FMO DATABASE

FMODB ID: 39R2L

Calculation Name: 1VFF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VFF

Chain ID: A

ChEMBL ID:

UniProt ID: O58104

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	423
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8891880.616224
FMO2-HF: Nuclear repulsion	8717504.755579
FMO2-HF: Total energy	-174375.860645
FMO2-MP2: Total energy	-174892.664793

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.
-3.531	-0.202	0.016	-1.459	-1.887	0.005

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 : 0.017 / q_NPA : -0.001

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	-0.033	0.002	3.450	-1.154	1.485	0.006	-1.312	-1.334	0.005
4	A	4	LYS	1	0.903	0.944	4.461	-2.093	-1.726	0.008	-0.073	-0.302	0.000
5	A	5	PHE	0	0.021	0.010	7.553	-0.075	-0.075	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.015	0.007	11.194	0.104	0.104	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.811	-0.906	13.704	0.203	0.203	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.077	-0.053	15.714	-0.060	-0.060	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.051	-0.007	15.806	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.029	-0.018	17.727	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.041	0.020	13.558	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.040	0.018	19.648	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.051	0.003	22.986	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.033	0.008	25.758	0.014	0.014	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.030	0.031	28.962	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.019	-0.014	32.609	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.007	-0.019	35.815	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.042	-0.038	39.016	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.045	0.037	35.645	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.034	0.019	34.800	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.730	-0.813	38.240	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.016	0.011	41.090	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.042	-0.038	44.286	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.064	0.039	43.221	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.922	0.934	47.164	0.036	0.036	0.000	0.000	0.000	0.000
26	A	26	TRP	0	0.025	0.025	49.017	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.033	-0.021	45.333	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.841	-0.954	47.497	-0.042	-0.042	0.000	0.000	0.000	0.000
29	A	29	TRP	0	0.032	0.007	43.341	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.059	0.046	47.877	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.030	-0.015	49.506	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.020	-0.018	50.521	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.814	-0.889	46.028	-0.056	-0.056	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.008	-0.013	50.571	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.083	-0.017	53.729	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.006	0.013	53.204	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.827	0.942	52.192	0.045	0.045	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.043	-0.048	49.225	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.015	-0.014	46.463	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.032	0.034	44.442	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.929	0.987	44.291	0.072	0.072	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.045	0.024	47.504	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.044	0.023	44.819	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.847	0.940	44.559	0.056	0.056	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.011	-0.012	40.286	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.014	0.035	35.981	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.036	0.014	39.439	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.008	-0.011	35.127	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	TRP	0	-0.047	-0.018	39.419	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.899	-0.958	42.388	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.001	-0.002	38.616	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.037	-0.035	37.095	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.996	0.993	35.923	0.032	0.032	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.870	-0.928	35.361	-0.051	-0.051	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.753	-0.831	33.076	-0.083	-0.083	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.030	0.012	31.353	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.022	-0.006	30.383	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.015	0.020	28.612	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.012	-0.003	27.087	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.032	-0.029	25.647	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.088	-0.049	25.343	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.029	-0.015	23.085	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.019	0.006	20.703	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.034	-0.015	20.501	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.064	0.035	20.021	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.015	-0.007	23.155	0.017	0.017	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.015	-0.026	25.163	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.762	0.892	28.065	0.088	0.088	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.025	0.015	29.709	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.021	0.001	33.328	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.006	0.019	36.672	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.765	-0.845	40.024	-0.045	-0.045	0.000	0.000	0.000	0.000
73	A	73	TRP	0	0.062	0.015	42.998	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.094	-0.061	45.575	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.830	0.909	43.827	0.041	0.041	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.028	0.009	45.053	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.007	0.001	48.537	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.031	0.036	51.505	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.872	-0.948	52.983	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.822	-0.931	55.438	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.019	0.005	55.577	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.830	0.916	56.514	0.018	0.018	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.022	0.017	48.929	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.035	-0.031	50.461	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.822	-0.926	49.935	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.856	-0.917	49.186	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.023	-0.024	46.426	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.015	-0.002	44.991	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	MET	0	0.045	0.012	44.414	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.916	0.981	42.927	0.034	0.034	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.023	-0.054	39.540	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.872	0.916	39.524	0.007	0.007	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.876	-0.907	39.880	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.034	-0.030	35.964	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.026	-0.021	35.394	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.804	-0.876	35.005	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.020	-0.003	34.857	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.014	-0.007	31.042	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.002	0.000	30.600	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.073	-0.034	31.212	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.867	0.931	29.567	0.035	0.035	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.004	0.002	26.980	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.069	-0.022	25.958	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.006	-0.013	24.981	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.008	-0.001	27.500	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.036	-0.015	27.062	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.033	0.011	30.408	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.060	-0.028	33.575	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.046	0.019	35.550	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	HIS	0	-0.014	-0.004	38.708	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.073	0.015	33.651	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.019	-0.011	36.512	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.044	-0.003	41.374	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.008	-0.009	44.134	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.067	0.040	47.022	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.008	-0.005	50.131	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	TRP	0	-0.078	-0.056	52.556	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.045	0.040	48.702	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	MET	0	0.010	-0.001	49.466	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.924	0.990	52.925	0.027	0.027	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.868	0.959	55.845	0.019	0.019	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.053	-0.033	55.135	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.031	0.013	51.095	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.058	0.023	45.624	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.052	-0.018	49.747	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.863	0.930	52.201	0.023	0.023	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.763	-0.877	52.490	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.826	-0.915	53.559	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.110	-0.078	52.962	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.006	-0.011	48.887	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.976	0.999	50.828	0.011	0.011	0.000	0.000	0.000	0.000
132	A	132	HIS	0	-0.011	-0.018	52.212	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	TRP	0	-0.042	-0.020	41.736	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.895	-0.957	47.719	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.898	0.966	49.011	0.015	0.015	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.097	-0.059	42.069	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.019	0.001	42.665	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.900	-0.949	45.144	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.814	0.905	47.337	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.045	-0.036	41.607	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.018	0.008	42.245	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.874	-0.920	42.857	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.057	-0.013	41.431	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.009	-0.009	37.280	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.890	-0.942	38.112	0.012	0.012	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.932	0.967	36.130	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.021	-0.009	32.972	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.954	0.966	30.935	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.038	-0.009	26.848	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.069	0.038	31.532	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.000	0.016	32.381	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.009	-0.029	34.442	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.006	-0.017	37.421	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	ASN	0	0.059	0.039	33.389	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.862	-0.918	32.428	-0.091	-0.091	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.068	0.030	35.845	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	MET	0	-0.011	-0.013	37.703	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.006	0.018	35.695	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	TYR	0	0.051	0.023	38.982	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.028	-0.016	41.590	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.017	-0.015	39.818	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.051	0.015	40.734	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.062	0.047	43.900	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.042	-0.020	46.662	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.039	-0.005	44.800	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.005	-0.021	44.305	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.060	-0.007	47.310	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.047	-0.051	42.191	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	TRP	0	0.065	0.017	38.539	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.070	0.054	46.304	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.042	-0.025	47.546	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	PHE	0	-0.011	-0.019	48.644	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.055	-0.020	50.499	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.966	0.985	50.315	0.041	0.041	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.054	-0.045	51.279	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.103	0.047	49.965	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.010	-0.007	50.563	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.938	0.969	52.216	0.031	0.031	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.066	0.044	46.962	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.035	0.001	44.612	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.923	0.972	48.144	0.025	0.025	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.033	0.019	46.077	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.032	0.017	43.775	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.007	-0.007	44.575	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	ASN	0	0.006	-0.017	46.691	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.003	0.022	42.226	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.002	0.009	40.498	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.811	0.902	43.378	0.019	0.019	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.021	0.012	44.536	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	HIS	0	0.000	0.010	36.837	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.004	-0.006	41.748	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.011	-0.012	43.461	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.018	0.008	41.362	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.035	-0.048	36.037	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.969	-0.979	40.796	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.002	0.004	43.916	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.059	-0.025	39.536	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	HIS	1	0.839	0.909	35.540	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.018	0.023	38.192	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.825	0.940	37.808	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.053	-0.027	35.710	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.974	0.995	28.379	-0.040	-0.040	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.019	-0.003	33.537	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.052	0.032	32.265	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.065	-0.024	32.683	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.010	0.015	30.367	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.805	0.896	31.151	0.069	0.069	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.008	0.003	30.518	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.052	-0.038	28.378	0.009	0.009	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.017	0.032	29.005	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.029	-0.007	26.390	0.007	0.007	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.042	-0.016	29.805	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.013	0.001	29.581	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	PRO	0	0.014	0.020	33.712	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.013	-0.014	36.146	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.035	-0.021	38.300	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.732	-0.860	36.194	-0.085	-0.085	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.829	0.916	38.657	0.069	0.069	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.779	-0.904	40.415	-0.055	-0.055	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.911	0.964	42.524	0.049	0.049	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.785	-0.904	40.622	-0.064	-0.064	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.852	0.927	34.379	0.072	0.072	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.864	0.919	38.944	0.044	0.044	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.042	-0.020	41.332	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.036	0.015	36.173	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.775	-0.877	36.750	-0.050	-0.050	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.848	0.925	37.934	0.046	0.046	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.014	0.005	38.857	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.752	-0.846	33.467	-0.076	-0.076	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.016	-0.021	36.398	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.073	-0.027	38.359	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.024	-0.018	34.890	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	ASN	0	-0.006	-0.016	33.084	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	TRP	0	0.050	-0.011	29.771	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	HIS	0	0.038	0.028	36.180	0.005	0.005	0.000	0.000	0.000	0.000
236	A	236	PHE	0	-0.029	-0.027	37.545	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.040	0.013	32.447	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.825	-0.878	36.581	-0.024	-0.024	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.081	-0.034	38.253	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.015	0.013	36.197	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	TRP	0	0.021	0.004	33.433	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	SER	0	0.013	0.006	39.743	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.058	0.037	42.590	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.831	0.906	44.608	0.007	0.007	0.000	0.000	0.000	0.000
245	A	245	TYR	0	0.043	0.030	42.231	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.879	0.942	45.704	0.034	0.034	0.000	0.000	0.000	0.000
247	A	247	GLY	0	-0.003	-0.009	46.846	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.080	-0.039	49.423	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	PHE	0	0.049	0.022	51.694	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.984	0.998	53.313	0.018	0.018	0.000	0.000	0.000	0.000
251	A	251	THR	0	0.030	0.026	48.739	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	TYR	0	-0.047	-0.033	48.738	0.002	0.002	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.941	0.965	48.746	0.012	0.012	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.036	-0.002	44.423	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	PRO	0	0.032	0.015	47.039	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.050	-0.023	42.787	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	SER	0	0.026	0.013	41.430	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.751	-0.860	35.518	0.008	0.008	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.032	-0.015	33.813	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.798	-0.879	31.938	0.014	0.014	0.000	0.000	0.000	0.000
261	A	261	PHE	0	-0.043	-0.021	27.780	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.005	0.004	28.217	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	GLY	0	-0.001	0.007	27.187	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	264	VAL	0	-0.034	-0.035	25.072	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	ASN	0	0.003	0.015	26.034	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	266	TYR	0	-0.025	-0.038	23.742	0.016	0.016	0.000	0.000	0.000	0.000
267	A	267	TYR	0	0.000	-0.028	25.867	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.008	-0.016	27.017	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.003	0.002	28.646	0.008	0.008	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.033	-0.021	30.466	0.003	0.003	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.782	-0.875	34.170	-0.107	-0.107	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.047	-0.038	36.337	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.867	0.930	39.366	0.061	0.061	0.000	0.000	0.000	0.000
274	A	274	HIS	0	0.028	0.009	42.501	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	THR	0	-0.089	-0.044	45.509	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	TRP	0	0.123	0.041	48.829	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	ASN	0	0.024	0.007	51.324	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	PRO	0	0.056	0.030	50.801	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.011	-0.002	51.411	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.847	0.914	47.454	0.054	0.054	0.000	0.000	0.000	0.000
281	A	281	PHE	0	0.018	0.001	45.620	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.057	-0.020	46.773	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	PHE	0	0.033	0.007	42.010	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.861	-0.900	44.067	-0.058	-0.058	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.021	0.008	38.314	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.851	0.928	38.618	0.093	0.093	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.040	0.018	34.944	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.021	-0.007	31.746	0.003	0.003	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.859	-0.889	32.683	-0.149	-0.149	0.000	0.000	0.000	0.000
290	A	290	ILE	0	-0.050	-0.035	26.826	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	291	SER	0	0.030	0.019	26.047	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.852	-0.926	27.724	-0.167	-0.167	0.000	0.000	0.000	0.000
293	A	293	ARG	1	0.810	0.893	25.208	0.254	0.254	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.797	0.898	28.519	0.150	0.150	0.000	0.000	0.000	0.000
295	A	295	THR	0	0.012	0.005	28.749	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	296	GLN	0	0.048	0.028	30.888	0.005	0.005	0.000	0.000	0.000	0.000
297	A	297	MET	0	-0.072	-0.022	33.743	0.004	0.004	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.002	-0.022	34.174	0.005	0.005	0.000	0.000	0.000	0.000
299	A	299	TRP	0	-0.034	-0.025	30.450	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	SER	0	0.059	0.023	28.788	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	301	VAL	0	0.022	0.034	22.993	0.005	0.005	0.000	0.000	0.000	0.000
302	A	302	TYR	0	0.036	-0.010	23.985	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	303	PRO	0	0.087	0.052	18.854	0.028	0.028	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.976	1.005	19.817	0.239	0.239	0.000	0.000	0.000	0.000
305	A	305	GLY	0	-0.015	-0.022	20.811	0.024	0.024	0.000	0.000	0.000	0.000
306	A	306	ILE	0	0.027	0.023	19.290	0.026	0.026	0.000	0.000	0.000	0.000
307	A	307	TYR	0	-0.050	-0.040	17.174	0.023	0.023	0.000	0.000	0.000	0.000
308	A	308	MET	0	-0.030	-0.016	20.279	0.030	0.030	0.000	0.000	0.000	0.000
309	A	309	ALA	0	-0.025	-0.011	23.771	0.021	0.021	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.040	0.016	19.339	0.018	0.018	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.993	1.002	21.784	0.082	0.082	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.813	0.903	23.815	0.105	0.105	0.000	0.000	0.000	0.000
313	A	313	ALA	0	0.039	0.021	26.309	0.011	0.011	0.000	0.000	0.000	0.000
314	A	314	SER	0	-0.031	-0.020	24.249	0.012	0.012	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.866	0.944	26.393	0.057	0.057	0.000	0.000	0.000	0.000
316	A	316	TYR	0	-0.060	-0.071	29.615	0.002	0.002	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.008	0.023	28.263	0.005	0.005	0.000	0.000	0.000	0.000
318	A	318	ARG	1	0.811	0.903	28.466	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	319	PRO	0	0.006	0.014	24.771	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.029	-0.020	22.904	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	321	TYR	0	0.016	0.015	22.714	0.009	0.009	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.006	0.026	19.889	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	323	THR	0	-0.029	-0.047	23.442	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.812	-0.890	25.989	-0.098	-0.098	0.000	0.000	0.000	0.000
325	A	325	ASN	0	0.038	0.012	21.801	-0.025	-0.025	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.024	0.033	24.447	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	327	ILE	0	-0.006	0.003	24.555	0.005	0.005	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.014	0.026	27.312	0.003	0.003	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.049	-0.033	27.024	0.002	0.002	0.000	0.000	0.000	0.000
330	A	330	LEU	0	0.033	0.011	30.047	0.003	0.003	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.757	-0.872	26.024	-0.256	-0.256	0.000	0.000	0.000	0.000
332	A	332	ASP	-1	-0.730	-0.865	24.112	-0.265	-0.265	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.737	-0.816	19.886	-0.420	-0.420	0.000	0.000	0.000	0.000
334	A	334	TRP	0	-0.004	-0.006	21.010	-0.031	-0.031	0.000	0.000	0.000	0.000
335	A	335	ARG	1	0.813	0.910	22.088	0.199	0.199	0.000	0.000	0.000	0.000
336	A	336	VAL	0	0.005	0.011	16.989	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	337	GLU	-1	-0.867	-0.934	17.319	-0.469	-0.469	0.000	0.000	0.000	0.000
338	A	338	PHE	0	-0.003	0.000	17.858	-0.028	-0.028	0.000	0.000	0.000	0.000
339	A	339	ILE	0	0.000	0.002	17.202	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	340	ILE	0	0.009	0.007	12.595	-0.013	-0.013	0.000	0.000	0.000	0.000
341	A	341	GLN	0	0.012	0.002	14.293	0.002	0.002	0.000	0.000	0.000	0.000
342	A	342	HIS	0	-0.095	-0.067	16.074	0.054	0.054	0.000	0.000	0.000	0.000
343	A	343	LEU	0	0.020	0.008	13.613	0.035	0.035	0.000	0.000	0.000	0.000
344	A	344	GLN	0	0.039	0.030	10.760	0.097	0.097	0.000	0.000	0.000	0.000
345	A	345	TYR	0	0.016	-0.001	12.538	0.067	0.067	0.000	0.000	0.000	0.000
346	A	346	VAL	0	-0.046	-0.022	15.361	0.062	0.062	0.000	0.000	0.000	0.000
347	A	347	HIS	1	0.819	0.907	8.005	0.308	0.308	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.869	0.923	12.317	0.288	0.288	0.000	0.000	0.000	0.000
349	A	349	ALA	0	-0.036	-0.018	13.126	0.065	0.065	0.000	0.000	0.000	0.000
350	A	350	ILE	0	-0.029	-0.012	13.299	0.036	0.036	0.000	0.000	0.000	0.000
351	A	351	GLU	-1	-0.821	-0.913	8.952	0.055	0.055	0.000	0.000	0.000	0.000
352	A	352	ASP	-1	-0.888	-0.901	13.007	-0.104	-0.104	0.000	0.000	0.000	0.000
353	A	353	GLY	0	0.004	-0.002	16.127	0.008	0.008	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.070	-0.031	18.113	0.006	0.006	0.000	0.000	0.000	0.000
355	A	355	ASP	-1	-0.750	-0.838	18.613	0.055	0.055	0.000	0.000	0.000	0.000
356	A	356	VAL	0	-0.029	-0.014	17.979	-0.011	-0.011	0.000	0.000	0.000	0.000
357	A	357	ARG	1	0.826	0.855	18.489	-0.042	-0.042	0.000	0.000	0.000	0.000
358	A	358	GLY	0	0.024	0.005	19.668	0.013	0.013	0.000	0.000	0.000	0.000
359	A	359	TYR	0	-0.047	-0.033	18.613	-0.019	-0.019	0.000	0.000	0.000	0.000
360	A	360	PHE	0	-0.050	-0.022	20.518	0.004	0.004	0.000	0.000	0.000	0.000
361	A	361	TYR	0	0.027	-0.010	22.062	-0.013	-0.013	0.000	0.000	0.000	0.000
362	A	362	TRP	0	-0.109	-0.072	23.822	0.019	0.019	0.000	0.000	0.000	0.000
363	A	363	SER	0	0.044	0.018	27.305	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	364	PHE	0	0.021	0.017	27.185	-0.013	-0.013	0.000	0.000	0.000	0.000
365	A	365	MET	0	-0.012	-0.018	28.447	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	366	ASP	-1	-0.675	-0.784	31.223	-0.139	-0.139	0.000	0.000	0.000	0.000
367	A	367	ASN	0	-0.051	-0.065	33.037	0.012	0.012	0.000	0.000	0.000	0.000
368	A	368	TYR	0	-0.072	-0.043	36.368	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.855	-0.930	34.327	-0.104	-0.104	0.000	0.000	0.000	0.000
370	A	370	TRP	0	0.025	-0.012	36.983	0.005	0.005	0.000	0.000	0.000	0.000
371	A	371	LYS	1	0.762	0.906	41.092	0.064	0.064	0.000	0.000	0.000	0.000
372	A	372	GLU	-1	-0.811	-0.881	39.277	-0.080	-0.080	0.000	0.000	0.000	0.000
373	A	373	GLY	0	-0.046	-0.017	41.460	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	374	PHE	0	0.028	-0.002	39.257	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	375	GLY	0	-0.018	0.010	38.344	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	376	PRO	0	-0.016	-0.008	34.901	-0.007	-0.007	0.000	0.000	0.000	0.000
377	A	377	ARG	1	0.827	0.917	32.068	0.121	0.121	0.000	0.000	0.000	0.000
378	A	378	PHE	0	0.046	0.008	28.803	-0.013	-0.013	0.000	0.000	0.000	0.000
379	A	379	GLY	0	-0.016	0.024	28.013	-0.011	-0.011	0.000	0.000	0.000	0.000
380	A	380	LEU	0	-0.002	0.024	22.761	-0.009	-0.009	0.000	0.000	0.000	0.000
381	A	381	VAL	0	-0.030	-0.023	26.204	-0.006	-0.006	0.000	0.000	0.000	0.000
382	A	382	GLU	-1	-0.834	-0.892	29.217	-0.134	-0.134	0.000	0.000	0.000	0.000
383	A	383	VAL	0	-0.024	-0.020	32.040	0.006	0.006	0.000	0.000	0.000	0.000
384	A	384	ASP	-1	-0.813	-0.882	35.580	-0.086	-0.086	0.000	0.000	0.000	0.000
385	A	385	TYR	0	-0.017	-0.039	36.933	0.002	0.002	0.000	0.000	0.000	0.000
386	A	386	GLN	0	-0.013	0.010	41.498	0.003	0.003	0.000	0.000	0.000	0.000
387	A	387	THR	0	-0.025	-0.010	40.820	0.005	0.005	0.000	0.000	0.000	0.000
388	A	388	PHE	0	-0.028	-0.028	39.775	0.004	0.004	0.000	0.000	0.000	0.000
389	A	389	GLU	-1	-0.774	-0.855	36.855	-0.083	-0.083	0.000	0.000	0.000	0.000
390	A	390	ARG	1	0.733	0.818	32.563	0.074	0.074	0.000	0.000	0.000	0.000
391	A	391	ARG	1	0.813	0.861	31.646	0.101	0.101	0.000	0.000	0.000	0.000
392	A	392	PRO	0	-0.010	-0.010	26.572	-0.007	-0.007	0.000	0.000	0.000	0.000
393	A	393	ARG	1	0.742	0.842	25.833	0.163	0.163	0.000	0.000	0.000	0.000
394	A	394	LYS	1	0.888	0.918	18.909	0.391	0.391	0.000	0.000	0.000	0.000
395	A	395	SER	0	0.005	-0.032	20.466	-0.013	-0.013	0.000	0.000	0.000	0.000
396	A	396	ALA	0	0.008	0.015	20.555	-0.019	-0.019	0.000	0.000	0.000	0.000
397	A	397	TYR	0	0.037	0.017	20.248	0.012	0.012	0.000	0.000	0.000	0.000
398	A	398	VAL	0	-0.014	0.009	15.058	-0.013	-0.013	0.000	0.000	0.000	0.000
399	A	399	TYR	0	-0.020	-0.036	16.349	-0.027	-0.027	0.000	0.000	0.000	0.000
400	A	400	GLY	0	0.041	0.018	17.730	0.019	0.019	0.000	0.000	0.000	0.000
401	A	401	GLU	-1	-0.888	-0.957	12.798	-0.328	-0.328	0.000	0.000	0.000	0.000
402	A	402	ILE	0	-0.013	0.014	12.550	0.019	0.019	0.000	0.000	0.000	0.000
403	A	403	ALA	0	-0.006	0.003	14.080	0.057	0.057	0.000	0.000	0.000	0.000
404	A	404	ARG	1	0.851	0.930	16.442	0.203	0.203	0.000	0.000	0.000	0.000
405	A	405	SER	0	-0.032	-0.032	11.252	0.033	0.033	0.000	0.000	0.000	0.000
406	A	406	LYS	1	0.827	0.930	11.714	0.084	0.084	0.000	0.000	0.000	0.000
407	A	407	GLU	-1	-0.818	-0.918	7.020	0.132	0.132	0.000	0.000	0.000	0.000
408	A	408	ILE	0	-0.013	0.002	8.459	-0.013	-0.013	0.000	0.000	0.000	0.000
409	A	409	LYS	1	0.892	0.938	6.272	0.010	0.010	0.000	0.000	0.000	0.000
410	A	410	ASP	-1	-0.809	-0.915	3.541	-3.064	-2.741	0.002	-0.074	-0.251	0.000
411	A	411	GLU	-1	-0.880	-0.929	5.477	-0.361	-0.361	0.000	0.000	0.000	0.000
412	A	412	LEU	0	0.002	0.002	8.938	0.215	0.215	0.000	0.000	0.000	0.000
413	A	413	LEU	0	-0.018	-0.012	6.237	0.239	0.239	0.000	0.000	0.000	0.000
414	A	414	LYS	1	0.944	0.968	8.419	1.111	1.111	0.000	0.000	0.000	0.000
415	A	415	ARG	1	0.793	0.894	9.955	0.940	0.940	0.000	0.000	0.000	0.000
416	A	416	TYR	0	-0.055	-0.068	12.818	0.118	0.118	0.000	0.000	0.000	0.000
417	A	417	GLY	0	0.001	0.008	11.585	0.091	0.091	0.000	0.000	0.000	0.000
418	A	418	LEU	0	-0.058	-0.029	12.639	0.076	0.076	0.000	0.000	0.000	0.000
419	A	419	PRO	0	-0.007	-0.003	11.628	-0.134	-0.134	0.000	0.000	0.000	0.000
420	A	420	GLU	-1	-0.833	-0.935	11.565	-0.601	-0.601	0.000	0.000	0.000	0.000
421	A	421	LEU	0	-0.078	-0.043	11.981	-0.019	-0.019	0.000	0.000	0.000	0.000
422	A	422	GLN	0	-0.018	-0.012	6.254	0.112	0.112	0.000	0.000	0.000	0.000
423	A	423	LEU	0	0.017	0.040	7.352	-0.029	-0.029	0.000	0.000	0.000	0.000

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