FMO DATABASE

FMODB ID: 856GY

Calculation Name: 4Q9T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Q9T

Chain ID: A

ChEMBL ID:

UniProt ID: A7TDS5

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptAll
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	390
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6832809.918739
FMO2-HF: Nuclear repulsion	6679950.989822
FMO2-HF: Total energy	-152858.928917
FMO2-MP2: Total energy	-153310.699621

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:63:THR)

Summations of interaction energy for fragment #1(A:63:THR)

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.
-16.013	-8.027	5.749	-5.084	-8.655	-0.017

Interaction energy analysis for fragmet #1(A:63:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.022

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	65	ILE	0	0.054	0.036	3.871	-0.227	2.043	-0.015	-1.152	-1.104	0.004
4	A	66	LEU	0	-0.092	-0.046	5.890	-0.166	-0.166	0.000	0.000	0.000	0.000
5	A	67	THR	0	-0.007	-0.011	8.983	0.192	0.192	0.000	0.000	0.000	0.000
6	A	68	GLU	-1	-0.902	-0.979	9.293	-0.718	-0.718	0.000	0.000	0.000	0.000
7	A	69	THR	0	-0.004	0.027	11.909	0.000	0.000	0.000	0.000	0.000	0.000
8	A	70	GLU	-1	-0.855	-0.936	15.423	-0.296	-0.296	0.000	0.000	0.000	0.000
9	A	71	LYS	1	0.776	0.883	17.909	0.160	0.160	0.000	0.000	0.000	0.000
10	A	72	TYR	0	-0.025	-0.026	13.977	0.044	0.044	0.000	0.000	0.000	0.000
11	A	73	SER	0	0.040	0.043	9.641	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	74	VAL	0	-0.019	-0.006	9.257	0.161	0.161	0.000	0.000	0.000	0.000
13	A	75	THR	0	0.003	0.004	3.800	-0.332	-0.197	0.000	-0.023	-0.112	0.000
14	A	76	LYS	1	0.895	0.957	3.963	-0.059	0.283	0.000	-0.064	-0.278	0.000
15	A	77	LEU	0	0.011	-0.003	2.390	-5.148	-2.174	1.997	-2.248	-2.724	-0.021
16	A	78	SER	0	0.030	0.005	2.310	-3.684	-2.328	3.504	-1.487	-3.374	0.003
17	A	79	THR	0	-0.052	-0.005	3.399	-2.112	-2.445	0.114	0.489	-0.271	0.002
18	A	80	ASP	-1	-0.858	-0.921	6.665	0.252	0.252	0.000	0.000	0.000	0.000
19	A	81	LEU	0	0.014	-0.015	8.727	0.170	0.170	0.000	0.000	0.000	0.000
20	A	82	SER	0	-0.037	-0.028	12.253	-0.099	-0.099	0.000	0.000	0.000	0.000
21	A	83	PHE	0	-0.050	-0.019	12.460	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	84	LEU	0	-0.014	0.007	15.872	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	85	PRO	0	-0.025	-0.003	18.268	-0.062	-0.062	0.000	0.000	0.000	0.000
24	A	99	PHE	0	0.026	0.014	24.591	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	100	GLH	0	-0.058	-0.063	19.738	0.006	0.006	0.000	0.000	0.000	0.000
26	A	101	GLY	0	-0.061	-0.034	21.426	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	102	LEU	0	-0.004	-0.007	18.906	0.020	0.020	0.000	0.000	0.000	0.000
28	A	103	VAL	0	-0.049	-0.029	17.754	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	104	ASP	-1	-0.794	-0.888	12.362	0.561	0.561	0.000	0.000	0.000	0.000
30	A	105	THR	0	-0.056	-0.050	14.750	-0.058	-0.058	0.000	0.000	0.000	0.000
31	A	106	ALA	0	0.049	0.028	14.427	0.087	0.087	0.000	0.000	0.000	0.000
32	A	107	LEU	0	-0.071	-0.026	15.658	0.029	0.029	0.000	0.000	0.000	0.000
33	A	108	GLN	0	-0.015	-0.021	9.512	-0.086	-0.086	0.000	0.000	0.000	0.000
34	A	109	LYS	1	0.871	0.951	12.788	-0.535	-0.535	0.000	0.000	0.000	0.000
35	A	110	ALA	0	0.069	0.048	11.866	-0.056	-0.056	0.000	0.000	0.000	0.000
36	A	111	LEU	0	-0.061	-0.048	13.772	0.008	0.008	0.000	0.000	0.000	0.000
37	A	112	VAL	0	-0.006	0.012	15.923	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	113	ASN	0	-0.031	-0.030	18.654	0.028	0.028	0.000	0.000	0.000	0.000
39	A	114	ASP	-1	-0.713	-0.809	22.257	0.151	0.151	0.000	0.000	0.000	0.000
40	A	115	LEU	0	-0.041	-0.048	24.312	0.001	0.001	0.000	0.000	0.000	0.000
41	A	116	ASP	-1	-0.845	-0.924	27.575	0.108	0.108	0.000	0.000	0.000	0.000
42	A	117	HIS	0	0.023	-0.001	23.848	0.020	0.020	0.000	0.000	0.000	0.000
43	A	118	ILE	0	-0.033	-0.012	21.180	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	119	TYR	0	-0.002	-0.018	17.650	0.031	0.031	0.000	0.000	0.000	0.000
45	A	120	ILE	0	-0.029	-0.026	16.778	0.011	0.011	0.000	0.000	0.000	0.000
46	A	121	TRP	0	0.029	0.015	9.688	-0.077	-0.077	0.000	0.000	0.000	0.000
47	A	122	ASN	0	0.044	0.026	9.795	0.134	0.134	0.000	0.000	0.000	0.000
48	A	123	TYR	0	-0.003	-0.019	7.814	0.249	0.249	0.000	0.000	0.000	0.000
49	A	124	ASN	0	-0.027	-0.024	5.144	0.053	0.053	0.000	0.000	0.000	0.000
50	A	125	SER	0	-0.051	-0.035	6.229	0.744	0.744	0.000	0.000	0.000	0.000
51	A	126	ILE	0	-0.013	-0.009	4.641	-0.184	-0.072	-0.001	-0.010	-0.101	0.000
52	A	127	GLN	0	-0.012	-0.011	3.017	-3.478	-2.348	0.150	-0.589	-0.691	-0.005
53	A	128	LYS	1	0.868	0.931	6.509	-1.484	-1.484	0.000	0.000	0.000	0.000
54	A	129	ASP	-1	-0.802	-0.857	10.339	0.830	0.830	0.000	0.000	0.000	0.000
55	A	130	THR	0	-0.038	-0.044	12.925	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	131	PRO	0	-0.004	0.014	15.202	0.022	0.022	0.000	0.000	0.000	0.000
57	A	132	ILE	0	-0.009	-0.003	16.630	-0.063	-0.063	0.000	0.000	0.000	0.000
58	A	133	CYS	0	0.009	0.006	19.716	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	134	LYS	1	0.802	0.910	22.175	-0.279	-0.279	0.000	0.000	0.000	0.000
60	A	135	ILE	0	0.019	0.022	25.260	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	136	SER	0	-0.057	-0.031	27.438	0.007	0.007	0.000	0.000	0.000	0.000
62	A	137	LEU	0	-0.055	-0.018	29.987	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	138	HIS	0	-0.004	-0.016	32.948	0.010	0.010	0.000	0.000	0.000	0.000
64	A	139	ASP	-1	-0.875	-0.925	35.748	0.060	0.060	0.000	0.000	0.000	0.000
65	A	140	ASP	-1	-0.889	-0.929	37.412	0.064	0.064	0.000	0.000	0.000	0.000
66	A	141	TYR	0	-0.002	0.002	36.183	0.002	0.002	0.000	0.000	0.000	0.000
67	A	142	SER	0	0.004	-0.026	32.879	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	143	VAL	0	-0.007	-0.001	32.564	0.002	0.002	0.000	0.000	0.000	0.000
69	A	144	LEU	0	-0.041	-0.008	34.667	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	145	SER	0	-0.118	-0.064	34.428	0.003	0.003	0.000	0.000	0.000	0.000
71	A	146	SER	0	-0.006	-0.009	30.575	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	147	PRO	0	0.078	0.054	26.163	0.004	0.004	0.000	0.000	0.000	0.000
73	A	148	PRO	0	0.034	0.029	26.638	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	149	ILE	0	-0.047	-0.019	23.523	0.002	0.002	0.000	0.000	0.000	0.000
75	A	150	CYS	0	-0.009	0.013	23.350	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	151	LEU	0	-0.002	0.006	23.373	0.007	0.007	0.000	0.000	0.000	0.000
77	A	152	PHE	0	0.049	0.027	18.229	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	153	THR	0	-0.019	-0.018	23.293	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	154	SER	0	-0.091	-0.072	24.893	0.017	0.017	0.000	0.000	0.000	0.000
80	A	155	SER	0	0.026	-0.039	25.378	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	156	ILE	0	-0.014	0.013	27.332	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	181	ASN	0	-0.012	0.012	20.817	0.041	0.041	0.000	0.000	0.000	0.000
83	A	182	GLY	0	0.032	0.036	24.361	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	183	ILE	0	-0.041	-0.031	22.600	0.022	0.022	0.000	0.000	0.000	0.000
85	A	184	CYS	0	-0.040	-0.002	26.142	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	185	ILE	0	0.028	0.000	26.577	0.012	0.012	0.000	0.000	0.000	0.000
87	A	186	ILE	0	0.002	0.003	28.866	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	187	ASN	0	0.048	0.011	30.343	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	188	LYS	1	0.860	0.906	26.450	-0.117	-0.117	0.000	0.000	0.000	0.000
90	A	189	LYS	1	0.961	0.973	33.047	-0.058	-0.058	0.000	0.000	0.000	0.000
91	A	190	ASN	0	-0.002	0.008	36.078	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	191	SER	0	0.016	0.010	37.970	0.000	0.000	0.000	0.000	0.000	0.000
93	A	192	GLN	0	0.021	0.028	35.977	0.000	0.000	0.000	0.000	0.000	0.000
94	A	193	PHE	0	0.002	-0.008	31.918	0.005	0.005	0.000	0.000	0.000	0.000
95	A	194	LEU	0	0.025	0.008	31.914	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	195	TYR	0	-0.019	-0.033	29.061	0.004	0.004	0.000	0.000	0.000	0.000
97	A	196	PHE	0	0.039	0.027	28.646	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	197	GLU	-1	-0.782	-0.895	29.092	0.186	0.186	0.000	0.000	0.000	0.000
99	A	198	ASP	-1	-0.836	-0.911	25.831	0.326	0.326	0.000	0.000	0.000	0.000
100	A	199	ILE	0	-0.074	-0.024	21.684	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	200	SER	0	0.047	-0.008	24.975	0.001	0.001	0.000	0.000	0.000	0.000
102	A	201	THR	0	-0.046	-0.008	26.242	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	202	ILE	0	-0.024	-0.009	26.528	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	203	ASN	0	0.016	0.006	29.616	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	204	ASN	0	-0.013	-0.005	26.617	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	205	LEU	0	0.017	0.016	30.940	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	214	ALA	0	0.030	0.024	33.372	0.003	0.003	0.000	0.000	0.000	0.000
108	A	215	HIS	0	-0.112	-0.080	34.611	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	216	VAL	0	0.013	-0.007	35.318	0.004	0.004	0.000	0.000	0.000	0.000
110	A	217	LEU	0	-0.016	-0.005	37.129	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	218	ASP	-1	-0.750	-0.864	38.261	0.076	0.076	0.000	0.000	0.000	0.000
112	A	219	LEU	0	-0.033	-0.028	35.497	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	220	LYS	1	0.786	0.891	40.230	-0.076	-0.076	0.000	0.000	0.000	0.000
114	A	221	LEU	0	-0.025	-0.017	37.537	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	222	LYS	1	0.875	0.937	42.015	-0.041	-0.041	0.000	0.000	0.000	0.000
116	A	223	ASP	-1	-0.824	-0.913	42.637	0.045	0.045	0.000	0.000	0.000	0.000
117	A	224	ASN	0	-0.075	-0.043	43.118	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	225	GLU	-1	-0.775	-0.836	39.585	0.056	0.056	0.000	0.000	0.000	0.000
119	A	226	ASN	0	0.051	0.023	34.926	0.001	0.001	0.000	0.000	0.000	0.000
120	A	227	ILE	0	0.002	0.003	31.029	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	228	THR	0	-0.014	-0.008	31.400	0.001	0.001	0.000	0.000	0.000	0.000
122	A	229	SER	0	0.003	0.001	28.938	0.000	0.000	0.000	0.000	0.000	0.000
123	A	230	THR	0	-0.035	-0.030	27.587	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	231	ILE	0	-0.024	0.007	25.868	0.009	0.009	0.000	0.000	0.000	0.000
125	A	232	ASN	0	0.022	0.001	25.265	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	233	CYS	0	-0.033	-0.023	27.281	0.001	0.001	0.000	0.000	0.000	0.000
127	A	234	GLU	-1	-0.712	-0.827	26.963	0.227	0.227	0.000	0.000	0.000	0.000
128	A	235	PRO	0	-0.051	-0.025	29.220	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	236	SER	0	-0.017	-0.030	32.382	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	237	GLY	0	0.006	-0.005	32.419	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	238	ILE	0	-0.021	-0.006	28.401	0.010	0.010	0.000	0.000	0.000	0.000
132	A	239	ILE	0	-0.012	-0.005	30.872	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	240	ILE	0	0.015	0.005	31.146	0.007	0.007	0.000	0.000	0.000	0.000
134	A	241	ALA	0	0.029	0.013	32.961	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	242	THR	0	0.007	-0.018	33.961	0.002	0.002	0.000	0.000	0.000	0.000
136	A	243	SER	0	0.029	0.013	36.415	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	244	LEU	0	0.005	-0.001	37.495	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	245	GLY	0	0.007	0.007	38.822	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	246	ARG	1	0.736	0.860	39.667	-0.062	-0.062	0.000	0.000	0.000	0.000
140	A	247	VAL	0	-0.011	-0.014	35.744	0.003	0.003	0.000	0.000	0.000	0.000
141	A	248	LEU	0	-0.023	-0.014	36.865	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	249	PHE	0	0.001	-0.012	35.185	0.005	0.005	0.000	0.000	0.000	0.000
143	A	250	ILE	0	-0.027	-0.006	34.631	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	251	THR	0	0.048	0.034	34.609	0.009	0.009	0.000	0.000	0.000	0.000
145	A	252	ILE	0	0.037	0.004	31.340	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	253	LYS	1	0.903	0.959	29.979	-0.201	-0.201	0.000	0.000	0.000	0.000
147	A	254	ASP	-1	-0.766	-0.875	36.592	0.108	0.108	0.000	0.000	0.000	0.000
148	A	255	SER	0	-0.081	-0.041	38.767	0.006	0.006	0.000	0.000	0.000	0.000
149	A	256	THR	0	-0.040	-0.026	40.103	0.004	0.004	0.000	0.000	0.000	0.000
150	A	257	GLY	0	0.000	0.001	37.010	0.002	0.002	0.000	0.000	0.000	0.000
151	A	258	LYS	1	0.915	0.951	36.549	-0.131	-0.131	0.000	0.000	0.000	0.000
152	A	259	PRO	0	-0.013	-0.006	34.311	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	260	LYS	1	0.845	0.905	36.356	-0.109	-0.109	0.000	0.000	0.000	0.000
154	A	261	LEU	0	-0.040	0.013	34.530	0.000	0.000	0.000	0.000	0.000	0.000
155	A	262	GLU	-1	-0.817	-0.909	37.176	0.091	0.091	0.000	0.000	0.000	0.000
156	A	263	LEU	0	0.003	0.013	38.746	0.004	0.004	0.000	0.000	0.000	0.000
157	A	264	LYS	1	0.813	0.916	39.627	-0.102	-0.102	0.000	0.000	0.000	0.000
158	A	265	GLN	0	-0.017	-0.029	40.539	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	266	GLN	0	0.046	0.026	40.409	0.004	0.004	0.000	0.000	0.000	0.000
160	A	267	LEU	0	-0.054	-0.016	37.247	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	268	ILE	0	0.000	0.001	39.119	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	269	LYS	1	0.870	0.926	41.970	-0.040	-0.040	0.000	0.000	0.000	0.000
163	A	270	PRO	0	0.047	0.029	42.947	0.000	0.000	0.000	0.000	0.000	0.000
164	A	271	GLN	0	0.017	0.004	43.519	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	272	ASN	0	0.010	0.004	45.311	0.003	0.003	0.000	0.000	0.000	0.000
166	A	273	SER	0	0.033	0.005	48.385	0.000	0.000	0.000	0.000	0.000	0.000
167	A	274	PHE	0	0.020	0.020	48.061	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	275	PHE	0	0.009	0.013	50.171	0.000	0.000	0.000	0.000	0.000	0.000
169	A	276	PHE	0	-0.002	0.005	50.175	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	277	ARG	1	0.947	0.966	48.871	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	278	ASN	0	0.038	0.025	44.245	0.000	0.000	0.000	0.000	0.000	0.000
172	A	279	LEU	0	0.010	0.007	41.268	0.001	0.001	0.000	0.000	0.000	0.000
173	A	280	ASP	-1	-0.778	-0.860	44.727	0.021	0.021	0.000	0.000	0.000	0.000
174	A	281	SER	0	0.052	0.013	40.144	0.002	0.002	0.000	0.000	0.000	0.000
175	A	282	SER	0	-0.012	-0.025	40.080	0.001	0.001	0.000	0.000	0.000	0.000
176	A	283	LYS	1	0.782	0.871	41.093	-0.027	-0.027	0.000	0.000	0.000	0.000
177	A	284	GLU	-1	-0.833	-0.888	35.388	0.029	0.029	0.000	0.000	0.000	0.000
178	A	285	ILE	0	-0.015	-0.022	33.336	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	286	ILE	0	-0.015	0.017	31.912	0.004	0.004	0.000	0.000	0.000	0.000
180	A	287	SER	0	-0.050	-0.027	29.677	0.007	0.007	0.000	0.000	0.000	0.000
181	A	288	LEU	0	0.017	0.012	29.337	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	289	LYS	1	0.818	0.895	25.119	-0.091	-0.091	0.000	0.000	0.000	0.000
183	A	290	LYS	1	0.977	0.996	22.988	-0.225	-0.225	0.000	0.000	0.000	0.000
184	A	291	GLY	0	0.032	0.024	28.445	0.001	0.001	0.000	0.000	0.000	0.000
185	A	292	PRO	0	0.046	0.034	29.792	0.016	0.016	0.000	0.000	0.000	0.000
186	A	293	ILE	0	-0.030	-0.026	28.760	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	294	VAL	0	-0.017	-0.011	32.859	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	295	GLY	0	0.049	0.023	36.401	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	296	LYS	1	0.935	0.961	36.720	-0.105	-0.105	0.000	0.000	0.000	0.000
190	A	297	GLY	0	0.077	0.056	35.859	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	298	GLU	-1	-0.817	-0.847	36.683	0.096	0.096	0.000	0.000	0.000	0.000
192	A	299	ARG	1	0.858	0.925	27.197	-0.173	-0.173	0.000	0.000	0.000	0.000
193	A	300	LEU	0	0.033	0.026	33.836	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	301	LEU	0	-0.024	-0.015	31.924	0.011	0.011	0.000	0.000	0.000	0.000
195	A	302	TYR	0	0.009	0.008	30.749	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	303	ILE	0	0.032	0.021	32.543	0.006	0.006	0.000	0.000	0.000	0.000
197	A	304	THR	0	-0.028	-0.021	33.577	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	305	THR	0	-0.006	-0.009	34.892	0.002	0.002	0.000	0.000	0.000	0.000
199	A	306	ARG	1	0.921	0.947	36.268	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	307	GLY	0	0.025	0.015	37.190	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	308	GLY	0	0.026	0.023	38.585	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	309	SER	0	-0.026	-0.019	39.587	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	310	LEU	0	-0.036	-0.017	35.289	0.003	0.003	0.000	0.000	0.000	0.000
204	A	311	GLN	0	-0.020	-0.023	37.460	0.003	0.003	0.000	0.000	0.000	0.000
205	A	312	ILE	0	0.008	0.005	36.840	0.006	0.006	0.000	0.000	0.000	0.000
206	A	313	TRP	0	-0.033	-0.032	37.114	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	314	GLN	0	0.016	0.005	37.229	0.002	0.002	0.000	0.000	0.000	0.000
208	A	315	LEU	0	-0.031	-0.017	33.861	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	316	SER	0	-0.005	-0.043	37.902	0.003	0.003	0.000	0.000	0.000	0.000
210	A	317	ILE	0	0.021	0.019	35.998	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	318	ASN	0	-0.031	0.007	39.419	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	319	SER	0	0.020	-0.005	43.080	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	320	LYS	1	0.942	0.975	43.519	-0.063	-0.063	0.000	0.000	0.000	0.000
214	A	321	SER	0	0.031	0.019	40.175	0.004	0.004	0.000	0.000	0.000	0.000
215	A	322	PHE	0	-0.024	-0.019	41.735	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	323	LYS	1	0.890	0.934	41.474	-0.049	-0.049	0.000	0.000	0.000	0.000
217	A	324	ARG	1	0.780	0.858	39.510	-0.082	-0.082	0.000	0.000	0.000	0.000
218	A	325	LEU	0	0.044	0.031	40.692	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	326	GLU	-1	-0.838	-0.890	41.602	0.050	0.050	0.000	0.000	0.000	0.000
220	A	327	ILE	0	0.017	0.031	39.400	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	328	ASN	0	-0.025	-0.035	42.010	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	329	ILE	0	0.011	0.011	37.253	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	330	TYR	0	-0.039	-0.035	41.037	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	331	GLU	-1	-0.926	-0.954	42.641	0.008	0.008	0.000	0.000	0.000	0.000
225	A	332	HIS	0	-0.012	-0.014	44.243	0.000	0.000	0.000	0.000	0.000	0.000
226	A	333	VAL	0	-0.013	-0.006	38.598	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	334	LEU	0	-0.008	-0.003	41.806	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	335	ASP	-1	-0.846	-0.924	43.766	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	336	SER	0	-0.064	-0.035	41.918	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	337	LEU	0	-0.066	-0.040	38.277	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	338	GLN	0	-0.003	0.001	42.434	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	339	ASP	-1	-0.864	-0.935	45.527	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	340	LEU	0	-0.093	-0.036	40.545	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	341	TYR	0	-0.046	-0.035	37.790	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	342	PRO	0	0.060	0.035	42.959	0.003	0.003	0.000	0.000	0.000	0.000
236	A	343	PHE	0	-0.020	-0.020	39.419	0.002	0.002	0.000	0.000	0.000	0.000
237	A	344	ALA	0	0.031	0.031	41.720	0.001	0.001	0.000	0.000	0.000	0.000
238	A	345	HIS	0	0.003	0.006	42.759	0.003	0.003	0.000	0.000	0.000	0.000
239	A	346	GLY	0	0.012	0.008	45.720	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	347	THR	0	-0.059	-0.049	40.894	0.000	0.000	0.000	0.000	0.000	0.000
241	A	348	LEU	0	-0.019	0.009	38.183	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	349	ALA	0	-0.011	0.009	36.978	0.004	0.004	0.000	0.000	0.000	0.000
243	A	350	PHE	0	0.004	-0.002	34.801	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	351	LEU	0	0.029	-0.009	30.398	0.001	0.001	0.000	0.000	0.000	0.000
245	A	352	ASP	-1	-0.755	-0.871	26.592	0.079	0.079	0.000	0.000	0.000	0.000
246	A	353	SER	0	-0.049	-0.033	29.082	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	354	HIS	0	0.051	0.031	23.645	0.021	0.021	0.000	0.000	0.000	0.000
248	A	355	PRO	0	0.000	0.015	27.345	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	356	ILE	0	0.010	0.002	27.175	0.005	0.005	0.000	0.000	0.000	0.000
250	A	357	TYR	0	-0.007	-0.024	26.980	0.003	0.003	0.000	0.000	0.000	0.000
251	A	358	SER	0	-0.013	-0.023	25.545	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	359	ASP	-1	-0.887	-0.950	27.608	0.118	0.118	0.000	0.000	0.000	0.000
253	A	360	THR	0	0.015	0.011	30.944	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	361	SER	0	-0.010	-0.011	32.599	0.003	0.003	0.000	0.000	0.000	0.000
255	A	362	SER	0	0.010	-0.010	35.124	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	363	ALA	0	0.017	0.020	33.039	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	364	HIS	1	0.823	0.918	31.437	-0.064	-0.064	0.000	0.000	0.000	0.000
258	A	365	LEU	0	0.011	0.025	27.240	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	366	THR	0	-0.030	-0.019	30.238	0.006	0.006	0.000	0.000	0.000	0.000
260	A	367	LEU	0	0.006	0.004	26.766	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	368	ALA	0	0.026	0.010	30.658	0.006	0.006	0.000	0.000	0.000	0.000
262	A	369	SER	0	-0.004	-0.003	32.543	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	370	ILE	0	0.012	0.022	34.741	0.005	0.005	0.000	0.000	0.000	0.000
264	A	371	SER	0	0.006	-0.022	37.026	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	372	ASN	0	0.003	0.016	39.287	0.003	0.003	0.000	0.000	0.000	0.000
266	A	373	GLY	0	0.034	0.017	41.163	0.001	0.001	0.000	0.000	0.000	0.000
267	A	374	ASN	0	-0.004	-0.002	39.852	0.001	0.001	0.000	0.000	0.000	0.000
268	A	375	GLU	-1	-0.811	-0.870	35.648	-0.069	-0.069	0.000	0.000	0.000	0.000
269	A	376	ILE	0	0.032	0.031	33.728	0.005	0.005	0.000	0.000	0.000	0.000
270	A	377	TYR	0	-0.051	-0.049	33.156	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	378	TYR	0	0.036	0.020	29.822	0.005	0.005	0.000	0.000	0.000	0.000
272	A	379	LEU	0	0.007	0.003	31.837	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	380	MET	0	-0.014	-0.014	26.369	0.007	0.007	0.000	0.000	0.000	0.000
274	A	381	ILE	0	0.017	0.020	31.633	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	382	THR	0	0.004	0.004	32.444	0.008	0.008	0.000	0.000	0.000	0.000
276	A	383	VAL	0	-0.031	-0.017	34.133	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	384	ILE	0	0.022	0.016	35.770	0.007	0.007	0.000	0.000	0.000	0.000
278	A	385	LEU	0	-0.010	-0.014	37.025	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	386	ASP	-1	-0.791	-0.882	40.145	0.049	0.049	0.000	0.000	0.000	0.000
280	A	387	GLU	-1	-0.795	-0.884	40.974	0.070	0.070	0.000	0.000	0.000	0.000
281	A	388	LYS	1	0.855	0.933	43.662	-0.047	-0.047	0.000	0.000	0.000	0.000
282	A	389	THR	0	-0.044	-0.037	46.562	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	390	ASN	0	-0.065	-0.038	45.920	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	391	SER	0	0.003	0.018	45.389	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	392	PHE	0	0.016	-0.014	41.027	0.004	0.004	0.000	0.000	0.000	0.000
286	A	393	GLN	0	0.028	0.015	41.216	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	394	ILE	0	0.020	0.016	38.415	0.004	0.004	0.000	0.000	0.000	0.000
288	A	395	PHE	0	-0.023	0.001	33.827	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	396	SER	0	-0.011	-0.023	34.799	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	397	ILE	0	0.019	0.024	35.252	0.004	0.004	0.000	0.000	0.000	0.000
291	A	398	TYR	0	-0.034	-0.031	30.454	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	399	LYS	1	0.898	0.941	32.332	0.066	0.066	0.000	0.000	0.000	0.000
293	A	400	LEU	0	-0.005	0.013	26.210	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	401	ASN	0	-0.010	-0.024	28.687	0.005	0.005	0.000	0.000	0.000	0.000
295	A	402	THR	0	-0.019	-0.017	24.374	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	403	TYR	0	-0.026	-0.016	25.589	-0.020	-0.020	0.000	0.000	0.000	0.000
297	A	404	PHE	0	-0.032	-0.012	27.653	0.011	0.011	0.000	0.000	0.000	0.000
298	A	405	THR	0	0.034	0.020	29.857	-0.014	-0.014	0.000	0.000	0.000	0.000
299	A	406	LYS	1	0.868	0.915	31.715	0.080	0.080	0.000	0.000	0.000	0.000
300	A	407	SER	0	0.001	-0.011	34.824	0.003	0.003	0.000	0.000	0.000	0.000
301	A	408	THR	0	-0.003	-0.003	37.478	0.003	0.003	0.000	0.000	0.000	0.000
302	A	409	VAL	0	-0.051	-0.012	30.808	0.000	0.000	0.000	0.000	0.000	0.000
303	A	410	ASP	-1	-0.828	-0.922	31.867	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	411	LEU	0	0.003	-0.008	31.236	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	412	ASN	0	-0.096	-0.032	30.974	0.010	0.010	0.000	0.000	0.000	0.000
306	A	413	HIS	0	0.000	-0.003	22.283	0.004	0.004	0.000	0.000	0.000	0.000
307	A	414	LYS	1	0.807	0.893	27.213	-0.057	-0.057	0.000	0.000	0.000	0.000
308	A	415	PRO	0	0.009	0.018	25.052	0.009	0.009	0.000	0.000	0.000	0.000
309	A	416	GLN	0	0.014	0.010	20.955	0.012	0.012	0.000	0.000	0.000	0.000
310	A	417	LEU	0	-0.031	0.000	22.711	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	418	PHE	0	-0.006	-0.010	18.700	0.022	0.022	0.000	0.000	0.000	0.000
312	A	419	ILE	0	0.004	-0.011	21.620	-0.021	-0.021	0.000	0.000	0.000	0.000
313	A	420	PRO	0	0.019	0.017	17.253	0.005	0.005	0.000	0.000	0.000	0.000
314	A	421	ASN	0	0.078	0.035	19.375	0.020	0.020	0.000	0.000	0.000	0.000
315	A	422	ALA	0	-0.044	-0.008	21.921	0.005	0.005	0.000	0.000	0.000	0.000
316	A	423	LEU	0	-0.075	-0.040	19.100	0.000	0.000	0.000	0.000	0.000	0.000
317	A	424	ASP	-1	-0.790	-0.886	19.830	0.286	0.286	0.000	0.000	0.000	0.000
318	A	425	SER	0	-0.051	-0.009	22.263	-0.021	-0.021	0.000	0.000	0.000	0.000
319	A	426	ILE	0	-0.055	-0.028	23.222	-0.019	-0.019	0.000	0.000	0.000	0.000
320	A	427	VAL	0	-0.017	-0.002	23.730	0.003	0.003	0.000	0.000	0.000	0.000
321	A	428	SER	0	0.053	0.028	22.463	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	429	PRO	0	0.034	0.024	24.587	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	430	THR	0	-0.042	-0.020	23.623	-0.016	-0.016	0.000	0.000	0.000	0.000
324	A	431	LEU	0	-0.003	0.013	23.486	0.013	0.013	0.000	0.000	0.000	0.000
325	A	432	SER	0	0.032	0.011	18.689	-0.024	-0.024	0.000	0.000	0.000	0.000
326	A	433	VAL	0	-0.049	-0.020	21.166	0.024	0.024	0.000	0.000	0.000	0.000
327	A	434	TYR	0	0.024	0.011	15.675	-0.034	-0.034	0.000	0.000	0.000	0.000
328	A	435	VAL	0	0.001	-0.011	20.567	0.023	0.023	0.000	0.000	0.000	0.000
329	A	436	LEU	0	-0.019	0.014	17.788	-0.026	-0.026	0.000	0.000	0.000	0.000
330	A	437	PHE	0	-0.003	-0.017	20.966	0.020	0.020	0.000	0.000	0.000	0.000
331	A	438	ASN	0	0.063	0.028	21.239	-0.012	-0.012	0.000	0.000	0.000	0.000
332	A	439	ASN	0	0.004	-0.005	21.136	-0.023	-0.023	0.000	0.000	0.000	0.000
333	A	440	ALA	0	-0.009	-0.012	19.522	-0.036	-0.036	0.000	0.000	0.000	0.000
334	A	441	VAL	0	0.025	0.023	16.108	0.040	0.040	0.000	0.000	0.000	0.000
335	A	442	VAL	0	-0.011	0.005	18.917	-0.031	-0.031	0.000	0.000	0.000	0.000
336	A	443	MET	0	-0.025	-0.004	16.391	0.033	0.033	0.000	0.000	0.000	0.000
337	A	444	THR	0	-0.023	-0.032	20.826	-0.008	-0.008	0.000	0.000	0.000	0.000
338	A	445	GLN	0	0.020	0.023	19.752	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	446	ILE	0	-0.003	0.006	24.504	-0.010	-0.010	0.000	0.000	0.000	0.000
340	A	447	SER	0	0.002	-0.002	27.071	0.010	0.010	0.000	0.000	0.000	0.000
341	A	448	SER	0	-0.032	-0.043	27.479	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	449	LYS	1	0.878	0.937	29.454	-0.034	-0.034	0.000	0.000	0.000	0.000
343	A	450	LEU	0	0.027	0.007	32.201	0.001	0.001	0.000	0.000	0.000	0.000
344	A	451	ASP	-1	-0.806	-0.892	35.259	0.036	0.036	0.000	0.000	0.000	0.000
345	A	452	SER	0	-0.102	-0.048	38.027	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	453	SER	0	0.017	0.019	39.865	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	454	PHE	0	0.012	0.003	38.319	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	455	PRO	0	-0.048	-0.010	36.251	0.001	0.001	0.000	0.000	0.000	0.000
349	A	456	LEU	0	0.025	0.001	30.159	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	457	ARG	1	0.951	0.978	32.324	0.013	0.013	0.000	0.000	0.000	0.000
351	A	458	ARG	1	0.832	0.890	26.924	0.051	0.051	0.000	0.000	0.000	0.000
352	A	459	LYS	1	0.965	0.981	27.895	0.070	0.070	0.000	0.000	0.000	0.000
353	A	460	TRP	0	-0.002	-0.012	18.601	0.006	0.006	0.000	0.000	0.000	0.000
354	A	461	GLU	-1	-0.746	-0.817	24.092	-0.067	-0.067	0.000	0.000	0.000	0.000
355	A	462	ASP	-1	-0.789	-0.897	19.905	-0.257	-0.257	0.000	0.000	0.000	0.000
356	A	463	ILE	0	-0.070	-0.042	20.351	0.028	0.028	0.000	0.000	0.000	0.000
357	A	464	ILE	0	0.044	0.038	13.541	-0.032	-0.032	0.000	0.000	0.000	0.000
358	A	465	ARG	1	0.907	0.943	17.554	0.226	0.226	0.000	0.000	0.000	0.000
359	A	466	PHE	0	0.021	0.019	14.237	-0.054	-0.054	0.000	0.000	0.000	0.000
360	A	467	ASN	0	-0.018	-0.023	17.680	0.038	0.038	0.000	0.000	0.000	0.000
361	A	468	LYS	1	0.866	0.905	19.590	0.216	0.216	0.000	0.000	0.000	0.000
362	A	469	ASP	-1	-0.805	-0.869	19.776	-0.200	-0.200	0.000	0.000	0.000	0.000
363	A	470	VAL	0	-0.042	-0.022	15.147	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	471	GLU	-1	-0.819	-0.904	17.754	0.007	0.007	0.000	0.000	0.000	0.000
365	A	472	ILE	0	-0.031	-0.022	16.379	0.021	0.021	0.000	0.000	0.000	0.000
366	A	473	ILE	0	-0.006	-0.005	15.974	0.008	0.008	0.000	0.000	0.000	0.000
367	A	474	GLY	0	0.009	-0.006	16.310	0.029	0.029	0.000	0.000	0.000	0.000
368	A	475	SER	0	-0.031	-0.005	15.193	-0.027	-0.027	0.000	0.000	0.000	0.000
369	A	476	GLY	0	0.057	0.034	15.301	0.029	0.029	0.000	0.000	0.000	0.000
370	A	477	TYR	0	-0.100	-0.065	14.866	-0.026	-0.026	0.000	0.000	0.000	0.000
371	A	478	SER	0	-0.006	-0.018	12.899	0.010	0.010	0.000	0.000	0.000	0.000
372	A	479	THR	0	0.002	-0.013	15.286	-0.029	-0.029	0.000	0.000	0.000	0.000
373	A	480	ASP	-1	-0.802	-0.842	11.710	0.449	0.449	0.000	0.000	0.000	0.000
374	A	481	SER	0	-0.053	-0.043	11.783	-0.088	-0.088	0.000	0.000	0.000	0.000
375	A	482	ILE	0	-0.034	-0.025	13.696	0.039	0.039	0.000	0.000	0.000	0.000
376	A	483	TYR	0	-0.007	-0.013	8.088	0.034	0.034	0.000	0.000	0.000	0.000
377	A	484	VAL	0	0.026	0.004	11.288	-0.031	-0.031	0.000	0.000	0.000	0.000
378	A	485	ILE	0	-0.006	0.018	11.370	-0.009	-0.009	0.000	0.000	0.000	0.000
379	A	486	CYS	0	-0.014	-0.007	12.280	-0.067	-0.067	0.000	0.000	0.000	0.000
380	A	487	LYS	1	0.851	0.916	13.061	0.038	0.038	0.000	0.000	0.000	0.000
381	A	488	ASP	-1	-0.818	-0.905	14.823	-0.045	-0.045	0.000	0.000	0.000	0.000
382	A	489	MET	0	-0.058	-0.028	10.777	-0.086	-0.086	0.000	0.000	0.000	0.000
383	A	490	GLY	0	0.006	-0.003	8.375	-0.100	-0.100	0.000	0.000	0.000	0.000
384	A	491	VAL	0	-0.003	0.005	7.553	-0.082	-0.082	0.000	0.000	0.000	0.000
385	A	492	LEU	0	-0.016	-0.013	6.924	-0.092	-0.092	0.000	0.000	0.000	0.000
386	A	493	LYS	1	0.847	0.924	6.893	-0.427	-0.427	0.000	0.000	0.000	0.000
387	A	494	ILE	0	0.009	-0.006	8.595	-0.255	-0.255	0.000	0.000	0.000	0.000
388	A	495	ALA	0	0.020	0.019	11.321	0.117	0.117	0.000	0.000	0.000	0.000
389	A	496	SER	0	0.034	-0.006	12.950	-0.081	-0.081	0.000	0.000	0.000	0.000
390	A	497	HIS	0	-0.045	-0.005	12.524	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:63:THR)