FMO DATABASE

FMODB ID: 3QY2L

Calculation Name: 4M64-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M64

Chain ID: A

ChEMBL ID:

UniProt ID: P30878

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:

Apendix: None

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	448
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7998265.66223
FMO2-HF: Nuclear repulsion	7823675.161674
FMO2-HF: Total energy	-174590.500555
FMO2-MP2: Total energy	-175097.006273

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.
7.834	-37.129	73.229	-8.776	-19.491	0.002

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 : 0.021 / q_NPA : 0.058

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	ILE	0	0.011	0.005	2.105	9.872	-11.701	38.290	-6.197	-10.520	-0.009
4	A	4	SER	0	0.025	-0.011	2.024	4.919	-18.316	32.909	-3.694	-5.980	0.013
5	A	5	MET	0	0.032	0.021	3.746	-1.554	-2.827	0.005	1.889	-0.621	0.003
6	A	6	THR	0	-0.033	-0.036	6.063	-1.284	-1.284	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.044	-0.030	7.006	-0.461	-0.461	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.971	0.980	8.857	-0.988	-0.988	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.034	0.019	10.481	-0.226	-0.226	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.056	0.018	12.030	-0.164	-0.164	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.044	-0.006	12.602	-0.115	-0.115	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.040	-0.010	14.409	-0.112	-0.112	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.024	0.012	16.310	-0.065	-0.065	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.034	0.015	17.138	-0.057	-0.057	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.076	-0.042	18.291	-0.054	-0.054	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.014	-0.013	20.104	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.050	0.031	21.685	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.904	0.934	18.497	-0.303	-0.303	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.866	-0.941	23.228	0.184	0.184	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.007	0.011	25.426	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.025	-0.040	26.499	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.042	-0.017	26.429	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.035	0.009	29.103	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.015	-0.011	31.094	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.010	0.018	31.581	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.036	-0.001	32.802	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.029	0.001	34.761	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.046	-0.050	36.788	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.022	-0.002	37.039	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.022	0.017	39.531	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.032	0.001	41.799	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.006	-0.033	42.318	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.071	-0.025	43.835	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.056	-0.024	45.350	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.856	-0.903	46.202	0.058	0.058	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.039	0.009	45.206	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.019	0.008	47.774	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.031	-0.012	48.525	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.002	0.002	49.371	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.009	0.006	51.118	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.022	-0.024	46.060	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.049	0.008	46.126	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.003	0.025	47.197	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.077	0.031	45.205	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.011	-0.002	44.754	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.047	0.004	45.117	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.036	0.022	39.917	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.014	0.012	40.661	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.060	-0.025	40.292	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.007	-0.004	37.459	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.051	-0.004	36.410	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.886	0.955	36.055	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.056	-0.034	34.387	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	TRP	0	-0.043	0.008	33.074	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.893	-0.936	30.280	0.041	0.041	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.014	-0.015	29.559	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.028	-0.008	29.430	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.070	0.026	25.491	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.781	-0.934	22.909	0.044	0.044	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.087	-0.033	23.562	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.018	-0.009	23.831	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	62	MET	0	0.008	0.037	21.204	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.016	-0.015	19.024	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	TRP	0	-0.087	-0.031	19.027	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.078	-0.022	18.805	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.018	0.003	13.852	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.038	-0.018	13.791	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.019	0.008	16.198	0.011	0.011	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.003	0.003	18.533	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.939	0.967	21.160	0.081	0.081	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.005	0.010	19.108	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	ARG	1	1.029	1.012	16.140	0.199	0.199	0.000	0.000	0.000	0.000
73	A	73	TRP	0	0.036	-0.020	13.469	-0.071	-0.071	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.004	0.005	12.525	0.044	0.044	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.862	0.960	6.588	-0.646	-0.646	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.087	0.036	10.531	0.068	0.068	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.841	0.957	11.021	-0.492	-0.492	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.031	-0.005	12.783	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	TRP	0	0.127	0.047	14.686	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.014	-0.007	13.660	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.087	-0.012	16.675	0.013	0.013	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.021	-0.004	18.286	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.073	0.051	19.958	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.019	-0.022	19.357	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.017	-0.017	21.672	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.063	-0.040	23.904	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.025	0.012	25.497	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.014	-0.010	26.484	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.029	0.007	27.929	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.025	0.033	30.024	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.030	-0.004	31.283	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.024	-0.007	31.860	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.056	-0.013	33.695	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.041	-0.020	35.824	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.036	-0.024	35.852	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.008	-0.003	37.769	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.016	-0.004	39.548	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	HIS	0	0.039	0.020	42.739	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.003	-0.004	46.173	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.013	-0.011	41.986	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.880	-0.943	45.836	0.057	0.057	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.033	-0.006	47.459	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.077	-0.034	47.302	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.032	0.019	48.086	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.068	0.004	44.576	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.061	-0.022	44.428	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.030	0.019	44.119	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.003	0.002	40.487	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.024	0.011	39.460	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	CYS	0	0.013	0.009	38.969	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.028	0.007	35.645	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.021	0.004	34.665	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.000	0.004	33.687	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.026	-0.004	31.279	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.001	0.010	29.240	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.074	0.005	28.876	0.010	0.010	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.014	0.016	29.155	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	MET	0	0.015	0.007	25.942	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.018	-0.019	24.183	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.018	0.003	24.401	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.061	0.042	24.396	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.092	-0.037	19.742	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.043	-0.053	20.008	0.041	0.041	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.849	-0.922	20.176	0.124	0.124	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.033	-0.007	17.661	0.005	0.005	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.012	0.012	15.656	0.007	0.007	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.043	-0.001	14.748	0.045	0.045	0.000	0.000	0.000	0.000
128	A	128	TRP	0	0.013	0.011	15.349	0.058	0.058	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.053	0.087	14.819	-0.048	-0.048	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.014	0.002	8.575	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.031	-0.004	10.181	0.173	0.173	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.004	-0.017	11.113	0.079	0.079	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.047	-0.024	7.344	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.026	-0.016	6.784	-0.091	-0.091	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.021	0.001	3.413	-0.368	-0.028	0.005	-0.083	-0.262	0.000
136	A	136	LEU	0	0.045	0.002	4.430	-0.084	0.116	-0.001	-0.009	-0.190	0.000
137	A	137	ASP	-1	-0.925	-0.942	7.489	-0.632	-0.632	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.950	0.966	9.569	0.577	0.577	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.871	0.932	13.117	0.344	0.344	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.863	-0.933	12.934	-0.039	-0.039	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.839	0.907	13.357	0.234	0.234	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.901	-0.972	14.233	0.031	0.031	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.011	-0.025	16.967	0.051	0.051	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.029	0.019	12.680	0.034	0.034	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.029	0.002	15.112	0.077	0.077	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.010	-0.013	16.507	0.033	0.033	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.021	0.001	17.754	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.024	-0.004	16.386	0.014	0.014	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.884	0.956	18.886	-0.198	-0.198	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.015	0.011	21.519	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.075	0.036	22.194	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.010	-0.011	23.073	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.044	-0.030	24.817	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.012	0.008	26.804	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.041	0.023	28.010	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.029	0.014	29.872	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.063	-0.024	31.908	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.007	0.000	32.896	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.010	-0.006	32.873	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.013	-0.011	35.601	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.002	0.014	38.484	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.025	-0.002	37.678	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.016	-0.001	37.021	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.029	0.019	39.644	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.024	0.000	42.461	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.037	-0.008	41.001	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.036	-0.016	41.076	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.065	-0.029	43.424	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	TYR	0	-0.021	0.005	46.864	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.034	-0.020	44.752	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.052	0.026	47.968	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.033	-0.016	49.001	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.015	-0.005	50.561	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.817	-0.900	47.996	0.062	0.062	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.884	0.906	44.371	-0.058	-0.058	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.012	0.032	43.211	0.005	0.005	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.048	0.013	42.459	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.025	-0.009	43.575	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.021	-0.028	34.576	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	GLN	0	0.019	0.060	38.345	0.008	0.008	0.000	0.000	0.000	0.000
181	A	181	MET	0	0.000	0.019	38.873	0.007	0.007	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.014	-0.016	37.354	0.008	0.008	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.003	-0.031	33.286	0.011	0.011	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.006	0.007	33.159	0.015	0.015	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.026	-0.004	32.621	0.014	0.014	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.007	0.020	28.650	0.015	0.015	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.011	-0.003	28.839	0.021	0.021	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.019	0.037	27.693	0.022	0.022	0.000	0.000	0.000	0.000
189	A	189	PHE	0	0.006	0.000	26.177	0.025	0.025	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.014	-0.009	22.935	0.036	0.036	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.001	-0.015	23.563	0.028	0.028	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.005	-0.012	22.881	0.029	0.029	0.000	0.000	0.000	0.000
193	A	193	SER	0	0.001	-0.009	19.082	0.044	0.044	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.051	0.010	18.867	0.063	0.063	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.036	0.043	19.553	0.026	0.026	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.056	-0.023	15.321	0.047	0.047	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.011	-0.055	14.506	0.076	0.076	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.020	-0.003	14.531	0.077	0.077	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.968	0.990	15.152	-0.543	-0.543	0.000	0.000	0.000	0.000
200	A	200	ASN	0	-0.003	0.003	11.561	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.008	0.005	9.705	0.250	0.250	0.000	0.000	0.000	0.000
202	A	202	HIS	0	-0.078	-0.055	8.475	0.082	0.082	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.771	-0.883	4.922	1.783	1.783	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.007	-0.027	2.119	-0.869	-0.974	1.990	-0.379	-1.506	-0.003
205	A	205	TYR	0	0.010	0.042	4.133	-0.571	-0.499	0.000	-0.008	-0.065	0.000
206	A	206	SER	0	0.054	0.016	6.769	-0.125	-0.125	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.052	-0.032	3.420	-1.222	-0.611	0.031	-0.295	-0.347	-0.002
208	A	208	ASP	-1	-0.887	-0.961	5.559	-0.844	-0.844	0.000	0.000	0.000	0.000
209	A	209	ASN	0	0.024	0.025	8.145	0.179	0.179	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.060	-0.027	9.631	0.078	0.078	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.027	-0.012	8.206	0.073	0.073	0.000	0.000	0.000	0.000
212	A	212	THR	0	0.003	-0.001	10.823	0.033	0.033	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.066	-0.021	13.169	0.075	0.075	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.086	0.023	12.866	0.025	0.025	0.000	0.000	0.000	0.000
215	A	215	ARG	1	1.005	0.995	13.757	0.442	0.442	0.000	0.000	0.000	0.000
216	A	216	PRO	0	-0.011	-0.010	11.871	0.058	0.058	0.000	0.000	0.000	0.000
217	A	217	HIS	0	0.064	0.035	11.835	0.097	0.097	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.008	0.000	14.855	0.050	0.050	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.012	0.011	14.871	0.020	0.020	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.058	0.049	13.774	0.023	0.023	0.000	0.000	0.000	0.000
221	A	221	LYS	1	1.011	0.997	16.438	0.219	0.219	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.061	-0.041	19.358	0.023	0.023	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.044	-0.024	15.505	0.024	0.024	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.002	0.019	19.761	0.020	0.020	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.037	-0.020	22.160	0.020	0.020	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.063	-0.039	22.942	0.011	0.011	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.013	-0.020	20.906	0.011	0.011	0.000	0.000	0.000	0.000
228	A	228	TYR	0	0.016	0.031	22.835	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.907	0.950	23.553	0.121	0.121	0.000	0.000	0.000	0.000
230	A	230	ASN	0	0.016	0.006	22.903	0.007	0.007	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.872	-0.939	26.171	-0.125	-0.125	0.000	0.000	0.000	0.000
232	A	232	GLN	0	-0.070	-0.038	22.789	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.068	0.037	24.920	0.011	0.011	0.000	0.000	0.000	0.000
234	A	234	SER	0	0.011	-0.007	26.562	0.008	0.008	0.000	0.000	0.000	0.000
235	A	235	CYS	0	-0.003	0.001	30.117	0.009	0.009	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.000	-0.004	24.743	0.008	0.008	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.028	-0.007	27.502	0.008	0.008	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.024	0.003	29.974	0.008	0.008	0.000	0.000	0.000	0.000
239	A	239	MET	0	-0.030	0.002	30.988	0.005	0.005	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.056	0.043	29.018	0.007	0.007	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.045	0.001	30.967	0.007	0.007	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.005	-0.006	33.526	0.006	0.006	0.000	0.000	0.000	0.000
243	A	243	TYR	0	-0.035	-0.003	28.219	0.007	0.007	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.002	-0.004	31.309	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.025	0.027	33.286	0.005	0.005	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.063	0.015	36.002	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.047	-0.015	32.809	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	ASN	0	0.030	0.000	35.191	0.009	0.009	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.023	0.003	37.178	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.008	0.001	36.543	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.029	-0.024	34.254	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.027	0.016	37.887	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.006	-0.020	40.087	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.035	0.001	40.326	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	ILE	0	0.006	-0.011	40.698	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	TYR	0	0.043	0.003	43.965	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.038	-0.036	46.209	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	PHE	0	-0.049	-0.027	45.809	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.042	-0.009	48.410	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.080	-0.033	50.239	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.031	0.026	51.113	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.050	-0.035	53.728	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	GLY	0	-0.019	-0.005	57.276	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.909	-0.940	57.193	0.031	0.031	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.037	-0.039	55.119	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.890	-0.939	55.864	0.039	0.039	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.090	-0.044	53.986	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	PHE	0	0.030	0.023	48.094	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	PRO	0	0.004	-0.006	49.617	0.003	0.003	0.000	0.000	0.000	0.000
270	A	270	TYR	0	-0.021	-0.022	47.276	0.002	0.002	0.000	0.000	0.000	0.000
271	A	271	TYR	0	0.065	0.045	45.381	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.049	0.034	40.728	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	SER	0	0.029	0.019	40.894	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	TYR	0	0.056	0.032	40.174	0.006	0.006	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.027	-0.025	40.047	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.018	0.003	36.763	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	ALA	0	-0.011	-0.004	35.575	0.006	0.006	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.016	0.004	36.692	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	ASN	0	-0.030	-0.020	33.711	0.004	0.004	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.005	-0.003	29.700	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.097	0.045	30.661	0.009	0.009	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.031	-0.001	31.361	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.047	-0.028	25.517	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	284	ILE	0	-0.054	-0.031	26.653	0.008	0.008	0.000	0.000	0.000	0.000
285	A	285	VAL	0	-0.013	-0.011	27.214	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	PHE	0	0.083	0.007	28.272	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.052	-0.019	23.845	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	288	ARG	1	0.916	0.934	22.561	-0.123	-0.123	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.027	0.027	24.492	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.043	-0.016	25.739	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.984	0.992	22.245	-0.034	-0.034	0.000	0.000	0.000	0.000
292	A	292	MET	0	-0.002	0.008	24.196	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.022	-0.014	24.408	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	294	SER	0	0.005	0.004	24.773	0.005	0.005	0.000	0.000	0.000	0.000
295	A	295	ARG	1	0.996	1.005	20.029	-0.045	-0.045	0.000	0.000	0.000	0.000
296	A	296	ARG	1	1.002	1.014	25.462	0.077	0.077	0.000	0.000	0.000	0.000
297	A	297	ILE	0	-0.008	0.003	27.569	0.004	0.004	0.000	0.000	0.000	0.000
298	A	298	LEU	0	0.024	0.015	26.570	0.003	0.003	0.000	0.000	0.000	0.000
299	A	299	TRP	0	0.024	0.007	27.045	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	ALA	0	-0.009	0.002	30.022	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.056	0.018	33.139	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	ALA	0	0.015	-0.002	31.340	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	SER	0	-0.080	-0.029	33.024	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.026	-0.017	34.091	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	MET	0	-0.028	-0.006	35.297	0.003	0.003	0.000	0.000	0.000	0.000
306	A	306	PRO	0	0.033	0.011	34.595	0.002	0.002	0.000	0.000	0.000	0.000
307	A	307	VAL	0	-0.022	0.010	37.673	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.038	-0.018	39.891	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	309	SER	0	0.021	0.018	41.629	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	310	CYS	0	0.064	0.057	43.406	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	ALA	0	0.015	0.013	44.493	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	312	GLY	0	-0.030	-0.028	45.714	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.012	-0.034	47.243	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	PHE	0	-0.027	-0.024	48.901	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	315	ALA	0	-0.040	-0.017	50.273	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	316	MET	0	-0.056	-0.017	49.133	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	ALA	0	0.031	0.016	53.424	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.052	-0.018	55.432	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	ALA	0	-0.067	-0.030	56.121	0.000	0.000	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.878	-0.934	57.805	0.013	0.013	0.000	0.000	0.000	0.000
321	A	321	ILE	0	-0.046	-0.023	56.046	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	HIS	0	-0.015	-0.020	57.820	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	ASN	0	0.022	0.009	58.549	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.028	0.013	59.330	0.000	0.000	0.000	0.000	0.000	0.000
325	A	325	ALA	0	0.043	0.010	57.182	0.001	0.001	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.002	-0.002	54.711	0.001	0.001	0.000	0.000	0.000	0.000
327	A	327	ILE	0	0.020	0.010	52.924	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	VAL	0	0.023	0.047	52.075	0.001	0.001	0.000	0.000	0.000	0.000
329	A	329	ALA	0	-0.033	-0.032	50.162	0.003	0.003	0.000	0.000	0.000	0.000
330	A	330	ALA	0	0.020	0.015	49.727	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	GLY	0	0.029	0.001	46.947	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	ILE	0	0.032	0.014	43.749	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	PHE	0	0.012	0.020	42.180	0.003	0.003	0.000	0.000	0.000	0.000
334	A	334	LEU	0	0.049	0.032	39.356	0.003	0.003	0.000	0.000	0.000	0.000
335	A	335	ASN	0	-0.020	-0.027	38.317	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	ILE	0	0.016	-0.003	37.284	0.005	0.005	0.000	0.000	0.000	0.000
337	A	337	GLY	0	-0.050	-0.037	34.451	0.006	0.006	0.000	0.000	0.000	0.000
338	A	338	THR	0	-0.026	0.002	32.642	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.008	-0.003	29.143	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	LEU	0	-0.037	-0.005	24.273	0.001	0.001	0.000	0.000	0.000	0.000
341	A	341	PHE	0	0.025	0.007	26.776	-0.008	-0.008	0.000	0.000	0.000	0.000
342	A	342	TRP	0	0.024	0.000	25.522	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	343	VAL	0	0.026	0.025	20.113	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	344	LEU	0	0.049	0.010	21.669	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	345	GLN	0	0.036	0.030	23.134	-0.013	-0.013	0.000	0.000	0.000	0.000
346	A	346	VAL	0	-0.027	-0.032	20.704	-0.017	-0.017	0.000	0.000	0.000	0.000
347	A	347	ILE	0	-0.030	-0.019	17.100	-0.013	-0.013	0.000	0.000	0.000	0.000
348	A	348	MET	0	-0.041	-0.013	19.919	-0.035	-0.035	0.000	0.000	0.000	0.000
349	A	349	VAL	0	-0.032	-0.010	21.783	-0.019	-0.019	0.000	0.000	0.000	0.000
350	A	350	ALA	0	0.005	-0.011	17.480	-0.013	-0.013	0.000	0.000	0.000	0.000
351	A	351	ASP	-1	-0.740	-0.886	17.725	-0.218	-0.218	0.000	0.000	0.000	0.000
352	A	352	THR	0	0.021	-0.007	18.630	-0.040	-0.040	0.000	0.000	0.000	0.000
353	A	353	VAL	0	0.001	0.002	16.628	-0.023	-0.023	0.000	0.000	0.000	0.000
354	A	354	ASP	-1	-0.801	-0.854	14.083	-0.337	-0.337	0.000	0.000	0.000	0.000
355	A	355	TYR	0	-0.048	-0.060	14.644	-0.086	-0.086	0.000	0.000	0.000	0.000
356	A	356	GLY	0	-0.017	-0.012	17.024	-0.032	-0.032	0.000	0.000	0.000	0.000
357	A	357	GLU	-1	-0.907	-0.954	11.819	-0.685	-0.685	0.000	0.000	0.000	0.000
358	A	358	PHE	0	-0.063	-0.021	11.202	-0.091	-0.091	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.868	0.946	13.987	0.286	0.286	0.000	0.000	0.000	0.000
360	A	360	LEU	0	-0.026	-0.006	13.855	0.007	0.007	0.000	0.000	0.000	0.000
361	A	361	ASN	0	-0.084	-0.056	12.220	-0.149	-0.149	0.000	0.000	0.000	0.000
362	A	362	ILE	0	-0.038	0.008	8.802	-0.189	-0.189	0.000	0.000	0.000	0.000
363	A	363	ARG	1	0.871	0.941	6.540	0.386	0.386	0.000	0.000	0.000	0.000
364	A	364	CYS	0	0.001	-0.010	6.900	0.060	0.060	0.000	0.000	0.000	0.000
365	A	365	GLU	-1	-0.881	-0.948	8.052	-0.202	-0.202	0.000	0.000	0.000	0.000
366	A	366	SER	0	-0.046	-0.025	10.907	-0.007	-0.007	0.000	0.000	0.000	0.000
367	A	367	ILE	0	0.048	0.033	14.788	0.023	0.023	0.000	0.000	0.000	0.000
368	A	368	ALA	0	0.030	0.003	18.363	0.027	0.027	0.000	0.000	0.000	0.000
369	A	369	TYR	0	-0.077	-0.095	17.260	0.021	0.021	0.000	0.000	0.000	0.000
370	A	370	SER	0	0.069	0.037	20.054	0.014	0.014	0.000	0.000	0.000	0.000
371	A	371	VAL	0	0.006	-0.018	22.134	0.008	0.008	0.000	0.000	0.000	0.000
372	A	372	GLN	0	0.013	0.019	24.202	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	THR	0	0.019	-0.017	22.736	0.007	0.007	0.000	0.000	0.000	0.000
374	A	374	MET	0	0.007	0.048	25.907	0.004	0.004	0.000	0.000	0.000	0.000
375	A	375	VAL	0	0.021	0.002	28.014	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	VAL	0	-0.101	-0.051	28.433	0.000	0.000	0.000	0.000	0.000	0.000
377	A	377	LYS	1	0.957	0.980	29.294	-0.059	-0.059	0.000	0.000	0.000	0.000
378	A	378	GLY	0	0.053	0.026	32.485	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	379	GLY	0	0.016	-0.001	34.589	0.000	0.000	0.000	0.000	0.000	0.000
380	A	380	SER	0	-0.014	0.003	36.597	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	381	ALA	0	-0.018	-0.027	38.690	0.001	0.001	0.000	0.000	0.000	0.000
382	A	382	PHE	0	-0.014	-0.009	40.184	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	383	ALA	0	-0.003	-0.019	41.423	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.044	0.026	43.255	0.001	0.001	0.000	0.000	0.000	0.000
385	A	385	PHE	0	0.007	0.010	46.044	0.000	0.000	0.000	0.000	0.000	0.000
386	A	386	PHE	0	-0.005	-0.003	43.159	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	387	ILE	0	0.035	0.027	46.525	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	ALA	0	0.007	-0.001	48.677	0.000	0.000	0.000	0.000	0.000	0.000
389	A	389	LEU	0	-0.038	0.000	47.148	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	390	VAL	0	-0.063	-0.038	46.857	0.000	0.000	0.000	0.000	0.000	0.000
391	A	391	LEU	0	-0.016	-0.006	49.969	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	GLY	0	0.007	-0.002	53.270	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	393	LEU	0	-0.023	-0.036	53.927	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	ILE	0	-0.048	0.001	50.140	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	GLY	0	0.024	0.016	53.286	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	TYR	0	-0.032	-0.009	54.569	0.000	0.000	0.000	0.000	0.000	0.000
397	A	397	THR	0	0.026	0.008	57.746	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	398	PRO	0	-0.037	-0.039	60.861	0.001	0.001	0.000	0.000	0.000	0.000
399	A	399	ASN	0	0.014	0.002	64.036	0.000	0.000	0.000	0.000	0.000	0.000
400	A	400	VAL	0	0.001	0.021	64.591	0.001	0.001	0.000	0.000	0.000	0.000
401	A	401	ALA	0	-0.017	0.005	62.686	0.001	0.001	0.000	0.000	0.000	0.000
402	A	402	GLN	0	0.021	0.001	62.853	0.001	0.001	0.000	0.000	0.000	0.000
403	A	403	SER	0	0.011	-0.011	63.379	0.001	0.001	0.000	0.000	0.000	0.000
404	A	404	ALA	0	-0.047	0.010	63.214	0.001	0.001	0.000	0.000	0.000	0.000
405	A	405	GLN	0	0.049	0.006	59.329	0.002	0.002	0.000	0.000	0.000	0.000
406	A	406	THR	0	0.049	0.026	58.504	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	LEU	0	0.043	0.026	55.770	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	GLN	0	-0.006	-0.003	54.163	0.001	0.001	0.000	0.000	0.000	0.000
409	A	409	GLY	0	0.020	0.020	53.831	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	410	MET	0	0.035	-0.007	52.410	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	411	GLN	0	0.012	0.005	48.102	0.001	0.001	0.000	0.000	0.000	0.000
412	A	412	PHE	0	0.060	0.023	48.672	0.001	0.001	0.000	0.000	0.000	0.000
413	A	413	ILE	0	-0.021	-0.003	48.774	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	414	MET	0	-0.019	-0.017	46.472	0.000	0.000	0.000	0.000	0.000	0.000
415	A	415	ILE	0	-0.021	-0.011	44.403	0.001	0.001	0.000	0.000	0.000	0.000
416	A	416	VAL	0	-0.011	0.008	44.434	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	417	LEU	0	0.009	0.018	41.537	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	418	PRO	0	0.035	-0.004	38.991	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	419	VAL	0	0.047	0.024	40.256	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	420	LEU	0	-0.033	-0.021	42.133	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	421	PHE	0	0.010	0.010	38.787	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	422	PHE	0	-0.067	-0.038	34.998	-0.005	-0.005	0.000	0.000	0.000	0.000
423	A	423	MET	0	-0.035	-0.002	38.562	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	424	MET	0	-0.050	-0.004	35.060	-0.005	-0.005	0.000	0.000	0.000	0.000
425	A	425	THR	0	0.014	-0.024	33.054	-0.006	-0.006	0.000	0.000	0.000	0.000
426	A	426	LEU	0	0.046	0.029	34.119	-0.005	-0.005	0.000	0.000	0.000	0.000
427	A	427	VAL	0	0.010	-0.002	36.369	-0.006	-0.006	0.000	0.000	0.000	0.000
428	A	428	LEU	0	0.002	-0.008	33.539	-0.006	-0.006	0.000	0.000	0.000	0.000
429	A	429	TYR	0	0.026	0.015	26.528	-0.008	-0.008	0.000	0.000	0.000	0.000
430	A	430	PHE	0	-0.014	0.006	32.954	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	431	ARG	1	0.938	0.974	35.457	0.043	0.043	0.000	0.000	0.000	0.000
432	A	432	TYR	0	0.009	-0.003	37.180	-0.004	-0.004	0.000	0.000	0.000	0.000
433	A	433	TYR	0	0.024	0.005	37.190	0.002	0.002	0.000	0.000	0.000	0.000
434	A	434	ARG	1	0.813	0.927	32.276	0.061	0.061	0.000	0.000	0.000	0.000
435	A	435	LEU	0	0.049	0.024	27.934	-0.005	-0.005	0.000	0.000	0.000	0.000
436	A	436	ASN	0	0.005	0.011	27.649	0.000	0.000	0.000	0.000	0.000	0.000
437	A	437	GLY	0	-0.026	-0.029	26.954	0.002	0.002	0.000	0.000	0.000	0.000
438	A	438	ASP	-1	-0.754	-0.880	24.627	-0.178	-0.178	0.000	0.000	0.000	0.000
439	A	439	MET	0	-0.013	-0.001	20.158	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	440	LEU	0	0.039	0.012	21.587	0.006	0.006	0.000	0.000	0.000	0.000
441	A	441	ARG	1	0.893	0.930	24.010	0.112	0.112	0.000	0.000	0.000	0.000
442	A	442	LYS	1	0.952	1.015	16.306	0.309	0.309	0.000	0.000	0.000	0.000
443	A	443	ILE	0	0.037	0.010	18.756	-0.010	-0.010	0.000	0.000	0.000	0.000
444	A	444	GLN	0	0.020	0.011	21.302	0.019	0.019	0.000	0.000	0.000	0.000
445	A	445	ILE	0	-0.047	-0.034	23.707	0.011	0.011	0.000	0.000	0.000	0.000
446	A	446	HIS	0	-0.035	-0.012	18.648	-0.025	-0.025	0.000	0.000	0.000	0.000
447	A	447	LEU	0	-0.034	-0.006	22.846	0.008	0.008	0.000	0.000	0.000	0.000
448	A	448	LEU	0	0.005	0.017	26.016	0.002	0.002	0.000	0.000	0.000	0.000

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