FMO DATABASE

FMODB ID: 5J33Z

Calculation Name: 5D68-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D68

Chain ID: A

ChEMBL ID:

UniProt ID: O00522

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	443
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7941212.24398
FMO2-HF: Nuclear repulsion	7761601.806093
FMO2-HF: Total energy	-179610.437886
FMO2-MP2: Total energy	-180131.928795

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:288:ASP)

Summations of interaction energy for fragment #1(A:288:ASP)

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.
-90.947	-85.955	18.944	-10.95	-12.985	0.138

Interaction energy analysis for fragmet #1(A:288:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.872 / q_NPA : -0.954

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	290	PHE	0	0.013	0.002	1.874	-30.763	-26.236	11.442	-7.182	-8.787	0.075
4	A	291	PRO	0	0.008	0.014	3.446	-15.688	-15.007	0.099	0.032	-0.812	0.007
5	A	292	LEU	0	-0.011	-0.011	5.879	-6.989	-6.989	0.000	0.000	0.000	0.000
6	A	293	HIS	0	0.012	-0.001	5.928	-2.487	-2.487	0.000	0.000	0.000	0.000
7	A	294	ARG	1	0.854	0.912	6.310	-42.565	-42.565	0.000	0.000	0.000	0.000
8	A	295	SER	0	0.022	0.007	9.760	-3.481	-3.481	0.000	0.000	0.000	0.000
9	A	296	ALA	0	-0.012	-0.004	11.512	-2.532	-2.532	0.000	0.000	0.000	0.000
10	A	297	CYS	0	-0.064	-0.029	12.152	-1.921	-1.921	0.000	0.000	0.000	0.000
11	A	298	GLU	-1	-0.932	-0.971	12.669	22.927	22.927	0.000	0.000	0.000	0.000
12	A	299	GLY	0	-0.085	-0.038	15.764	-1.252	-1.252	0.000	0.000	0.000	0.000
13	A	300	ASP	-1	-0.838	-0.901	14.929	17.955	17.955	0.000	0.000	0.000	0.000
14	A	301	SER	0	0.026	-0.005	15.706	1.249	1.249	0.000	0.000	0.000	0.000
15	A	302	GLU	-1	-0.925	-0.962	17.079	15.418	15.418	0.000	0.000	0.000	0.000
16	A	303	LEU	0	-0.036	-0.010	11.463	0.676	0.676	0.000	0.000	0.000	0.000
17	A	304	LEU	0	0.031	0.010	12.499	1.343	1.343	0.000	0.000	0.000	0.000
18	A	305	SER	0	-0.007	-0.022	13.354	0.877	0.877	0.000	0.000	0.000	0.000
19	A	306	ARG	1	0.871	0.934	11.995	-23.827	-23.827	0.000	0.000	0.000	0.000
20	A	307	LEU	0	0.055	0.029	8.150	0.179	0.179	0.000	0.000	0.000	0.000
21	A	308	LEU	0	-0.016	-0.005	10.895	1.243	1.243	0.000	0.000	0.000	0.000
22	A	309	SER	0	-0.045	-0.018	13.069	-0.580	-0.580	0.000	0.000	0.000	0.000
23	A	310	GLU	-1	-0.915	-0.940	11.242	25.109	25.109	0.000	0.000	0.000	0.000
24	A	311	ARG	1	0.893	0.943	10.969	-19.021	-19.021	0.000	0.000	0.000	0.000
25	A	312	PHE	0	0.053	0.038	4.000	0.465	0.795	0.000	-0.111	-0.218	0.001
26	A	313	SER	0	-0.019	0.002	7.693	-3.530	-3.530	0.000	0.000	0.000	0.000
27	A	314	VAL	0	0.052	0.004	8.724	2.586	2.586	0.000	0.000	0.000	0.000
28	A	315	ASN	0	-0.023	-0.031	10.862	0.098	0.098	0.000	0.000	0.000	0.000
29	A	316	GLN	0	-0.045	-0.003	1.904	-22.381	-22.927	7.403	-3.689	-3.168	0.055
30	A	317	LEU	0	-0.037	-0.014	7.813	-0.700	-0.700	0.000	0.000	0.000	0.000
31	A	318	ASP	-1	-0.749	-0.849	5.852	37.545	37.545	0.000	0.000	0.000	0.000
32	A	319	SER	0	-0.030	-0.023	6.792	-2.396	-2.396	0.000	0.000	0.000	0.000
33	A	320	ASP	-1	-0.919	-0.946	8.162	22.729	22.729	0.000	0.000	0.000	0.000
34	A	321	HIS	0	-0.091	-0.061	10.304	-2.096	-2.096	0.000	0.000	0.000	0.000
35	A	322	TRP	0	-0.005	-0.002	10.669	-2.518	-2.518	0.000	0.000	0.000	0.000
36	A	323	ALA	0	0.036	0.013	9.733	3.539	3.539	0.000	0.000	0.000	0.000
37	A	324	PRO	0	0.018	0.002	8.985	-2.346	-2.346	0.000	0.000	0.000	0.000
38	A	325	ILE	0	0.015	-0.004	11.551	-1.744	-1.744	0.000	0.000	0.000	0.000
39	A	326	HIS	0	-0.010	-0.006	14.303	-0.480	-0.480	0.000	0.000	0.000	0.000
40	A	327	TYR	0	0.018	-0.024	10.157	-2.848	-2.848	0.000	0.000	0.000	0.000
41	A	328	ALA	0	-0.024	-0.007	14.894	-1.282	-1.282	0.000	0.000	0.000	0.000
42	A	329	CYS	0	-0.042	-0.018	16.881	-1.347	-1.347	0.000	0.000	0.000	0.000
43	A	330	TRP	0	-0.025	0.003	18.201	-1.004	-1.004	0.000	0.000	0.000	0.000
44	A	331	TYR	0	-0.022	-0.016	15.963	-1.249	-1.249	0.000	0.000	0.000	0.000
45	A	332	GLY	0	-0.008	0.007	20.129	-0.316	-0.316	0.000	0.000	0.000	0.000
46	A	333	LYS	1	0.904	0.960	17.807	-16.501	-16.501	0.000	0.000	0.000	0.000
47	A	334	VAL	0	0.044	0.009	20.290	0.575	0.575	0.000	0.000	0.000	0.000
48	A	335	GLU	-1	-0.791	-0.872	21.361	13.461	13.461	0.000	0.000	0.000	0.000
49	A	336	ALA	0	0.007	0.011	16.278	0.373	0.373	0.000	0.000	0.000	0.000
50	A	337	THR	0	-0.032	-0.037	17.472	0.561	0.561	0.000	0.000	0.000	0.000
51	A	338	ARG	1	0.808	0.888	19.328	-12.450	-12.450	0.000	0.000	0.000	0.000
52	A	339	ILE	0	0.020	0.013	17.206	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	340	LEU	0	0.010	0.005	13.068	0.233	0.233	0.000	0.000	0.000	0.000
54	A	341	LEU	0	-0.040	-0.015	17.054	0.115	0.115	0.000	0.000	0.000	0.000
55	A	342	GLU	-1	-0.939	-0.963	20.224	12.853	12.853	0.000	0.000	0.000	0.000
56	A	343	LYS	1	0.795	0.887	16.981	-18.560	-18.560	0.000	0.000	0.000	0.000
57	A	344	GLY	0	-0.003	-0.009	16.290	0.302	0.302	0.000	0.000	0.000	0.000
58	A	345	LYS	1	0.924	0.983	16.813	-14.222	-14.222	0.000	0.000	0.000	0.000
59	A	346	CYS	0	0.013	0.020	16.041	0.388	0.388	0.000	0.000	0.000	0.000
60	A	347	ASN	0	0.016	0.019	17.421	-1.541	-1.541	0.000	0.000	0.000	0.000
61	A	348	PRO	0	0.047	0.029	18.874	0.762	0.762	0.000	0.000	0.000	0.000
62	A	349	ASN	0	-0.038	-0.033	21.368	-0.278	-0.278	0.000	0.000	0.000	0.000
63	A	350	LEU	0	-0.025	-0.007	13.579	-0.271	-0.271	0.000	0.000	0.000	0.000
64	A	351	LEU	0	-0.009	-0.007	18.027	0.069	0.069	0.000	0.000	0.000	0.000
65	A	352	ASN	0	-0.009	0.003	15.685	2.255	2.255	0.000	0.000	0.000	0.000
66	A	353	GLY	0	0.086	0.042	15.103	-0.376	-0.376	0.000	0.000	0.000	0.000
67	A	354	GLN	0	-0.069	-0.029	15.552	-1.363	-1.363	0.000	0.000	0.000	0.000
68	A	355	LEU	0	-0.033	-0.022	18.684	-1.004	-1.004	0.000	0.000	0.000	0.000
69	A	356	SER	0	0.047	0.025	19.659	-0.520	-0.520	0.000	0.000	0.000	0.000
70	A	357	SER	0	0.008	-0.012	19.448	0.830	0.830	0.000	0.000	0.000	0.000
71	A	358	PRO	0	0.068	0.014	18.385	-0.202	-0.202	0.000	0.000	0.000	0.000
72	A	359	LEU	0	0.027	0.014	20.681	-0.336	-0.336	0.000	0.000	0.000	0.000
73	A	360	HIS	0	-0.006	0.009	23.321	0.015	0.015	0.000	0.000	0.000	0.000
74	A	361	PHE	0	-0.001	0.005	17.382	-0.626	-0.626	0.000	0.000	0.000	0.000
75	A	362	ALA	0	0.007	0.014	22.718	-0.246	-0.246	0.000	0.000	0.000	0.000
76	A	363	ALA	0	0.005	-0.007	24.455	-0.396	-0.396	0.000	0.000	0.000	0.000
77	A	364	GLY	0	0.012	0.008	26.397	-0.436	-0.436	0.000	0.000	0.000	0.000
78	A	365	GLY	0	0.005	0.015	25.451	-0.244	-0.244	0.000	0.000	0.000	0.000
79	A	366	GLY	0	0.031	0.011	26.412	-0.232	-0.232	0.000	0.000	0.000	0.000
80	A	367	HIS	0	-0.020	-0.013	23.345	-0.662	-0.662	0.000	0.000	0.000	0.000
81	A	368	ALA	0	0.011	-0.004	27.410	0.204	0.204	0.000	0.000	0.000	0.000
82	A	369	GLU	-1	-0.823	-0.922	27.741	11.534	11.534	0.000	0.000	0.000	0.000
83	A	370	ILE	0	0.028	0.015	21.983	0.052	0.052	0.000	0.000	0.000	0.000
84	A	371	VAL	0	-0.027	-0.012	25.765	0.176	0.176	0.000	0.000	0.000	0.000
85	A	372	GLN	0	-0.020	-0.007	28.089	-0.347	-0.347	0.000	0.000	0.000	0.000
86	A	373	ILE	0	-0.011	-0.006	24.405	-0.176	-0.176	0.000	0.000	0.000	0.000
87	A	374	LEU	0	0.019	0.008	22.081	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	375	LEU	0	-0.007	0.016	26.166	-0.109	-0.109	0.000	0.000	0.000	0.000
89	A	376	ASN	0	-0.030	-0.014	29.352	-0.579	-0.579	0.000	0.000	0.000	0.000
90	A	377	HIS	0	0.040	0.040	23.017	-0.554	-0.554	0.000	0.000	0.000	0.000
91	A	378	PRO	0	0.035	0.013	27.702	-0.091	-0.091	0.000	0.000	0.000	0.000
92	A	379	GLU	-1	-0.825	-0.888	23.729	13.692	13.692	0.000	0.000	0.000	0.000
93	A	380	THR	0	0.004	-0.015	25.864	0.406	0.406	0.000	0.000	0.000	0.000
94	A	381	ASP	-1	-0.849	-0.914	26.290	10.770	10.770	0.000	0.000	0.000	0.000
95	A	382	ARG	1	0.848	0.901	27.952	-8.937	-8.937	0.000	0.000	0.000	0.000
96	A	383	HIS	0	-0.073	-0.019	30.503	-0.335	-0.335	0.000	0.000	0.000	0.000
97	A	384	ILE	0	-0.003	0.016	23.553	-0.073	-0.073	0.000	0.000	0.000	0.000
98	A	385	THR	0	-0.007	-0.015	27.456	-0.332	-0.332	0.000	0.000	0.000	0.000
99	A	386	ASP	-1	-0.837	-0.918	24.515	12.302	12.302	0.000	0.000	0.000	0.000
100	A	387	GLN	0	-0.012	-0.010	22.473	-0.608	-0.608	0.000	0.000	0.000	0.000
101	A	388	GLN	0	-0.052	-0.033	25.446	-0.630	-0.630	0.000	0.000	0.000	0.000
102	A	389	GLY	0	-0.006	0.003	28.702	-0.399	-0.399	0.000	0.000	0.000	0.000
103	A	390	ARG	1	0.780	0.878	28.959	-10.878	-10.878	0.000	0.000	0.000	0.000
104	A	391	SER	0	0.022	-0.014	29.077	0.380	0.380	0.000	0.000	0.000	0.000
105	A	392	PRO	0	0.033	-0.008	27.261	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	393	LEU	0	0.020	0.019	29.123	0.012	0.012	0.000	0.000	0.000	0.000
107	A	394	ASN	0	0.007	0.023	31.942	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	395	ILE	0	0.050	0.036	26.842	-0.137	-0.137	0.000	0.000	0.000	0.000
109	A	396	CYS	0	-0.102	-0.026	30.182	-0.175	-0.175	0.000	0.000	0.000	0.000
110	A	397	GLU	-1	-0.819	-0.922	31.342	8.485	8.485	0.000	0.000	0.000	0.000
111	A	398	GLU	-1	-0.853	-0.872	31.897	9.768	9.768	0.000	0.000	0.000	0.000
112	A	399	ASN	0	-0.008	-0.016	27.687	-0.383	-0.383	0.000	0.000	0.000	0.000
113	A	400	LYS	1	0.810	0.902	31.812	-8.816	-8.816	0.000	0.000	0.000	0.000
114	A	401	GLN	0	0.046	0.034	25.984	-0.097	-0.097	0.000	0.000	0.000	0.000
115	A	402	ASN	0	-0.047	-0.039	27.082	-0.186	-0.186	0.000	0.000	0.000	0.000
116	A	403	ASN	0	-0.010	0.011	30.882	-0.607	-0.607	0.000	0.000	0.000	0.000
117	A	404	TRP	0	0.082	0.028	32.288	0.001	0.001	0.000	0.000	0.000	0.000
118	A	405	GLU	-1	-0.932	-0.962	33.161	8.236	8.236	0.000	0.000	0.000	0.000
119	A	406	GLU	-1	-0.841	-0.915	34.459	8.734	8.734	0.000	0.000	0.000	0.000
120	A	407	ALA	0	-0.019	-0.018	30.981	0.013	0.013	0.000	0.000	0.000	0.000
121	A	408	ALA	0	0.031	0.003	32.849	0.038	0.038	0.000	0.000	0.000	0.000
122	A	409	LYS	1	0.784	0.887	35.342	-8.700	-8.700	0.000	0.000	0.000	0.000
123	A	410	LEU	0	0.002	0.005	32.459	-0.062	-0.062	0.000	0.000	0.000	0.000
124	A	411	LEU	0	-0.018	-0.020	30.238	0.024	0.024	0.000	0.000	0.000	0.000
125	A	412	LYS	1	0.843	0.916	34.339	-8.434	-8.434	0.000	0.000	0.000	0.000
126	A	413	GLU	-1	-0.886	-0.930	37.973	8.192	8.192	0.000	0.000	0.000	0.000
127	A	414	ALA	0	0.016	0.006	34.385	-0.042	-0.042	0.000	0.000	0.000	0.000
128	A	415	ILE	0	-0.050	-0.034	36.214	0.094	0.094	0.000	0.000	0.000	0.000
129	A	416	ASN	0	-0.010	-0.002	38.388	-0.215	-0.215	0.000	0.000	0.000	0.000
130	A	417	LYS	1	0.857	0.945	32.969	-9.879	-9.879	0.000	0.000	0.000	0.000
131	A	418	PRO	0	0.024	0.027	38.495	0.037	0.037	0.000	0.000	0.000	0.000
132	A	419	TYR	0	-0.055	-0.037	34.516	0.094	0.094	0.000	0.000	0.000	0.000
133	A	420	GLU	-1	-0.840	-0.914	31.981	9.364	9.364	0.000	0.000	0.000	0.000
134	A	421	LYS	1	0.820	0.906	34.731	-8.149	-8.149	0.000	0.000	0.000	0.000
135	A	422	VAL	0	0.032	0.032	32.486	0.175	0.175	0.000	0.000	0.000	0.000
136	A	423	ARG	1	0.894	0.952	34.934	-8.580	-8.580	0.000	0.000	0.000	0.000
137	A	424	ILE	0	-0.004	-0.003	35.632	0.213	0.213	0.000	0.000	0.000	0.000
138	A	425	TYR	0	0.008	-0.010	36.684	-0.349	-0.349	0.000	0.000	0.000	0.000
139	A	426	ARG	1	0.865	0.930	40.364	-6.792	-6.792	0.000	0.000	0.000	0.000
140	A	427	MET	0	0.002	-0.004	41.256	0.121	0.121	0.000	0.000	0.000	0.000
141	A	428	ASP	-1	-0.800	-0.859	44.387	6.834	6.834	0.000	0.000	0.000	0.000
142	A	429	GLY	0	-0.028	-0.008	43.781	-0.093	-0.093	0.000	0.000	0.000	0.000
143	A	430	SER	0	-0.089	-0.054	44.073	0.099	0.099	0.000	0.000	0.000	0.000
144	A	431	TYR	0	0.019	-0.018	40.676	0.211	0.211	0.000	0.000	0.000	0.000
145	A	432	ARG	1	0.947	0.976	41.560	-7.164	-7.164	0.000	0.000	0.000	0.000
146	A	433	SER	0	0.003	-0.003	39.527	0.229	0.229	0.000	0.000	0.000	0.000
147	A	434	VAL	0	-0.022	0.005	37.055	-0.210	-0.210	0.000	0.000	0.000	0.000
148	A	435	GLU	-1	-0.894	-0.957	36.999	8.112	8.112	0.000	0.000	0.000	0.000
149	A	436	LEU	0	-0.016	-0.009	31.098	0.006	0.006	0.000	0.000	0.000	0.000
150	A	437	LYS	1	0.915	0.955	33.504	-8.997	-8.997	0.000	0.000	0.000	0.000
151	A	438	HIS	0	0.023	0.000	29.331	-0.362	-0.362	0.000	0.000	0.000	0.000
152	A	439	GLY	0	0.121	0.077	28.495	0.452	0.452	0.000	0.000	0.000	0.000
153	A	440	ASN	0	-0.054	-0.050	22.568	-0.451	-0.451	0.000	0.000	0.000	0.000
154	A	441	ASN	0	-0.006	-0.014	24.261	0.712	0.712	0.000	0.000	0.000	0.000
155	A	442	THR	0	-0.060	-0.032	26.790	-0.314	-0.314	0.000	0.000	0.000	0.000
156	A	443	THR	0	0.006	-0.015	29.426	0.071	0.071	0.000	0.000	0.000	0.000
157	A	444	VAL	0	0.007	-0.003	31.195	-0.254	-0.254	0.000	0.000	0.000	0.000
158	A	445	GLN	0	-0.065	-0.040	33.600	-0.181	-0.181	0.000	0.000	0.000	0.000
159	A	446	GLN	0	0.073	0.048	32.506	0.019	0.019	0.000	0.000	0.000	0.000
160	A	447	ILE	0	0.005	0.002	32.489	-0.183	-0.183	0.000	0.000	0.000	0.000
161	A	448	MET	0	-0.067	-0.038	36.505	-0.188	-0.188	0.000	0.000	0.000	0.000
162	A	449	GLU	-1	-0.853	-0.915	39.040	8.119	8.119	0.000	0.000	0.000	0.000
163	A	450	GLY	0	0.004	0.012	39.605	-0.166	-0.166	0.000	0.000	0.000	0.000
164	A	451	MET	0	-0.064	-0.024	40.293	-0.149	-0.149	0.000	0.000	0.000	0.000
165	A	452	ARG	1	0.865	0.943	42.687	-7.392	-7.392	0.000	0.000	0.000	0.000
166	A	453	LEU	0	-0.019	-0.020	43.693	-0.163	-0.163	0.000	0.000	0.000	0.000
167	A	454	SER	0	0.059	0.034	46.993	0.084	0.084	0.000	0.000	0.000	0.000
168	A	455	GLN	0	0.063	0.010	47.474	0.065	0.065	0.000	0.000	0.000	0.000
169	A	456	GLU	-1	-0.920	-0.965	48.294	6.041	6.041	0.000	0.000	0.000	0.000
170	A	457	THR	0	-0.058	-0.049	48.108	0.095	0.095	0.000	0.000	0.000	0.000
171	A	458	GLN	0	-0.004	-0.004	42.954	0.194	0.194	0.000	0.000	0.000	0.000
172	A	459	GLN	0	-0.038	-0.011	44.168	0.209	0.209	0.000	0.000	0.000	0.000
173	A	460	TYR	0	0.000	0.001	45.232	0.044	0.044	0.000	0.000	0.000	0.000
174	A	461	PHE	0	-0.039	-0.019	42.496	0.070	0.070	0.000	0.000	0.000	0.000
175	A	462	THR	0	0.011	0.002	36.806	0.107	0.107	0.000	0.000	0.000	0.000
176	A	463	ILE	0	0.020	0.005	33.780	-0.068	-0.068	0.000	0.000	0.000	0.000
177	A	464	TRP	0	-0.047	-0.029	34.361	0.266	0.266	0.000	0.000	0.000	0.000
178	A	465	ILE	0	0.002	0.020	27.901	-0.092	-0.092	0.000	0.000	0.000	0.000
179	A	466	CYS	0	-0.102	-0.052	32.149	-0.122	-0.122	0.000	0.000	0.000	0.000
180	A	467	SER	0	0.026	-0.002	30.926	0.063	0.063	0.000	0.000	0.000	0.000
181	A	468	GLU	-1	-0.950	-0.964	32.968	8.499	8.499	0.000	0.000	0.000	0.000
182	A	469	ASN	0	-0.138	-0.091	33.682	-0.495	-0.495	0.000	0.000	0.000	0.000
183	A	470	LEU	0	0.012	0.018	28.505	0.094	0.094	0.000	0.000	0.000	0.000
184	A	471	SER	0	-0.036	-0.024	32.716	-0.112	-0.112	0.000	0.000	0.000	0.000
185	A	472	LEU	0	0.027	0.012	28.310	-0.057	-0.057	0.000	0.000	0.000	0.000
186	A	473	GLN	0	0.010	0.016	32.521	-0.176	-0.176	0.000	0.000	0.000	0.000
187	A	474	LEU	0	-0.026	-0.002	29.084	0.223	0.223	0.000	0.000	0.000	0.000
188	A	475	LYS	1	0.924	0.955	29.242	-10.954	-10.954	0.000	0.000	0.000	0.000
189	A	476	PRO	0	0.063	0.009	32.077	0.224	0.224	0.000	0.000	0.000	0.000
190	A	477	TYR	0	0.062	0.020	27.075	-0.104	-0.104	0.000	0.000	0.000	0.000
191	A	478	HIS	0	-0.018	0.001	27.443	0.225	0.225	0.000	0.000	0.000	0.000
192	A	479	LYS	1	0.949	0.971	23.885	-13.235	-13.235	0.000	0.000	0.000	0.000
193	A	480	PRO	0	0.005	0.005	26.407	0.430	0.430	0.000	0.000	0.000	0.000
194	A	481	LEU	0	0.027	0.000	26.915	0.107	0.107	0.000	0.000	0.000	0.000
195	A	482	GLN	0	-0.018	-0.006	21.170	0.928	0.928	0.000	0.000	0.000	0.000
196	A	483	HIS	0	0.021	0.016	22.704	0.551	0.551	0.000	0.000	0.000	0.000
197	A	484	VAL	0	-0.034	-0.033	24.840	0.030	0.030	0.000	0.000	0.000	0.000
198	A	485	ARG	1	0.764	0.864	18.971	-15.719	-15.719	0.000	0.000	0.000	0.000
199	A	486	ASP	-1	-0.875	-0.930	18.898	16.939	16.939	0.000	0.000	0.000	0.000
200	A	487	TRP	0	-0.012	-0.019	21.029	-0.090	-0.090	0.000	0.000	0.000	0.000
201	A	488	PRO	0	0.003	-0.010	20.645	-0.446	-0.446	0.000	0.000	0.000	0.000
202	A	489	GLU	-1	-0.849	-0.933	17.042	17.103	17.103	0.000	0.000	0.000	0.000
203	A	490	ILE	0	-0.015	0.002	20.152	-0.303	-0.303	0.000	0.000	0.000	0.000
204	A	491	LEU	0	-0.017	-0.012	23.236	-0.425	-0.425	0.000	0.000	0.000	0.000
205	A	492	ALA	0	0.011	0.030	20.653	-0.410	-0.410	0.000	0.000	0.000	0.000
206	A	493	GLU	-1	-0.950	-0.961	21.306	14.079	14.079	0.000	0.000	0.000	0.000
207	A	494	LEU	0	-0.005	-0.005	22.801	-0.634	-0.634	0.000	0.000	0.000	0.000
208	A	495	THR	0	-0.094	-0.063	26.321	-0.694	-0.694	0.000	0.000	0.000	0.000
209	A	496	ASN	0	-0.016	-0.017	26.446	0.787	0.787	0.000	0.000	0.000	0.000
210	A	497	LEU	0	0.006	0.014	28.095	-0.242	-0.242	0.000	0.000	0.000	0.000
211	A	498	ASP	-1	-0.772	-0.873	26.956	11.951	11.951	0.000	0.000	0.000	0.000
212	A	499	PRO	0	0.040	0.005	23.262	-0.355	-0.355	0.000	0.000	0.000	0.000
213	A	500	GLN	0	-0.069	-0.035	25.463	0.173	0.173	0.000	0.000	0.000	0.000
214	A	501	ARG	1	0.822	0.902	27.787	-10.481	-10.481	0.000	0.000	0.000	0.000
215	A	502	GLU	-1	-0.746	-0.827	28.985	9.549	9.549	0.000	0.000	0.000	0.000
216	A	503	THR	0	-0.022	-0.021	29.117	0.310	0.310	0.000	0.000	0.000	0.000
217	A	504	PRO	0	-0.027	0.009	27.495	-0.410	-0.410	0.000	0.000	0.000	0.000
218	A	505	GLN	0	0.021	0.005	30.807	-0.094	-0.094	0.000	0.000	0.000	0.000
219	A	506	LEU	0	0.013	0.005	30.678	0.036	0.036	0.000	0.000	0.000	0.000
220	A	507	PHE	0	0.004	-0.014	34.430	-0.301	-0.301	0.000	0.000	0.000	0.000
221	A	508	LEU	0	-0.008	0.003	37.606	0.138	0.138	0.000	0.000	0.000	0.000
222	A	509	ARG	1	0.887	0.936	37.896	-8.504	-8.504	0.000	0.000	0.000	0.000
223	A	510	ARG	1	0.841	0.903	41.377	-6.955	-6.955	0.000	0.000	0.000	0.000
224	A	511	ASP	-1	-0.753	-0.836	40.188	8.288	8.288	0.000	0.000	0.000	0.000
225	A	512	VAL	0	-0.001	-0.016	38.207	-0.193	-0.193	0.000	0.000	0.000	0.000
226	A	513	ARG	1	0.793	0.856	38.311	-8.212	-8.212	0.000	0.000	0.000	0.000
227	A	514	LEU	0	-0.018	0.019	42.353	-0.146	-0.146	0.000	0.000	0.000	0.000
228	A	515	PRO	0	0.053	0.024	45.612	-0.057	-0.057	0.000	0.000	0.000	0.000
229	A	516	LEU	0	0.025	0.010	48.525	-0.062	-0.062	0.000	0.000	0.000	0.000
230	A	517	GLU	-1	-0.831	-0.924	51.229	5.974	5.974	0.000	0.000	0.000	0.000
231	A	518	VAL	0	0.028	0.015	49.857	-0.104	-0.104	0.000	0.000	0.000	0.000
232	A	519	GLU	-1	-0.717	-0.816	49.464	6.474	6.474	0.000	0.000	0.000	0.000
233	A	520	LYS	1	0.843	0.914	52.195	-5.882	-5.882	0.000	0.000	0.000	0.000
234	A	521	GLN	0	-0.039	-0.020	55.255	-0.197	-0.197	0.000	0.000	0.000	0.000
235	A	522	ILE	0	-0.063	0.002	51.419	-0.041	-0.041	0.000	0.000	0.000	0.000
236	A	523	GLU	-1	-0.896	-0.964	55.226	5.304	5.304	0.000	0.000	0.000	0.000
237	A	524	ASP	-1	-0.744	-0.854	52.548	6.079	6.079	0.000	0.000	0.000	0.000
238	A	525	PRO	0	0.013	-0.002	54.425	0.104	0.104	0.000	0.000	0.000	0.000
239	A	526	LEU	0	-0.030	-0.006	49.305	0.051	0.051	0.000	0.000	0.000	0.000
240	A	527	ALA	0	0.035	0.001	49.960	0.125	0.125	0.000	0.000	0.000	0.000
241	A	528	ILE	0	-0.046	-0.019	50.723	0.079	0.079	0.000	0.000	0.000	0.000
242	A	529	LEU	0	0.012	0.011	51.289	0.053	0.053	0.000	0.000	0.000	0.000
243	A	530	ILE	0	-0.059	-0.026	45.811	0.076	0.076	0.000	0.000	0.000	0.000
244	A	531	LEU	0	0.060	0.032	47.269	0.117	0.117	0.000	0.000	0.000	0.000
245	A	532	PHE	0	0.003	0.007	49.231	0.002	0.002	0.000	0.000	0.000	0.000
246	A	533	ASP	-1	-0.805	-0.895	48.681	6.384	6.384	0.000	0.000	0.000	0.000
247	A	534	GLU	-1	-0.859	-0.920	43.355	7.539	7.539	0.000	0.000	0.000	0.000
248	A	535	ALA	0	-0.020	-0.006	46.999	0.064	0.064	0.000	0.000	0.000	0.000
249	A	536	ARG	1	0.895	0.925	49.588	-6.161	-6.161	0.000	0.000	0.000	0.000
250	A	537	TYR	0	0.032	0.024	41.495	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	538	ASN	0	-0.031	-0.033	44.337	0.143	0.143	0.000	0.000	0.000	0.000
252	A	539	LEU	0	-0.014	0.000	47.166	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	540	LEU	0	-0.014	-0.001	49.831	-0.021	-0.021	0.000	0.000	0.000	0.000
254	A	541	LYS	1	0.939	0.971	42.649	-7.437	-7.437	0.000	0.000	0.000	0.000
255	A	542	GLY	0	-0.033	-0.007	47.279	0.067	0.067	0.000	0.000	0.000	0.000
256	A	543	PHE	0	-0.009	0.004	41.842	-0.020	-0.020	0.000	0.000	0.000	0.000
257	A	544	TYR	0	-0.031	-0.005	47.241	0.029	0.029	0.000	0.000	0.000	0.000
258	A	545	THR	0	0.027	0.019	50.405	-0.107	-0.107	0.000	0.000	0.000	0.000
259	A	546	ALA	0	0.007	-0.012	52.555	-0.029	-0.029	0.000	0.000	0.000	0.000
260	A	547	PRO	0	0.033	0.014	56.258	0.000	0.000	0.000	0.000	0.000	0.000
261	A	548	ASP	-1	-0.768	-0.908	59.767	5.406	5.406	0.000	0.000	0.000	0.000
262	A	549	ALA	0	0.001	0.007	61.362	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	550	LYS	1	0.814	0.914	57.818	-5.527	-5.527	0.000	0.000	0.000	0.000
264	A	551	LEU	0	-0.016	-0.019	55.318	0.035	0.035	0.000	0.000	0.000	0.000
265	A	552	ILE	0	-0.034	-0.011	58.962	0.016	0.016	0.000	0.000	0.000	0.000
266	A	553	THR	0	0.016	0.002	62.146	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	554	LEU	0	-0.047	-0.020	55.747	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	555	ALA	0	0.028	0.014	59.452	0.020	0.020	0.000	0.000	0.000	0.000
269	A	556	SER	0	-0.039	-0.026	60.349	-0.033	-0.033	0.000	0.000	0.000	0.000
270	A	557	LEU	0	0.043	0.012	60.395	-0.027	-0.027	0.000	0.000	0.000	0.000
271	A	558	LEU	0	-0.042	-0.014	55.503	0.027	0.027	0.000	0.000	0.000	0.000
272	A	559	LEU	0	-0.021	0.001	59.544	0.007	0.007	0.000	0.000	0.000	0.000
273	A	560	GLN	0	0.019	-0.004	62.601	-0.075	-0.075	0.000	0.000	0.000	0.000
274	A	561	ILE	0	-0.060	-0.027	57.826	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	562	VAL	0	-0.065	-0.027	57.723	0.039	0.039	0.000	0.000	0.000	0.000
276	A	563	TYR	0	-0.030	-0.025	60.450	0.002	0.002	0.000	0.000	0.000	0.000
277	A	564	GLY	0	0.030	0.041	63.967	-0.082	-0.082	0.000	0.000	0.000	0.000
278	A	565	ASN	0	0.019	0.004	66.091	0.055	0.055	0.000	0.000	0.000	0.000
279	A	566	TYR	0	0.021	0.018	69.523	-0.036	-0.036	0.000	0.000	0.000	0.000
280	A	567	GLU	-1	-0.846	-0.918	70.810	4.475	4.475	0.000	0.000	0.000	0.000
281	A	568	SER	0	-0.021	-0.036	72.983	0.045	0.045	0.000	0.000	0.000	0.000
282	A	569	LYS	1	0.938	0.961	75.185	-4.166	-4.166	0.000	0.000	0.000	0.000
283	A	570	LYS	1	0.872	0.948	68.576	-4.739	-4.739	0.000	0.000	0.000	0.000
284	A	571	HIS	0	0.022	0.005	66.298	0.019	0.019	0.000	0.000	0.000	0.000
285	A	572	LYS	1	0.879	0.964	70.129	-4.182	-4.182	0.000	0.000	0.000	0.000
286	A	573	GLN	0	0.043	0.001	72.173	-0.031	-0.031	0.000	0.000	0.000	0.000
287	A	574	GLY	0	0.019	0.011	69.472	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	575	PHE	0	0.033	0.032	64.273	0.045	0.045	0.000	0.000	0.000	0.000
289	A	576	LEU	0	0.002	0.018	63.299	0.069	0.069	0.000	0.000	0.000	0.000
290	A	577	ASN	0	0.035	0.012	62.775	0.022	0.022	0.000	0.000	0.000	0.000
291	A	578	GLU	-1	-0.758	-0.902	57.320	5.799	5.799	0.000	0.000	0.000	0.000
292	A	579	GLU	-1	-0.957	-0.970	57.936	5.594	5.594	0.000	0.000	0.000	0.000
293	A	580	ASN	0	-0.028	-0.024	57.603	0.096	0.096	0.000	0.000	0.000	0.000
294	A	581	LEU	0	0.062	0.033	59.341	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	582	LYS	1	0.914	0.965	51.691	-6.130	-6.130	0.000	0.000	0.000	0.000
296	A	583	SER	0	-0.030	-0.011	53.931	0.103	0.103	0.000	0.000	0.000	0.000
297	A	584	ILE	0	-0.024	-0.020	55.261	0.015	0.015	0.000	0.000	0.000	0.000
298	A	585	VAL	0	-0.011	0.001	56.276	-0.052	-0.052	0.000	0.000	0.000	0.000
299	A	586	PRO	0	0.014	0.003	52.151	0.080	0.080	0.000	0.000	0.000	0.000
300	A	587	VAL	0	0.055	0.017	48.468	-0.108	-0.108	0.000	0.000	0.000	0.000
301	A	588	THR	0	-0.003	-0.005	49.483	-0.075	-0.075	0.000	0.000	0.000	0.000
302	A	589	LYS	1	0.815	0.902	52.118	-5.788	-5.788	0.000	0.000	0.000	0.000
303	A	590	LEU	0	-0.001	0.016	54.205	-0.119	-0.119	0.000	0.000	0.000	0.000
304	A	591	LYS	1	0.840	0.911	54.238	-5.972	-5.972	0.000	0.000	0.000	0.000
305	A	592	SER	0	0.024	0.006	57.356	-0.098	-0.098	0.000	0.000	0.000	0.000
306	A	593	LYS	1	0.920	0.949	58.536	-5.479	-5.479	0.000	0.000	0.000	0.000
307	A	594	ALA	0	0.073	0.036	58.993	-0.093	-0.093	0.000	0.000	0.000	0.000
308	A	595	PRO	0	0.009	0.008	60.543	-0.091	-0.091	0.000	0.000	0.000	0.000
309	A	596	HIS	0	-0.019	0.011	63.712	-0.151	-0.151	0.000	0.000	0.000	0.000
310	A	597	TRP	0	-0.049	-0.055	58.050	-0.016	-0.016	0.000	0.000	0.000	0.000
311	A	598	THR	0	0.026	0.020	65.160	-0.050	-0.050	0.000	0.000	0.000	0.000
312	A	599	ASN	0	0.032	0.008	66.825	-0.040	-0.040	0.000	0.000	0.000	0.000
313	A	600	ARG	1	0.945	0.978	65.495	-4.952	-4.952	0.000	0.000	0.000	0.000
314	A	601	ILE	0	0.035	0.025	62.578	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	602	LEU	0	-0.002	-0.009	66.418	-0.010	-0.010	0.000	0.000	0.000	0.000
316	A	603	HIS	0	-0.040	-0.007	69.231	-0.052	-0.052	0.000	0.000	0.000	0.000
317	A	604	GLU	-1	-0.817	-0.913	66.049	4.906	4.906	0.000	0.000	0.000	0.000
318	A	605	TYR	0	-0.044	-0.032	66.568	0.004	0.004	0.000	0.000	0.000	0.000
319	A	606	LYS	1	0.931	0.960	68.049	-4.343	-4.343	0.000	0.000	0.000	0.000
320	A	607	ASN	0	-0.036	-0.026	71.149	-0.054	-0.054	0.000	0.000	0.000	0.000
321	A	608	LEU	0	0.003	0.005	64.929	-0.014	-0.014	0.000	0.000	0.000	0.000
322	A	609	SER	0	-0.024	0.001	69.416	-0.014	-0.014	0.000	0.000	0.000	0.000
323	A	610	THR	0	-0.031	-0.009	71.395	-0.059	-0.059	0.000	0.000	0.000	0.000
324	A	611	SER	0	-0.004	0.004	73.129	0.031	0.031	0.000	0.000	0.000	0.000
325	A	612	GLU	-1	-0.918	-0.967	74.638	4.212	4.212	0.000	0.000	0.000	0.000
326	A	613	GLY	0	-0.045	-0.007	73.667	-0.015	-0.015	0.000	0.000	0.000	0.000
327	A	614	VAL	0	-0.038	-0.012	68.380	0.047	0.047	0.000	0.000	0.000	0.000
328	A	615	SER	0	0.018	0.001	64.862	0.048	0.048	0.000	0.000	0.000	0.000
329	A	616	LYS	1	0.942	0.965	66.960	-4.598	-4.598	0.000	0.000	0.000	0.000
330	A	617	GLU	-1	-0.847	-0.917	63.547	5.071	5.071	0.000	0.000	0.000	0.000
331	A	618	MET	0	0.028	0.018	57.821	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	619	HIS	0	0.061	0.031	58.193	0.111	0.111	0.000	0.000	0.000	0.000
333	A	620	HIS	0	-0.008	-0.017	59.219	0.060	0.060	0.000	0.000	0.000	0.000
334	A	621	LEU	0	-0.008	-0.007	61.440	0.018	0.018	0.000	0.000	0.000	0.000
335	A	622	GLN	0	0.000	-0.011	55.072	0.014	0.014	0.000	0.000	0.000	0.000
336	A	623	ARG	1	0.903	0.950	56.815	-5.419	-5.419	0.000	0.000	0.000	0.000
337	A	624	MET	0	0.006	0.015	58.159	0.015	0.015	0.000	0.000	0.000	0.000
338	A	625	PHE	0	0.016	0.009	53.089	0.007	0.007	0.000	0.000	0.000	0.000
339	A	626	LEU	0	0.037	0.018	51.969	0.037	0.037	0.000	0.000	0.000	0.000
340	A	627	GLN	0	0.010	0.012	55.405	0.048	0.048	0.000	0.000	0.000	0.000
341	A	628	ASN	0	-0.033	-0.015	58.109	-0.051	-0.051	0.000	0.000	0.000	0.000
342	A	629	CYS	0	-0.018	-0.018	52.598	0.049	0.049	0.000	0.000	0.000	0.000
343	A	630	TRP	0	-0.003	-0.001	52.325	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	631	GLU	-1	-0.833	-0.898	53.791	5.508	5.508	0.000	0.000	0.000	0.000
345	A	632	ILE	0	-0.037	-0.015	51.525	-0.008	-0.008	0.000	0.000	0.000	0.000
346	A	633	PRO	0	0.007	0.012	50.877	0.097	0.097	0.000	0.000	0.000	0.000
347	A	634	THR	0	-0.003	-0.008	46.721	0.031	0.031	0.000	0.000	0.000	0.000
348	A	635	TYR	0	-0.035	-0.033	46.849	0.156	0.156	0.000	0.000	0.000	0.000
349	A	636	GLY	0	0.025	0.015	45.403	0.025	0.025	0.000	0.000	0.000	0.000
350	A	637	ALA	0	-0.067	-0.024	43.135	0.127	0.127	0.000	0.000	0.000	0.000
351	A	638	ALA	0	0.017	0.020	37.580	0.047	0.047	0.000	0.000	0.000	0.000
352	A	639	PHE	0	-0.010	-0.026	38.673	-0.133	-0.133	0.000	0.000	0.000	0.000
353	A	640	PHE	0	0.029	0.019	32.863	0.221	0.221	0.000	0.000	0.000	0.000
354	A	641	THR	0	0.010	0.020	33.665	-0.255	-0.255	0.000	0.000	0.000	0.000
355	A	642	GLY	0	0.016	0.011	34.384	0.331	0.331	0.000	0.000	0.000	0.000
356	A	643	GLN	0	-0.025	0.000	35.289	-0.049	-0.049	0.000	0.000	0.000	0.000
357	A	644	ILE	0	0.020	0.034	38.001	0.064	0.064	0.000	0.000	0.000	0.000
358	A	645	PHE	0	0.018	0.001	35.841	-0.123	-0.123	0.000	0.000	0.000	0.000
359	A	646	THR	0	-0.029	-0.013	41.592	-0.099	-0.099	0.000	0.000	0.000	0.000
360	A	647	LYS	1	0.987	0.980	40.851	-7.774	-7.774	0.000	0.000	0.000	0.000
361	A	648	ALA	0	0.050	0.021	45.533	-0.054	-0.054	0.000	0.000	0.000	0.000
362	A	649	SER	0	0.017	0.020	49.308	-0.059	-0.059	0.000	0.000	0.000	0.000
363	A	650	PRO	0	0.012	-0.008	48.987	-0.104	-0.104	0.000	0.000	0.000	0.000
364	A	651	SER	0	-0.004	0.003	51.774	-0.063	-0.063	0.000	0.000	0.000	0.000
365	A	652	ASN	0	0.006	0.001	49.388	0.037	0.037	0.000	0.000	0.000	0.000
366	A	653	HIS	0	0.040	0.035	44.087	0.016	0.016	0.000	0.000	0.000	0.000
367	A	654	LYS	1	0.855	0.920	44.103	-6.795	-6.795	0.000	0.000	0.000	0.000
368	A	655	VAL	0	0.000	-0.004	38.588	0.108	0.108	0.000	0.000	0.000	0.000
369	A	656	ILE	0	0.005	0.014	41.947	-0.055	-0.055	0.000	0.000	0.000	0.000
370	A	657	PRO	0	0.034	0.028	39.275	0.135	0.135	0.000	0.000	0.000	0.000
371	A	658	VAL	0	-0.019	-0.027	39.540	-0.231	-0.231	0.000	0.000	0.000	0.000
372	A	659	TYR	0	0.036	0.012	38.653	0.157	0.157	0.000	0.000	0.000	0.000
373	A	660	VAL	0	-0.032	-0.034	37.887	-0.201	-0.201	0.000	0.000	0.000	0.000
374	A	661	GLY	0	0.027	0.011	39.420	0.154	0.154	0.000	0.000	0.000	0.000
375	A	662	VAL	0	0.001	-0.003	39.159	-0.114	-0.114	0.000	0.000	0.000	0.000
376	A	663	ASN	0	0.043	0.004	41.782	0.091	0.091	0.000	0.000	0.000	0.000
377	A	664	ILE	0	0.024	0.007	44.102	0.004	0.004	0.000	0.000	0.000	0.000
378	A	665	LYS	1	0.778	0.885	46.163	-6.322	-6.322	0.000	0.000	0.000	0.000
379	A	666	GLY	0	0.022	-0.006	46.004	-0.119	-0.119	0.000	0.000	0.000	0.000
380	A	667	LEU	0	0.002	0.023	41.072	0.169	0.169	0.000	0.000	0.000	0.000
381	A	668	HIS	0	-0.025	-0.018	43.885	-0.286	-0.286	0.000	0.000	0.000	0.000
382	A	669	LEU	0	-0.013	0.017	41.877	0.210	0.210	0.000	0.000	0.000	0.000
383	A	670	LEU	0	0.009	0.007	43.836	-0.200	-0.200	0.000	0.000	0.000	0.000
384	A	671	ASN	0	0.013	0.008	43.805	0.240	0.240	0.000	0.000	0.000	0.000
385	A	672	MET	0	0.009	0.009	37.435	-0.049	-0.049	0.000	0.000	0.000	0.000
386	A	673	GLU	-1	-0.904	-0.939	43.030	7.033	7.033	0.000	0.000	0.000	0.000
387	A	674	THR	0	-0.002	-0.025	45.323	-0.066	-0.066	0.000	0.000	0.000	0.000
388	A	675	LYS	1	0.834	0.922	43.784	-7.390	-7.390	0.000	0.000	0.000	0.000
389	A	676	ALA	0	-0.007	0.008	47.573	-0.086	-0.086	0.000	0.000	0.000	0.000
390	A	677	LEU	0	-0.001	-0.013	48.537	0.140	0.140	0.000	0.000	0.000	0.000
391	A	678	LEU	0	-0.035	-0.010	45.600	-0.120	-0.120	0.000	0.000	0.000	0.000
392	A	679	ILE	0	0.014	0.004	46.681	-0.106	-0.106	0.000	0.000	0.000	0.000
393	A	680	SER	0	-0.057	-0.037	47.918	0.089	0.089	0.000	0.000	0.000	0.000
394	A	681	LEU	0	0.000	0.008	46.607	-0.141	-0.141	0.000	0.000	0.000	0.000
395	A	682	LYS	1	0.966	0.968	48.038	-5.877	-5.877	0.000	0.000	0.000	0.000
396	A	683	TYR	0	0.054	0.005	43.296	0.088	0.088	0.000	0.000	0.000	0.000
397	A	684	GLY	0	0.004	0.012	48.361	-0.126	-0.126	0.000	0.000	0.000	0.000
398	A	685	CYS	0	-0.044	-0.010	50.087	-0.112	-0.112	0.000	0.000	0.000	0.000
399	A	686	PHE	0	-0.061	-0.036	43.070	0.013	0.013	0.000	0.000	0.000	0.000
400	A	687	MET	0	0.018	0.023	44.074	0.081	0.081	0.000	0.000	0.000	0.000
401	A	688	TRP	0	0.020	-0.017	38.182	-0.050	-0.050	0.000	0.000	0.000	0.000
402	A	689	GLN	0	-0.009	0.000	37.224	-0.190	-0.190	0.000	0.000	0.000	0.000
403	A	690	LEU	0	-0.029	-0.006	30.230	-0.084	-0.084	0.000	0.000	0.000	0.000
404	A	691	GLY	0	0.030	0.007	33.242	-0.177	-0.177	0.000	0.000	0.000	0.000
405	A	692	ASP	-1	-0.898	-0.954	30.530	9.834	9.834	0.000	0.000	0.000	0.000
406	A	693	THR	0	-0.028	-0.026	26.173	0.188	0.188	0.000	0.000	0.000	0.000
407	A	694	ASP	-1	-0.902	-0.936	26.842	11.739	11.739	0.000	0.000	0.000	0.000
408	A	695	THR	0	-0.016	-0.011	28.090	0.166	0.166	0.000	0.000	0.000	0.000
409	A	696	CYS	0	-0.065	-0.028	29.694	-0.323	-0.323	0.000	0.000	0.000	0.000
410	A	697	PHE	0	0.038	0.019	33.434	0.096	0.096	0.000	0.000	0.000	0.000
411	A	698	GLN	0	-0.016	-0.008	36.224	-0.104	-0.104	0.000	0.000	0.000	0.000
412	A	699	ILE	0	-0.020	-0.009	39.807	0.025	0.025	0.000	0.000	0.000	0.000
413	A	700	HIS	0	0.047	0.032	42.367	-0.249	-0.249	0.000	0.000	0.000	0.000
414	A	701	SER	0	-0.011	-0.010	46.255	-0.035	-0.035	0.000	0.000	0.000	0.000
415	A	702	MET	0	-0.001	-0.001	48.960	-0.101	-0.101	0.000	0.000	0.000	0.000
416	A	703	GLU	-1	-0.906	-0.945	52.114	5.726	5.726	0.000	0.000	0.000	0.000
417	A	704	ASN	0	-0.025	-0.035	52.400	0.027	0.027	0.000	0.000	0.000	0.000
418	A	705	LYS	1	0.950	0.982	51.774	-5.748	-5.748	0.000	0.000	0.000	0.000
419	A	706	MET	0	-0.003	0.024	49.057	0.009	0.009	0.000	0.000	0.000	0.000
420	A	707	SER	0	0.016	-0.010	45.214	0.009	0.009	0.000	0.000	0.000	0.000
421	A	708	PHE	0	-0.048	-0.022	42.493	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	709	ILE	0	0.019	-0.006	37.456	0.059	0.059	0.000	0.000	0.000	0.000
423	A	710	VAL	0	-0.024	-0.005	37.041	-0.068	-0.068	0.000	0.000	0.000	0.000
424	A	711	HIS	0	0.002	-0.018	33.949	0.385	0.385	0.000	0.000	0.000	0.000
425	A	712	THR	0	-0.003	-0.050	32.321	-0.015	-0.015	0.000	0.000	0.000	0.000
426	A	713	LYS	1	0.914	0.973	24.208	-12.844	-12.844	0.000	0.000	0.000	0.000
427	A	714	GLN	0	0.036	0.014	28.097	-0.060	-0.060	0.000	0.000	0.000	0.000
428	A	715	ALA	0	-0.027	0.001	30.631	-0.253	-0.253	0.000	0.000	0.000	0.000
429	A	716	GLY	0	0.070	0.030	29.422	-0.225	-0.225	0.000	0.000	0.000	0.000
430	A	717	LEU	0	-0.027	-0.020	28.342	-0.229	-0.229	0.000	0.000	0.000	0.000
431	A	718	VAL	0	0.011	0.015	31.713	-0.289	-0.289	0.000	0.000	0.000	0.000
432	A	719	VAL	0	0.034	0.015	33.842	-0.281	-0.281	0.000	0.000	0.000	0.000
433	A	720	LYS	1	0.924	0.959	28.657	-11.003	-11.003	0.000	0.000	0.000	0.000
434	A	721	LEU	0	-0.035	-0.013	34.419	-0.173	-0.173	0.000	0.000	0.000	0.000
435	A	722	LEU	0	0.011	0.002	36.885	-0.240	-0.240	0.000	0.000	0.000	0.000
436	A	723	MET	0	0.010	0.017	36.149	-0.278	-0.278	0.000	0.000	0.000	0.000
437	A	724	LYS	1	0.907	0.958	35.590	-8.874	-8.874	0.000	0.000	0.000	0.000
438	A	725	LEU	0	-0.010	-0.007	39.642	-0.168	-0.168	0.000	0.000	0.000	0.000
439	A	726	ASN	0	-0.026	0.000	42.501	-0.200	-0.200	0.000	0.000	0.000	0.000
440	A	727	GLY	0	0.052	0.027	42.967	-0.161	-0.161	0.000	0.000	0.000	0.000
441	A	728	GLN	0	-0.114	-0.074	42.642	0.090	0.090	0.000	0.000	0.000	0.000
442	A	729	LEU	0	-0.051	-0.016	45.988	-0.145	-0.145	0.000	0.000	0.000	0.000
443	A	730	MET	0	-0.019	0.013	46.229	-0.128	-0.128	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:288:ASP)