FMO DATABASE

FMODB ID: JLG89

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	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	423
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8892131.298293
FMO2-HF: Nuclear repulsion	8717758.530113
FMO2-HF: Total energy	-174372.768181
FMO2-MP2: Total energy	-174889.912038

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.
-1.697	0.962	0.068	-1.005	-1.723	0.001

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 : -0.018 / q_NPA : -0.032

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	-0.023	-0.002	3.381	-0.885	0.957	0.023	-0.839	-1.027	0.000
4	A	4	LYS	1	0.938	0.974	4.110	-2.978	-2.384	0.046	-0.134	-0.506	0.001
5	A	5	PHE	0	-0.002	-0.011	7.523	-0.172	-0.172	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.003	0.003	11.163	0.113	0.113	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.783	-0.878	13.714	0.244	0.244	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.095	-0.071	15.356	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.051	-0.011	15.745	-0.043	-0.043	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.024	-0.014	17.700	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.034	0.021	13.519	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.035	0.015	19.578	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.043	0.008	22.889	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.044	0.012	25.660	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.005	0.027	28.859	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.033	0.000	32.502	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.012	-0.022	35.709	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.013	-0.024	38.916	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.007	0.003	35.495	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.085	0.029	34.693	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.745	-0.811	38.131	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.015	0.006	40.991	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.075	-0.075	44.182	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.043	0.037	43.004	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.951	0.953	47.060	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	TRP	0	0.034	0.032	49.239	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.026	-0.004	45.372	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.834	-0.951	47.397	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	29	TRP	0	0.027	0.009	43.276	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.053	0.055	47.750	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.036	-0.021	49.384	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.015	-0.025	50.381	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.814	-0.905	45.745	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.029	0.000	50.435	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.116	-0.023	53.597	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.004	0.008	53.059	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.824	0.944	52.132	0.019	0.019	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.060	-0.065	49.068	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.007	0.010	46.490	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.034	0.028	44.067	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.945	0.988	44.047	0.025	0.025	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.062	0.034	47.358	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.049	0.017	44.680	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.911	0.966	44.516	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.001	-0.011	40.069	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.020	0.027	35.999	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.041	0.023	39.439	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.004	-0.011	35.478	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	TRP	0	-0.036	-0.021	39.397	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.892	-0.953	42.308	0.014	0.014	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.034	-0.018	38.641	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.026	-0.015	37.082	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.989	0.988	35.917	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.885	-0.932	35.358	0.033	0.033	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.779	-0.861	33.083	0.016	0.016	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.036	0.014	31.348	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.020	0.001	30.378	0.011	0.011	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.017	0.010	28.635	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.020	-0.004	27.174	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.031	-0.043	25.643	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.053	-0.025	25.342	0.012	0.012	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.061	-0.027	23.051	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.023	-0.002	20.703	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.031	-0.013	20.495	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.046	0.037	19.500	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.046	-0.008	23.122	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.029	-0.034	25.112	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.811	0.928	27.997	0.022	0.022	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.013	0.012	29.628	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.021	-0.008	33.243	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.008	0.026	36.586	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.758	-0.841	39.946	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	TRP	0	0.058	0.012	42.910	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.109	-0.072	45.490	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.845	0.923	43.748	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.023	0.005	44.770	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.005	0.005	48.465	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.022	0.032	51.427	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.946	-1.009	52.896	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.905	-0.968	55.357	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.013	-0.017	55.499	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.912	0.973	56.428	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.028	0.019	48.858	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.011	-0.009	50.560	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.812	-0.924	50.025	0.018	0.018	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.875	-0.928	49.139	0.016	0.016	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.074	-0.049	46.381	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.014	0.004	44.934	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	MET	0	0.030	0.004	44.368	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.938	0.999	42.800	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.041	-0.079	39.398	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.971	0.992	39.479	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.941	-0.969	39.850	0.032	0.032	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.027	-0.016	35.888	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.037	-0.023	35.270	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.851	-0.924	34.981	0.047	0.047	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.023	-0.006	34.797	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.019	-0.012	31.265	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.006	0.006	30.583	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.082	-0.037	30.826	0.008	0.008	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.877	0.941	29.497	-0.062	-0.062	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.001	0.003	26.614	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.069	-0.013	25.828	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.008	-0.014	25.131	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.016	-0.005	27.473	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.019	-0.007	27.445	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.025	0.002	30.348	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.045	-0.021	33.515	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.026	0.007	35.468	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.004	0.002	38.635	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.058	0.012	33.596	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.021	-0.011	36.759	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.051	-0.007	41.255	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.001	-0.002	44.020	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.073	0.039	46.916	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.016	0.004	50.030	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	TRP	0	-0.090	-0.077	52.357	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.037	0.038	48.575	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	MET	0	0.007	-0.007	49.877	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.910	0.997	52.812	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.928	0.984	55.738	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.034	-0.020	55.020	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.027	0.011	50.984	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.062	0.030	45.617	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.062	-0.017	49.640	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.879	0.932	52.087	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.812	-0.906	52.397	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.819	-0.917	53.471	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.113	-0.078	52.821	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.012	-0.003	48.412	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.966	0.997	50.752	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	HIS	0	-0.033	-0.023	52.041	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	TRP	0	-0.039	-0.019	41.764	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.864	-0.941	47.648	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.980	1.000	48.953	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.115	-0.058	41.948	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.015	-0.001	42.787	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.907	-0.952	45.095	0.012	0.012	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.823	0.924	47.297	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.047	-0.036	41.525	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.028	0.008	42.202	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.880	-0.935	42.830	0.021	0.021	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.043	-0.008	41.180	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.007	-0.011	37.420	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.888	-0.918	38.088	0.040	0.040	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.891	0.934	34.862	-0.049	-0.049	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.020	0.000	32.910	0.006	0.006	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.924	0.958	30.911	-0.056	-0.056	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.031	-0.004	26.944	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.069	0.040	31.492	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.001	0.015	32.307	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.007	-0.030	34.368	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.005	-0.016	37.351	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ASN	0	0.089	0.030	33.416	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.906	-0.952	32.550	-0.046	-0.046	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.063	0.028	35.724	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	MET	0	-0.029	-0.019	37.603	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.021	0.030	35.539	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	TYR	0	0.019	0.011	38.844	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.032	-0.016	41.459	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	MET	0	0.008	-0.008	39.869	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.038	0.015	40.891	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.088	0.054	43.754	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.028	-0.015	46.567	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.051	-0.010	44.837	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.017	-0.025	44.383	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.055	0.003	47.155	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.083	-0.065	42.194	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	TRP	0	0.060	0.014	38.568	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.058	0.041	46.189	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.036	-0.020	47.412	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	PHE	0	0.005	-0.011	49.069	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.059	-0.016	50.360	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.964	0.981	50.168	0.023	0.023	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.048	-0.045	51.134	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.096	0.045	49.824	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.006	-0.009	50.428	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.934	0.961	52.089	0.017	0.017	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.074	0.047	46.762	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.040	0.002	44.503	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.921	0.975	48.027	0.016	0.016	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.020	0.013	45.858	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.046	0.024	43.591	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.004	-0.008	44.469	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	ASN	0	0.012	-0.022	46.595	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.010	0.020	42.004	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.004	0.011	40.565	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.850	0.937	43.286	0.011	0.011	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.023	0.018	44.293	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	HIS	0	-0.005	0.001	36.791	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.007	-0.009	41.681	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.004	-0.003	43.393	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.009	0.009	41.180	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.042	-0.063	36.110	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.978	-0.983	40.745	0.009	0.009	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.001	-0.001	43.874	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.051	-0.021	39.494	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	HIS	1	0.839	0.918	35.673	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.013	0.019	38.175	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.865	0.951	37.780	-0.036	-0.036	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.072	-0.040	35.680	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.964	0.994	27.887	-0.054	-0.054	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.017	0.000	33.495	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.048	0.029	32.199	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.051	-0.018	32.603	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.006	0.014	30.474	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.845	0.925	31.035	0.048	0.048	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.008	0.015	30.395	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.055	-0.038	28.166	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.005	0.024	28.859	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.028	-0.003	26.226	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.035	-0.015	29.646	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.018	-0.001	29.369	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	PRO	0	0.002	0.017	33.547	0.006	0.006	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.002	-0.010	36.031	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.041	-0.023	38.383	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.755	-0.894	36.172	-0.099	-0.099	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.883	0.948	38.707	0.067	0.067	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.784	-0.906	40.114	-0.071	-0.071	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.922	0.969	42.424	0.054	0.054	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.819	-0.928	40.349	-0.061	-0.061	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.865	0.958	34.764	0.089	0.089	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.979	0.995	38.794	0.054	0.054	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.045	-0.025	41.186	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.041	0.018	35.994	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.873	-0.937	36.369	-0.067	-0.067	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.840	0.938	37.792	0.046	0.046	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.025	0.010	38.630	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.783	-0.885	33.301	-0.073	-0.073	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.007	-0.015	36.263	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.072	-0.036	38.230	0.004	0.004	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.052	-0.023	34.743	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	ASN	0	0.021	-0.008	32.715	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	TRP	0	0.025	-0.021	29.730	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	HIS	0	0.044	0.028	36.065	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	PHE	0	-0.029	-0.028	37.237	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.033	0.010	32.502	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.826	-0.890	36.516	-0.034	-0.034	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.096	-0.046	38.160	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.009	0.016	36.194	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	TRP	0	0.008	-0.005	33.515	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	SER	0	-0.006	-0.006	39.674	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.060	0.032	42.515	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.850	0.922	44.511	0.016	0.016	0.000	0.000	0.000	0.000
245	A	245	TYR	0	0.058	0.037	42.054	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.850	0.929	45.602	0.031	0.031	0.000	0.000	0.000	0.000
247	A	247	GLY	0	-0.008	-0.013	46.727	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.083	-0.035	49.302	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	PHE	0	0.049	0.024	51.565	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.985	0.996	52.978	0.015	0.015	0.000	0.000	0.000	0.000
251	A	251	THR	0	0.025	0.024	48.793	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	TYR	0	-0.069	-0.051	48.653	0.002	0.002	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.974	0.983	48.652	0.014	0.014	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.034	-0.002	44.322	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	PRO	0	0.023	0.014	46.991	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.010	-0.007	42.872	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	SER	0	0.010	0.013	41.231	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.754	-0.866	35.632	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.023	-0.001	33.632	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.799	-0.882	31.992	0.016	0.016	0.000	0.000	0.000	0.000
261	A	261	PHE	0	-0.040	-0.017	27.709	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.002	0.008	28.142	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	GLY	0	-0.004	0.002	27.096	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	VAL	0	-0.021	-0.025	24.921	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	ASN	0	0.008	0.024	25.914	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	TYR	0	-0.034	-0.045	23.519	0.005	0.005	0.000	0.000	0.000	0.000
267	A	267	TYR	0	0.009	-0.022	25.715	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.006	0.002	26.847	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.006	-0.007	28.475	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.025	-0.009	30.294	0.006	0.006	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.865	-0.932	34.000	-0.096	-0.096	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.050	-0.038	36.164	0.006	0.006	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.828	0.907	39.198	0.049	0.049	0.000	0.000	0.000	0.000
274	A	274	HIS	0	0.022	0.008	42.332	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	THR	0	-0.061	-0.027	45.345	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	TRP	0	0.083	0.024	48.663	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ASN	0	0.024	0.015	51.119	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	PRO	0	0.062	0.028	50.642	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.004	-0.001	51.260	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.903	0.953	47.323	0.040	0.040	0.000	0.000	0.000	0.000
281	A	281	PHE	0	0.015	-0.001	45.892	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.077	-0.044	46.621	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	PHE	0	0.037	0.011	42.385	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.900	-0.937	43.914	-0.045	-0.045	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.038	0.012	38.117	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.903	0.973	38.582	0.072	0.072	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.032	0.015	34.400	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.009	0.001	31.549	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.885	-0.929	32.518	-0.104	-0.104	0.000	0.000	0.000	0.000
290	A	290	ILE	0	-0.056	-0.039	26.640	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	291	SER	0	0.013	0.001	25.998	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.846	-0.928	27.644	-0.124	-0.124	0.000	0.000	0.000	0.000
293	A	293	ARG	1	0.817	0.897	25.015	0.128	0.128	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.808	0.931	28.398	0.104	0.104	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.007	0.003	28.509	0.003	0.003	0.000	0.000	0.000	0.000
296	A	296	GLN	0	0.056	0.025	30.739	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	MET	0	-0.051	-0.011	33.599	0.002	0.002	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.003	-0.025	34.090	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	TRP	0	0.002	-0.013	30.145	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	300	SER	0	0.046	0.019	28.628	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	301	VAL	0	0.031	0.029	22.900	0.004	0.004	0.000	0.000	0.000	0.000
302	A	302	TYR	0	0.027	-0.012	23.846	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	303	PRO	0	0.092	0.052	18.661	0.015	0.015	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.992	1.010	19.645	0.238	0.238	0.000	0.000	0.000	0.000
305	A	305	GLY	0	-0.012	-0.027	20.640	0.012	0.012	0.000	0.000	0.000	0.000
306	A	306	ILE	0	0.018	0.023	19.017	0.018	0.018	0.000	0.000	0.000	0.000
307	A	307	TYR	0	-0.035	-0.022	17.053	0.025	0.025	0.000	0.000	0.000	0.000
308	A	308	MET	0	-0.037	-0.019	20.137	0.024	0.024	0.000	0.000	0.000	0.000
309	A	309	ALA	0	-0.014	-0.011	23.631	0.017	0.017	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.040	0.021	19.531	0.014	0.014	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.996	1.008	21.898	0.137	0.137	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.838	0.933	23.705	0.111	0.111	0.000	0.000	0.000	0.000
313	A	313	ALA	0	0.064	0.032	26.227	0.010	0.010	0.000	0.000	0.000	0.000
314	A	314	SER	0	-0.033	-0.018	24.188	0.011	0.011	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.863	0.937	26.311	0.069	0.069	0.000	0.000	0.000	0.000
316	A	316	TYR	0	-0.052	-0.053	29.533	0.002	0.002	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.004	0.020	28.213	0.006	0.006	0.000	0.000	0.000	0.000
318	A	318	ARG	1	0.823	0.906	28.398	0.009	0.009	0.000	0.000	0.000	0.000
319	A	319	PRO	0	0.001	0.008	24.716	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.021	-0.019	22.927	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	321	TYR	0	0.020	0.020	22.633	0.008	0.008	0.000	0.000	0.000	0.000
322	A	322	ILE	0	0.005	0.028	19.849	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	323	THR	0	-0.050	-0.060	23.333	0.007	0.007	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.841	-0.910	25.866	-0.034	-0.034	0.000	0.000	0.000	0.000
325	A	325	ASN	0	0.054	0.045	21.592	-0.020	-0.020	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.025	0.030	24.307	0.006	0.006	0.000	0.000	0.000	0.000
327	A	327	ILE	0	-0.007	0.009	24.284	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.012	0.028	27.148	0.008	0.008	0.000	0.000	0.000	0.000
329	A	329	THR	0	0.023	-0.015	27.426	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.010	-0.002	29.853	0.005	0.005	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.788	-0.868	25.736	-0.091	-0.091	0.000	0.000	0.000	0.000
332	A	332	ASP	-1	-0.727	-0.845	23.951	-0.064	-0.064	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.750	-0.814	20.002	-0.097	-0.097	0.000	0.000	0.000	0.000
334	A	334	TRP	0	-0.030	-0.023	20.801	-0.017	-0.017	0.000	0.000	0.000	0.000
335	A	335	ARG	1	0.854	0.930	21.906	0.048	0.048	0.000	0.000	0.000	0.000
336	A	336	VAL	0	0.004	0.008	16.760	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	337	GLU	-1	-0.881	-0.944	17.140	-0.254	-0.254	0.000	0.000	0.000	0.000
338	A	338	PHE	0	-0.015	-0.008	17.701	-0.037	-0.037	0.000	0.000	0.000	0.000
339	A	339	ILE	0	0.000	0.001	16.966	-0.018	-0.018	0.000	0.000	0.000	0.000
340	A	340	ILE	0	0.015	0.009	12.556	-0.018	-0.018	0.000	0.000	0.000	0.000
341	A	341	GLN	0	0.043	0.019	14.121	-0.045	-0.045	0.000	0.000	0.000	0.000
342	A	342	HIS	0	-0.098	-0.060	15.898	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	343	LEU	0	0.041	0.016	13.388	0.006	0.006	0.000	0.000	0.000	0.000
344	A	344	GLN	0	0.027	0.024	10.559	0.129	0.129	0.000	0.000	0.000	0.000
345	A	345	TYR	0	0.026	0.003	12.371	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	346	VAL	0	-0.049	-0.021	15.206	0.036	0.036	0.000	0.000	0.000	0.000
347	A	347	HIS	1	0.878	0.946	7.988	0.377	0.377	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.922	0.969	12.212	0.490	0.490	0.000	0.000	0.000	0.000
349	A	349	ALA	0	-0.027	-0.017	13.005	0.041	0.041	0.000	0.000	0.000	0.000
350	A	350	ILE	0	-0.026	-0.009	13.153	0.028	0.028	0.000	0.000	0.000	0.000
351	A	351	GLU	-1	-0.892	-0.955	9.838	-0.120	-0.120	0.000	0.000	0.000	0.000
352	A	352	ASP	-1	-0.900	-0.933	12.948	-0.259	-0.259	0.000	0.000	0.000	0.000
353	A	353	GLY	0	-0.007	-0.008	16.075	0.017	0.017	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.080	-0.033	18.072	0.020	0.020	0.000	0.000	0.000	0.000
355	A	355	ASP	-1	-0.754	-0.830	18.559	0.040	0.040	0.000	0.000	0.000	0.000
356	A	356	VAL	0	-0.019	-0.012	17.882	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	357	ARG	1	0.822	0.847	18.435	-0.033	-0.033	0.000	0.000	0.000	0.000
358	A	358	GLY	0	0.015	0.000	19.605	0.021	0.021	0.000	0.000	0.000	0.000
359	A	359	TYR	0	-0.067	-0.056	18.468	-0.024	-0.024	0.000	0.000	0.000	0.000
360	A	360	PHE	0	-0.041	-0.021	20.419	0.015	0.015	0.000	0.000	0.000	0.000
361	A	361	TYR	0	0.019	-0.014	22.044	-0.016	-0.016	0.000	0.000	0.000	0.000
362	A	362	TRP	0	-0.098	-0.067	23.700	0.014	0.014	0.000	0.000	0.000	0.000
363	A	363	SER	0	0.057	0.012	27.175	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	364	PHE	0	0.006	0.014	27.204	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	365	MET	0	-0.008	-0.018	28.398	0.002	0.002	0.000	0.000	0.000	0.000
366	A	366	ASP	-1	-0.698	-0.829	31.223	-0.033	-0.033	0.000	0.000	0.000	0.000
367	A	367	ASN	0	-0.067	-0.055	33.075	0.004	0.004	0.000	0.000	0.000	0.000
368	A	368	TYR	0	-0.076	-0.039	36.289	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.875	-0.925	35.126	-0.040	-0.040	0.000	0.000	0.000	0.000
370	A	370	TRP	0	0.022	-0.014	36.772	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	LYS	1	0.794	0.921	40.949	0.030	0.030	0.000	0.000	0.000	0.000
372	A	372	GLU	-1	-0.829	-0.885	38.598	-0.038	-0.038	0.000	0.000	0.000	0.000
373	A	373	GLY	0	-0.057	-0.026	41.302	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	PHE	0	0.022	-0.003	39.219	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	375	GLY	0	-0.025	0.009	38.196	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	PRO	0	-0.017	-0.010	34.769	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	377	ARG	1	0.887	0.958	31.642	0.031	0.031	0.000	0.000	0.000	0.000
378	A	378	PHE	0	0.047	0.019	28.917	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	379	GLY	0	-0.006	0.031	27.954	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	380	LEU	0	-0.018	0.019	22.702	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	381	VAL	0	-0.019	-0.017	26.204	0.004	0.004	0.000	0.000	0.000	0.000
382	A	382	GLU	-1	-0.894	-0.939	29.241	-0.020	-0.020	0.000	0.000	0.000	0.000
383	A	383	VAL	0	-0.012	-0.013	32.173	0.006	0.006	0.000	0.000	0.000	0.000
384	A	384	ASP	-1	-0.851	-0.918	35.662	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	385	TYR	0	-0.024	-0.039	37.110	0.001	0.001	0.000	0.000	0.000	0.000
386	A	386	GLN	0	-0.011	0.007	41.580	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	THR	0	-0.013	0.005	41.035	0.001	0.001	0.000	0.000	0.000	0.000
388	A	388	PHE	0	-0.052	-0.038	39.825	0.002	0.002	0.000	0.000	0.000	0.000
389	A	389	GLU	-1	-0.794	-0.875	37.093	0.010	0.010	0.000	0.000	0.000	0.000
390	A	390	ARG	1	0.750	0.842	32.599	-0.012	-0.012	0.000	0.000	0.000	0.000
391	A	391	ARG	1	0.832	0.890	31.969	0.002	0.002	0.000	0.000	0.000	0.000
392	A	392	PRO	0	-0.014	-0.013	26.708	-0.007	-0.007	0.000	0.000	0.000	0.000
393	A	393	ARG	1	0.792	0.891	25.931	0.033	0.033	0.000	0.000	0.000	0.000
394	A	394	LYS	1	0.912	0.940	18.507	0.069	0.069	0.000	0.000	0.000	0.000
395	A	395	SER	0	-0.019	-0.072	20.553	0.010	0.010	0.000	0.000	0.000	0.000
396	A	396	ALA	0	-0.002	0.005	20.626	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	397	TYR	0	0.031	0.014	20.524	0.015	0.015	0.000	0.000	0.000	0.000
398	A	398	VAL	0	-0.015	0.011	15.321	0.016	0.016	0.000	0.000	0.000	0.000
399	A	399	TYR	0	-0.022	-0.035	16.349	0.004	0.004	0.000	0.000	0.000	0.000
400	A	400	GLY	0	0.030	0.013	17.724	0.012	0.012	0.000	0.000	0.000	0.000
401	A	401	GLU	-1	-0.960	-0.994	12.945	0.265	0.265	0.000	0.000	0.000	0.000
402	A	402	ILE	0	-0.018	0.009	12.666	0.034	0.034	0.000	0.000	0.000	0.000
403	A	403	ALA	0	-0.004	0.002	14.070	0.038	0.038	0.000	0.000	0.000	0.000
404	A	404	ARG	1	0.907	0.958	16.420	-0.106	-0.106	0.000	0.000	0.000	0.000
405	A	405	SER	0	-0.008	-0.012	11.110	0.031	0.031	0.000	0.000	0.000	0.000
406	A	406	LYS	1	0.806	0.913	11.623	-0.130	-0.130	0.000	0.000	0.000	0.000
407	A	407	GLU	-1	-0.902	-0.971	7.368	1.050	1.050	0.000	0.000	0.000	0.000
408	A	408	ILE	0	0.002	0.011	8.343	0.013	0.013	0.000	0.000	0.000	0.000
409	A	409	LYS	1	1.003	1.002	6.321	-1.043	-1.043	0.000	0.000	0.000	0.000
410	A	410	ASP	-1	-0.798	-0.910	4.072	0.906	1.129	-0.001	-0.032	-0.190	0.000
411	A	411	GLU	-1	-0.988	-0.994	5.597	-0.225	-0.225	0.000	0.000	0.000	0.000
412	A	412	LEU	0	0.006	-0.001	9.192	-0.087	-0.087	0.000	0.000	0.000	0.000
413	A	413	LEU	0	-0.012	-0.010	5.617	0.010	0.010	0.000	0.000	0.000	0.000
414	A	414	LYS	1	0.943	0.971	8.323	0.525	0.525	0.000	0.000	0.000	0.000
415	A	415	ARG	1	0.865	0.944	9.787	0.141	0.141	0.000	0.000	0.000	0.000
416	A	416	TYR	0	-0.049	-0.083	12.623	0.055	0.055	0.000	0.000	0.000	0.000
417	A	417	GLY	0	0.004	0.006	11.467	0.027	0.027	0.000	0.000	0.000	0.000
418	A	418	LEU	0	-0.090	-0.040	12.512	0.059	0.059	0.000	0.000	0.000	0.000
419	A	419	PRO	0	-0.011	-0.006	11.641	-0.133	-0.133	0.000	0.000	0.000	0.000
420	A	420	GLU	-1	-0.810	-0.924	11.603	-0.676	-0.676	0.000	0.000	0.000	0.000
421	A	421	LEU	0	-0.075	-0.036	11.994	-0.009	-0.009	0.000	0.000	0.000	0.000
422	A	422	GLN	0	-0.023	-0.017	6.088	0.138	0.138	0.000	0.000	0.000	0.000
423	A	423	LEU	0	-0.004	0.035	7.184	0.119	0.119	0.000	0.000	0.000	0.000

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