FMO DATABASE

FMODB ID: 4LLJN

Calculation Name: 3Q98-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q98

Chain ID: A

ChEMBL ID:

UniProt ID: Q46803

Base Structure: X-ray

Registration Date: 2023-09-27

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	389
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6784204.146875
FMO2-HF: Nuclear repulsion	6629088.428099
FMO2-HF: Total energy	-155115.718775
FMO2-MP2: Total energy	-155559.843698

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:1:MET)

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

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.
-25.296	-21.527	13.968	-5.52	-12.217	-0.001

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.060 / q_NPA : 0.044

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	3	LYS	1	0.949	0.960	2.306	-6.813	-9.251	10.071	-2.806	-4.827	0.017
4	A	4	THR	0	0.078	0.042	2.535	-7.733	-5.817	2.090	-0.614	-3.392	-0.012
5	A	5	VAL	0	0.034	0.013	2.721	-1.670	-0.320	0.364	-0.590	-1.124	0.002
6	A	6	ASN	0	-0.008	-0.017	5.190	-1.166	-0.994	-0.001	-0.007	-0.164	0.000
7	A	7	GLU	-1	-0.984	-0.991	6.628	-0.345	-0.345	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.036	0.029	5.901	-0.147	-0.147	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.028	0.003	9.233	-0.118	-0.118	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.886	0.940	11.245	-0.856	-0.856	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.860	-0.914	12.424	0.041	0.041	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.023	-0.004	11.334	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.054	-0.040	14.968	-0.074	-0.074	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.133	-0.065	17.113	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.027	0.006	16.675	-0.044	-0.044	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.050	-0.022	20.237	0.026	0.026	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.034	-0.027	21.558	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	18	HIS	0	0.004	-0.005	23.638	0.015	0.015	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.020	-0.011	20.949	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.016	0.008	23.760	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.955	-0.985	25.286	0.117	0.117	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.809	0.909	26.840	-0.062	-0.062	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.784	-0.875	27.342	0.066	0.066	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.005	-0.001	21.890	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.020	-0.010	26.328	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.052	0.026	28.882	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.012	0.002	24.335	0.009	0.009	0.000	0.000	0.000	0.000
28	A	28	TRP	0	0.026	-0.003	26.707	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.907	-0.950	29.273	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.036	-0.016	24.849	0.025	0.025	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.040	0.010	25.605	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.025	-0.013	23.840	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.796	-0.899	21.125	0.057	0.057	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.773	-0.872	20.150	0.078	0.078	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.054	-0.030	20.284	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.986	0.981	17.392	0.030	0.030	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.053	0.029	15.842	0.012	0.012	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.023	-0.010	15.206	0.034	0.034	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.009	-0.009	14.749	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.774	-0.865	11.449	-0.133	-0.133	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.017	-0.010	10.267	0.092	0.092	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.012	0.005	10.745	0.098	0.098	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.002	-0.013	8.254	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.009	0.005	6.127	-0.119	-0.119	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.009	-0.003	6.378	0.608	0.608	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.911	0.966	7.900	1.040	1.040	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.018	-0.013	2.344	-0.909	-0.591	0.840	-0.431	-0.726	0.001
48	A	48	LEU	0	0.021	0.008	3.280	-0.960	-0.011	0.060	-0.420	-0.589	-0.003
49	A	49	ARG	1	0.919	0.973	5.147	-0.554	-0.517	-0.001	-0.001	-0.034	0.000
50	A	50	ALA	0	-0.080	-0.045	4.365	-0.042	0.007	-0.001	-0.004	-0.044	0.000
51	A	51	GLU	-1	-0.928	-0.958	2.692	-6.091	-4.680	0.547	-0.646	-1.313	-0.006
52	A	52	ASN	0	-0.065	-0.033	5.134	0.595	0.600	-0.001	-0.001	-0.004	0.000
53	A	53	ILE	0	0.063	0.040	5.307	0.140	0.140	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.099	-0.055	8.456	-0.079	-0.079	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.046	0.005	10.498	0.187	0.187	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.879	0.952	12.252	-0.284	-0.284	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.011	0.005	15.532	0.044	0.044	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.005	0.010	17.930	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.004	-0.037	21.227	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.093	-0.038	23.279	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.131	0.074	25.405	0.015	0.015	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.037	-0.027	26.062	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.019	0.002	25.666	0.011	0.011	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.006	-0.005	26.635	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.015	-0.016	28.507	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.024	0.005	30.246	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.019	-0.022	29.898	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.893	0.957	34.716	0.021	0.021	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.654	-0.816	35.266	-0.059	-0.059	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.023	0.001	37.551	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.067	-0.041	36.913	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.026	-0.018	32.557	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.807	0.883	30.902	0.133	0.133	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.020	0.011	25.938	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.969	0.987	25.866	0.078	0.078	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.045	0.001	22.405	0.013	0.013	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.015	0.022	20.282	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.067	0.023	20.180	0.011	0.011	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.041	0.016	21.716	0.019	0.019	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.042	-0.031	17.602	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.002	-0.002	17.082	0.018	0.018	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.008	0.009	17.972	0.041	0.041	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.044	-0.015	18.401	0.022	0.022	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.041	-0.022	11.981	0.018	0.018	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.032	0.022	14.965	0.070	0.070	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.056	-0.021	17.090	0.032	0.032	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.020	0.013	19.727	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.027	-0.015	22.563	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.024	-0.017	25.200	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.015	-0.010	26.749	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.919	-0.953	30.519	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.024	0.005	32.432	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.965	-0.983	35.655	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	101	HIS	0	0.108	0.053	40.244	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	102	GLY	0	-0.033	-0.029	42.158	0.002	0.002	0.000	0.000	0.000	0.000
96	A	103	GLU	-1	-0.905	-0.966	43.208	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	104	THR	0	-0.021	-0.003	44.320	0.002	0.002	0.000	0.000	0.000	0.000
98	A	105	VAL	0	0.011	0.020	38.576	0.003	0.003	0.000	0.000	0.000	0.000
99	A	106	ARG	1	0.955	0.970	39.800	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	107	GLU	-1	-0.853	-0.941	40.702	0.024	0.024	0.000	0.000	0.000	0.000
101	A	108	THR	0	-0.009	-0.006	38.069	0.002	0.002	0.000	0.000	0.000	0.000
102	A	109	ALA	0	0.015	0.012	36.306	0.002	0.002	0.000	0.000	0.000	0.000
103	A	110	ASN	0	-0.004	0.006	36.207	0.010	0.010	0.000	0.000	0.000	0.000
104	A	111	MET	0	-0.038	-0.005	37.731	0.003	0.003	0.000	0.000	0.000	0.000
105	A	112	ILE	0	-0.030	-0.013	33.703	0.001	0.001	0.000	0.000	0.000	0.000
106	A	113	SER	0	0.014	-0.034	33.038	0.004	0.004	0.000	0.000	0.000	0.000
107	A	114	PHE	0	-0.012	-0.001	33.195	0.009	0.009	0.000	0.000	0.000	0.000
108	A	115	CYS	0	-0.024	-0.015	31.473	0.008	0.008	0.000	0.000	0.000	0.000
109	A	116	ALA	0	0.008	0.025	29.181	0.003	0.003	0.000	0.000	0.000	0.000
110	A	117	ASP	-1	-0.827	-0.930	24.997	0.150	0.150	0.000	0.000	0.000	0.000
111	A	118	ALA	0	-0.051	-0.037	24.294	0.007	0.007	0.000	0.000	0.000	0.000
112	A	119	ILE	0	0.030	0.029	26.445	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	120	GLY	0	0.009	0.015	27.356	0.001	0.001	0.000	0.000	0.000	0.000
114	A	121	ILE	0	-0.005	-0.006	28.081	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	122	ARG	1	0.810	0.904	30.319	0.059	0.059	0.000	0.000	0.000	0.000
116	A	123	ASP	-1	-0.857	-0.963	31.796	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	124	ASP	-1	-0.800	-0.900	35.010	-0.067	-0.067	0.000	0.000	0.000	0.000
118	A	125	MET	0	-0.132	-0.051	37.133	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	126	TYR	0	-0.013	0.000	36.645	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	127	LEU	0	0.025	-0.003	41.709	0.001	0.001	0.000	0.000	0.000	0.000
121	A	128	GLY	0	0.029	0.033	42.742	0.002	0.002	0.000	0.000	0.000	0.000
122	A	129	ALA	0	-0.052	-0.035	42.470	0.002	0.002	0.000	0.000	0.000	0.000
123	A	130	GLY	0	0.055	0.019	39.898	0.000	0.000	0.000	0.000	0.000	0.000
124	A	131	ASN	0	-0.018	-0.012	32.590	0.007	0.007	0.000	0.000	0.000	0.000
125	A	132	ALA	0	0.080	0.050	36.638	0.005	0.005	0.000	0.000	0.000	0.000
126	A	133	TYR	0	0.039	0.012	35.937	0.004	0.004	0.000	0.000	0.000	0.000
127	A	134	MET	0	0.023	0.001	31.805	0.006	0.006	0.000	0.000	0.000	0.000
128	A	135	ARG	1	0.890	0.944	33.847	0.005	0.005	0.000	0.000	0.000	0.000
129	A	136	GLU	-1	-0.937	-0.956	36.166	0.021	0.021	0.000	0.000	0.000	0.000
130	A	137	VAL	0	-0.022	-0.011	33.639	0.005	0.005	0.000	0.000	0.000	0.000
131	A	138	GLY	0	0.012	0.006	33.497	0.006	0.006	0.000	0.000	0.000	0.000
132	A	139	ALA	0	0.032	0.016	34.283	0.007	0.007	0.000	0.000	0.000	0.000
133	A	140	ALA	0	-0.017	-0.006	37.532	0.004	0.004	0.000	0.000	0.000	0.000
134	A	141	LEU	0	-0.040	-0.026	31.618	0.005	0.005	0.000	0.000	0.000	0.000
135	A	142	ASP	-1	-0.869	-0.930	33.839	0.075	0.075	0.000	0.000	0.000	0.000
136	A	143	ASP	-1	-0.944	-0.969	35.932	0.055	0.055	0.000	0.000	0.000	0.000
137	A	144	GLY	0	0.084	0.030	38.282	0.002	0.002	0.000	0.000	0.000	0.000
138	A	145	TYR	0	-0.064	-0.021	32.329	0.005	0.005	0.000	0.000	0.000	0.000
139	A	146	LYS	1	0.912	0.961	36.246	-0.069	-0.069	0.000	0.000	0.000	0.000
140	A	147	GLN	0	-0.082	-0.039	38.563	0.004	0.004	0.000	0.000	0.000	0.000
141	A	148	GLY	0	-0.051	-0.017	38.684	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	149	VAL	0	-0.040	-0.005	38.986	0.000	0.000	0.000	0.000	0.000	0.000
143	A	150	LEU	0	-0.076	-0.041	34.338	0.000	0.000	0.000	0.000	0.000	0.000
144	A	151	PRO	0	0.018	0.007	32.737	0.003	0.003	0.000	0.000	0.000	0.000
145	A	152	GLN	0	-0.041	-0.009	28.730	0.018	0.018	0.000	0.000	0.000	0.000
146	A	153	ARG	1	0.780	0.862	29.787	-0.083	-0.083	0.000	0.000	0.000	0.000
147	A	154	PRO	0	-0.051	-0.019	28.240	0.013	0.013	0.000	0.000	0.000	0.000
148	A	155	ALA	0	-0.018	-0.010	24.388	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	156	LEU	0	-0.004	0.008	26.326	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	157	VAL	0	-0.027	-0.024	23.284	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	158	ASN	0	0.032	-0.010	26.091	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	159	LEU	0	-0.089	-0.056	24.967	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	160	GLN	0	-0.017	-0.010	27.457	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	161	CYS	0	-0.042	0.037	30.019	0.006	0.006	0.000	0.000	0.000	0.000
155	A	162	ASP	-1	-0.811	-0.889	33.229	-0.043	-0.043	0.000	0.000	0.000	0.000
156	A	163	ILE	0	-0.017	-0.013	33.545	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	164	ASP	-1	-0.760	-0.905	28.453	-0.076	-0.076	0.000	0.000	0.000	0.000
158	A	165	HIS	0	0.022	-0.008	26.098	0.008	0.008	0.000	0.000	0.000	0.000
159	A	166	PRO	0	0.025	0.022	24.500	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	167	THR	0	0.019	0.008	21.938	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	168	GLN	0	-0.035	-0.021	21.301	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	169	SER	0	0.044	0.015	22.284	-0.024	-0.024	0.000	0.000	0.000	0.000
163	A	170	MET	0	0.026	0.010	18.961	-0.022	-0.022	0.000	0.000	0.000	0.000
164	A	171	ALA	0	-0.051	-0.013	17.486	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	172	ASP	-1	-0.717	-0.859	17.910	-0.296	-0.296	0.000	0.000	0.000	0.000
166	A	173	LEU	0	-0.010	-0.002	18.638	-0.034	-0.034	0.000	0.000	0.000	0.000
167	A	174	ALA	0	-0.006	-0.012	14.067	-0.030	-0.030	0.000	0.000	0.000	0.000
168	A	175	TRP	0	0.011	0.012	14.660	-0.128	-0.128	0.000	0.000	0.000	0.000
169	A	176	LEU	0	0.018	0.012	16.415	-0.064	-0.064	0.000	0.000	0.000	0.000
170	A	177	ARG	1	0.829	0.888	12.705	0.317	0.317	0.000	0.000	0.000	0.000
171	A	178	GLU	-1	-0.916	-0.959	11.512	-1.223	-1.223	0.000	0.000	0.000	0.000
172	A	179	HIS	0	-0.059	-0.029	13.648	-0.087	-0.087	0.000	0.000	0.000	0.000
173	A	180	PHE	0	0.014	-0.007	16.741	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	181	GLY	0	0.007	0.027	13.670	0.040	0.040	0.000	0.000	0.000	0.000
175	A	182	SER	0	-0.015	-0.021	13.530	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	183	LEU	0	0.038	0.006	15.866	0.024	0.024	0.000	0.000	0.000	0.000
177	A	184	GLU	-1	-0.882	-0.948	18.675	-0.131	-0.131	0.000	0.000	0.000	0.000
178	A	185	ASN	0	-0.062	-0.032	17.395	0.064	0.064	0.000	0.000	0.000	0.000
179	A	186	LEU	0	-0.035	-0.021	19.783	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	187	LYS	1	0.907	0.966	22.651	0.153	0.153	0.000	0.000	0.000	0.000
181	A	188	GLY	0	-0.013	0.000	25.544	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	189	LYS	1	0.857	0.954	22.945	0.301	0.301	0.000	0.000	0.000	0.000
183	A	190	LYS	1	0.873	0.942	27.179	0.163	0.163	0.000	0.000	0.000	0.000
184	A	191	ILE	0	-0.022	-0.013	25.783	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	192	ALA	0	0.001	0.001	29.297	0.018	0.018	0.000	0.000	0.000	0.000
186	A	193	MET	0	-0.042	0.001	30.696	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	194	THR	0	-0.015	-0.029	32.130	0.009	0.009	0.000	0.000	0.000	0.000
188	A	195	TRP	0	-0.048	-0.022	34.500	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	196	ALA	0	0.035	0.011	35.546	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	197	TYR	0	0.001	0.005	37.426	0.008	0.008	0.000	0.000	0.000	0.000
191	A	198	SER	0	-0.012	-0.050	37.521	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	199	PRO	0	-0.058	-0.024	39.129	0.006	0.006	0.000	0.000	0.000	0.000
193	A	200	SER	0	-0.061	-0.024	38.602	0.004	0.004	0.000	0.000	0.000	0.000
194	A	201	TYR	0	0.022	-0.001	40.121	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	202	GLY	0	0.023	0.001	40.984	0.000	0.000	0.000	0.000	0.000	0.000
196	A	203	LYS	1	0.893	0.960	34.105	0.123	0.123	0.000	0.000	0.000	0.000
197	A	204	PRO	0	0.062	0.029	34.187	0.001	0.001	0.000	0.000	0.000	0.000
198	A	205	LEU	0	-0.008	0.004	34.936	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	206	SER	0	-0.017	-0.036	31.444	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	207	VAL	0	0.000	0.003	28.039	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	208	PRO	0	0.050	0.030	29.729	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	209	GLN	0	0.005	-0.008	31.789	0.001	0.001	0.000	0.000	0.000	0.000
203	A	210	GLY	0	0.059	0.023	28.603	0.003	0.003	0.000	0.000	0.000	0.000
204	A	211	ILE	0	-0.054	-0.028	25.648	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	212	ILE	0	-0.008	-0.005	28.113	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	213	GLY	0	0.004	0.029	30.354	0.004	0.004	0.000	0.000	0.000	0.000
207	A	214	LEU	0	-0.027	-0.013	22.111	0.009	0.009	0.000	0.000	0.000	0.000
208	A	215	MET	0	0.015	-0.003	22.408	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	216	THR	0	-0.005	-0.019	26.358	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	217	ARG	1	0.817	0.912	26.059	0.053	0.053	0.000	0.000	0.000	0.000
211	A	218	PHE	0	-0.057	-0.042	21.266	0.008	0.008	0.000	0.000	0.000	0.000
212	A	219	GLY	0	0.051	0.039	25.251	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	220	MET	0	-0.047	-0.013	24.652	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	221	ASP	-1	-0.835	-0.902	28.107	-0.125	-0.125	0.000	0.000	0.000	0.000
215	A	222	VAL	0	-0.018	-0.007	29.434	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	223	THR	0	-0.030	-0.024	31.936	0.014	0.014	0.000	0.000	0.000	0.000
217	A	224	LEU	0	-0.009	0.006	34.065	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	225	ALA	0	-0.004	-0.005	36.006	0.006	0.006	0.000	0.000	0.000	0.000
219	A	226	HIS	0	-0.013	-0.027	38.000	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	227	PRO	0	-0.001	0.013	40.611	0.003	0.003	0.000	0.000	0.000	0.000
221	A	228	GLU	-1	-0.937	-0.970	44.096	-0.059	-0.059	0.000	0.000	0.000	0.000
222	A	229	GLY	0	0.072	0.042	46.456	0.000	0.000	0.000	0.000	0.000	0.000
223	A	230	TYR	0	-0.103	-0.088	41.192	0.002	0.002	0.000	0.000	0.000	0.000
224	A	231	ASP	-1	-0.887	-0.937	40.892	-0.069	-0.069	0.000	0.000	0.000	0.000
225	A	232	LEU	0	-0.022	-0.016	35.373	0.001	0.001	0.000	0.000	0.000	0.000
226	A	233	ILE	0	0.004	-0.003	37.989	0.004	0.004	0.000	0.000	0.000	0.000
227	A	234	PRO	0	0.010	-0.004	39.318	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	235	ASP	-1	-0.857	-0.934	39.010	-0.031	-0.031	0.000	0.000	0.000	0.000
229	A	236	VAL	0	-0.050	-0.017	33.790	0.000	0.000	0.000	0.000	0.000	0.000
230	A	237	VAL	0	0.000	0.003	35.715	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	238	GLU	-1	-0.888	-0.953	37.572	-0.045	-0.045	0.000	0.000	0.000	0.000
232	A	239	VAL	0	-0.024	-0.002	32.791	0.001	0.001	0.000	0.000	0.000	0.000
233	A	240	ALA	0	0.008	0.017	33.033	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	241	LYS	1	0.909	0.956	34.098	0.051	0.051	0.000	0.000	0.000	0.000
235	A	242	ASN	0	-0.041	-0.032	36.393	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	243	ASN	0	-0.050	-0.025	30.681	0.012	0.012	0.000	0.000	0.000	0.000
237	A	244	ALA	0	0.019	0.018	31.907	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	245	LYS	1	0.946	0.966	33.028	0.038	0.038	0.000	0.000	0.000	0.000
239	A	246	ALA	0	-0.062	-0.020	32.613	0.002	0.002	0.000	0.000	0.000	0.000
240	A	247	SER	0	-0.060	-0.027	28.187	0.000	0.000	0.000	0.000	0.000	0.000
241	A	248	GLY	0	-0.027	-0.005	29.520	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	249	GLY	0	0.022	0.028	30.981	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	250	SER	0	-0.112	-0.070	31.664	0.011	0.011	0.000	0.000	0.000	0.000
244	A	251	PHE	0	0.028	-0.002	33.260	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	252	ARG	1	0.913	0.972	35.554	0.096	0.096	0.000	0.000	0.000	0.000
246	A	253	GLN	0	0.029	0.010	37.475	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	254	VAL	0	-0.024	-0.018	39.911	0.005	0.005	0.000	0.000	0.000	0.000
248	A	255	THR	0	0.005	-0.011	41.623	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	256	SER	0	0.000	0.002	42.401	0.000	0.000	0.000	0.000	0.000	0.000
250	A	257	MET	0	0.047	0.037	36.393	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	258	GLU	-1	-0.807	-0.927	38.244	-0.123	-0.123	0.000	0.000	0.000	0.000
252	A	259	GLU	-1	-0.994	-0.997	39.263	-0.105	-0.105	0.000	0.000	0.000	0.000
253	A	260	ALA	0	-0.049	-0.026	35.757	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	261	PHE	0	0.028	-0.016	33.825	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	262	LYS	1	0.963	0.998	34.769	0.112	0.112	0.000	0.000	0.000	0.000
256	A	263	ASP	-1	-0.916	-0.946	34.068	-0.148	-0.148	0.000	0.000	0.000	0.000
257	A	264	ALA	0	-0.064	-0.021	31.170	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	265	ASP	-1	-0.794	-0.898	26.229	-0.252	-0.252	0.000	0.000	0.000	0.000
259	A	266	ILE	0	-0.039	-0.018	24.175	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	267	VAL	0	0.024	0.021	27.339	0.023	0.023	0.000	0.000	0.000	0.000
261	A	268	TYR	0	-0.031	-0.043	25.052	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	269	PRO	0	-0.015	0.002	29.340	0.016	0.016	0.000	0.000	0.000	0.000
263	A	270	LYS	1	0.794	0.810	27.810	0.165	0.165	0.000	0.000	0.000	0.000
264	A	271	SER	0	-0.080	-0.034	33.203	0.011	0.011	0.000	0.000	0.000	0.000
265	A	272	TRP	0	-0.063	-0.047	34.799	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	273	ALA	0	0.001	0.011	37.537	0.001	0.001	0.000	0.000	0.000	0.000
267	A	274	PRO	0	0.071	0.029	40.492	0.000	0.000	0.000	0.000	0.000	0.000
268	A	275	TYR	0	0.027	0.002	41.142	0.004	0.004	0.000	0.000	0.000	0.000
269	A	276	LYS	1	0.933	0.970	42.758	0.043	0.043	0.000	0.000	0.000	0.000
270	A	277	VAL	0	0.078	0.045	44.226	0.002	0.002	0.000	0.000	0.000	0.000
271	A	278	MET	0	-0.034	-0.008	38.601	0.001	0.001	0.000	0.000	0.000	0.000
272	A	279	GLU	-1	-0.887	-0.936	43.191	-0.032	-0.032	0.000	0.000	0.000	0.000
273	A	280	GLU	-1	-0.885	-0.947	45.650	-0.039	-0.039	0.000	0.000	0.000	0.000
274	A	281	ARG	1	0.850	0.912	39.606	0.057	0.057	0.000	0.000	0.000	0.000
275	A	282	THR	0	0.007	-0.009	43.163	0.002	0.002	0.000	0.000	0.000	0.000
276	A	283	GLU	-1	-0.993	-0.994	45.227	-0.025	-0.025	0.000	0.000	0.000	0.000
277	A	284	LEU	0	0.017	0.002	48.180	0.002	0.002	0.000	0.000	0.000	0.000
278	A	285	LEU	0	-0.050	-0.022	42.648	0.000	0.000	0.000	0.000	0.000	0.000
279	A	286	ARG	1	0.889	0.948	45.961	0.022	0.022	0.000	0.000	0.000	0.000
280	A	287	ALA	0	-0.023	0.000	48.233	0.002	0.002	0.000	0.000	0.000	0.000
281	A	288	ASN	0	-0.055	-0.020	49.888	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	289	ASP	-1	-0.815	-0.891	51.275	-0.031	-0.031	0.000	0.000	0.000	0.000
283	A	290	HIS	0	0.015	-0.017	49.681	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	291	GLU	-1	-0.997	-1.000	51.995	-0.034	-0.034	0.000	0.000	0.000	0.000
285	A	292	GLY	0	0.043	0.020	53.744	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	293	LEU	0	0.022	0.012	46.771	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	294	LYS	1	0.938	0.976	50.008	0.042	0.042	0.000	0.000	0.000	0.000
288	A	295	ALA	0	-0.060	-0.019	51.229	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	296	LEU	0	0.048	0.023	47.261	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	297	GLU	-1	-0.937	-0.973	46.540	-0.066	-0.066	0.000	0.000	0.000	0.000
291	A	298	LYS	1	0.929	0.956	48.318	0.046	0.046	0.000	0.000	0.000	0.000
292	A	299	GLN	0	-0.049	-0.017	51.107	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	300	CYS	0	0.035	0.025	45.913	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	301	LEU	0	0.001	0.002	44.982	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	302	ALA	0	-0.054	-0.022	47.544	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	303	GLN	0	-0.006	0.004	47.574	0.000	0.000	0.000	0.000	0.000	0.000
297	A	304	ASN	0	0.040	0.020	43.492	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	305	ALA	0	0.002	0.004	45.528	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	306	GLN	0	-0.038	-0.021	47.498	0.000	0.000	0.000	0.000	0.000	0.000
300	A	307	HIS	1	0.866	0.933	44.130	0.080	0.080	0.000	0.000	0.000	0.000
301	A	308	LYS	1	0.953	0.981	43.415	0.082	0.082	0.000	0.000	0.000	0.000
302	A	309	ASP	-1	-0.915	-0.956	42.832	-0.111	-0.111	0.000	0.000	0.000	0.000
303	A	310	TRP	0	-0.018	0.018	39.010	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	311	HIS	0	0.026	0.027	38.089	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	312	CYS	0	0.012	0.000	33.320	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	313	THR	0	0.014	0.001	35.502	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	314	GLU	-1	-0.803	-0.927	35.303	-0.188	-0.188	0.000	0.000	0.000	0.000
308	A	315	GLU	-1	-0.869	-0.933	36.721	-0.153	-0.153	0.000	0.000	0.000	0.000
309	A	316	MET	0	-0.062	-0.024	36.799	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	317	MET	0	-0.021	-0.020	29.892	0.000	0.000	0.000	0.000	0.000	0.000
311	A	318	GLU	-1	-0.927	-0.943	34.101	-0.171	-0.171	0.000	0.000	0.000	0.000
312	A	319	LEU	0	-0.058	-0.025	36.372	0.004	0.004	0.000	0.000	0.000	0.000
313	A	320	THR	0	-0.080	-0.039	31.776	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	321	ARG	1	0.913	0.947	29.075	0.216	0.216	0.000	0.000	0.000	0.000
315	A	322	ASP	-1	-0.956	-0.978	29.508	-0.260	-0.260	0.000	0.000	0.000	0.000
316	A	323	GLY	0	-0.034	-0.003	31.842	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	324	GLU	-1	-1.013	-1.011	27.614	-0.293	-0.293	0.000	0.000	0.000	0.000
318	A	325	ALA	0	-0.027	0.002	27.157	-0.024	-0.024	0.000	0.000	0.000	0.000
319	A	326	LEU	0	-0.049	-0.023	21.307	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	327	TYR	0	0.016	0.004	25.311	0.024	0.024	0.000	0.000	0.000	0.000
321	A	328	MET	0	-0.079	-0.039	21.852	-0.032	-0.032	0.000	0.000	0.000	0.000
322	A	329	HIS	0	0.003	-0.025	25.033	0.019	0.019	0.000	0.000	0.000	0.000
323	A	330	CYM	-1	-0.867	-0.834	24.699	-0.188	-0.188	0.000	0.000	0.000	0.000
324	A	331	LEU	0	-0.075	0.017	22.703	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	332	PRO	0	-0.013	-0.042	26.537	0.011	0.011	0.000	0.000	0.000	0.000
326	A	333	ALA	0	0.083	0.043	29.023	0.009	0.009	0.000	0.000	0.000	0.000
327	A	334	ASP	-1	-0.811	-0.872	31.038	-0.124	-0.124	0.000	0.000	0.000	0.000
328	A	335	ILE	0	0.056	0.026	30.522	0.000	0.000	0.000	0.000	0.000	0.000
329	A	336	SER	0	0.014	-0.026	34.899	0.010	0.010	0.000	0.000	0.000	0.000
330	A	337	GLY	0	-0.036	-0.010	37.955	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	338	VAL	0	0.003	0.017	33.850	0.000	0.000	0.000	0.000	0.000	0.000
332	A	339	SER	0	-0.051	-0.023	33.926	0.003	0.003	0.000	0.000	0.000	0.000
333	A	340	CYS	0	-0.100	-0.033	36.682	0.010	0.010	0.000	0.000	0.000	0.000
334	A	341	LYS	1	0.958	0.980	40.031	0.091	0.091	0.000	0.000	0.000	0.000
335	A	342	GLU	-1	-0.872	-0.944	41.491	-0.100	-0.100	0.000	0.000	0.000	0.000
336	A	343	GLY	0	0.006	-0.027	37.853	0.005	0.005	0.000	0.000	0.000	0.000
337	A	344	GLU	-1	-0.795	-0.894	33.702	-0.146	-0.146	0.000	0.000	0.000	0.000
338	A	345	VAL	0	-0.047	-0.009	31.594	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	346	THR	0	0.029	0.015	34.778	0.002	0.002	0.000	0.000	0.000	0.000
340	A	347	GLU	-1	-0.906	-0.973	33.796	-0.184	-0.184	0.000	0.000	0.000	0.000
341	A	348	GLY	0	0.019	0.020	32.711	-0.014	-0.014	0.000	0.000	0.000	0.000
342	A	349	VAL	0	0.020	0.014	30.922	-0.019	-0.019	0.000	0.000	0.000	0.000
343	A	350	PHE	0	0.015	-0.005	26.571	-0.024	-0.024	0.000	0.000	0.000	0.000
344	A	351	GLU	-1	-0.944	-0.977	27.860	-0.312	-0.312	0.000	0.000	0.000	0.000
345	A	352	LYS	1	0.931	0.966	27.287	0.241	0.241	0.000	0.000	0.000	0.000
346	A	353	TYR	0	-0.003	-0.009	24.909	-0.031	-0.031	0.000	0.000	0.000	0.000
347	A	354	ARG	1	0.960	1.005	23.700	0.335	0.335	0.000	0.000	0.000	0.000
348	A	355	ILE	0	-0.024	-0.024	18.647	-0.021	-0.021	0.000	0.000	0.000	0.000
349	A	356	ALA	0	0.003	0.006	19.412	-0.050	-0.050	0.000	0.000	0.000	0.000
350	A	357	THR	0	0.054	0.028	20.096	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	358	TYR	0	-0.030	-0.020	19.265	0.009	0.009	0.000	0.000	0.000	0.000
352	A	359	LYS	1	0.924	0.964	14.496	0.914	0.914	0.000	0.000	0.000	0.000
353	A	360	GLU	-1	-0.799	-0.880	16.252	-0.333	-0.333	0.000	0.000	0.000	0.000
354	A	361	ALA	0	0.008	0.002	18.306	0.025	0.025	0.000	0.000	0.000	0.000
355	A	362	SER	0	-0.137	-0.094	14.379	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	363	TRP	0	0.041	-0.009	9.854	0.064	0.064	0.000	0.000	0.000	0.000
357	A	364	LYS	1	0.917	0.976	15.159	0.245	0.245	0.000	0.000	0.000	0.000
358	A	365	PRO	0	-0.052	-0.023	15.257	0.047	0.047	0.000	0.000	0.000	0.000
359	A	366	TYR	0	0.016	0.006	10.594	0.045	0.045	0.000	0.000	0.000	0.000
360	A	367	ILE	0	0.038	0.029	14.059	0.069	0.069	0.000	0.000	0.000	0.000
361	A	368	ILE	0	-0.006	-0.005	16.493	0.042	0.042	0.000	0.000	0.000	0.000
362	A	369	ALA	0	0.001	-0.005	15.052	0.028	0.028	0.000	0.000	0.000	0.000
363	A	370	ALA	0	0.035	0.021	14.313	0.054	0.054	0.000	0.000	0.000	0.000
364	A	371	MET	0	-0.055	-0.020	16.050	0.024	0.024	0.000	0.000	0.000	0.000
365	A	372	ILE	0	0.009	0.005	19.613	0.014	0.014	0.000	0.000	0.000	0.000
366	A	373	LEU	0	-0.003	-0.012	14.561	0.015	0.015	0.000	0.000	0.000	0.000
367	A	374	SER	0	-0.023	-0.016	17.826	0.023	0.023	0.000	0.000	0.000	0.000
368	A	375	ARG	1	0.917	0.989	19.854	-0.110	-0.110	0.000	0.000	0.000	0.000
369	A	376	LYS	1	0.844	0.929	21.369	-0.152	-0.152	0.000	0.000	0.000	0.000
370	A	377	TYR	0	-0.008	-0.002	19.227	0.019	0.019	0.000	0.000	0.000	0.000
371	A	378	ALA	0	0.058	0.026	20.812	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	379	LYS	1	0.924	0.959	19.082	-0.290	-0.290	0.000	0.000	0.000	0.000
373	A	380	PRO	0	0.037	0.019	15.458	0.055	0.055	0.000	0.000	0.000	0.000
374	A	381	GLY	0	0.050	0.028	13.451	0.080	0.080	0.000	0.000	0.000	0.000
375	A	382	ALA	0	0.005	0.001	13.703	0.127	0.127	0.000	0.000	0.000	0.000
376	A	383	LEU	0	0.003	0.011	14.543	0.069	0.069	0.000	0.000	0.000	0.000
377	A	384	LEU	0	0.010	-0.003	9.840	0.067	0.067	0.000	0.000	0.000	0.000
378	A	385	GLU	-1	-0.902	-0.953	10.476	1.334	1.334	0.000	0.000	0.000	0.000
379	A	386	GLN	0	-0.060	-0.032	11.928	0.095	0.095	0.000	0.000	0.000	0.000
380	A	387	LEU	0	0.002	0.001	10.743	0.018	0.018	0.000	0.000	0.000	0.000
381	A	388	LEU	0	-0.046	-0.020	5.507	0.172	0.172	0.000	0.000	0.000	0.000
382	A	389	LYS	1	0.831	0.913	8.744	-1.180	-1.180	0.000	0.000	0.000	0.000
383	A	390	GLU	-1	-0.918	-0.958	11.324	0.580	0.580	0.000	0.000	0.000	0.000
384	A	391	ALA	0	-0.038	-0.007	8.750	-0.082	-0.082	0.000	0.000	0.000	0.000
385	A	392	GLN	0	0.003	0.017	10.032	-0.148	-0.148	0.000	0.000	0.000	0.000
386	A	393	GLU	-1	-0.903	-0.935	11.335	0.277	0.277	0.000	0.000	0.000	0.000
387	A	394	ARG	1	0.909	0.949	10.941	0.143	0.143	0.000	0.000	0.000	0.000
388	A	395	VAL	0	-0.097	-0.051	13.084	-0.032	-0.032	0.000	0.000	0.000	0.000
389	A	396	LYS	1	1.014	1.008	14.655	-0.144	-0.144	0.000	0.000	0.000	0.000

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