FMO DATABASE

FMODB ID: 3Q3VL

Calculation Name: 2IJZ-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IJZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HYZ3

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	389
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5976109.097561
FMO2-HF: Nuclear repulsion	5831195.175171
FMO2-HF: Total energy	-144913.92239
FMO2-MP2: Total energy	-145338.671835

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:8:ACE )

Summations of interaction energy for fragment #1(A:8:ACE )

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.
0.658	1.511	0.357	-0.341	-0.869	0

Interaction energy analysis for fragmet #1(A:8:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.006

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	10	ILE	0	-0.001	0.001	3.888	1.167	1.914	-0.005	-0.365	-0.377	0.000
4	A	11	ASP	-1	-0.846	-0.936	6.534	-0.927	-0.927	0.000	0.000	0.000	0.000
5	A	12	PHE	0	-0.037	-0.021	9.110	0.145	0.145	0.000	0.000	0.000	0.000
6	A	13	LEU	0	0.044	0.012	10.757	0.042	0.042	0.000	0.000	0.000	0.000
7	A	14	LYN	0	0.107	0.051	10.525	0.064	0.064	0.000	0.000	0.000	0.000
8	A	15	ALA	0	-0.018	-0.011	12.719	0.049	0.049	0.000	0.000	0.000	0.000
9	A	16	SER	0	-0.004	-0.008	14.840	0.054	0.054	0.000	0.000	0.000	0.000
10	A	17	PRO	0	-0.006	-0.012	15.803	0.031	0.031	0.000	0.000	0.000	0.000
11	A	18	THR	0	0.008	0.022	15.615	0.021	0.021	0.000	0.000	0.000	0.000
12	A	19	PRO	0	-0.015	-0.022	18.233	0.022	0.022	0.000	0.000	0.000	0.000
13	A	20	PHE	0	0.023	0.038	20.980	0.012	0.012	0.000	0.000	0.000	0.000
14	A	21	HIS	0	0.082	0.031	19.590	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	22	ALA	0	-0.053	-0.014	23.250	0.013	0.013	0.000	0.000	0.000	0.000
16	A	23	THR	0	-0.109	-0.068	25.094	0.013	0.013	0.000	0.000	0.000	0.000
17	A	24	ALA	0	-0.023	-0.012	25.433	0.008	0.008	0.000	0.000	0.000	0.000
18	A	25	SER	0	-0.033	-0.006	27.243	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	26	LEU	0	0.032	0.004	28.797	0.002	0.002	0.000	0.000	0.000	0.000
20	A	27	ALA	0	0.110	0.059	30.269	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	28	ARG	1	1.023	1.008	32.221	0.064	0.064	0.000	0.000	0.000	0.000
22	A	29	ARG	1	0.806	0.919	31.240	0.079	0.079	0.000	0.000	0.000	0.000
23	A	30	LEU	0	0.005	0.017	26.546	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	31	GLU	-1	-0.819	-0.915	29.447	-0.090	-0.090	0.000	0.000	0.000	0.000
25	A	32	ALA	0	-0.083	-0.052	32.164	0.002	0.002	0.000	0.000	0.000	0.000
26	A	33	ALA	0	-0.066	-0.038	27.148	0.002	0.002	0.000	0.000	0.000	0.000
27	A	34	GLY	0	0.028	0.022	27.845	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	35	TYR	0	-0.008	-0.020	29.073	0.000	0.000	0.000	0.000	0.000	0.000
29	A	36	ARG	1	0.901	0.961	30.265	0.075	0.075	0.000	0.000	0.000	0.000
30	A	37	ARG	1	0.918	0.991	23.826	0.127	0.127	0.000	0.000	0.000	0.000
31	A	38	LEU	0	-0.068	-0.026	27.817	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	39	ASP	-1	-0.909	-0.974	29.484	-0.067	-0.067	0.000	0.000	0.000	0.000
33	A	40	GLU	-1	-0.911	-0.938	31.416	-0.055	-0.055	0.000	0.000	0.000	0.000
34	A	41	NME	0	0.003	0.013	29.050	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	48	ACE	0	-0.066	-0.048	41.132	0.001	0.001	0.000	0.000	0.000	0.000
36	A	49	GLY	0	0.047	0.027	37.208	0.000	0.000	0.000	0.000	0.000	0.000
37	A	50	GLY	0	-0.028	-0.016	37.717	0.001	0.001	0.000	0.000	0.000	0.000
38	A	51	ARG	1	0.933	0.940	33.465	0.052	0.052	0.000	0.000	0.000	0.000
39	A	52	TYR	0	-0.030	-0.009	34.894	0.000	0.000	0.000	0.000	0.000	0.000
40	A	53	TYR	0	0.060	0.035	34.310	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	54	VAL	0	-0.077	-0.030	36.352	0.005	0.005	0.000	0.000	0.000	0.000
42	A	55	THR	0	0.088	0.042	36.429	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	56	ARG	1	0.806	0.853	38.235	0.058	0.058	0.000	0.000	0.000	0.000
44	A	57	ASN	0	-0.003	0.001	39.736	0.006	0.006	0.000	0.000	0.000	0.000
45	A	58	ASP	-1	-0.958	-0.969	38.277	-0.056	-0.056	0.000	0.000	0.000	0.000
46	A	59	SER	0	-0.049	-0.040	35.356	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	60	SER	0	-0.042	-0.010	34.396	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	61	LEU	0	0.039	0.050	30.888	0.006	0.006	0.000	0.000	0.000	0.000
49	A	62	ILE	0	-0.015	-0.013	33.248	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	63	ALA	0	0.006	-0.008	31.019	0.006	0.006	0.000	0.000	0.000	0.000
51	A	64	ILE	0	-0.069	-0.026	32.598	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	65	ARG	1	0.916	0.958	27.736	0.095	0.095	0.000	0.000	0.000	0.000
53	A	66	LEU	0	-0.183	-0.064	34.107	0.001	0.001	0.000	0.000	0.000	0.000
54	A	67	GLY	0	0.078	0.038	35.439	0.000	0.000	0.000	0.000	0.000	0.000
55	A	68	ARG	1	0.976	0.978	36.353	0.043	0.043	0.000	0.000	0.000	0.000
56	A	69	ARG	1	0.901	0.906	39.601	0.042	0.042	0.000	0.000	0.000	0.000
57	A	70	SER	0	0.132	0.053	38.816	0.001	0.001	0.000	0.000	0.000	0.000
58	A	71	PRO	0	-0.131	-0.032	38.949	0.003	0.003	0.000	0.000	0.000	0.000
59	A	72	LEU	0	0.008	0.009	41.999	0.001	0.001	0.000	0.000	0.000	0.000
60	A	73	GLU	-1	-0.892	-0.949	42.566	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	74	SER	0	-0.041	-0.028	36.734	0.000	0.000	0.000	0.000	0.000	0.000
62	A	75	GLY	0	-0.021	0.005	37.028	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	76	PHE	0	0.024	-0.013	35.405	0.002	0.002	0.000	0.000	0.000	0.000
64	A	77	ARG	1	0.888	0.952	30.078	0.079	0.079	0.000	0.000	0.000	0.000
65	A	78	LEU	0	-0.002	-0.005	30.674	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	79	VAL	0	-0.033	-0.012	25.554	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	80	GLY	0	0.058	0.051	28.360	0.006	0.006	0.000	0.000	0.000	0.000
68	A	81	ALA	0	0.009	0.006	26.105	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	82	HIS	0	-0.018	-0.006	28.063	0.001	0.001	0.000	0.000	0.000	0.000
70	A	83	THR	0	-0.011	-0.011	28.194	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	84	ASP	-1	-0.843	-0.927	29.209	-0.099	-0.099	0.000	0.000	0.000	0.000
72	A	85	SER	0	-0.004	-0.002	28.075	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	86	PRO	0	-0.046	-0.030	29.388	0.007	0.007	0.000	0.000	0.000	0.000
74	A	87	CYS	0	-0.005	0.028	31.013	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	88	LEU	0	-0.015	-0.017	33.252	0.005	0.005	0.000	0.000	0.000	0.000
76	A	89	ARG	1	0.944	0.981	36.494	0.065	0.065	0.000	0.000	0.000	0.000
77	A	90	VAL	0	-0.044	-0.023	38.906	0.003	0.003	0.000	0.000	0.000	0.000
78	A	91	LYS	1	0.941	0.967	41.709	0.043	0.043	0.000	0.000	0.000	0.000
79	A	92	PRO	0	0.025	0.002	45.219	0.001	0.001	0.000	0.000	0.000	0.000
80	A	93	ASN	0	0.019	0.000	47.919	0.001	0.001	0.000	0.000	0.000	0.000
81	A	94	PRO	0	-0.078	0.002	45.751	0.002	0.002	0.000	0.000	0.000	0.000
82	A	95	GLU	-1	-0.812	-0.930	47.884	-0.033	-0.033	0.000	0.000	0.000	0.000
83	A	96	ILE	0	-0.059	-0.023	46.993	0.001	0.001	0.000	0.000	0.000	0.000
84	A	97	ALA	0	0.037	0.023	49.113	0.000	0.000	0.000	0.000	0.000	0.000
85	A	98	ARG	1	0.952	0.960	49.994	0.028	0.028	0.000	0.000	0.000	0.000
86	A	99	ASN	0	-0.042	-0.025	49.843	0.000	0.000	0.000	0.000	0.000	0.000
87	A	100	GLY	0	0.035	0.032	51.285	0.001	0.001	0.000	0.000	0.000	0.000
88	A	101	PHE	0	-0.038	-0.024	46.390	0.000	0.000	0.000	0.000	0.000	0.000
89	A	102	LEU	0	-0.020	-0.007	46.994	0.000	0.000	0.000	0.000	0.000	0.000
90	A	103	GLN	0	-0.018	-0.022	43.664	0.000	0.000	0.000	0.000	0.000	0.000
91	A	104	LEU	0	0.047	0.034	42.562	0.001	0.001	0.000	0.000	0.000	0.000
92	A	105	GLY	0	-0.027	-0.022	43.042	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	106	VAL	0	0.011	-0.002	39.447	0.000	0.000	0.000	0.000	0.000	0.000
94	A	107	GLU	-1	-0.964	-1.004	41.377	-0.048	-0.048	0.000	0.000	0.000	0.000
95	A	108	VAL	0	-0.050	-0.034	37.953	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	109	TYR	0	-0.048	-0.028	34.605	0.003	0.003	0.000	0.000	0.000	0.000
97	A	110	GLY	0	0.060	0.044	34.517	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	111	GLY	0	-0.029	-0.030	33.000	0.003	0.003	0.000	0.000	0.000	0.000
99	A	112	ALA	0	-0.017	-0.011	34.041	0.003	0.003	0.000	0.000	0.000	0.000
100	A	113	LEU	0	-0.021	-0.007	28.862	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	114	PHE	0	0.007	-0.009	31.343	0.004	0.004	0.000	0.000	0.000	0.000
102	A	115	ALA	0	0.006	-0.023	29.425	0.002	0.002	0.000	0.000	0.000	0.000
103	A	116	PRO	0	0.063	0.017	29.856	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	117	TRP	0	-0.042	0.029	32.404	0.002	0.002	0.000	0.000	0.000	0.000
105	A	118	PHE	0	-0.059	-0.040	31.319	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	119	ASP	-1	-0.828	-0.918	28.417	-0.085	-0.085	0.000	0.000	0.000	0.000
107	A	120	ARG	1	0.808	0.899	28.663	0.060	0.060	0.000	0.000	0.000	0.000
108	A	121	ASP	-1	-0.785	-0.901	31.156	-0.063	-0.063	0.000	0.000	0.000	0.000
109	A	122	LEU	0	-0.021	-0.021	32.214	0.003	0.003	0.000	0.000	0.000	0.000
110	A	123	SER	0	0.012	0.023	34.340	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	124	LEU	0	-0.024	-0.002	32.065	0.000	0.000	0.000	0.000	0.000	0.000
112	A	125	ALA	0	0.022	0.025	36.252	0.000	0.000	0.000	0.000	0.000	0.000
113	A	126	GLY	0	-0.019	-0.023	37.754	0.002	0.002	0.000	0.000	0.000	0.000
114	A	127	ARG	1	0.922	0.965	40.578	0.042	0.042	0.000	0.000	0.000	0.000
115	A	128	VAL	0	-0.009	-0.020	43.864	0.000	0.000	0.000	0.000	0.000	0.000
116	A	129	THR	0	0.018	0.029	47.048	0.002	0.002	0.000	0.000	0.000	0.000
117	A	130	PHE	0	0.089	0.030	49.457	0.000	0.000	0.000	0.000	0.000	0.000
118	A	131	ARG	1	0.845	0.906	52.663	0.028	0.028	0.000	0.000	0.000	0.000
119	A	132	ALA	0	-0.006	0.013	51.837	0.000	0.000	0.000	0.000	0.000	0.000
120	A	133	ASN	0	-0.001	-0.007	46.951	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	134	GLY	0	0.052	0.048	44.898	0.000	0.000	0.000	0.000	0.000	0.000
122	A	135	LYS	1	0.930	0.954	41.739	0.039	0.039	0.000	0.000	0.000	0.000
123	A	136	LEU	0	0.017	0.013	35.913	0.000	0.000	0.000	0.000	0.000	0.000
124	A	137	GLU	-1	-0.843	-0.915	37.387	-0.050	-0.050	0.000	0.000	0.000	0.000
125	A	138	SER	0	-0.041	-0.025	33.362	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	139	ARG	1	0.924	0.967	26.767	0.082	0.082	0.000	0.000	0.000	0.000
127	A	140	LEU	0	0.012	0.011	32.326	0.003	0.003	0.000	0.000	0.000	0.000
128	A	141	VAL	0	-0.069	-0.025	32.427	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	142	ASP	-1	-0.840	-0.931	34.249	-0.041	-0.041	0.000	0.000	0.000	0.000
130	A	143	PHE	0	-0.017	-0.007	36.314	0.002	0.002	0.000	0.000	0.000	0.000
131	A	144	ARG	1	0.915	0.962	31.365	0.051	0.051	0.000	0.000	0.000	0.000
132	A	145	LYS	1	0.892	0.993	33.878	0.069	0.069	0.000	0.000	0.000	0.000
133	A	146	ALA	0	-0.008	0.000	36.730	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	147	ILE	0	0.053	0.029	36.938	0.000	0.000	0.000	0.000	0.000	0.000
135	A	148	ALA	0	-0.035	-0.007	39.636	0.003	0.003	0.000	0.000	0.000	0.000
136	A	149	VAL	0	0.014	-0.013	38.867	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	150	ILE	0	0.063	0.024	41.529	0.001	0.001	0.000	0.000	0.000	0.000
138	A	151	PRO	0	-0.055	-0.009	44.406	0.001	0.001	0.000	0.000	0.000	0.000
139	A	152	ASN	0	-0.042	-0.029	44.839	0.000	0.000	0.000	0.000	0.000	0.000
140	A	153	LEU	0	-0.029	-0.022	41.961	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	154	ASN	0	0.023	0.026	40.439	0.001	0.001	0.000	0.000	0.000	0.000
142	A	155	NME	0	0.014	0.015	38.825	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	165	ACE	0	0.002	-0.012	44.469	0.001	0.001	0.000	0.000	0.000	0.000
144	A	166	PRO	0	-0.041	-0.021	42.961	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	167	ILE	0	0.026	0.015	39.801	0.002	0.002	0.000	0.000	0.000	0.000
146	A	168	ASN	0	0.003	0.005	38.135	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	169	ALA	0	0.018	0.006	41.874	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	170	GLN	0	-0.002	0.003	43.921	0.003	0.003	0.000	0.000	0.000	0.000
149	A	171	ASN	0	-0.009	-0.005	44.013	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	172	GLU	-1	-0.955	-1.001	41.484	-0.040	-0.040	0.000	0.000	0.000	0.000
151	A	173	LEU	0	0.041	0.018	37.395	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	174	PRO	0	-0.045	-0.019	39.748	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	175	PRO	0	0.040	0.024	38.370	0.002	0.002	0.000	0.000	0.000	0.000
154	A	176	ILE	0	-0.079	-0.041	40.416	0.002	0.002	0.000	0.000	0.000	0.000
155	A	177	ILE	0	0.015	0.016	40.606	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	178	ALA	0	0.022	0.017	42.458	0.001	0.001	0.000	0.000	0.000	0.000
157	A	179	GLN	0	-0.037	-0.030	45.510	0.000	0.000	0.000	0.000	0.000	0.000
158	A	180	LEU	0	0.011	-0.003	47.545	0.001	0.001	0.000	0.000	0.000	0.000
159	A	181	ALA	0	0.007	0.029	51.135	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	182	PRO	0	-0.032	-0.031	54.788	0.001	0.001	0.000	0.000	0.000	0.000
161	A	183	GLY	0	0.027	-0.002	55.680	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	184	GLU	-1	-0.991	-0.969	56.728	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	185	NME	0	-0.008	-0.001	55.085	0.000	0.000	0.000	0.000	0.000	0.000
164	A	202	ACE	0	-0.021	-0.026	39.633	0.000	0.000	0.000	0.000	0.000	0.000
165	A	203	THR	0	-0.082	-0.047	38.620	0.000	0.000	0.000	0.000	0.000	0.000
166	A	204	ALA	0	-0.035	-0.011	41.800	0.000	0.000	0.000	0.000	0.000	0.000
167	A	205	ASP	-1	-0.890	-0.942	42.983	-0.038	-0.038	0.000	0.000	0.000	0.000
168	A	206	VAL	0	-0.062	-0.026	45.125	0.002	0.002	0.000	0.000	0.000	0.000
169	A	207	VAL	0	-0.014	-0.007	46.562	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	208	LEU	0	0.022	0.015	44.841	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	209	ASP	-1	-0.928	-0.967	46.384	-0.029	-0.029	0.000	0.000	0.000	0.000
172	A	210	TYR	0	-0.022	-0.012	48.338	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	211	GLU	-1	-0.871	-0.940	48.131	-0.033	-0.033	0.000	0.000	0.000	0.000
174	A	212	LEU	0	-0.039	-0.019	44.243	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	213	SER	0	-0.106	-0.062	42.599	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	214	PHE	0	0.033	0.020	39.790	0.001	0.001	0.000	0.000	0.000	0.000
177	A	215	TYR	0	0.028	0.013	39.329	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	216	ASP	-1	-0.778	-0.883	35.371	-0.069	-0.069	0.000	0.000	0.000	0.000
179	A	217	THR	0	-0.030	-0.025	34.569	0.004	0.004	0.000	0.000	0.000	0.000
180	A	218	GLN	0	0.068	0.027	28.852	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	219	SER	0	0.041	0.014	27.570	0.007	0.007	0.000	0.000	0.000	0.000
182	A	220	ALA	0	-0.038	-0.018	27.597	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	221	ALA	0	-0.046	-0.040	24.068	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	222	VAL	0	0.032	0.024	20.696	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	223	VAL	0	0.008	0.013	16.814	0.001	0.001	0.000	0.000	0.000	0.000
186	A	224	GLY	0	-0.010	-0.014	16.295	0.012	0.012	0.000	0.000	0.000	0.000
187	A	225	LEU	0	-0.003	-0.006	9.646	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	226	ASN	0	-0.065	-0.038	12.185	0.064	0.064	0.000	0.000	0.000	0.000
189	A	227	ASP	-1	-0.878	-0.947	10.281	-0.399	-0.399	0.000	0.000	0.000	0.000
190	A	228	GLU	-1	-0.984	-0.979	10.755	0.104	0.104	0.000	0.000	0.000	0.000
191	A	229	PHE	0	-0.045	-0.026	5.474	0.120	0.120	0.000	0.000	0.000	0.000
192	A	230	ILE	0	0.024	0.004	2.729	0.041	-0.222	0.361	0.286	-0.384	-0.001
193	A	231	ALA	0	-0.046	-0.030	6.734	-0.429	-0.429	0.000	0.000	0.000	0.000
194	A	232	GLY	0	0.071	0.030	8.503	0.100	0.100	0.000	0.000	0.000	0.000
195	A	233	ALA	0	-0.079	-0.029	11.584	0.020	0.020	0.000	0.000	0.000	0.000
196	A	234	ARG	1	0.838	0.934	14.017	0.411	0.411	0.000	0.000	0.000	0.000
197	A	235	LEU	0	-0.035	-0.030	17.237	0.018	0.018	0.000	0.000	0.000	0.000
198	A	236	ASP	-1	-0.833	-0.904	20.973	-0.136	-0.136	0.000	0.000	0.000	0.000
199	A	237	ASN	0	-0.022	-0.051	19.461	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	238	LEU	0	0.024	0.031	21.976	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	239	LEU	0	-0.002	0.025	23.588	0.012	0.012	0.000	0.000	0.000	0.000
202	A	240	SER	0	0.134	0.086	24.152	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	241	CYS	0	-0.099	-0.065	19.323	-0.038	-0.038	0.000	0.000	0.000	0.000
204	A	242	HIS	0	0.081	0.024	20.206	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	243	ALA	0	0.044	0.055	22.418	0.005	0.005	0.000	0.000	0.000	0.000
206	A	244	GLY	0	-0.029	-0.041	22.559	0.011	0.011	0.000	0.000	0.000	0.000
207	A	245	LEU	0	-0.084	-0.046	16.331	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	246	GLU	-1	-0.731	-0.866	20.154	-0.146	-0.146	0.000	0.000	0.000	0.000
209	A	247	ALA	0	0.041	0.010	23.138	0.014	0.014	0.000	0.000	0.000	0.000
210	A	248	LEU	0	-0.132	-0.070	18.756	0.013	0.013	0.000	0.000	0.000	0.000
211	A	249	LEU	0	0.040	0.044	18.964	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	250	ASN	0	-0.014	-0.008	22.566	0.014	0.014	0.000	0.000	0.000	0.000
213	A	251	ALA	0	-0.042	-0.024	24.900	0.012	0.012	0.000	0.000	0.000	0.000
214	A	252	GLU	-1	-0.941	-0.950	19.644	-0.148	-0.148	0.000	0.000	0.000	0.000
215	A	253	GLY	0	-0.043	-0.009	22.784	0.000	0.000	0.000	0.000	0.000	0.000
216	A	254	ASP	-1	-0.898	-0.945	24.222	-0.086	-0.086	0.000	0.000	0.000	0.000
217	A	255	GLU	-1	-0.982	-0.989	26.450	-0.078	-0.078	0.000	0.000	0.000	0.000
218	A	256	ASN	0	0.029	0.021	29.925	0.003	0.003	0.000	0.000	0.000	0.000
219	A	257	CYS	0	-0.143	-0.059	30.848	0.004	0.004	0.000	0.000	0.000	0.000
220	A	258	ILE	0	-0.059	-0.040	32.611	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	259	LEU	0	-0.012	-0.004	28.094	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	260	VAL	0	-0.058	-0.045	31.398	0.005	0.005	0.000	0.000	0.000	0.000
223	A	261	CYS	0	-0.010	0.001	27.823	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	262	THR	0	-0.076	-0.045	30.019	0.009	0.009	0.000	0.000	0.000	0.000
225	A	263	ASP	-1	-0.809	-0.903	28.367	-0.131	-0.131	0.000	0.000	0.000	0.000
226	A	264	HIS	0	-0.030	-0.042	31.177	0.008	0.008	0.000	0.000	0.000	0.000
227	A	265	GLU	-1	-0.865	-0.933	32.632	-0.083	-0.083	0.000	0.000	0.000	0.000
228	A	266	GLU	-1	-0.807	-0.910	34.966	-0.067	-0.067	0.000	0.000	0.000	0.000
229	A	267	VAL	0	0.058	0.044	31.701	0.003	0.003	0.000	0.000	0.000	0.000
230	A	268	GLY	0	-0.070	-0.017	33.176	0.000	0.000	0.000	0.000	0.000	0.000
231	A	269	SER	0	-0.073	-0.048	33.782	0.004	0.004	0.000	0.000	0.000	0.000
232	A	270	CYS	0	-0.086	-0.060	37.592	0.004	0.004	0.000	0.000	0.000	0.000
233	A	271	SER	0	-0.026	-0.011	36.716	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	272	HIS	0	-0.003	-0.014	38.197	0.001	0.001	0.000	0.000	0.000	0.000
235	A	273	CYM	-1	-0.772	-0.831	41.244	-0.056	-0.056	0.000	0.000	0.000	0.000
236	A	274	GLY	0	0.031	0.015	38.779	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	275	ALA	0	-0.040	-0.012	35.510	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	276	ASP	-1	-0.989	-1.009	36.984	-0.066	-0.066	0.000	0.000	0.000	0.000
239	A	277	GLY	0	-0.039	0.033	39.792	0.004	0.004	0.000	0.000	0.000	0.000
240	A	278	PRO	0	0.019	-0.007	42.376	0.000	0.000	0.000	0.000	0.000	0.000
241	A	279	PHE	0	0.042	-0.011	35.375	0.001	0.001	0.000	0.000	0.000	0.000
242	A	280	LEU	0	0.006	-0.004	40.542	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	281	GLU	-1	-0.935	-0.949	43.489	-0.043	-0.043	0.000	0.000	0.000	0.000
244	A	282	GLN	0	-0.078	-0.048	39.852	0.002	0.002	0.000	0.000	0.000	0.000
245	A	283	VAL	0	-0.002	0.015	37.333	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	284	LEU	0	-0.034	-0.014	39.709	0.000	0.000	0.000	0.000	0.000	0.000
247	A	285	ARG	1	0.996	1.006	42.804	0.049	0.049	0.000	0.000	0.000	0.000
248	A	286	ARG	1	0.862	0.921	39.376	0.058	0.058	0.000	0.000	0.000	0.000
249	A	287	LEU	0	-0.035	-0.026	45.206	0.000	0.000	0.000	0.000	0.000	0.000
250	A	288	LEU	0	0.034	0.021	48.077	0.000	0.000	0.000	0.000	0.000	0.000
251	A	289	PRO	0	-0.005	-0.004	48.972	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	290	GLU	-1	-0.831	-0.919	47.042	-0.047	-0.047	0.000	0.000	0.000	0.000
253	A	291	GLY	0	-0.066	-0.022	50.203	0.001	0.001	0.000	0.000	0.000	0.000
254	A	292	ASP	-1	-0.917	-0.972	49.799	-0.034	-0.034	0.000	0.000	0.000	0.000
255	A	293	ALA	0	-0.038	-0.007	46.705	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	294	PHE	0	0.113	0.034	41.996	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	295	SER	0	0.031	0.006	45.170	0.001	0.001	0.000	0.000	0.000	0.000
258	A	296	ARG	1	0.959	0.975	43.973	0.035	0.035	0.000	0.000	0.000	0.000
259	A	297	ALA	0	0.045	0.035	41.328	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	298	ILE	0	-0.012	0.035	39.550	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	299	GLN	0	0.027	0.015	39.181	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	300	ARG	1	0.865	0.945	38.294	0.051	0.051	0.000	0.000	0.000	0.000
263	A	301	SER	0	-0.055	-0.056	35.930	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	302	LEU	0	-0.089	-0.032	29.695	0.003	0.003	0.000	0.000	0.000	0.000
265	A	303	LEU	0	-0.006	0.011	31.379	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	304	VAL	0	-0.020	-0.003	25.360	0.000	0.000	0.000	0.000	0.000	0.000
267	A	305	SER	0	0.065	0.016	27.767	0.002	0.002	0.000	0.000	0.000	0.000
268	A	306	ALA	0	-0.043	-0.007	22.796	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	307	ASP	-1	-0.750	-0.911	24.447	-0.148	-0.148	0.000	0.000	0.000	0.000
270	A	308	ASN	0	-0.054	-0.041	20.730	-0.020	-0.020	0.000	0.000	0.000	0.000
271	A	309	ALA	0	-0.017	0.005	20.876	0.018	0.018	0.000	0.000	0.000	0.000
272	A	310	HIS	0	0.038	0.017	20.979	-0.021	-0.021	0.000	0.000	0.000	0.000
273	A	311	GLY	0	0.029	0.021	19.444	-0.022	-0.022	0.000	0.000	0.000	0.000
274	A	312	VAL	0	-0.075	-0.056	19.365	0.009	0.009	0.000	0.000	0.000	0.000
275	A	313	HIS	0	0.059	0.043	19.796	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	314	PRO	0	-0.012	-0.004	18.724	0.014	0.014	0.000	0.000	0.000	0.000
277	A	315	ASN	0	-0.033	-0.024	21.142	0.004	0.004	0.000	0.000	0.000	0.000
278	A	316	TYR	0	-0.021	-0.012	24.419	0.013	0.013	0.000	0.000	0.000	0.000
279	A	317	ALA	0	0.058	0.025	24.533	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	318	ASP	-1	-0.947	-0.961	25.542	-0.069	-0.069	0.000	0.000	0.000	0.000
281	A	319	ARG	1	0.920	0.934	26.964	0.079	0.079	0.000	0.000	0.000	0.000
282	A	320	HIS	0	-0.013	-0.002	23.530	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	321	ASP	-1	-0.907	-0.965	27.038	-0.076	-0.076	0.000	0.000	0.000	0.000
284	A	322	ALA	0	-0.001	0.002	26.044	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	323	ASN	0	-0.049	-0.014	23.521	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	324	HIS	0	0.039	0.014	18.250	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	325	GLY	0	0.018	-0.011	18.122	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	326	PRO	0	-0.016	0.013	14.171	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	327	ALA	0	0.051	0.027	12.993	-0.026	-0.026	0.000	0.000	0.000	0.000
290	A	328	LEU	0	-0.068	-0.034	6.653	-0.055	-0.055	0.000	0.000	0.000	0.000
291	A	329	ASN	0	-0.093	-0.051	10.025	-0.052	-0.052	0.000	0.000	0.000	0.000
292	A	330	GLY	0	0.086	0.038	12.669	0.005	0.005	0.000	0.000	0.000	0.000
293	A	331	GLY	0	0.012	0.004	15.256	0.024	0.024	0.000	0.000	0.000	0.000
294	A	332	PRO	0	-0.062	-0.027	18.647	0.025	0.025	0.000	0.000	0.000	0.000
295	A	333	VAL	0	0.026	0.001	20.908	0.014	0.014	0.000	0.000	0.000	0.000
296	A	334	ILE	0	0.005	0.014	24.457	0.011	0.011	0.000	0.000	0.000	0.000
297	A	335	LYS	1	0.833	0.905	26.396	0.124	0.124	0.000	0.000	0.000	0.000
298	A	336	ILE	0	0.034	0.025	30.032	0.003	0.003	0.000	0.000	0.000	0.000
299	A	337	ASN	0	-0.052	-0.049	32.988	0.004	0.004	0.000	0.000	0.000	0.000
300	A	338	SER	0	0.052	0.029	36.454	0.002	0.002	0.000	0.000	0.000	0.000
301	A	339	ASN	0	-0.005	-0.009	37.764	0.003	0.003	0.000	0.000	0.000	0.000
302	A	340	GLN	0	0.008	0.011	32.102	0.002	0.002	0.000	0.000	0.000	0.000
303	A	341	ARG	1	0.849	0.946	36.288	0.069	0.069	0.000	0.000	0.000	0.000
304	A	342	TYR	0	0.129	0.068	29.413	0.002	0.002	0.000	0.000	0.000	0.000
305	A	343	ALA	0	-0.006	-0.005	32.763	0.006	0.006	0.000	0.000	0.000	0.000
306	A	344	THR	0	-0.008	0.000	28.850	0.001	0.001	0.000	0.000	0.000	0.000
307	A	345	ASN	0	0.010	0.012	31.910	0.003	0.003	0.000	0.000	0.000	0.000
308	A	346	SER	0	0.035	-0.008	32.335	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	347	GLU	-1	-0.961	-0.973	32.463	-0.064	-0.064	0.000	0.000	0.000	0.000
310	A	348	THR	0	-0.054	-0.012	29.941	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	349	ALA	0	0.032	0.002	27.905	-0.008	-0.008	0.000	0.000	0.000	0.000
312	A	350	GLY	0	-0.047	-0.020	27.076	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	351	PHE	0	-0.009	-0.013	28.140	0.000	0.000	0.000	0.000	0.000	0.000
314	A	352	PHE	0	0.028	0.020	21.934	0.000	0.000	0.000	0.000	0.000	0.000
315	A	353	ARG	1	0.986	0.989	22.933	0.099	0.099	0.000	0.000	0.000	0.000
316	A	354	HIS	0	0.021	0.005	22.656	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	355	LEU	0	0.012	0.022	22.612	0.001	0.001	0.000	0.000	0.000	0.000
318	A	356	CYS	0	-0.017	0.003	17.892	-0.014	-0.014	0.000	0.000	0.000	0.000
319	A	357	GLN	0	-0.051	-0.037	18.735	-0.014	-0.014	0.000	0.000	0.000	0.000
320	A	358	ASP	-1	-0.975	-0.978	19.697	-0.088	-0.088	0.000	0.000	0.000	0.000
321	A	359	SER	0	-0.038	-0.017	18.263	0.008	0.008	0.000	0.000	0.000	0.000
322	A	360	GLU	-1	-0.987	-0.984	13.033	-0.213	-0.213	0.000	0.000	0.000	0.000
323	A	361	VAL	0	-0.070	0.023	15.730	-0.031	-0.031	0.000	0.000	0.000	0.000
324	A	362	PRO	0	0.060	-0.015	12.485	-0.024	-0.024	0.000	0.000	0.000	0.000
325	A	363	VAL	0	0.008	-0.002	15.583	-0.023	-0.023	0.000	0.000	0.000	0.000
326	A	364	GLN	0	0.021	0.011	16.275	0.030	0.030	0.000	0.000	0.000	0.000
327	A	365	SER	0	-0.088	-0.058	20.041	0.020	0.020	0.000	0.000	0.000	0.000
328	A	366	PHE	0	0.000	0.006	23.466	0.000	0.000	0.000	0.000	0.000	0.000
329	A	367	VAL	0	0.049	0.035	24.150	-0.012	-0.012	0.000	0.000	0.000	0.000
330	A	368	THR	0	0.010	0.020	26.169	0.003	0.003	0.000	0.000	0.000	0.000
331	A	369	ARG	1	0.915	0.954	29.364	0.070	0.070	0.000	0.000	0.000	0.000
332	A	370	SER	0	-0.032	-0.024	32.036	0.002	0.002	0.000	0.000	0.000	0.000
333	A	371	ASP	-1	-0.992	-0.981	35.467	-0.051	-0.051	0.000	0.000	0.000	0.000
334	A	372	MET	0	0.015	0.014	30.221	0.002	0.002	0.000	0.000	0.000	0.000
335	A	373	GLY	0	0.014	0.019	32.684	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	374	CYS	0	-0.028	-0.031	33.400	0.005	0.005	0.000	0.000	0.000	0.000
337	A	375	GLY	0	0.012	-0.001	33.910	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	376	SER	0	0.024	0.009	30.583	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	377	THR	0	-0.013	0.006	32.757	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	378	ILE	0	-0.007	-0.003	28.655	0.006	0.006	0.000	0.000	0.000	0.000
341	A	379	GLY	0	0.081	0.032	31.700	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	380	PRO	0	-0.066	-0.047	30.687	0.007	0.007	0.000	0.000	0.000	0.000
343	A	381	ILE	0	-0.020	0.002	32.872	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	382	THR	0	0.038	0.028	35.785	0.004	0.004	0.000	0.000	0.000	0.000
345	A	383	ALA	0	0.072	0.043	35.458	0.003	0.003	0.000	0.000	0.000	0.000
346	A	384	SER	0	-0.076	-0.039	36.068	0.000	0.000	0.000	0.000	0.000	0.000
347	A	385	GLN	0	0.006	-0.008	38.210	0.001	0.001	0.000	0.000	0.000	0.000
348	A	386	VAL	0	-0.050	0.005	39.115	0.004	0.004	0.000	0.000	0.000	0.000
349	A	387	GLY	0	0.005	-0.001	40.373	0.003	0.003	0.000	0.000	0.000	0.000
350	A	388	VAL	0	-0.047	-0.024	35.384	0.001	0.001	0.000	0.000	0.000	0.000
351	A	389	ARG	1	0.915	0.958	34.939	0.067	0.067	0.000	0.000	0.000	0.000
352	A	390	THR	0	0.055	0.006	31.130	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	391	VAL	0	0.002	-0.025	26.146	0.004	0.004	0.000	0.000	0.000	0.000
354	A	392	ASP	-1	-0.834	-0.909	27.934	-0.130	-0.130	0.000	0.000	0.000	0.000
355	A	393	ILE	0	-0.060	-0.026	21.713	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	394	GLY	0	0.077	0.038	21.843	0.010	0.010	0.000	0.000	0.000	0.000
357	A	395	LEU	0	-0.068	-0.042	16.032	-0.025	-0.025	0.000	0.000	0.000	0.000
358	A	396	PRO	0	-0.021	0.004	15.585	0.035	0.035	0.000	0.000	0.000	0.000
359	A	397	THR	0	-0.066	-0.036	16.567	-0.048	-0.048	0.000	0.000	0.000	0.000
360	A	398	PHE	0	0.025	0.008	19.027	0.031	0.031	0.000	0.000	0.000	0.000
361	A	399	ALA	0	-0.049	-0.023	21.360	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	400	MET	0	0.068	0.040	23.395	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	401	HIS	0	-0.022	-0.030	25.301	0.004	0.004	0.000	0.000	0.000	0.000
364	A	402	SER	0	0.058	0.036	26.310	0.010	0.010	0.000	0.000	0.000	0.000
365	A	403	ILE	0	-0.020	-0.018	25.937	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	404	ARG	1	0.862	0.913	19.475	0.151	0.151	0.000	0.000	0.000	0.000
367	A	405	GLU	-1	-0.933	-0.952	19.340	-0.171	-0.171	0.000	0.000	0.000	0.000
368	A	406	LEU	0	0.025	0.026	15.659	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	407	ALA	0	0.071	0.027	15.618	0.010	0.010	0.000	0.000	0.000	0.000
370	A	408	GLY	0	0.006	0.014	11.892	-0.027	-0.027	0.000	0.000	0.000	0.000
371	A	409	SER	0	-0.090	-0.029	8.266	0.177	0.177	0.000	0.000	0.000	0.000
372	A	410	HIS	0	0.019	-0.034	3.855	0.535	0.904	0.001	-0.262	-0.108	0.001
373	A	411	ASP	-1	-0.713	-0.850	8.846	-0.561	-0.561	0.000	0.000	0.000	0.000
374	A	412	LEU	0	0.005	-0.004	10.835	0.091	0.091	0.000	0.000	0.000	0.000
375	A	413	ALA	0	-0.019	-0.010	9.761	0.084	0.084	0.000	0.000	0.000	0.000
376	A	414	HIS	0	-0.013	-0.011	9.514	0.156	0.156	0.000	0.000	0.000	0.000
377	A	415	LEU	0	-0.040	-0.012	13.703	0.066	0.066	0.000	0.000	0.000	0.000
378	A	416	VAL	0	0.026	0.000	14.354	0.044	0.044	0.000	0.000	0.000	0.000
379	A	417	LYS	1	1.022	1.007	12.782	0.355	0.355	0.000	0.000	0.000	0.000
380	A	418	VAL	0	0.041	0.027	16.962	0.005	0.005	0.000	0.000	0.000	0.000
381	A	419	LEU	0	0.016	-0.016	19.578	0.031	0.031	0.000	0.000	0.000	0.000
382	A	420	GLY	0	0.045	0.028	20.351	0.019	0.019	0.000	0.000	0.000	0.000
383	A	421	ALA	0	-0.014	-0.002	20.788	0.016	0.016	0.000	0.000	0.000	0.000
384	A	422	PHE	0	-0.057	-0.028	22.564	0.018	0.018	0.000	0.000	0.000	0.000
385	A	423	TYR	0	-0.006	-0.015	24.618	0.012	0.012	0.000	0.000	0.000	0.000
386	A	424	ALA	0	0.054	0.030	26.153	0.009	0.009	0.000	0.000	0.000	0.000
387	A	425	SER	0	-0.042	-0.018	27.921	0.007	0.007	0.000	0.000	0.000	0.000
388	A	426	SER	0	0.035	0.002	29.515	0.006	0.006	0.000	0.000	0.000	0.000
389	A	427	NME	0	-0.067	-0.021	32.719	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ACE )