FMO DATABASE

FMODB ID: YZ2Y2

Calculation Name: 4H0P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H0P

Chain ID: A

ChEMBL ID:

UniProt ID: J9W3A6

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	431
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7534877.192099
FMO2-HF: Nuclear repulsion	7368997.952364
FMO2-HF: Total energy	-165879.239735
FMO2-MP2: Total energy	-166363.387674

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:5:ALA)

Summations of interaction energy for fragment #1(A:5: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.
-4.26	-0.184	0.507	-1.871	-2.712	-0.012

Interaction energy analysis for fragmet #1(A:5:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.030

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	7	TYR	0	-0.031	-0.016	3.269	-0.167	1.997	0.048	-0.911	-1.301	-0.001
4	A	8	LEU	0	-0.020	-0.005	6.578	0.109	0.109	0.000	0.000	0.000	0.000
5	A	9	LEU	0	0.003	0.008	10.363	0.043	0.043	0.000	0.000	0.000	0.000
6	A	10	ALA	0	0.000	0.015	12.560	0.045	0.045	0.000	0.000	0.000	0.000
7	A	11	ILE	0	0.002	-0.016	16.090	0.009	0.009	0.000	0.000	0.000	0.000
8	A	12	ASN	0	0.016	0.008	18.785	0.021	0.021	0.000	0.000	0.000	0.000
9	A	13	CYS	0	-0.015	-0.004	22.267	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	14	GLY	0	0.064	0.038	24.580	0.015	0.015	0.000	0.000	0.000	0.000
11	A	15	SER	0	-0.064	-0.050	27.949	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	16	SER	0	-0.008	-0.008	30.376	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	17	SER	0	-0.019	-0.006	25.734	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	18	ILE	0	0.049	0.035	20.468	0.004	0.004	0.000	0.000	0.000	0.000
15	A	19	LYS	1	0.910	0.965	21.056	0.146	0.146	0.000	0.000	0.000	0.000
16	A	20	GLY	0	0.062	0.018	17.259	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	21	LYS	1	0.893	0.971	14.992	0.151	0.151	0.000	0.000	0.000	0.000
18	A	22	LEU	0	0.000	0.014	7.900	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	23	PHE	0	0.049	0.003	10.215	0.095	0.095	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.037	0.017	6.243	-0.285	-0.285	0.000	0.000	0.000	0.000
21	A	25	ILE	0	-0.028	0.011	5.591	0.237	0.237	0.000	0.000	0.000	0.000
22	A	26	PRO	0	0.025	-0.008	4.880	0.387	0.439	-0.001	-0.002	-0.049	0.000
23	A	27	SER	0	-0.042	-0.032	7.762	-0.151	-0.151	0.000	0.000	0.000	0.000
24	A	28	PHE	0	-0.013	-0.032	9.487	-0.095	-0.095	0.000	0.000	0.000	0.000
25	A	29	GLU	-1	-0.915	-0.937	10.171	0.307	0.307	0.000	0.000	0.000	0.000
26	A	30	LEU	0	-0.037	-0.011	10.697	-0.092	-0.092	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.048	-0.012	6.620	0.014	0.014	0.000	0.000	0.000	0.000
28	A	32	ALA	0	0.040	-0.002	11.153	0.014	0.014	0.000	0.000	0.000	0.000
29	A	33	ASN	0	0.001	0.006	13.340	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	34	LEU	0	0.029	0.019	13.347	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	35	ALA	0	-0.052	-0.036	17.416	0.029	0.029	0.000	0.000	0.000	0.000
32	A	36	VAL	0	0.045	0.040	20.521	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	37	THR	0	-0.073	-0.057	22.899	0.019	0.019	0.000	0.000	0.000	0.000
34	A	38	ASN	0	0.025	-0.004	26.551	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	39	ILE	0	-0.013	0.004	25.499	0.000	0.000	0.000	0.000	0.000	0.000
36	A	40	SER	0	-0.018	-0.025	29.415	0.000	0.000	0.000	0.000	0.000	0.000
37	A	41	SER	0	-0.021	0.003	32.869	0.004	0.004	0.000	0.000	0.000	0.000
38	A	42	SER	0	0.055	0.031	34.288	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.919	-0.952	36.890	-0.091	-0.091	0.000	0.000	0.000	0.000
40	A	44	GLU	-1	-0.967	-0.981	32.773	-0.100	-0.100	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.851	0.905	29.186	0.143	0.143	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.010	0.003	25.163	0.000	0.000	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.967	0.989	25.399	0.123	0.123	0.000	0.000	0.000	0.000
44	A	48	ILE	0	-0.004	-0.003	19.012	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	49	LYS	1	0.865	0.939	20.066	0.158	0.158	0.000	0.000	0.000	0.000
46	A	50	THR	0	0.029	0.012	13.580	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	51	THR	0	-0.035	-0.018	16.586	0.015	0.015	0.000	0.000	0.000	0.000
48	A	52	TRP	0	-0.025	0.042	8.954	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.848	-0.933	14.145	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.921	-0.963	14.912	0.138	0.138	0.000	0.000	0.000	0.000
51	A	55	GLY	0	-0.049	-0.036	14.737	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.870	0.955	9.844	-0.213	-0.213	0.000	0.000	0.000	0.000
53	A	57	GLY	0	0.049	-0.030	10.113	-0.077	-0.077	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.892	0.946	12.485	0.142	0.142	0.000	0.000	0.000	0.000
55	A	59	ASP	-1	-0.853	-0.932	15.797	-0.181	-0.181	0.000	0.000	0.000	0.000
56	A	60	SER	0	-0.020	-0.021	17.259	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.958	-0.983	19.048	-0.180	-0.180	0.000	0.000	0.000	0.000
58	A	62	GLU	-1	-0.851	-0.900	19.760	-0.307	-0.307	0.000	0.000	0.000	0.000
59	A	63	GLU	-1	-0.955	-0.970	22.605	-0.139	-0.139	0.000	0.000	0.000	0.000
60	A	64	ALA	0	0.049	0.018	24.749	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.859	-0.931	26.611	-0.130	-0.130	0.000	0.000	0.000	0.000
62	A	66	TYR	0	-0.027	-0.016	29.700	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.031	0.015	30.444	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.912	-0.962	31.482	-0.113	-0.113	0.000	0.000	0.000	0.000
65	A	69	LYS	1	0.861	0.939	33.104	0.113	0.113	0.000	0.000	0.000	0.000
66	A	70	ILE	0	-0.005	0.013	26.793	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	71	ARG	1	0.969	0.980	29.109	0.150	0.150	0.000	0.000	0.000	0.000
68	A	72	TYR	0	0.076	-0.004	25.412	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	73	ALA	0	-0.008	-0.008	25.712	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	74	SER	0	0.015	0.004	24.246	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	75	LEU	0	-0.015	0.010	23.129	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	76	VAL	0	0.040	0.023	17.898	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	77	PRO	0	0.039	0.013	18.127	-0.043	-0.043	0.000	0.000	0.000	0.000
74	A	78	ILE	0	0.070	0.050	18.423	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	79	LEU	0	-0.053	-0.025	16.144	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	80	LEU	0	-0.018	-0.021	13.116	-0.044	-0.044	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.926	-0.966	13.963	-0.535	-0.535	0.000	0.000	0.000	0.000
78	A	82	HIS	1	0.861	0.919	15.311	0.302	0.302	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.007	-0.005	10.513	0.004	0.004	0.000	0.000	0.000	0.000
80	A	84	THR	0	-0.054	-0.007	10.423	-0.043	-0.043	0.000	0.000	0.000	0.000
81	A	85	ASN	0	-0.060	-0.026	11.808	0.003	0.003	0.000	0.000	0.000	0.000
82	A	86	SER	0	0.009	0.001	13.754	0.082	0.082	0.000	0.000	0.000	0.000
83	A	87	THR	0	-0.115	-0.069	10.450	0.052	0.052	0.000	0.000	0.000	0.000
84	A	88	HIS	0	0.008	0.002	5.549	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	89	VAL	0	-0.019	0.018	5.673	-0.270	-0.270	0.000	0.000	0.000	0.000
86	A	90	LYS	1	0.966	0.971	5.136	2.402	2.402	0.000	0.000	0.000	0.000
87	A	91	LYS	1	0.966	0.983	7.012	0.384	0.384	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.915	-0.953	8.273	-1.026	-1.026	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.880	-0.947	2.897	-6.289	-4.429	0.460	-0.958	-1.362	-0.011
90	A	94	ILE	0	-0.049	-0.022	5.515	-0.130	-0.130	0.000	0.000	0.000	0.000
91	A	95	LYS	1	0.996	1.015	7.814	0.725	0.725	0.000	0.000	0.000	0.000
92	A	96	TYR	0	-0.012	-0.014	9.618	0.257	0.257	0.000	0.000	0.000	0.000
93	A	97	VAL	0	0.028	0.012	12.106	-0.084	-0.084	0.000	0.000	0.000	0.000
94	A	98	CYS	0	-0.054	-0.009	14.812	0.072	0.072	0.000	0.000	0.000	0.000
95	A	99	HIS	0	0.044	0.006	17.632	0.002	0.002	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.818	0.908	20.790	0.125	0.125	0.000	0.000	0.000	0.000
97	A	101	VAL	0	-0.024	-0.012	23.830	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	102	VAL	0	-0.005	0.005	26.807	0.012	0.012	0.000	0.000	0.000	0.000
99	A	103	HIS	0	0.010	-0.024	30.097	0.006	0.006	0.000	0.000	0.000	0.000
100	A	104	GLY	0	0.105	0.036	30.852	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	105	GLY	0	0.000	-0.011	31.510	0.004	0.004	0.000	0.000	0.000	0.000
102	A	106	MET	0	-0.058	-0.038	34.819	0.004	0.004	0.000	0.000	0.000	0.000
103	A	107	HIS	1	0.800	0.912	29.753	0.073	0.073	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.808	-0.897	31.068	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	109	LYS	1	0.946	0.964	25.667	0.003	0.003	0.000	0.000	0.000	0.000
106	A	110	GLY	0	0.043	0.013	23.635	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	111	ILE	0	-0.020	0.004	24.352	0.011	0.011	0.000	0.000	0.000	0.000
108	A	112	ARG	1	0.878	0.932	19.082	0.038	0.038	0.000	0.000	0.000	0.000
109	A	113	VAL	0	0.002	-0.003	20.690	0.015	0.015	0.000	0.000	0.000	0.000
110	A	114	VAL	0	0.022	0.008	18.163	-0.037	-0.037	0.000	0.000	0.000	0.000
111	A	115	LYS	1	1.029	1.010	19.334	0.329	0.329	0.000	0.000	0.000	0.000
112	A	116	GLY	0	-0.032	-0.023	21.146	0.004	0.004	0.000	0.000	0.000	0.000
113	A	117	HIS	0	-0.026	0.001	21.072	0.030	0.030	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.873	-0.949	24.894	-0.119	-0.119	0.000	0.000	0.000	0.000
115	A	119	GLU	-1	-0.919	-0.952	27.925	-0.069	-0.069	0.000	0.000	0.000	0.000
116	A	120	GLY	0	0.023	0.004	25.456	0.003	0.003	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.037	-0.031	24.308	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	122	MET	0	0.020	0.011	27.312	0.005	0.005	0.000	0.000	0.000	0.000
119	A	123	GLU	-1	-0.842	-0.910	29.258	-0.069	-0.069	0.000	0.000	0.000	0.000
120	A	124	MET	0	-0.003	-0.001	25.206	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	125	ASP	-1	-0.852	-0.928	29.136	-0.136	-0.136	0.000	0.000	0.000	0.000
122	A	126	LYS	1	0.951	0.989	31.806	0.076	0.076	0.000	0.000	0.000	0.000
123	A	127	LEU	0	-0.052	-0.023	29.678	0.005	0.005	0.000	0.000	0.000	0.000
124	A	128	SER	0	-0.031	-0.033	30.838	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.978	-0.989	32.553	-0.090	-0.090	0.000	0.000	0.000	0.000
126	A	130	PHE	0	-0.020	0.003	36.104	0.005	0.005	0.000	0.000	0.000	0.000
127	A	131	ALA	0	0.009	0.001	34.970	0.005	0.005	0.000	0.000	0.000	0.000
128	A	132	PRO	0	0.088	0.060	34.285	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.041	-0.033	34.049	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	134	HIS	0	-0.082	-0.050	33.212	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	135	ASN	0	-0.013	-0.015	30.159	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	136	HIS	0	0.026	0.013	29.444	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.927	0.965	27.182	0.117	0.117	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.030	0.022	25.534	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	139	VAL	0	0.002	0.009	24.877	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	140	LEU	0	-0.059	-0.028	25.675	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	141	ALA	0	0.011	-0.005	21.583	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	142	VAL	0	0.024	0.032	20.987	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.920	0.953	21.360	0.135	0.135	0.000	0.000	0.000	0.000
140	A	144	SER	0	-0.021	-0.018	21.409	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	145	CYS	0	-0.005	-0.002	17.267	-0.038	-0.038	0.000	0.000	0.000	0.000
142	A	146	ILE	0	-0.056	-0.016	17.589	-0.048	-0.048	0.000	0.000	0.000	0.000
143	A	147	ASP	-1	-0.952	-0.970	19.280	-0.289	-0.289	0.000	0.000	0.000	0.000
144	A	148	ALA	0	-0.052	-0.033	16.814	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	149	LEU	0	-0.035	-0.019	12.088	-0.083	-0.083	0.000	0.000	0.000	0.000
146	A	150	PRO	0	0.001	0.017	14.954	0.030	0.030	0.000	0.000	0.000	0.000
147	A	151	HIS	0	-0.072	-0.043	12.246	0.160	0.160	0.000	0.000	0.000	0.000
148	A	152	HIS	0	0.001	0.031	12.574	0.032	0.032	0.000	0.000	0.000	0.000
149	A	153	THR	0	-0.057	-0.028	13.481	0.121	0.121	0.000	0.000	0.000	0.000
150	A	154	SER	0	0.012	-0.024	15.518	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.008	0.001	18.081	0.036	0.036	0.000	0.000	0.000	0.000
152	A	156	LEU	0	-0.048	-0.024	19.762	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	157	LEU	0	0.031	0.014	20.008	0.023	0.023	0.000	0.000	0.000	0.000
154	A	158	PHE	0	0.054	0.025	24.098	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	159	ASP	-1	-0.851	-0.910	27.701	-0.074	-0.074	0.000	0.000	0.000	0.000
156	A	160	THR	0	0.031	0.006	29.777	0.005	0.005	0.000	0.000	0.000	0.000
157	A	161	ILE	0	0.000	0.014	26.744	0.007	0.007	0.000	0.000	0.000	0.000
158	A	162	PHE	0	-0.016	-0.004	30.398	0.006	0.006	0.000	0.000	0.000	0.000
159	A	163	HIS	1	0.808	0.873	31.734	0.038	0.038	0.000	0.000	0.000	0.000
160	A	164	ARG	1	0.858	0.932	32.745	0.028	0.028	0.000	0.000	0.000	0.000
161	A	165	THR	0	-0.026	-0.017	35.109	0.001	0.001	0.000	0.000	0.000	0.000
162	A	166	ILE	0	-0.071	-0.009	37.517	0.002	0.002	0.000	0.000	0.000	0.000
163	A	167	ALA	0	0.058	0.029	40.452	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	168	PRO	0	0.044	-0.010	43.757	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	169	GLU	-1	-0.889	-0.928	45.947	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	170	VAL	0	-0.071	-0.020	43.976	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	171	TYR	0	-0.043	-0.024	42.208	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	172	THR	0	0.001	-0.013	44.452	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	173	TYR	0	-0.050	-0.047	44.704	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	174	ALA	0	-0.018	-0.007	48.901	0.000	0.000	0.000	0.000	0.000	0.000
171	A	175	LEU	0	-0.018	-0.014	48.760	0.000	0.000	0.000	0.000	0.000	0.000
172	A	176	PRO	0	0.000	0.005	52.336	0.001	0.001	0.000	0.000	0.000	0.000
173	A	177	PRO	0	-0.008	-0.018	50.827	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	178	PRO	0	-0.013	0.001	47.196	0.000	0.000	0.000	0.000	0.000	0.000
175	A	179	ASP	-1	-0.913	-0.931	50.172	-0.040	-0.040	0.000	0.000	0.000	0.000
176	A	180	THR	0	-0.029	-0.033	47.084	0.000	0.000	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.960	-0.980	44.216	-0.038	-0.038	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.016	-0.010	42.886	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	183	THR	0	-0.015	-0.009	36.628	0.002	0.002	0.000	0.000	0.000	0.000
180	A	184	MET	0	-0.048	0.004	35.587	0.001	0.001	0.000	0.000	0.000	0.000
181	A	185	PRO	0	0.029	0.020	40.125	0.000	0.000	0.000	0.000	0.000	0.000
182	A	186	LEU	0	0.047	0.029	42.086	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	187	ARG	1	0.872	0.944	39.747	0.032	0.032	0.000	0.000	0.000	0.000
184	A	188	LYS	1	0.884	0.955	41.255	0.023	0.023	0.000	0.000	0.000	0.000
185	A	189	TYR	0	-0.072	-0.053	36.631	0.001	0.001	0.000	0.000	0.000	0.000
186	A	190	GLY	0	0.033	0.013	37.362	0.003	0.003	0.000	0.000	0.000	0.000
187	A	191	PHE	0	0.019	-0.025	33.211	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	192	HIS	0	0.040	0.038	30.984	0.009	0.009	0.000	0.000	0.000	0.000
189	A	193	GLY	0	0.024	0.013	30.774	0.005	0.005	0.000	0.000	0.000	0.000
190	A	194	LEU	0	0.029	0.008	24.090	0.008	0.008	0.000	0.000	0.000	0.000
191	A	195	SER	0	-0.014	-0.012	26.999	0.006	0.006	0.000	0.000	0.000	0.000
192	A	196	TYR	0	-0.018	-0.040	28.878	0.008	0.008	0.000	0.000	0.000	0.000
193	A	197	ALA	0	0.001	0.006	27.317	0.007	0.007	0.000	0.000	0.000	0.000
194	A	198	SER	0	0.009	0.014	25.108	0.010	0.010	0.000	0.000	0.000	0.000
195	A	199	ILE	0	0.031	0.003	26.994	0.009	0.009	0.000	0.000	0.000	0.000
196	A	200	VAL	0	-0.022	-0.006	30.331	0.006	0.006	0.000	0.000	0.000	0.000
197	A	201	GLN	0	-0.074	-0.056	25.169	0.003	0.003	0.000	0.000	0.000	0.000
198	A	202	SER	0	0.019	0.012	27.454	0.009	0.009	0.000	0.000	0.000	0.000
199	A	203	LEU	0	-0.002	-0.005	28.722	0.005	0.005	0.000	0.000	0.000	0.000
200	A	204	ALA	0	-0.021	-0.019	30.482	0.003	0.003	0.000	0.000	0.000	0.000
201	A	205	GLU	-1	-0.871	-0.914	25.117	0.068	0.068	0.000	0.000	0.000	0.000
202	A	206	HIS	0	-0.030	-0.008	29.755	0.006	0.006	0.000	0.000	0.000	0.000
203	A	207	LEU	0	-0.110	-0.062	32.083	0.001	0.001	0.000	0.000	0.000	0.000
204	A	208	LYS	1	0.893	0.958	32.285	-0.055	-0.055	0.000	0.000	0.000	0.000
205	A	209	LYS	1	0.847	0.912	33.291	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	210	PRO	0	0.054	0.033	31.765	0.000	0.000	0.000	0.000	0.000	0.000
207	A	211	SER	0	0.058	0.009	29.701	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	212	ASP	-1	-0.951	-0.969	32.423	0.038	0.038	0.000	0.000	0.000	0.000
209	A	213	GLN	0	0.004	-0.012	34.938	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	214	ILE	0	-0.045	-0.010	33.828	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	215	ASN	0	-0.030	-0.014	37.028	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	216	VAL	0	0.018	0.009	36.435	0.001	0.001	0.000	0.000	0.000	0.000
213	A	217	VAL	0	0.031	0.023	39.863	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	218	VAL	0	0.013	0.015	34.812	0.000	0.000	0.000	0.000	0.000	0.000
215	A	219	ALA	0	0.016	0.014	38.230	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	220	HIS	0	0.012	0.006	31.028	0.001	0.001	0.000	0.000	0.000	0.000
217	A	221	LEU	0	0.012	-0.006	35.763	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	222	GLY	0	0.048	0.005	34.647	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	223	SER	0	-0.017	-0.002	33.611	0.003	0.003	0.000	0.000	0.000	0.000
220	A	224	GLY	0	0.005	0.007	34.961	0.000	0.000	0.000	0.000	0.000	0.000
221	A	225	SER	0	0.004	-0.001	35.596	0.001	0.001	0.000	0.000	0.000	0.000
222	A	226	SER	0	-0.035	-0.021	36.035	0.001	0.001	0.000	0.000	0.000	0.000
223	A	227	SER	0	0.035	0.015	38.455	0.002	0.002	0.000	0.000	0.000	0.000
224	A	228	CYS	0	-0.033	0.021	37.099	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	229	CYS	0	-0.016	0.025	39.110	0.003	0.003	0.000	0.000	0.000	0.000
226	A	230	ILE	0	-0.017	-0.014	34.704	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	231	LYS	1	1.001	1.002	38.697	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	232	ASN	0	-0.018	-0.007	38.493	0.000	0.000	0.000	0.000	0.000	0.000
229	A	233	GLY	0	0.038	0.020	34.548	0.002	0.002	0.000	0.000	0.000	0.000
230	A	234	LYS	1	0.880	0.943	31.967	-0.017	-0.017	0.000	0.000	0.000	0.000
231	A	235	SER	0	0.014	0.017	35.541	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	236	ILE	0	0.036	-0.001	37.277	0.000	0.000	0.000	0.000	0.000	0.000
233	A	237	ASP	-1	-0.808	-0.922	40.614	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	238	THR	0	-0.094	-0.051	37.952	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	239	SER	0	0.058	0.033	40.619	0.000	0.000	0.000	0.000	0.000	0.000
236	A	240	MET	0	-0.104	-0.009	36.365	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	241	GLY	0	0.090	0.033	40.480	0.003	0.003	0.000	0.000	0.000	0.000
238	A	242	LEU	0	0.011	0.025	39.970	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	243	THR	0	0.038	0.005	38.197	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	244	PRO	0	-0.001	-0.037	35.039	0.004	0.004	0.000	0.000	0.000	0.000
241	A	245	LEU	0	-0.035	-0.006	37.940	0.001	0.001	0.000	0.000	0.000	0.000
242	A	246	GLU	-1	-0.838	-0.878	41.210	-0.033	-0.033	0.000	0.000	0.000	0.000
243	A	247	GLY	0	0.046	0.006	42.007	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	248	LEU	0	-0.067	-0.018	40.840	0.001	0.001	0.000	0.000	0.000	0.000
245	A	249	LEU	0	0.025	0.032	42.502	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	250	GLY	0	0.017	-0.018	40.087	0.000	0.000	0.000	0.000	0.000	0.000
247	A	251	GLY	0	-0.013	-0.009	39.124	0.001	0.001	0.000	0.000	0.000	0.000
248	A	252	THR	0	-0.080	-0.059	39.591	0.000	0.000	0.000	0.000	0.000	0.000
249	A	253	ARG	1	0.892	0.975	35.257	0.064	0.064	0.000	0.000	0.000	0.000
250	A	254	SER	0	0.043	-0.009	42.352	0.001	0.001	0.000	0.000	0.000	0.000
251	A	255	GLY	0	0.014	0.030	44.069	0.002	0.002	0.000	0.000	0.000	0.000
252	A	256	THR	0	-0.014	-0.016	44.967	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	257	ILE	0	-0.034	-0.006	47.708	0.001	0.001	0.000	0.000	0.000	0.000
254	A	258	ASP	-1	-0.810	-0.883	50.924	-0.028	-0.028	0.000	0.000	0.000	0.000
255	A	259	PRO	0	0.016	-0.003	51.259	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	260	THR	0	-0.032	-0.047	52.272	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	261	ALA	0	0.014	0.010	53.186	0.000	0.000	0.000	0.000	0.000	0.000
258	A	262	ILE	0	-0.011	-0.011	49.613	0.000	0.000	0.000	0.000	0.000	0.000
259	A	263	PHE	0	-0.020	-0.018	52.359	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	264	HIS	0	-0.016	0.008	55.438	0.000	0.000	0.000	0.000	0.000	0.000
261	A	265	HIS	0	-0.105	-0.043	51.695	0.000	0.000	0.000	0.000	0.000	0.000
262	A	266	THR	0	-0.032	-0.027	51.432	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	267	GLU	-1	-0.879	-0.920	54.509	-0.038	-0.038	0.000	0.000	0.000	0.000
264	A	268	ASP	-1	-0.927	-0.974	54.106	-0.043	-0.043	0.000	0.000	0.000	0.000
265	A	269	ALA	0	-0.011	-0.011	51.345	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	270	ALA	0	0.004	-0.012	49.692	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	271	SER	0	-0.009	0.000	49.222	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	272	ASP	-1	-0.858	-0.936	45.860	-0.063	-0.063	0.000	0.000	0.000	0.000
269	A	273	ALA	0	-0.068	-0.046	43.824	0.001	0.001	0.000	0.000	0.000	0.000
270	A	274	ASN	0	-0.048	-0.016	44.251	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	275	VAL	0	-0.005	0.005	40.387	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	276	GLY	0	-0.054	-0.036	37.915	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	277	ASP	-1	-0.848	-0.912	33.958	-0.119	-0.119	0.000	0.000	0.000	0.000
274	A	278	PHE	0	-0.060	-0.033	34.549	0.003	0.003	0.000	0.000	0.000	0.000
275	A	279	THR	0	0.057	0.031	38.148	0.000	0.000	0.000	0.000	0.000	0.000
276	A	280	VAL	0	-0.010	-0.010	40.289	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	281	SER	0	0.031	0.030	42.354	0.002	0.002	0.000	0.000	0.000	0.000
278	A	282	LYS	1	0.972	0.978	44.921	0.048	0.048	0.000	0.000	0.000	0.000
279	A	283	ALA	0	0.029	0.015	46.732	0.000	0.000	0.000	0.000	0.000	0.000
280	A	284	GLU	-1	-0.873	-0.931	41.702	-0.063	-0.063	0.000	0.000	0.000	0.000
281	A	285	ILE	0	0.015	0.009	40.927	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	286	ILE	0	0.010	0.001	43.306	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	287	LEU	0	0.022	0.021	44.967	0.000	0.000	0.000	0.000	0.000	0.000
284	A	288	ASN	0	-0.029	-0.025	39.486	0.000	0.000	0.000	0.000	0.000	0.000
285	A	289	LYS	1	0.912	0.969	35.562	0.083	0.083	0.000	0.000	0.000	0.000
286	A	290	ASN	0	-0.040	-0.025	41.451	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	291	SER	0	0.044	0.014	44.199	0.004	0.004	0.000	0.000	0.000	0.000
288	A	292	GLY	0	0.001	0.003	43.921	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	293	PHE	0	-0.017	-0.022	40.594	0.001	0.001	0.000	0.000	0.000	0.000
290	A	294	LYS	1	0.938	0.987	42.359	0.059	0.059	0.000	0.000	0.000	0.000
291	A	295	ALA	0	-0.041	-0.017	44.906	0.001	0.001	0.000	0.000	0.000	0.000
292	A	296	LEU	0	-0.013	0.003	47.880	0.002	0.002	0.000	0.000	0.000	0.000
293	A	297	ALA	0	0.039	0.004	46.710	0.002	0.002	0.000	0.000	0.000	0.000
294	A	298	GLY	0	-0.053	-0.004	47.545	0.001	0.001	0.000	0.000	0.000	0.000
295	A	299	THR	0	0.008	0.009	42.700	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	300	THR	0	-0.025	-0.021	38.367	0.002	0.002	0.000	0.000	0.000	0.000
297	A	301	ASN	0	-0.005	-0.006	38.625	0.001	0.001	0.000	0.000	0.000	0.000
298	A	302	PHE	0	0.085	0.022	39.775	0.002	0.002	0.000	0.000	0.000	0.000
299	A	303	GLY	0	0.041	0.026	40.037	0.003	0.003	0.000	0.000	0.000	0.000
300	A	304	HIS	0	-0.013	-0.009	41.180	0.001	0.001	0.000	0.000	0.000	0.000
301	A	305	ILE	0	0.018	0.006	43.460	0.002	0.002	0.000	0.000	0.000	0.000
302	A	306	ILE	0	0.010	-0.008	42.373	0.002	0.002	0.000	0.000	0.000	0.000
303	A	307	GLN	0	-0.036	-0.012	42.383	0.003	0.003	0.000	0.000	0.000	0.000
304	A	308	ASN	0	0.014	0.005	46.779	0.002	0.002	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.002	0.001	48.577	0.001	0.001	0.000	0.000	0.000	0.000
306	A	310	ASP	-1	-0.881	-0.943	50.844	-0.020	-0.020	0.000	0.000	0.000	0.000
307	A	311	PRO	0	-0.018	-0.019	52.600	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	312	SER	0	-0.044	-0.009	53.702	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	313	LYS	1	0.890	0.940	47.998	0.027	0.027	0.000	0.000	0.000	0.000
310	A	314	CYS	0	-0.076	-0.010	50.539	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	315	SER	0	0.066	0.046	52.735	0.001	0.001	0.000	0.000	0.000	0.000
312	A	316	GLU	-1	-0.877	-0.949	55.354	-0.022	-0.022	0.000	0.000	0.000	0.000
313	A	317	GLU	-1	-0.896	-0.960	56.168	-0.028	-0.028	0.000	0.000	0.000	0.000
314	A	318	ASP	-1	-0.916	-0.978	51.012	-0.037	-0.037	0.000	0.000	0.000	0.000
315	A	319	HIS	0	-0.033	-0.025	51.924	0.001	0.001	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.897	-0.949	53.728	-0.023	-0.023	0.000	0.000	0.000	0.000
317	A	321	LYS	1	0.881	0.954	50.542	0.038	0.038	0.000	0.000	0.000	0.000
318	A	322	ALA	0	-0.033	0.010	49.438	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	323	LYS	1	0.939	0.969	50.280	0.022	0.022	0.000	0.000	0.000	0.000
320	A	324	LEU	0	-0.007	0.015	52.562	0.001	0.001	0.000	0.000	0.000	0.000
321	A	325	THR	0	-0.016	-0.035	46.713	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	326	TYR	0	-0.076	-0.098	46.010	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	327	ALA	0	0.016	0.005	48.655	0.001	0.001	0.000	0.000	0.000	0.000
324	A	328	VAL	0	-0.016	-0.006	48.994	0.001	0.001	0.000	0.000	0.000	0.000
325	A	329	PHE	0	-0.027	-0.018	40.906	0.000	0.000	0.000	0.000	0.000	0.000
326	A	330	LEU	0	0.029	0.010	46.620	0.001	0.001	0.000	0.000	0.000	0.000
327	A	331	ASP	-1	-0.885	-0.930	48.109	-0.019	-0.019	0.000	0.000	0.000	0.000
328	A	332	ARG	1	0.886	0.933	47.018	0.027	0.027	0.000	0.000	0.000	0.000
329	A	333	LEU	0	0.008	-0.005	42.657	0.000	0.000	0.000	0.000	0.000	0.000
330	A	334	LEU	0	-0.006	-0.018	45.886	0.002	0.002	0.000	0.000	0.000	0.000
331	A	335	ASN	0	-0.001	0.014	48.638	0.003	0.003	0.000	0.000	0.000	0.000
332	A	336	PHE	0	-0.001	-0.008	44.396	0.001	0.001	0.000	0.000	0.000	0.000
333	A	337	VAL	0	0.025	0.019	43.899	0.002	0.002	0.000	0.000	0.000	0.000
334	A	338	ALA	0	0.011	0.010	46.067	0.002	0.002	0.000	0.000	0.000	0.000
335	A	339	GLN	0	-0.023	-0.012	47.431	0.002	0.002	0.000	0.000	0.000	0.000
336	A	340	TYR	0	-0.013	-0.024	42.322	0.001	0.001	0.000	0.000	0.000	0.000
337	A	341	LEU	0	0.054	0.015	45.403	0.002	0.002	0.000	0.000	0.000	0.000
338	A	342	PHE	0	-0.021	0.007	47.286	0.002	0.002	0.000	0.000	0.000	0.000
339	A	343	LYS	1	0.910	0.943	45.438	0.011	0.011	0.000	0.000	0.000	0.000
340	A	344	LEU	0	-0.022	-0.009	42.302	0.002	0.002	0.000	0.000	0.000	0.000
341	A	345	LEU	0	-0.005	-0.012	46.516	0.002	0.002	0.000	0.000	0.000	0.000
342	A	346	SER	0	-0.103	-0.023	49.713	0.001	0.001	0.000	0.000	0.000	0.000
343	A	347	GLU	-1	-0.954	-0.980	47.685	0.006	0.006	0.000	0.000	0.000	0.000
344	A	348	VAL	0	-0.077	-0.043	45.304	0.002	0.002	0.000	0.000	0.000	0.000
345	A	349	PRO	0	0.031	0.027	48.594	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	350	ILE	0	0.026	0.001	47.877	0.000	0.000	0.000	0.000	0.000	0.000
347	A	351	GLU	-1	-0.878	-0.953	46.941	0.012	0.012	0.000	0.000	0.000	0.000
348	A	352	SER	0	-0.082	-0.040	45.186	0.003	0.003	0.000	0.000	0.000	0.000
349	A	353	ILE	0	-0.057	-0.016	42.976	0.000	0.000	0.000	0.000	0.000	0.000
350	A	354	ASP	-1	-0.826	-0.895	38.639	0.021	0.021	0.000	0.000	0.000	0.000
351	A	355	GLY	0	0.028	0.016	40.542	0.000	0.000	0.000	0.000	0.000	0.000
352	A	356	LEU	0	-0.040	-0.011	41.471	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	357	VAL	0	0.009	-0.005	34.854	0.001	0.001	0.000	0.000	0.000	0.000
354	A	358	PHE	0	-0.007	-0.006	37.643	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	359	SER	0	0.071	0.034	32.313	0.000	0.000	0.000	0.000	0.000	0.000
356	A	360	GLY	0	0.091	0.057	31.991	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	361	GLY	0	0.000	-0.013	32.703	0.002	0.002	0.000	0.000	0.000	0.000
358	A	362	ILE	0	-0.042	-0.040	33.392	0.002	0.002	0.000	0.000	0.000	0.000
359	A	363	GLY	0	0.015	0.019	36.250	0.003	0.003	0.000	0.000	0.000	0.000
360	A	364	GLU	-1	-0.894	-0.951	30.461	-0.039	-0.039	0.000	0.000	0.000	0.000
361	A	365	LYS	1	0.915	0.960	32.272	0.054	0.054	0.000	0.000	0.000	0.000
362	A	366	GLY	0	0.005	0.014	37.175	0.001	0.001	0.000	0.000	0.000	0.000
363	A	367	ALA	0	0.026	0.014	40.556	0.002	0.002	0.000	0.000	0.000	0.000
364	A	368	GLU	-1	-0.886	-0.942	42.355	-0.016	-0.016	0.000	0.000	0.000	0.000
365	A	369	LEU	0	0.015	0.016	41.882	0.001	0.001	0.000	0.000	0.000	0.000
366	A	370	ARG	1	0.767	0.866	38.014	0.019	0.019	0.000	0.000	0.000	0.000
367	A	371	ARG	1	0.902	0.925	43.825	0.013	0.013	0.000	0.000	0.000	0.000
368	A	372	ASP	-1	-0.820	-0.862	46.985	-0.015	-0.015	0.000	0.000	0.000	0.000
369	A	373	VAL	0	-0.037	-0.027	44.874	0.001	0.001	0.000	0.000	0.000	0.000
370	A	374	LEU	0	0.013	-0.005	44.109	0.002	0.002	0.000	0.000	0.000	0.000
371	A	375	LYS	1	0.886	0.956	48.161	0.007	0.007	0.000	0.000	0.000	0.000
372	A	376	LYS	1	0.914	0.966	50.894	0.014	0.014	0.000	0.000	0.000	0.000
373	A	377	LEU	0	-0.010	0.002	47.461	0.000	0.000	0.000	0.000	0.000	0.000
374	A	378	ALA	0	0.048	0.029	51.592	0.002	0.002	0.000	0.000	0.000	0.000
375	A	379	TRP	0	-0.043	-0.023	53.941	0.002	0.002	0.000	0.000	0.000	0.000
376	A	380	LEU	0	-0.018	-0.006	50.283	0.001	0.001	0.000	0.000	0.000	0.000
377	A	381	GLY	0	-0.045	-0.034	52.556	0.002	0.002	0.000	0.000	0.000	0.000
378	A	382	ALA	0	-0.001	0.017	48.282	0.001	0.001	0.000	0.000	0.000	0.000
379	A	383	GLU	-1	-0.912	-0.966	49.140	0.005	0.005	0.000	0.000	0.000	0.000
380	A	384	VAL	0	-0.038	-0.019	45.820	0.001	0.001	0.000	0.000	0.000	0.000
381	A	385	ASP	-1	-0.891	-0.948	44.809	0.005	0.005	0.000	0.000	0.000	0.000
382	A	386	GLU	-1	-0.820	-0.910	45.329	-0.009	-0.009	0.000	0.000	0.000	0.000
383	A	387	GLU	-1	-0.850	-0.919	44.969	0.000	0.000	0.000	0.000	0.000	0.000
384	A	388	ALA	0	0.000	0.023	41.473	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	389	ASN	0	-0.035	-0.036	40.758	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	390	ASN	0	-0.010	-0.014	41.468	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	391	SER	0	-0.054	-0.006	40.576	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	392	ASN	0	-0.029	-0.032	35.756	0.001	0.001	0.000	0.000	0.000	0.000
389	A	393	SER	0	-0.021	-0.015	35.451	0.001	0.001	0.000	0.000	0.000	0.000
390	A	394	GLY	0	0.026	0.008	32.404	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	395	GLY	0	0.015	0.009	30.711	0.004	0.004	0.000	0.000	0.000	0.000
392	A	396	ALA	0	0.059	0.034	27.450	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	397	VAL	0	-0.035	-0.013	29.569	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	398	LYS	1	0.886	0.981	32.620	0.010	0.010	0.000	0.000	0.000	0.000
395	A	399	CYS	0	-0.032	-0.003	35.887	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	400	ILE	0	-0.003	-0.006	39.434	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	401	THR	0	-0.013	-0.016	41.998	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	402	LYS	1	0.967	0.970	44.799	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	403	GLU	-1	-0.937	-0.971	46.281	0.016	0.016	0.000	0.000	0.000	0.000
400	A	404	GLY	0	-0.025	-0.010	47.310	0.001	0.001	0.000	0.000	0.000	0.000
401	A	405	SER	0	-0.032	-0.003	47.205	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	406	LYS	1	0.944	0.967	48.244	-0.005	-0.005	0.000	0.000	0.000	0.000
403	A	407	LEU	0	0.004	0.017	45.324	0.000	0.000	0.000	0.000	0.000	0.000
404	A	408	LYS	1	0.969	1.007	39.951	-0.019	-0.019	0.000	0.000	0.000	0.000
405	A	409	GLY	0	0.025	0.018	41.964	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	410	TRP	0	-0.023	-0.037	36.619	0.003	0.003	0.000	0.000	0.000	0.000
407	A	411	VAL	0	-0.016	-0.003	34.211	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	412	VAL	0	-0.029	-0.026	30.531	0.004	0.004	0.000	0.000	0.000	0.000
409	A	413	GLU	-1	-0.917	-0.952	27.804	-0.025	-0.025	0.000	0.000	0.000	0.000
410	A	414	THR	0	-0.072	-0.037	27.523	0.004	0.004	0.000	0.000	0.000	0.000
411	A	415	ASP	-1	-0.792	-0.906	20.904	-0.072	-0.072	0.000	0.000	0.000	0.000
412	A	416	GLU	-1	-0.872	-0.937	22.941	-0.084	-0.084	0.000	0.000	0.000	0.000
413	A	417	GLU	-1	-0.855	-0.949	18.245	-0.130	-0.130	0.000	0.000	0.000	0.000
414	A	418	GLY	0	0.038	0.024	18.144	-0.013	-0.013	0.000	0.000	0.000	0.000
415	A	419	TRP	0	-0.032	-0.026	18.986	0.022	0.022	0.000	0.000	0.000	0.000
416	A	420	MET	0	-0.057	-0.029	19.176	0.008	0.008	0.000	0.000	0.000	0.000
417	A	421	ALA	0	0.046	0.031	14.782	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	422	ARG	1	0.936	0.974	16.247	-0.021	-0.021	0.000	0.000	0.000	0.000
419	A	423	MET	0	-0.033	-0.020	18.559	0.015	0.015	0.000	0.000	0.000	0.000
420	A	424	ALA	0	0.038	0.016	15.582	0.007	0.007	0.000	0.000	0.000	0.000
421	A	425	LYS	1	0.925	0.982	14.370	-0.227	-0.227	0.000	0.000	0.000	0.000
422	A	426	GLU	-1	-0.974	-0.984	15.998	0.079	0.079	0.000	0.000	0.000	0.000
423	A	427	GLU	-1	-0.881	-0.932	18.495	-0.038	-0.038	0.000	0.000	0.000	0.000
424	A	428	PHE	0	-0.091	-0.068	14.676	-0.024	-0.024	0.000	0.000	0.000	0.000
425	A	429	GLY	0	0.087	0.060	15.678	0.035	0.035	0.000	0.000	0.000	0.000
426	A	430	PHE	0	-0.046	-0.030	10.591	0.049	0.049	0.000	0.000	0.000	0.000
427	A	431	LEU	0	-0.048	-0.032	15.690	0.031	0.031	0.000	0.000	0.000	0.000
428	A	432	GLU	-1	-0.937	-0.954	18.845	0.126	0.126	0.000	0.000	0.000	0.000
429	A	433	HIS	0	-0.096	-0.056	18.488	0.038	0.038	0.000	0.000	0.000	0.000
430	A	434	HIS	0	0.006	0.007	22.318	-0.012	-0.012	0.000	0.000	0.000	0.000
431	A	435	HIS	0	0.008	0.011	24.737	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ALA)