FMO DATABASE

FMODB ID: 2286R

Calculation Name: 2HA9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HA9

Chain ID: A

ChEMBL ID:

UniProt ID: Q97ST4

Base Structure: X-ray

Registration Date: 2023-06-19

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	427
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6984030.286432
FMO2-HF: Nuclear repulsion	6825594.110135
FMO2-HF: Total energy	-158436.176297
FMO2-MP2: Total energy	-158890.236507

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

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.
-2.389	0.989	17.268	-7.834	-12.81	-0.019

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.008

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	2	ASP	-1	-0.832	-0.921	3.874	-1.090	0.446	-0.019	-0.681	-0.835	-0.001
4	A	3	ILE	0	-0.018	-0.018	4.135	-0.948	-0.974	-0.001	-0.054	0.080	0.000
5	A	4	ARG	1	0.914	0.961	5.779	0.151	0.151	0.000	0.000	0.000	0.000
6	A	5	GLN	0	0.066	0.047	2.430	-0.557	-0.081	0.851	-0.456	-0.870	0.000
7	A	6	VAL	0	0.001	0.009	1.951	-1.677	-2.714	7.465	-2.939	-3.488	-0.008
8	A	7	THR	0	-0.037	-0.021	3.093	1.180	0.952	0.069	0.521	-0.362	0.000
9	A	8	GLU	-1	-0.943	-0.982	5.254	-0.847	-0.847	0.000	0.000	0.000	0.000
10	A	9	THR	0	-0.067	-0.044	2.583	-1.030	0.145	1.370	-0.963	-1.582	-0.008
11	A	10	ILE	0	0.032	-0.001	4.913	0.218	0.279	-0.001	-0.010	-0.050	0.000
12	A	11	ALA	0	0.009	0.009	7.593	0.164	0.164	0.000	0.000	0.000	0.000
13	A	12	MET	0	-0.051	-0.015	6.663	0.118	0.118	0.000	0.000	0.000	0.000
14	A	13	ILE	0	-0.082	-0.036	8.099	0.069	0.069	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.953	-0.969	10.691	-0.189	-0.189	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.936	-0.947	13.419	-0.302	-0.302	0.000	0.000	0.000	0.000
17	A	16	GLN	0	-0.057	-0.029	13.910	0.009	0.009	0.000	0.000	0.000	0.000
18	A	17	ASN	0	0.084	0.042	14.185	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	18	PHE	0	0.009	-0.008	11.361	0.001	0.001	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.694	-0.880	13.647	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	20	ILE	0	0.051	0.038	9.315	-0.041	-0.041	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.789	0.901	13.444	0.070	0.070	0.000	0.000	0.000	0.000
23	A	22	THR	0	-0.015	-0.026	15.245	0.006	0.006	0.000	0.000	0.000	0.000
24	A	23	ILE	0	0.052	0.044	11.770	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.058	-0.041	14.879	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	25	MET	0	0.039	0.036	15.934	0.018	0.018	0.000	0.000	0.000	0.000
27	A	26	GLY	0	-0.003	0.007	17.601	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	27	ILE	0	-0.002	-0.014	19.556	0.018	0.018	0.000	0.000	0.000	0.000
29	A	28	SER	0	0.013	0.012	22.518	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	29	LEU	0	0.043	-0.006	25.020	0.003	0.003	0.000	0.000	0.000	0.000
31	A	30	LEU	0	0.053	0.019	28.483	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.857	-0.906	28.671	0.112	0.112	0.000	0.000	0.000	0.000
33	A	32	CYS	0	-0.098	-0.049	30.252	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	33	ILE	0	0.015	0.017	32.924	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.836	-0.942	35.532	0.059	0.059	0.000	0.000	0.000	0.000
36	A	35	PRO	0	0.013	0.024	39.163	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	36	ASP	-1	-0.839	-0.902	42.319	0.044	0.044	0.000	0.000	0.000	0.000
38	A	37	ILE	0	0.071	0.041	39.492	0.003	0.003	0.000	0.000	0.000	0.000
39	A	38	ASN	0	-0.046	-0.043	39.481	0.003	0.003	0.000	0.000	0.000	0.000
40	A	39	ARG	1	0.870	0.936	39.930	-0.055	-0.055	0.000	0.000	0.000	0.000
41	A	40	ALA	0	0.002	0.012	36.189	0.004	0.004	0.000	0.000	0.000	0.000
42	A	41	ALA	0	-0.010	-0.009	35.130	0.005	0.005	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.858	-0.920	35.018	0.076	0.076	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.804	0.898	33.643	-0.065	-0.065	0.000	0.000	0.000	0.000
45	A	44	ILE	0	0.035	0.009	30.262	0.007	0.007	0.000	0.000	0.000	0.000
46	A	45	TYR	0	-0.099	-0.057	30.118	0.005	0.005	0.000	0.000	0.000	0.000
47	A	46	GLN	0	-0.012	-0.012	30.405	0.012	0.012	0.000	0.000	0.000	0.000
48	A	47	LYS	1	0.765	0.859	25.264	-0.127	-0.127	0.000	0.000	0.000	0.000
49	A	48	ILE	0	0.008	-0.007	25.077	0.015	0.015	0.000	0.000	0.000	0.000
50	A	49	THR	0	-0.029	-0.028	25.195	0.013	0.013	0.000	0.000	0.000	0.000
51	A	50	THR	0	-0.015	-0.011	25.613	0.006	0.006	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.813	0.911	22.078	-0.169	-0.169	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.054	0.010	20.906	0.028	0.028	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.056	-0.010	21.971	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	54	ASN	0	0.004	-0.007	19.090	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.017	0.011	16.295	0.016	0.016	0.000	0.000	0.000	0.000
57	A	56	VAL	0	0.030	0.008	17.209	0.013	0.013	0.000	0.000	0.000	0.000
58	A	57	ALA	0	0.023	0.015	18.456	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	58	VAL	0	0.031	0.005	13.072	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	59	GLY	0	-0.005	-0.006	13.859	0.024	0.024	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.847	-0.924	14.601	0.088	0.088	0.000	0.000	0.000	0.000
62	A	61	GLU	-1	-0.901	-0.928	14.466	0.286	0.286	0.000	0.000	0.000	0.000
63	A	62	ILE	0	0.031	0.025	8.938	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	63	ALA	0	-0.020	-0.003	11.487	-0.063	-0.063	0.000	0.000	0.000	0.000
65	A	64	ALA	0	-0.045	-0.040	13.594	-0.045	-0.045	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.845	-0.899	11.147	0.324	0.324	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.088	-0.036	6.891	-0.059	-0.059	0.000	0.000	0.000	0.000
68	A	67	GLY	0	0.007	0.010	10.939	-0.060	-0.060	0.000	0.000	0.000	0.000
69	A	68	ILE	0	-0.092	-0.040	10.850	-0.044	-0.044	0.000	0.000	0.000	0.000
70	A	69	PRO	0	-0.034	-0.008	14.189	0.035	0.035	0.000	0.000	0.000	0.000
71	A	70	ILE	0	0.008	-0.010	11.832	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	71	VAL	0	-0.057	-0.012	16.098	0.011	0.011	0.000	0.000	0.000	0.000
73	A	72	ASN	0	-0.051	-0.041	18.310	0.001	0.001	0.000	0.000	0.000	0.000
74	A	73	LYS	1	0.907	0.965	17.375	-0.086	-0.086	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.842	0.929	19.108	-0.072	-0.072	0.000	0.000	0.000	0.000
76	A	75	VAL	0	0.048	0.019	19.940	0.020	0.020	0.000	0.000	0.000	0.000
77	A	76	SER	0	0.022	0.007	20.894	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	77	VAL	0	-0.021	-0.006	22.730	0.011	0.011	0.000	0.000	0.000	0.000
79	A	78	THR	0	0.027	0.013	25.291	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	79	PRO	0	0.034	0.031	26.980	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	80	ILE	0	-0.018	-0.019	29.713	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	81	SER	0	-0.045	0.001	32.710	0.000	0.000	0.000	0.000	0.000	0.000
83	A	82	LEU	0	0.022	0.000	30.444	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	83	ILE	0	-0.001	0.000	31.070	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	84	GLY	0	0.006	-0.014	34.944	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	85	ALA	0	0.026	0.016	37.395	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	86	ALA	0	-0.114	-0.046	38.185	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	87	THR	0	-0.018	-0.042	40.004	0.000	0.000	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.910	-0.963	42.440	0.033	0.033	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.110	-0.041	42.857	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.043	0.015	44.795	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	91	ASP	-1	-0.833	-0.908	42.911	0.033	0.033	0.000	0.000	0.000	0.000
93	A	92	TYR	0	0.037	0.014	38.146	0.002	0.002	0.000	0.000	0.000	0.000
94	A	93	VAL	0	0.010	-0.009	38.156	0.004	0.004	0.000	0.000	0.000	0.000
95	A	94	VAL	0	-0.018	-0.005	38.612	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	LEU	0	0.021	0.002	34.832	0.003	0.003	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.038	0.034	34.022	0.004	0.004	0.000	0.000	0.000	0.000
98	A	97	LYS	1	0.881	0.925	34.023	-0.036	-0.036	0.000	0.000	0.000	0.000
99	A	98	ALA	0	-0.043	-0.002	34.051	0.002	0.002	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.033	0.009	28.799	0.005	0.005	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.745	-0.847	30.203	0.057	0.057	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.890	0.950	32.010	-0.064	-0.064	0.000	0.000	0.000	0.000
103	A	102	ALA	0	0.021	0.002	28.700	0.002	0.002	0.000	0.000	0.000	0.000
104	A	103	ALA	0	-0.011	-0.010	27.199	0.005	0.005	0.000	0.000	0.000	0.000
105	A	104	LYS	1	0.728	0.818	27.409	-0.047	-0.047	0.000	0.000	0.000	0.000
106	A	105	GLU	-1	-0.889	-0.913	29.445	0.084	0.084	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.021	0.000	23.299	0.003	0.003	0.000	0.000	0.000	0.000
108	A	107	GLY	0	-0.028	0.003	24.325	0.007	0.007	0.000	0.000	0.000	0.000
109	A	108	VAL	0	0.001	0.009	21.703	0.002	0.002	0.000	0.000	0.000	0.000
110	A	109	ASP	-1	-0.910	-0.928	22.441	0.058	0.058	0.000	0.000	0.000	0.000
111	A	110	PHE	0	0.009	-0.038	24.396	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	111	ILE	0	0.018	0.017	24.532	0.011	0.011	0.000	0.000	0.000	0.000
113	A	112	GLY	0	-0.005	0.030	25.006	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.124	0.041	25.837	0.010	0.010	0.000	0.000	0.000	0.000
115	A	114	PHE	0	-0.029	0.007	27.907	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	115	SER	0	-0.003	-0.009	29.647	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.025	0.011	31.781	0.001	0.001	0.000	0.000	0.000	0.000
118	A	117	LEU	0	-0.046	-0.008	28.607	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	118	VAL	0	0.047	0.019	32.804	0.000	0.000	0.000	0.000	0.000	0.000
120	A	119	GLN	0	-0.005	0.011	31.644	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	120	LYS	1	0.886	0.939	35.057	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	121	GLY	0	0.037	0.026	38.294	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	122	TYR	0	-0.088	-0.066	39.598	0.002	0.002	0.000	0.000	0.000	0.000
124	A	123	GLN	0	-0.012	-0.003	38.539	0.000	0.000	0.000	0.000	0.000	0.000
125	A	124	LYS	1	0.915	0.956	40.651	-0.038	-0.038	0.000	0.000	0.000	0.000
126	A	125	GLY	0	0.003	-0.004	38.990	0.002	0.002	0.000	0.000	0.000	0.000
127	A	126	ASP	-1	-0.795	-0.905	36.597	0.037	0.037	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.866	-0.932	39.015	0.023	0.023	0.000	0.000	0.000	0.000
129	A	128	ILE	0	-0.031	0.013	41.616	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.011	0.007	34.626	0.000	0.000	0.000	0.000	0.000	0.000
131	A	130	ILE	0	0.009	-0.014	37.689	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	ASN	0	0.003	-0.018	39.281	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	132	SER	0	-0.004	-0.008	39.176	0.000	0.000	0.000	0.000	0.000	0.000
134	A	133	ILE	0	-0.035	0.009	35.959	0.001	0.001	0.000	0.000	0.000	0.000
135	A	134	PRO	0	0.015	0.022	38.655	0.001	0.001	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.885	0.911	40.933	-0.031	-0.031	0.000	0.000	0.000	0.000
137	A	136	ALA	0	0.003	-0.003	36.682	0.001	0.001	0.000	0.000	0.000	0.000
138	A	137	LEU	0	-0.048	-0.016	33.684	0.002	0.002	0.000	0.000	0.000	0.000
139	A	138	ALA	0	-0.013	-0.006	37.227	0.000	0.000	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.839	-0.892	40.004	0.032	0.032	0.000	0.000	0.000	0.000
141	A	140	THR	0	-0.068	-0.040	34.471	0.003	0.003	0.000	0.000	0.000	0.000
142	A	141	ASP	-1	-0.852	-0.918	33.789	0.037	0.037	0.000	0.000	0.000	0.000
143	A	142	LYS	1	0.836	0.901	27.622	-0.066	-0.066	0.000	0.000	0.000	0.000
144	A	143	VAL	0	-0.016	-0.002	29.067	0.006	0.006	0.000	0.000	0.000	0.000
145	A	144	CYS	0	-0.065	-0.032	27.080	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	145	SER	0	0.000	-0.030	29.815	0.003	0.003	0.000	0.000	0.000	0.000
147	A	146	SER	0	-0.006	-0.008	28.720	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	147	VAL	0	0.030	0.013	31.068	0.003	0.003	0.000	0.000	0.000	0.000
149	A	148	ASN	0	0.066	0.044	30.136	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	149	ILE	0	0.012	-0.010	32.194	0.001	0.001	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.080	0.016	33.803	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	151	SER	0	-0.052	-0.022	31.073	0.003	0.003	0.000	0.000	0.000	0.000
153	A	152	THR	0	0.035	-0.008	31.251	0.000	0.000	0.000	0.000	0.000	0.000
154	A	153	LYS	1	0.939	0.980	29.092	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	154	SER	0	-0.070	-0.054	33.611	0.002	0.002	0.000	0.000	0.000	0.000
156	A	155	GLY	0	0.071	0.080	35.888	0.000	0.000	0.000	0.000	0.000	0.000
157	A	156	ILE	0	-0.022	-0.032	36.590	0.002	0.002	0.000	0.000	0.000	0.000
158	A	157	ASN	0	0.031	0.021	38.349	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	158	MET	0	0.008	-0.016	40.323	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	THR	0	-0.007	0.001	42.944	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	ALA	0	0.020	0.033	39.217	0.000	0.000	0.000	0.000	0.000	0.000
162	A	161	VAL	0	-0.025	-0.012	38.726	0.000	0.000	0.000	0.000	0.000	0.000
163	A	162	ALA	0	0.036	0.010	40.915	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.807	-0.862	42.742	0.018	0.018	0.000	0.000	0.000	0.000
165	A	164	MET	0	-0.043	-0.032	37.324	0.002	0.002	0.000	0.000	0.000	0.000
166	A	165	GLY	0	0.018	0.025	40.655	0.000	0.000	0.000	0.000	0.000	0.000
167	A	166	ARG	1	0.748	0.853	43.058	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	167	ILE	0	0.036	0.013	39.183	0.000	0.000	0.000	0.000	0.000	0.000
169	A	168	ILE	0	0.000	0.016	37.628	0.001	0.001	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.825	0.885	40.846	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	170	GLU	-1	-0.849	-0.914	43.999	0.018	0.018	0.000	0.000	0.000	0.000
172	A	171	THR	0	-0.040	-0.027	38.054	0.002	0.002	0.000	0.000	0.000	0.000
173	A	172	ALA	0	-0.005	-0.014	41.519	0.000	0.000	0.000	0.000	0.000	0.000
174	A	173	ASN	0	-0.109	-0.061	42.417	0.001	0.001	0.000	0.000	0.000	0.000
175	A	174	LEU	0	0.035	0.036	43.260	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	SER	0	-0.041	-0.025	40.601	0.002	0.002	0.000	0.000	0.000	0.000
177	A	176	ASP	-1	-0.901	-0.933	40.811	0.015	0.015	0.000	0.000	0.000	0.000
178	A	177	MET	0	0.016	-0.007	35.604	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	178	GLY	0	0.030	0.025	36.012	0.002	0.002	0.000	0.000	0.000	0.000
180	A	179	VAL	0	0.033	0.005	35.880	0.001	0.001	0.000	0.000	0.000	0.000
181	A	180	ALA	0	-0.027	-0.008	32.925	0.000	0.000	0.000	0.000	0.000	0.000
182	A	181	LYS	1	0.842	0.940	31.101	-0.035	-0.035	0.000	0.000	0.000	0.000
183	A	182	LEU	0	0.018	0.015	31.776	0.005	0.005	0.000	0.000	0.000	0.000
184	A	183	VAL	0	-0.072	-0.027	28.681	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	184	VAL	0	0.028	0.006	31.676	0.003	0.003	0.000	0.000	0.000	0.000
186	A	185	PHE	0	0.004	-0.001	25.121	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	186	ALA	0	0.018	0.023	30.339	0.002	0.002	0.000	0.000	0.000	0.000
188	A	187	ASN	0	-0.050	-0.034	27.551	0.002	0.002	0.000	0.000	0.000	0.000
189	A	188	ALA	0	-0.010	0.000	26.248	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	189	VAL	0	-0.007	0.007	21.367	0.000	0.000	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.932	-0.975	22.472	0.058	0.058	0.000	0.000	0.000	0.000
192	A	191	ASP	-1	-0.850	-0.912	17.622	0.088	0.088	0.000	0.000	0.000	0.000
193	A	192	ASN	0	-0.090	-0.061	18.588	0.006	0.006	0.000	0.000	0.000	0.000
194	A	193	PRO	0	-0.012	-0.038	17.074	0.001	0.001	0.000	0.000	0.000	0.000
195	A	194	PHE	0	0.075	0.046	18.192	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	195	MET	0	-0.100	-0.042	19.661	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	196	ALA	0	0.092	0.053	22.458	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	197	GLY	0	-0.056	-0.042	25.722	0.002	0.002	0.000	0.000	0.000	0.000
199	A	198	ALA	0	-0.010	0.001	22.719	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	199	PHE	0	-0.081	-0.038	23.563	0.001	0.001	0.000	0.000	0.000	0.000
201	A	200	HIS	0	0.054	0.025	19.012	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	201	GLY	0	0.045	0.013	22.297	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	202	VAL	0	-0.021	-0.021	23.609	0.010	0.010	0.000	0.000	0.000	0.000
204	A	203	GLY	0	-0.063	-0.040	24.563	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	204	GLU	-1	-0.889	-0.922	17.949	0.154	0.154	0.000	0.000	0.000	0.000
206	A	205	ALA	0	0.008	0.006	17.901	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	206	ASP	-1	-0.823	-0.891	19.840	0.155	0.155	0.000	0.000	0.000	0.000
208	A	207	VAL	0	-0.018	-0.033	17.927	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	208	ILE	0	0.010	0.033	13.963	0.024	0.024	0.000	0.000	0.000	0.000
210	A	209	ILE	0	0.010	0.017	11.240	-0.033	-0.033	0.000	0.000	0.000	0.000
211	A	210	ASN	0	0.059	0.048	11.798	0.033	0.033	0.000	0.000	0.000	0.000
212	A	211	VAL	0	-0.003	0.004	9.123	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	212	GLY	0	0.038	0.022	12.136	-0.028	-0.028	0.000	0.000	0.000	0.000
214	A	213	VAL	0	-0.031	-0.020	9.313	0.005	0.005	0.000	0.000	0.000	0.000
215	A	214	SER	0	-0.048	-0.022	12.675	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	215	GLY	0	0.074	0.026	15.138	0.013	0.013	0.000	0.000	0.000	0.000
217	A	216	PRO	0	-0.013	0.022	16.382	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	217	GLY	0	0.136	0.069	19.990	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	218	VAL	0	-0.039	-0.005	14.260	0.001	0.001	0.000	0.000	0.000	0.000
220	A	219	VAL	0	0.019	0.014	17.168	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	220	LYS	1	0.850	0.922	18.951	0.079	0.079	0.000	0.000	0.000	0.000
222	A	221	ARG	1	0.844	0.904	17.463	0.144	0.144	0.000	0.000	0.000	0.000
223	A	222	ALA	0	-0.023	-0.012	18.313	0.003	0.003	0.000	0.000	0.000	0.000
224	A	223	LEU	0	0.012	-0.011	20.447	0.002	0.002	0.000	0.000	0.000	0.000
225	A	224	GLU	-1	-0.834	-0.901	23.659	-0.096	-0.096	0.000	0.000	0.000	0.000
226	A	225	LYS	1	0.728	0.848	22.284	0.128	0.128	0.000	0.000	0.000	0.000
227	A	226	VAL	0	-0.044	-0.016	24.036	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.869	0.891	26.779	0.080	0.080	0.000	0.000	0.000	0.000
229	A	228	GLY	0	-0.040	-0.005	29.940	0.000	0.000	0.000	0.000	0.000	0.000
230	A	229	GLN	0	-0.033	-0.025	27.440	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	230	SER	0	-0.005	-0.023	29.791	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	231	PHE	0	0.077	0.015	27.949	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	232	ASP	-1	-0.867	-0.894	26.208	-0.088	-0.088	0.000	0.000	0.000	0.000
234	A	233	VAL	0	0.017	0.001	24.364	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	234	VAL	0	-0.016	0.003	23.286	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	235	ALA	0	0.063	0.025	22.345	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	236	GLU	-1	-0.826	-0.888	19.119	-0.183	-0.183	0.000	0.000	0.000	0.000
238	A	237	THR	0	-0.011	-0.012	18.416	-0.026	-0.026	0.000	0.000	0.000	0.000
239	A	238	VAL	0	-0.006	-0.003	17.923	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	239	LYS	1	0.830	0.905	15.155	0.171	0.171	0.000	0.000	0.000	0.000
241	A	240	LYS	1	0.928	0.975	13.680	0.177	0.177	0.000	0.000	0.000	0.000
242	A	241	THR	0	-0.012	-0.024	12.854	-0.041	-0.041	0.000	0.000	0.000	0.000
243	A	242	ALA	0	-0.006	0.009	12.614	-0.026	-0.026	0.000	0.000	0.000	0.000
244	A	243	PHE	0	0.025	0.018	7.445	-0.032	-0.032	0.000	0.000	0.000	0.000
245	A	244	LYS	1	0.853	0.920	8.240	0.323	0.323	0.000	0.000	0.000	0.000
246	A	245	ILE	0	-0.002	-0.004	7.618	-0.088	-0.088	0.000	0.000	0.000	0.000
247	A	246	THR	0	0.014	-0.003	7.549	0.016	0.016	0.000	0.000	0.000	0.000
248	A	247	ARG	1	0.892	0.956	3.068	0.470	0.974	0.046	-0.128	-0.422	0.001
249	A	248	ILE	0	0.041	0.024	3.435	-1.241	-0.532	0.025	-0.289	-0.445	-0.002
250	A	249	GLY	0	0.030	0.019	5.593	0.067	0.067	0.000	0.000	0.000	0.000
251	A	250	GLN	0	-0.034	-0.027	3.284	-0.630	-0.060	0.046	-0.174	-0.443	-0.001
252	A	251	LEU	0	0.022	0.008	1.920	-0.676	-1.530	7.329	-2.655	-3.820	0.002
253	A	252	VAL	0	-0.045	-0.029	3.092	1.522	1.249	0.049	0.386	-0.162	-0.001
254	A	253	GLY	0	0.012	-0.017	6.617	0.130	0.130	0.000	0.000	0.000	0.000
255	A	254	GLN	0	-0.067	-0.033	3.767	0.993	1.758	0.039	-0.392	-0.411	-0.001
256	A	255	MET	0	0.018	0.010	5.056	-0.412	-0.412	0.000	0.000	0.000	0.000
257	A	256	ALA	0	0.014	-0.003	7.265	-0.261	-0.261	0.000	0.000	0.000	0.000
258	A	257	SER	0	-0.056	-0.046	8.970	-0.069	-0.069	0.000	0.000	0.000	0.000
259	A	258	GLU	-1	-0.843	-0.924	7.234	2.287	2.287	0.000	0.000	0.000	0.000
260	A	259	ARG	1	0.665	0.791	10.776	-0.649	-0.649	0.000	0.000	0.000	0.000
261	A	260	LEU	0	-0.029	-0.018	13.147	-0.099	-0.099	0.000	0.000	0.000	0.000
262	A	261	GLY	0	-0.050	0.002	14.194	-0.070	-0.070	0.000	0.000	0.000	0.000
263	A	262	VAL	0	-0.060	-0.032	14.093	-0.081	-0.081	0.000	0.000	0.000	0.000
264	A	263	GLU	-1	-0.927	-0.938	12.578	0.436	0.436	0.000	0.000	0.000	0.000
265	A	264	PHE	0	-0.008	-0.007	6.212	-0.022	-0.022	0.000	0.000	0.000	0.000
266	A	265	GLY	0	0.047	0.022	10.485	-0.045	-0.045	0.000	0.000	0.000	0.000
267	A	266	ILE	0	-0.037	-0.026	10.314	0.008	0.008	0.000	0.000	0.000	0.000
268	A	267	VAL	0	-0.039	-0.045	8.072	0.018	0.018	0.000	0.000	0.000	0.000
269	A	268	ASP	-1	-0.884	-0.943	10.916	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	269	LEU	0	-0.058	-0.037	14.026	-0.033	-0.033	0.000	0.000	0.000	0.000
271	A	270	SER	0	-0.044	0.003	16.134	0.007	0.007	0.000	0.000	0.000	0.000
272	A	271	LEU	0	0.016	-0.006	18.009	0.006	0.006	0.000	0.000	0.000	0.000
273	A	272	ALA	0	0.027	0.009	20.433	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	273	PRO	0	-0.089	-0.020	19.887	0.005	0.005	0.000	0.000	0.000	0.000
275	A	274	THR	0	-0.086	-0.023	21.867	0.005	0.005	0.000	0.000	0.000	0.000
276	A	275	PRO	0	0.066	0.003	24.097	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	276	ALA	0	0.099	0.071	21.216	0.004	0.004	0.000	0.000	0.000	0.000
278	A	277	VAL	0	-0.009	-0.008	18.033	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	278	GLY	0	-0.076	-0.045	19.547	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	279	ASP	-1	-0.771	-0.881	21.535	-0.082	-0.082	0.000	0.000	0.000	0.000
281	A	280	SER	0	-0.032	-0.018	23.829	0.003	0.003	0.000	0.000	0.000	0.000
282	A	281	VAL	0	0.107	0.028	22.691	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	282	ALA	0	-0.018	-0.001	24.909	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	283	ARG	1	0.911	0.938	26.619	0.045	0.045	0.000	0.000	0.000	0.000
285	A	284	VAL	0	-0.016	-0.002	22.380	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	285	LEU	0	-0.038	-0.019	25.528	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	286	GLU	-1	-0.765	-0.871	28.159	-0.045	-0.045	0.000	0.000	0.000	0.000
288	A	287	GLU	-1	-0.793	-0.848	26.161	-0.077	-0.077	0.000	0.000	0.000	0.000
289	A	288	MET	0	-0.118	-0.057	24.039	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	289	GLY	0	-0.026	0.000	28.809	0.001	0.001	0.000	0.000	0.000	0.000
291	A	290	LEU	0	-0.105	-0.038	32.177	0.004	0.004	0.000	0.000	0.000	0.000
292	A	291	GLU	-1	-0.916	-0.962	33.930	-0.035	-0.035	0.000	0.000	0.000	0.000
293	A	292	THR	0	-0.027	-0.017	35.171	0.001	0.001	0.000	0.000	0.000	0.000
294	A	293	VAL	0	0.001	0.006	30.695	0.000	0.000	0.000	0.000	0.000	0.000
295	A	294	GLY	0	0.061	0.026	33.415	0.003	0.003	0.000	0.000	0.000	0.000
296	A	295	THR	0	0.040	0.038	35.758	0.002	0.002	0.000	0.000	0.000	0.000
297	A	296	HIS	0	-0.034	-0.014	36.032	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	297	GLY	0	0.078	0.037	34.884	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	298	THR	0	0.005	-0.030	31.265	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	299	THR	0	-0.018	-0.005	30.794	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	300	ALA	0	0.029	0.014	30.274	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	301	ALA	0	-0.012	0.006	28.532	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	302	LEU	0	0.043	-0.012	24.934	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	303	ALA	0	0.007	0.020	25.416	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	304	LEU	0	0.012	0.000	24.096	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	305	LEU	0	-0.025	-0.004	20.514	-0.010	-0.010	0.000	0.000	0.000	0.000
307	A	306	ASN	0	0.057	-0.008	20.618	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	307	ASP	-1	-0.834	-0.907	20.234	-0.085	-0.085	0.000	0.000	0.000	0.000
309	A	308	GLN	0	-0.039	-0.024	19.289	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	309	VAL	0	0.042	0.012	15.572	-0.020	-0.020	0.000	0.000	0.000	0.000
311	A	310	LYS	1	0.924	0.969	15.131	0.051	0.051	0.000	0.000	0.000	0.000
312	A	311	LYS	1	0.783	0.880	15.453	0.096	0.096	0.000	0.000	0.000	0.000
313	A	312	GLY	0	0.021	0.008	13.333	-0.016	-0.016	0.000	0.000	0.000	0.000
314	A	313	GLY	0	0.002	0.013	11.050	-0.044	-0.044	0.000	0.000	0.000	0.000
315	A	314	VAL	0	0.031	-0.001	10.611	-0.019	-0.019	0.000	0.000	0.000	0.000
316	A	315	MET	0	-0.115	-0.041	11.099	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	316	ALA	0	-0.041	-0.028	6.420	-0.076	-0.076	0.000	0.000	0.000	0.000
318	A	317	CYS	0	-0.021	0.009	7.033	-0.032	-0.032	0.000	0.000	0.000	0.000
319	A	318	ASN	0	0.054	0.054	8.443	-0.027	-0.027	0.000	0.000	0.000	0.000
320	A	333	ASP	-1	-0.827	-0.927	27.093	-0.017	-0.017	0.000	0.000	0.000	0.000
321	A	334	GLU	-1	-0.908	-0.972	27.795	-0.041	-0.041	0.000	0.000	0.000	0.000
322	A	335	GLY	0	-0.045	-0.040	29.731	0.001	0.001	0.000	0.000	0.000	0.000
323	A	336	MET	0	0.009	0.000	28.261	0.001	0.001	0.000	0.000	0.000	0.000
324	A	337	ILE	0	0.090	0.043	32.310	0.001	0.001	0.000	0.000	0.000	0.000
325	A	338	ALA	0	-0.009	0.000	34.415	0.001	0.001	0.000	0.000	0.000	0.000
326	A	339	ALA	0	-0.003	0.001	35.201	0.001	0.001	0.000	0.000	0.000	0.000
327	A	340	VAL	0	-0.003	0.011	35.868	0.001	0.001	0.000	0.000	0.000	0.000
328	A	341	GLN	0	-0.042	-0.026	37.964	0.002	0.002	0.000	0.000	0.000	0.000
329	A	342	ASN	0	-0.094	-0.033	38.447	0.001	0.001	0.000	0.000	0.000	0.000
330	A	343	GLY	0	0.058	0.024	41.657	0.000	0.000	0.000	0.000	0.000	0.000
331	A	344	SER	0	-0.025	-0.012	38.213	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	345	LEU	0	-0.080	-0.053	33.115	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	346	ASN	0	-0.056	-0.038	37.552	0.001	0.001	0.000	0.000	0.000	0.000
334	A	347	LEU	0	0.059	0.040	37.668	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	348	GLU	-1	-0.747	-0.878	37.822	-0.012	-0.012	0.000	0.000	0.000	0.000
336	A	349	LYS	1	0.799	0.913	35.426	0.027	0.027	0.000	0.000	0.000	0.000
337	A	350	LEU	0	-0.006	-0.037	32.461	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	351	GLU	-1	-0.867	-0.926	33.206	-0.011	-0.011	0.000	0.000	0.000	0.000
339	A	352	ALA	0	-0.015	-0.012	34.666	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	353	MET	0	-0.101	-0.053	30.425	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	354	THR	0	-0.031	-0.033	29.748	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	355	ALA	0	-0.008	-0.002	30.303	0.001	0.001	0.000	0.000	0.000	0.000
343	A	356	ILE	0	-0.060	-0.048	28.113	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	357	CYS	0	-0.139	-0.041	24.439	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	358	SER	0	0.058	0.010	24.329	0.005	0.005	0.000	0.000	0.000	0.000
346	A	359	VAL	0	-0.012	0.000	26.243	0.003	0.003	0.000	0.000	0.000	0.000
347	A	360	GLY	0	-0.056	-0.026	24.865	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	361	LEU	0	-0.031	-0.001	23.528	0.004	0.004	0.000	0.000	0.000	0.000
349	A	362	ASP	-1	-0.789	-0.903	27.215	-0.009	-0.009	0.000	0.000	0.000	0.000
350	A	363	MET	0	-0.027	-0.009	29.712	0.006	0.006	0.000	0.000	0.000	0.000
351	A	364	ILE	0	-0.005	0.002	31.973	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	365	ALA	0	0.064	0.038	35.525	0.002	0.002	0.000	0.000	0.000	0.000
353	A	366	ILE	0	-0.031	-0.036	38.577	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	367	PRO	0	0.029	0.023	41.958	0.001	0.001	0.000	0.000	0.000	0.000
355	A	368	GLU	-1	-0.867	-0.925	45.287	0.008	0.008	0.000	0.000	0.000	0.000
356	A	369	ASP	-1	-0.937	-0.956	46.357	0.003	0.003	0.000	0.000	0.000	0.000
357	A	370	THR	0	-0.057	-0.032	45.631	0.000	0.000	0.000	0.000	0.000	0.000
358	A	371	PRO	0	0.054	0.026	47.529	0.001	0.001	0.000	0.000	0.000	0.000
359	A	372	ALA	0	0.017	0.003	45.797	0.000	0.000	0.000	0.000	0.000	0.000
360	A	373	GLU	-1	-0.886	-0.951	45.337	0.007	0.007	0.000	0.000	0.000	0.000
361	A	374	THR	0	0.038	0.013	44.848	0.000	0.000	0.000	0.000	0.000	0.000
362	A	375	ILE	0	0.032	0.019	40.557	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	376	ALA	0	0.044	0.028	40.933	0.000	0.000	0.000	0.000	0.000	0.000
364	A	377	ALA	0	-0.034	-0.018	41.515	0.000	0.000	0.000	0.000	0.000	0.000
365	A	378	MET	0	0.050	0.029	38.792	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	379	ILE	0	-0.018	-0.007	36.082	0.000	0.000	0.000	0.000	0.000	0.000
367	A	380	ALA	0	-0.063	-0.041	37.561	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	381	ASP	-1	-0.888	-0.937	39.028	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	382	GLU	-1	-0.799	-0.882	32.459	-0.009	-0.009	0.000	0.000	0.000	0.000
370	A	383	ALA	0	-0.034	-0.028	34.324	0.000	0.000	0.000	0.000	0.000	0.000
371	A	384	ALA	0	0.010	0.003	34.947	0.000	0.000	0.000	0.000	0.000	0.000
372	A	385	ILE	0	0.008	0.025	32.341	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	386	GLY	0	0.044	0.014	31.193	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	387	VAL	0	-0.016	-0.013	31.470	0.001	0.001	0.000	0.000	0.000	0.000
375	A	388	ILE	0	-0.093	-0.038	33.697	0.000	0.000	0.000	0.000	0.000	0.000
376	A	389	ASN	0	-0.082	-0.059	30.815	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	390	MET	0	-0.058	-0.015	28.326	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	391	LYS	1	0.906	0.985	25.609	0.030	0.030	0.000	0.000	0.000	0.000
379	A	392	THR	0	-0.026	-0.010	24.760	0.002	0.002	0.000	0.000	0.000	0.000
380	A	393	THR	0	-0.023	-0.011	26.831	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	394	ALA	0	0.008	-0.008	27.685	0.005	0.005	0.000	0.000	0.000	0.000
382	A	395	VAL	0	0.022	0.019	29.812	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	396	ARG	1	0.896	0.957	27.534	-0.010	-0.010	0.000	0.000	0.000	0.000
384	A	397	ILE	0	0.014	0.020	33.433	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	398	ILE	0	-0.050	-0.040	34.645	0.003	0.003	0.000	0.000	0.000	0.000
386	A	399	PRO	0	-0.011	0.014	38.385	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	400	LYS	1	0.883	0.929	41.100	-0.012	-0.012	0.000	0.000	0.000	0.000
388	A	401	GLY	0	0.000	0.009	43.478	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	402	LYS	1	0.834	0.889	46.096	0.000	0.000	0.000	0.000	0.000	0.000
390	A	403	GLU	-1	-0.812	-0.914	46.092	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	404	GLY	0	0.014	0.006	45.145	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	405	ASP	-1	-0.850	-0.899	44.416	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	406	MET	0	0.010	-0.011	40.691	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	407	ILE	0	-0.031	-0.005	39.061	0.001	0.001	0.000	0.000	0.000	0.000
395	A	408	GLU	-1	-0.869	-0.925	36.479	0.004	0.004	0.000	0.000	0.000	0.000
396	A	409	PHE	0	0.005	-0.015	31.278	0.002	0.002	0.000	0.000	0.000	0.000
397	A	410	GLY	0	-0.005	-0.006	34.636	0.000	0.000	0.000	0.000	0.000	0.000
398	A	411	GLY	0	-0.001	0.020	36.729	0.001	0.001	0.000	0.000	0.000	0.000
399	A	412	LEU	0	-0.078	-0.037	31.013	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	413	LEU	0	-0.013	-0.018	33.246	0.000	0.000	0.000	0.000	0.000	0.000
401	A	414	GLY	0	0.018	0.043	30.189	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	415	THR	0	-0.043	-0.048	30.866	0.004	0.004	0.000	0.000	0.000	0.000
403	A	416	ALA	0	0.038	-0.019	33.307	0.000	0.000	0.000	0.000	0.000	0.000
404	A	417	PRO	0	-0.031	0.026	36.424	0.001	0.001	0.000	0.000	0.000	0.000
405	A	418	VAL	0	-0.021	0.000	38.915	0.000	0.000	0.000	0.000	0.000	0.000
406	A	419	MET	0	0.003	0.008	37.814	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	420	LYS	1	0.805	0.877	42.072	0.007	0.007	0.000	0.000	0.000	0.000
408	A	421	VAL	0	0.050	0.021	43.387	0.000	0.000	0.000	0.000	0.000	0.000
409	A	422	ASN	0	-0.029	-0.016	45.600	0.001	0.001	0.000	0.000	0.000	0.000
410	A	423	GLY	0	0.062	0.034	47.921	0.001	0.001	0.000	0.000	0.000	0.000
411	A	424	ALA	0	-0.065	-0.021	50.837	0.001	0.001	0.000	0.000	0.000	0.000
412	A	425	SER	0	0.007	-0.003	50.435	0.000	0.000	0.000	0.000	0.000	0.000
413	A	426	SER	0	0.059	0.022	47.878	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	427	VAL	0	0.010	-0.005	49.832	0.000	0.000	0.000	0.000	0.000	0.000
415	A	428	ASP	-1	-0.902	-0.938	51.703	0.003	0.003	0.000	0.000	0.000	0.000
416	A	429	PHE	0	-0.064	-0.039	44.592	0.001	0.001	0.000	0.000	0.000	0.000
417	A	430	ILE	0	-0.019	-0.011	44.838	0.001	0.001	0.000	0.000	0.000	0.000
418	A	431	SER	0	-0.019	-0.019	48.173	0.001	0.001	0.000	0.000	0.000	0.000
419	A	432	ARG	1	0.859	0.943	49.532	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	433	GLY	0	0.059	0.046	47.134	0.001	0.001	0.000	0.000	0.000	0.000
421	A	434	GLY	0	-0.024	-0.013	46.519	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	435	GLN	0	-0.051	-0.039	39.054	0.001	0.001	0.000	0.000	0.000	0.000
423	A	436	ILE	0	-0.003	0.001	41.445	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	437	PRO	0	-0.015	-0.033	40.952	0.001	0.001	0.000	0.000	0.000	0.000
425	A	438	ALA	0	-0.060	0.059	39.618	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	439	PRO	0	0.095	-0.014	36.295	0.001	0.001	0.000	0.000	0.000	0.000
427	A	440	ILE	0	-0.007	-0.007	37.032	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)