.973	25.416	-0.260	-0.260	0.000	0.000	0.000	0.000
313	A	313	ASN	0	-0.012	-0.004	27.459	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.824	-0.948	27.147	-0.226	-0.226	0.000	0.000	0.000	0.000
315	A	315	ILE	0	-0.044	-0.021	24.215	-0.013	-0.013	0.000	0.000	0.000	0.000
316	A	316	PHE	0	0.090	0.048	20.992	-0.035	-0.035	0.000	0.000	0.000	0.000
317	A	317	SER	0	-0.028	-0.013	22.222	-0.025	-0.025	0.000	0.000	0.000	0.000
318	A	318	LEU	0	0.015	0.011	22.561	-0.022	-0.022	0.000	0.000	0.000	0.000
319	A	319	HIS	0	0.011	0.000	18.387	-0.061	-0.061	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.967	1.013	18.096	0.260	0.260	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.793	0.897	18.227	0.269	0.269	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.043	-0.024	18.366	-0.015	-0.015	0.000	0.000	0.000	0.000
323	A	323	ALA	0	0.021	0.038	13.871	-0.054	-0.054	0.000	0.000	0.000	0.000
324	A	324	HIS	0	0.046	0.016	13.728	-0.109	-0.109	0.000	0.000	0.000	0.000
325	A	325	TYR	0	-0.013	-0.004	15.423	0.013	0.013	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.862	0.912	10.819	1.083	1.083	0.000	0.000	0.000	0.000
327	A	327	TYR	0	-0.011	0.001	9.413	-0.027	-0.027	0.000	0.000	0.000	0.000
328	A	328	LYS	1	0.888	0.946	11.526	0.496	0.496	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.053	0.009	14.075	0.104	0.104	0.000	0.000	0.000	0.000
330	A	330	ASN	0	0.086	0.023	10.046	-0.154	-0.154	0.000	0.000	0.000	0.000
331	A	331	VAL	0	-0.064	-0.032	12.827	-0.022	-0.022	0.000	0.000	0.000	0.000
332	A	332	PHE	0	0.040	0.012	12.535	0.016	0.016	0.000	0.000	0.000	0.000
333	A	333	SER	0	0.046	0.035	8.091	-0.046	-0.046	0.000	0.000	0.000	0.000
334	A	334	ASN	0	-0.083	-0.058	9.000	-0.221	-0.221	0.000	0.000	0.000	0.000
335	A	335	GLY	0	0.038	0.048	11.969	0.087	0.087	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.878	-0.908	15.090	-0.386	-0.386	0.000	0.000	0.000	0.000
337	A	337	MET	0	-0.033	-0.010	17.776	0.012	0.012	0.000	0.000	0.000	0.000
338	A	338	ILE	0	0.040	0.025	19.413	0.008	0.008	0.000	0.000	0.000	0.000
339	A	339	PHE	0	0.023	0.004	21.960	0.005	0.005	0.000	0.000	0.000	0.000
340	A	340	ILE	0	-0.035	-0.025	25.346	0.018	0.018	0.000	0.000	0.000	0.000
341	A	341	ARG	1	0.942	0.971	28.668	0.191	0.191	0.000	0.000	0.000	0.000
342	A	342	ASN	0	-0.039	-0.040	31.112	0.014	0.014	0.000	0.000	0.000	0.000
343	A	343	ASP	-1	-0.818	-0.916	34.125	-0.136	-0.136	0.000	0.000	0.000	0.000
344	A	344	GLN	0	-0.055	-0.005	36.078	0.011	0.011	0.000	0.000	0.000	0.000
345	A	345	PRO	0	0.029	0.035	33.645	-0.010	-0.010	0.000	0.000	0.000	0.000
346	A	346	GLU	-1	-0.779	-0.900	33.629	-0.184	-0.184	0.000	0.000	0.000	0.000
347	A	347	ARG	1	0.861	0.926	34.821	0.154	0.154	0.000	0.000	0.000	0.000
348	A	348	VAL	0	-0.032	-0.015	31.203	-0.010	-0.010	0.000	0.000	0.000	0.000
349	A	349	ILE	0	0.007	0.020	25.343	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	SER	0	0.033	0.001	27.299	0.009	0.009	0.000	0.000	0.000	0.000
351	A	351	TYR	0	-0.030	-0.021	20.746	0.015	0.015	0.000	0.000	0.000	0.000
352	A	352	LEU	0	-0.028	-0.011	23.627	0.005	0.005	0.000	0.000	0.000	0.000
353	A	353	TRP	0	-0.033	0.013	14.579	-0.032	-0.032	0.000	0.000	0.000	0.000
354	A	354	ARG	1	0.879	0.914	19.706	0.318	0.318	0.000	0.000	0.000	0.000
355	A	355	HIS	0	-0.025	-0.019	13.782	-0.026	-0.026	0.000	0.000	0.000	0.000
356	A	356	GLY	0	0.046	0.024	18.677	0.008	0.008	0.000	0.000	0.000	0.000
357	A	357	ASN	0	0.050	0.014	21.223	0.008	0.008	0.000	0.000	0.000	0.000
358	A	358	ARG	1	0.879	0.943	19.075	0.325	0.325	0.000	0.000	0.000	0.000
359	A	359	PHE	0	0.049	0.004	21.468	-0.021	-0.021	0.000	0.000	0.000	0.000
360	A	360	ILE	0	-0.008	-0.011	18.658	0.003	0.003	0.000	0.000	0.000	0.000
361	A	361	LEU	0	-0.015	0.013	22.636	-0.016	-0.016	0.000	0.000	0.000	0.000
362	A	362	CYS	0	-0.017	0.002	22.395	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	363	VAL	0	-0.002	-0.015	25.174	0.008	0.008	0.000	0.000	0.000	0.000
364	A	364	LEU	0	-0.021	-0.008	24.016	0.004	0.004	0.000	0.000	0.000	0.000
365	A	365	ASN	0	-0.011	-0.034	28.573	0.017	0.017	0.000	0.000	0.000	0.000
366	A	366	PRO	0	0.099	0.061	29.407	0.010	0.010	0.000	0.000	0.000	0.000
367	A	367	LEU	0	0.050	0.038	31.231	0.005	0.005	0.000	0.000	0.000	0.000
368	A	368	LEU	0	-0.069	-0.019	32.654	0.011	0.011	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.934	-0.972	35.533	-0.131	-0.131	0.000	0.000	0.000	0.000
370	A	370	ASN	0	0.000	0.000	37.969	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	371	THR	0	0.015	0.016	37.448	0.004	0.004	0.000	0.000	0.000	0.000
372	A	372	SER	0	-0.012	-0.028	38.267	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	373	VAL	0	0.037	0.027	34.367	0.003	0.003	0.000	0.000	0.000	0.000
374	A	374	THR	0	-0.091	-0.042	36.921	0.001	0.001	0.000	0.000	0.000	0.000
375	A	375	LEU	0	0.052	0.023	30.515	-0.007	-0.007	0.000	0.000	0.000	0.000
376	A	376	ASP	-1	-0.880	-0.932	33.354	-0.140	-0.140	0.000	0.000	0.000	0.000
377	A	377	PHE	0	-0.080	-0.047	28.576	-0.015	-0.015	0.000	0.000	0.000	0.000
378	A	378	SER	0	0.036	-0.025	32.712	0.009	0.009	0.000	0.000	0.000	0.000
379	A	379	GLY	0	-0.054	-0.014	30.894	0.007	0.007	0.000	0.000	0.000	0.000
380	A	380	ILE	0	0.010	0.015	28.249	0.004	0.004	0.000	0.000	0.000	0.000
381	A	381	TRP	0	0.009	-0.003	27.230	-0.011	-0.011	0.000	0.000	0.000	0.000
382	A	382	GLU	-1	-0.832	-0.936	33.298	-0.098	-0.098	0.000	0.000	0.000	0.000
383	A	383	ASN	0	-0.002	-0.026	37.047	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	ILE	0	-0.011	0.011	33.472	0.003	0.003	0.000	0.000	0.000	0.000
385	A	385	CYS	0	-0.063	-0.045	36.623	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	386	ILE	0	0.006	0.025	30.027	0.003	0.003	0.000	0.000	0.000	0.000
387	A	387	HIS	0	0.036	0.005	32.552	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	388	SER	0	-0.057	-0.029	28.061	-0.008	-0.008	0.000	0.000	0.000	0.000
389	A	389	LYS	1	0.970	0.989	26.948	0.202	0.202	0.000	0.000	0.000	0.000
390	A	390	ASN	0	0.011	0.007	26.586	-0.041	-0.041	0.000	0.000	0.000	0.000
391	A	391	VAL	0	0.002	-0.009	21.115	0.005	0.005	0.000	0.000	0.000	0.000
392	A	392	PHE	0	-0.006	-0.012	24.569	-0.012	-0.012	0.000	0.000	0.000	0.000
393	A	393	ASN	0	0.038	0.017	25.574	-0.011	-0.011	0.000	0.000	0.000	0.000
394	A	394	ASP	-1	-0.932	-0.946	26.484	-0.226	-0.226	0.000	0.000	0.000	0.000
395	A	395	ASP	-1	-0.828	-0.900	28.834	-0.159	-0.159	0.000	0.000	0.000	0.000
396	A	396	ILE	0	-0.070	-0.045	30.757	-0.008	-0.008	0.000	0.000	0.000	0.000
397	A	397	VAL	0	0.014	0.002	31.457	0.005	0.005	0.000	0.000	0.000	0.000
398	A	398	ARG	1	0.957	0.986	32.639	0.121	0.121	0.000	0.000	0.000	0.000
399	A	399	VAL	0	0.012	0.006	31.562	0.001	0.001	0.000	0.000	0.000	0.000
400	A	400	SER	0	-0.064	-0.041	34.885	0.006	0.006	0.000	0.000	0.000	0.000
401	A	401	VAL	0	-0.003	0.001	33.743	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	402	LYS	1	0.937	0.973	37.103	0.115	0.115	0.000	0.000	0.000	0.000
403	A	403	ASN	0	0.025	0.005	39.311	0.001	0.001	0.000	0.000	0.000	0.000
404	A	404	SER	0	0.051	0.041	36.453	0.001	0.001	0.000	0.000	0.000	0.000
405	A	405	ARG	1	0.917	0.991	35.844	0.123	0.123	0.000	0.000	0.000	0.000
406	A	406	ALA	0	0.017	0.009	34.500	0.005	0.005	0.000	0.000	0.000	0.000
407	A	407	LYS	1	0.895	0.957	36.134	0.107	0.107	0.000	0.000	0.000	0.000
408	A	408	ILE	0	0.007	0.001	32.530	0.005	0.005	0.000	0.000	0.000	0.000
409	A	409	LYS	1	0.893	0.949	36.598	0.131	0.131	0.000	0.000	0.000	0.000
410	A	410	VAL	0	0.020	0.017	33.011	-0.006	-0.006	0.000	0.000	0.000	0.000
411	A	411	GLY	0	0.044	0.003	34.300	0.011	0.011	0.000	0.000	0.000	0.000
412	A	412	ARG	1	0.928	0.983	34.123	0.157	0.157	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.888	-0.943	30.996	-0.204	-0.204	0.000	0.000	0.000	0.000
414	A	414	PRO	0	-0.052	-0.017	26.417	0.002	0.002	0.000	0.000	0.000	0.000
415	A	415	LEU	0	-0.004	0.012	28.367	0.006	0.006	0.000	0.000	0.000	0.000
416	A	416	ILE	0	0.013	0.000	21.757	-0.019	-0.019	0.000	0.000	0.000	0.000
417	A	417	LEU	0	0.013	-0.008	25.016	0.005	0.005	0.000	0.000	0.000	0.000
418	A	418	SER	0	0.012	0.016	22.798	-0.015	-0.015	0.000	0.000	0.000	0.000
419	A	419	PHE	0	-0.022	-0.032	24.409	0.023	0.023	0.000	0.000	0.000	0.000
420	A	420	VAL	0	-0.004	-0.006	24.578	-0.019	-0.019	0.000	0.000	0.000	0.000
421	A	421	LEU	0	-0.042	0.005	26.274	0.012	0.012	0.000	0.000	0.000	0.000
422	A	422	TYR	0	0.027	0.020	27.277	0.006	0.006	0.000	0.000	0.000	0.000

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