FMO DATABASE

FMODB ID: 1711Z

Calculation Name: 3M8K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M8K

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KNP3

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	393
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6909392.017424
FMO2-HF: Nuclear repulsion	6753623.697754
FMO2-HF: Total energy	-155768.319671
FMO2-MP2: Total energy	-156222.651017

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.
-47.713	-39.224	22.773	-11.755	-19.506	0.017

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 : 0.009 / q_NPA : 0.010

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	LEU	0	-0.012	-0.015	2.493	-0.777	1.905	2.462	-1.501	-3.643	0.002
4	A	4	ASN	0	0.020	-0.010	4.744	-0.045	0.010	-0.001	-0.010	-0.044	0.000
5	A	5	SER	0	-0.035	-0.015	8.229	0.107	0.107	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.028	-0.027	9.210	0.044	0.044	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.710	-0.792	11.284	-0.245	-0.245	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.011	0.003	6.017	-0.054	-0.054	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.880	-0.935	6.298	-0.343	-0.261	-0.001	-0.003	-0.077	0.000
10	A	10	HIS	0	-0.083	-0.051	7.902	-0.059	-0.059	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.002	-0.007	6.863	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.034	0.014	2.765	-3.205	-1.229	2.079	-0.909	-3.146	-0.010
13	A	13	SER	0	-0.084	-0.025	5.872	-0.288	-0.288	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.072	-0.032	8.580	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.003	0.000	8.691	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.018	0.006	6.291	-0.635	-0.635	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.026	-0.037	7.232	0.242	0.242	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	0.018	4.990	0.272	0.272	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.054	-0.044	5.454	-1.078	-1.078	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.793	-0.876	8.060	-0.137	-0.137	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.121	-0.057	9.555	-0.101	-0.101	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.008	-0.017	11.841	0.034	0.034	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.052	-0.027	15.184	0.025	0.025	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.915	0.948	15.103	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	25	TRP	0	-0.030	-0.022	13.556	0.015	0.015	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.057	0.027	14.933	0.039	0.039	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.038	-0.023	13.089	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.017	0.010	15.993	0.047	0.047	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.010	0.012	17.670	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.027	0.011	18.613	0.012	0.012	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.040	0.014	22.177	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.026	0.004	20.907	0.018	0.018	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.816	0.895	18.750	0.016	0.016	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.070	0.046	18.557	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.023	-0.014	16.916	0.018	0.018	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.849	0.921	14.936	0.012	0.012	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.803	-0.893	13.363	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.055	0.026	12.696	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.746	-0.881	11.163	0.523	0.523	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.016	0.000	8.780	0.073	0.073	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.027	-0.002	7.747	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.008	0.005	8.251	0.036	0.036	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.009	0.001	4.817	0.513	0.513	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.039	-0.031	2.923	-2.137	-0.308	0.267	-0.941	-1.155	-0.008
45	A	45	LYS	1	0.855	0.903	1.957	-33.796	-35.079	15.787	-6.454	-8.051	0.056
46	A	46	PHE	0	0.041	0.032	2.946	-3.256	-1.640	0.915	-0.902	-1.629	-0.011
47	A	47	SER	0	0.026	0.003	2.693	-3.844	-2.527	1.267	-1.042	-1.541	-0.012
48	A	48	ASN	0	-0.019	-0.008	3.956	0.402	0.507	-0.001	0.013	-0.117	0.000
49	A	49	GLY	0	0.008	-0.007	4.416	-0.431	-0.321	-0.001	-0.006	-0.103	0.000
50	A	50	THR	0	-0.013	-0.005	5.421	1.452	1.452	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.001	0.006	5.764	-0.485	-0.485	0.000	0.000	0.000	0.000
52	A	52	CYS	0	-0.055	-0.014	6.786	-0.251	-0.251	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.006	-0.026	8.582	-0.106	-0.106	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.019	0.035	10.933	0.152	0.152	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.021	-0.030	11.068	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.013	0.014	13.945	0.056	0.056	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.046	-0.015	16.133	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.019	0.012	17.855	0.011	0.011	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.006	-0.010	21.628	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.025	0.020	24.282	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.014	0.005	26.485	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.914	-0.959	23.909	0.219	0.219	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.020	-0.022	22.900	0.008	0.008	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.894	-0.940	22.984	0.126	0.126	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.003	-0.003	18.042	0.020	0.020	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.014	-0.006	17.890	0.036	0.036	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.054	-0.041	17.048	0.050	0.050	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.045	-0.002	13.613	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.083	-0.058	9.778	0.084	0.084	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.070	-0.036	6.177	0.595	0.595	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.007	0.033	8.737	0.173	0.173	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.006	0.004	11.523	-0.066	-0.066	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.960	0.946	13.719	-0.636	-0.636	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.850	-0.903	17.412	0.403	0.403	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.793	-0.875	14.642	0.554	0.554	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.726	0.857	14.316	-0.474	-0.474	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.019	0.016	18.787	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	78	HIS	0	-0.036	-0.016	22.138	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.015	-0.007	25.199	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	91	VAL	0	-0.020	-0.029	34.125	0.000	0.000	0.000	0.000	0.000	0.000
81	A	92	VAL	0	-0.032	-0.014	29.313	0.004	0.004	0.000	0.000	0.000	0.000
82	A	93	THR	0	-0.028	-0.024	32.563	0.006	0.006	0.000	0.000	0.000	0.000
83	A	94	ASP	-1	-0.837	-0.900	34.578	0.047	0.047	0.000	0.000	0.000	0.000
84	A	95	LEU	0	-0.038	-0.016	32.185	0.001	0.001	0.000	0.000	0.000	0.000
85	A	96	PHE	0	0.001	-0.015	29.138	0.003	0.003	0.000	0.000	0.000	0.000
86	A	97	ASP	-1	-0.821	-0.898	35.112	0.048	0.048	0.000	0.000	0.000	0.000
87	A	98	PRO	0	-0.052	-0.039	38.607	0.002	0.002	0.000	0.000	0.000	0.000
88	A	99	GLU	-1	-0.948	-0.953	41.084	0.042	0.042	0.000	0.000	0.000	0.000
89	A	100	THR	0	-0.137	-0.070	40.277	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	101	ASN	0	-0.013	-0.034	37.131	0.001	0.001	0.000	0.000	0.000	0.000
91	A	102	PRO	0	-0.009	0.016	40.958	0.000	0.000	0.000	0.000	0.000	0.000
92	A	103	ASN	0	-0.052	-0.049	38.229	0.006	0.006	0.000	0.000	0.000	0.000
93	A	104	ALA	0	0.095	0.073	36.933	0.006	0.006	0.000	0.000	0.000	0.000
94	A	105	ASN	0	-0.026	-0.029	35.478	0.000	0.000	0.000	0.000	0.000	0.000
95	A	106	GLY	0	0.051	0.042	34.813	0.005	0.005	0.000	0.000	0.000	0.000
96	A	107	TYR	0	-0.061	-0.036	31.565	0.010	0.010	0.000	0.000	0.000	0.000
97	A	108	LEU	0	0.049	0.020	30.514	0.010	0.010	0.000	0.000	0.000	0.000
98	A	109	ASP	-1	-0.869	-0.923	30.631	0.102	0.102	0.000	0.000	0.000	0.000
99	A	110	LYS	1	0.925	0.961	27.662	-0.135	-0.135	0.000	0.000	0.000	0.000
100	A	111	LEU	0	-0.004	0.006	25.232	0.016	0.016	0.000	0.000	0.000	0.000
101	A	112	ALA	0	0.019	0.005	25.949	0.011	0.011	0.000	0.000	0.000	0.000
102	A	113	GLN	0	-0.039	-0.026	26.652	0.008	0.008	0.000	0.000	0.000	0.000
103	A	114	GLU	-1	-0.859	-0.925	22.510	0.277	0.277	0.000	0.000	0.000	0.000
104	A	115	LEU	0	-0.054	-0.019	22.108	0.024	0.024	0.000	0.000	0.000	0.000
105	A	116	GLY	0	0.010	-0.007	22.577	0.003	0.003	0.000	0.000	0.000	0.000
106	A	117	ARG	1	0.765	0.875	17.979	-0.369	-0.369	0.000	0.000	0.000	0.000
107	A	118	LYS	1	0.809	0.914	13.480	-0.580	-0.580	0.000	0.000	0.000	0.000
108	A	119	PHE	0	-0.054	-0.029	16.880	0.021	0.021	0.000	0.000	0.000	0.000
109	A	120	THR	0	-0.042	-0.024	20.255	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	121	ASN	0	-0.050	-0.029	21.400	0.039	0.039	0.000	0.000	0.000	0.000
111	A	122	GLU	-1	-0.912	-0.960	22.652	0.222	0.222	0.000	0.000	0.000	0.000
112	A	123	GLU	-1	-0.994	-0.988	25.238	0.092	0.092	0.000	0.000	0.000	0.000
113	A	124	GLY	0	-0.024	-0.016	27.028	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	125	GLU	-1	-0.948	-0.973	24.501	0.052	0.052	0.000	0.000	0.000	0.000
115	A	126	VAL	0	0.002	-0.001	22.421	0.018	0.018	0.000	0.000	0.000	0.000
116	A	127	ILE	0	-0.023	-0.002	17.195	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	128	VAL	0	-0.069	-0.044	16.900	0.000	0.000	0.000	0.000	0.000	0.000
118	A	129	ASP	-1	-0.787	-0.874	18.916	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	130	GLN	0	-0.016	-0.016	19.939	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	131	PHE	0	0.033	0.021	19.287	0.011	0.011	0.000	0.000	0.000	0.000
121	A	132	LEU	0	-0.011	0.006	15.324	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	133	ILE	0	0.024	0.000	18.375	0.027	0.027	0.000	0.000	0.000	0.000
123	A	134	CYS	0	-0.030	0.009	17.524	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	135	LEU	0	0.002	-0.019	20.048	0.018	0.018	0.000	0.000	0.000	0.000
125	A	136	GLY	0	-0.029	-0.004	22.753	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	137	ALA	0	0.038	0.008	24.601	0.007	0.007	0.000	0.000	0.000	0.000
127	A	138	GLY	0	-0.009	-0.011	28.198	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	139	GLY	0	0.038	0.025	28.649	0.001	0.001	0.000	0.000	0.000	0.000
129	A	140	GLY	0	0.022	0.012	29.677	0.002	0.002	0.000	0.000	0.000	0.000
130	A	141	VAL	0	0.010	0.004	26.877	0.000	0.000	0.000	0.000	0.000	0.000
131	A	142	GLY	0	0.011	0.007	26.204	0.003	0.003	0.000	0.000	0.000	0.000
132	A	143	THR	0	0.046	0.004	26.972	0.000	0.000	0.000	0.000	0.000	0.000
133	A	144	GLY	0	0.027	0.026	30.216	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	145	TRP	0	-0.012	-0.024	25.486	0.000	0.000	0.000	0.000	0.000	0.000
135	A	146	GLY	0	0.001	-0.014	27.829	0.001	0.001	0.000	0.000	0.000	0.000
136	A	147	SER	0	-0.040	-0.045	28.625	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	148	LEU	0	-0.007	0.009	28.741	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	149	VAL	0	-0.004	-0.007	25.796	0.001	0.001	0.000	0.000	0.000	0.000
139	A	150	LEU	0	0.003	0.003	28.941	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	151	GLN	0	-0.033	-0.030	31.781	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	152	LEU	0	0.017	0.005	28.948	0.000	0.000	0.000	0.000	0.000	0.000
142	A	153	ILE	0	-0.033	-0.022	28.493	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.812	0.882	31.655	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	155	GLU	-1	-0.922	-0.931	34.683	0.052	0.052	0.000	0.000	0.000	0.000
145	A	156	GLN	0	-0.111	-0.052	33.019	0.000	0.000	0.000	0.000	0.000	0.000
146	A	157	PHE	0	0.000	0.009	27.241	0.004	0.004	0.000	0.000	0.000	0.000
147	A	158	PHE	0	-0.002	-0.004	24.926	0.008	0.008	0.000	0.000	0.000	0.000
148	A	159	PRO	0	-0.007	0.009	25.348	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	160	CYS	0	-0.031	-0.014	23.907	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	161	PRO	0	0.006	0.001	25.172	0.004	0.004	0.000	0.000	0.000	0.000
151	A	162	VAL	0	0.007	0.004	23.704	0.007	0.007	0.000	0.000	0.000	0.000
152	A	163	SER	0	-0.060	-0.033	21.211	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	164	MET	0	0.015	0.001	22.044	0.015	0.015	0.000	0.000	0.000	0.000
154	A	165	LEU	0	0.009	0.004	17.662	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	166	ILE	0	0.030	0.003	21.737	0.010	0.010	0.000	0.000	0.000	0.000
156	A	167	SER	0	-0.013	-0.003	22.734	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	168	LEU	0	0.031	0.006	24.784	0.008	0.008	0.000	0.000	0.000	0.000
158	A	169	PRO	0	-0.002	0.031	28.166	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	170	SER	0	0.004	-0.025	29.805	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	171	GLY	0	-0.018	-0.006	32.267	0.001	0.001	0.000	0.000	0.000	0.000
161	A	172	ASP	-1	-0.786	-0.893	34.167	0.013	0.013	0.000	0.000	0.000	0.000
162	A	173	PRO	0	-0.032	-0.021	35.857	0.000	0.000	0.000	0.000	0.000	0.000
163	A	174	ASP	-1	-0.887	-0.945	37.367	0.015	0.015	0.000	0.000	0.000	0.000
164	A	175	GLU	-1	-0.969	-0.985	30.545	0.017	0.017	0.000	0.000	0.000	0.000
165	A	176	ILE	0	-0.036	-0.028	33.653	0.000	0.000	0.000	0.000	0.000	0.000
166	A	177	ASN	0	-0.030	-0.008	35.460	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	178	ASN	0	-0.002	-0.002	33.697	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	179	ALA	0	0.002	-0.010	31.794	0.001	0.001	0.000	0.000	0.000	0.000
169	A	180	LEU	0	-0.053	-0.020	33.053	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	181	VAL	0	0.021	0.016	36.219	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	182	LEU	0	0.046	0.026	29.234	0.000	0.000	0.000	0.000	0.000	0.000
172	A	183	LEU	0	-0.020	-0.017	30.758	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	184	SER	0	0.006	-0.002	33.812	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	185	GLU	-1	-0.872	-0.903	35.029	0.027	0.027	0.000	0.000	0.000	0.000
175	A	186	ILE	0	0.009	-0.007	29.519	0.000	0.000	0.000	0.000	0.000	0.000
176	A	187	ASP	-1	-0.865	-0.930	33.606	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	188	GLU	-1	-0.862	-0.933	36.115	0.006	0.006	0.000	0.000	0.000	0.000
178	A	189	PHE	0	-0.014	-0.002	32.808	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	190	MET	0	-0.026	0.000	32.459	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	191	ARG	1	0.748	0.866	35.174	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	192	GLU	-1	-0.928	-0.939	38.851	0.013	0.013	0.000	0.000	0.000	0.000
182	A	193	GLN	0	0.050	0.018	31.371	0.003	0.003	0.000	0.000	0.000	0.000
183	A	194	ASP	-1	-0.849	-0.915	36.669	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	195	ARG	1	0.898	0.959	37.704	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	196	LEU	0	-0.071	-0.038	39.406	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	197	PHE	0	0.015	0.013	34.774	0.001	0.001	0.000	0.000	0.000	0.000
187	A	198	GLY	0	0.068	0.052	38.042	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	199	ASN	0	-0.020	-0.039	36.008	0.002	0.002	0.000	0.000	0.000	0.000
189	A	200	SER	0	-0.034	-0.025	33.774	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.908	-0.919	33.159	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	202	ILE	0	0.003	0.000	28.211	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	203	LYS	1	0.801	0.898	29.802	0.023	0.023	0.000	0.000	0.000	0.000
193	A	204	PRO	0	0.012	0.008	29.048	0.001	0.001	0.000	0.000	0.000	0.000
194	A	205	LEU	0	-0.030	0.015	27.411	0.006	0.006	0.000	0.000	0.000	0.000
195	A	206	ALA	0	0.018	0.005	24.795	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	207	ASN	0	-0.043	-0.017	22.772	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	208	VAL	0	0.045	0.027	25.623	0.009	0.009	0.000	0.000	0.000	0.000
198	A	209	ILE	0	-0.010	0.006	20.782	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	210	VAL	0	0.008	0.004	23.757	0.006	0.006	0.000	0.000	0.000	0.000
200	A	211	ASN	0	-0.034	-0.044	21.139	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	212	ASP	-1	-0.723	-0.865	24.386	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	213	ASN	0	-0.032	-0.044	25.259	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	214	THR	0	0.015	0.014	26.820	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	215	GLN	0	0.002	0.003	26.867	0.001	0.001	0.000	0.000	0.000	0.000
205	A	216	MET	0	-0.032	-0.013	22.312	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	217	GLN	0	-0.065	-0.052	24.572	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	218	ARG	1	0.857	0.898	26.269	0.053	0.053	0.000	0.000	0.000	0.000
208	A	219	ILE	0	-0.022	0.035	23.206	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	220	ILE	0	-0.067	-0.042	20.223	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	221	GLU	-1	-0.896	-0.925	23.551	-0.067	-0.067	0.000	0.000	0.000	0.000
211	A	222	SER	0	-0.117	-0.053	26.684	0.002	0.002	0.000	0.000	0.000	0.000
212	A	223	GLN	0	0.015	-0.012	22.604	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	224	LYS	1	0.918	0.959	19.360	0.181	0.181	0.000	0.000	0.000	0.000
214	A	225	GLY	0	0.074	0.028	23.934	0.000	0.000	0.000	0.000	0.000	0.000
215	A	226	THR	0	-0.059	-0.031	27.175	0.007	0.007	0.000	0.000	0.000	0.000
216	A	227	LYS	1	0.869	0.955	26.978	0.102	0.102	0.000	0.000	0.000	0.000
217	A	228	ASP	-1	-0.793	-0.899	31.277	-0.051	-0.051	0.000	0.000	0.000	0.000
218	A	229	LEU	0	-0.067	-0.013	28.921	0.003	0.003	0.000	0.000	0.000	0.000
219	A	230	LYS	1	0.998	0.980	27.572	0.054	0.054	0.000	0.000	0.000	0.000
220	A	231	ASN	0	-0.009	-0.016	23.479	0.002	0.002	0.000	0.000	0.000	0.000
221	A	232	ARG	1	0.908	0.942	26.583	0.053	0.053	0.000	0.000	0.000	0.000
222	A	233	TYR	0	0.040	0.023	24.488	0.008	0.008	0.000	0.000	0.000	0.000
223	A	234	VAL	0	-0.006	0.011	19.941	0.003	0.003	0.000	0.000	0.000	0.000
224	A	235	ASN	0	0.015	0.002	19.982	0.007	0.007	0.000	0.000	0.000	0.000
225	A	236	TRP	0	0.106	0.054	20.295	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	237	LYS	1	0.885	0.942	20.546	0.014	0.014	0.000	0.000	0.000	0.000
227	A	238	GLU	-1	-0.809	-0.888	15.916	-0.042	-0.042	0.000	0.000	0.000	0.000
228	A	239	VAL	0	0.017	0.015	15.877	-0.029	-0.029	0.000	0.000	0.000	0.000
229	A	240	ALA	0	-0.005	-0.006	16.748	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	241	ASN	0	-0.088	-0.063	14.901	0.017	0.017	0.000	0.000	0.000	0.000
231	A	242	ASP	-1	-0.778	-0.883	12.157	-0.367	-0.367	0.000	0.000	0.000	0.000
232	A	243	ASN	0	-0.086	-0.034	12.942	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	244	VAL	0	-0.005	0.002	15.537	0.003	0.003	0.000	0.000	0.000	0.000
234	A	245	VAL	0	0.013	0.015	10.827	0.004	0.004	0.000	0.000	0.000	0.000
235	A	246	SER	0	-0.034	-0.027	10.588	0.016	0.016	0.000	0.000	0.000	0.000
236	A	247	THR	0	-0.043	-0.031	11.531	0.008	0.008	0.000	0.000	0.000	0.000
237	A	248	LEU	0	-0.003	0.002	14.381	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	249	HIS	0	0.074	0.048	6.013	-0.033	-0.033	0.000	0.000	0.000	0.000
239	A	250	GLU	-1	-0.729	-0.831	10.439	-0.252	-0.252	0.000	0.000	0.000	0.000
240	A	251	ILE	0	-0.033	-0.018	11.765	-0.039	-0.039	0.000	0.000	0.000	0.000
241	A	252	ASN	0	0.025	0.016	12.221	-0.035	-0.035	0.000	0.000	0.000	0.000
242	A	253	ILE	0	0.011	0.022	7.638	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	254	ILE	0	-0.036	-0.013	10.903	-0.048	-0.048	0.000	0.000	0.000	0.000
244	A	255	PRO	0	-0.015	-0.017	13.235	-0.016	-0.016	0.000	0.000	0.000	0.000
245	A	256	GLU	-1	-0.897	-0.947	12.506	-0.315	-0.315	0.000	0.000	0.000	0.000
246	A	257	ASN	0	-0.078	-0.047	9.785	-0.158	-0.158	0.000	0.000	0.000	0.000
247	A	258	TYR	0	-0.044	-0.023	10.649	-0.044	-0.044	0.000	0.000	0.000	0.000
248	A	259	GLY	0	0.074	0.047	15.199	0.029	0.029	0.000	0.000	0.000	0.000
249	A	260	SER	0	-0.070	-0.068	18.906	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	261	ASP	-1	-0.932	-0.944	22.063	-0.168	-0.168	0.000	0.000	0.000	0.000
251	A	262	ASN	0	-0.074	-0.070	25.092	0.019	0.019	0.000	0.000	0.000	0.000
252	A	263	VAL	0	-0.020	0.011	25.697	0.005	0.005	0.000	0.000	0.000	0.000
253	A	264	THR	0	0.004	0.002	21.388	-0.017	-0.017	0.000	0.000	0.000	0.000
254	A	265	TYR	0	-0.016	-0.040	19.904	0.020	0.020	0.000	0.000	0.000	0.000
255	A	266	ASP	-1	-0.839	-0.910	19.584	-0.181	-0.181	0.000	0.000	0.000	0.000
256	A	267	PRO	0	0.104	0.048	16.757	0.022	0.022	0.000	0.000	0.000	0.000
257	A	268	SER	0	0.026	0.015	18.988	0.025	0.025	0.000	0.000	0.000	0.000
258	A	269	ASP	-1	-0.798	-0.894	22.615	-0.099	-0.099	0.000	0.000	0.000	0.000
259	A	270	LEU	0	0.008	0.016	16.994	0.013	0.013	0.000	0.000	0.000	0.000
260	A	271	ILE	0	0.036	0.013	19.532	0.015	0.015	0.000	0.000	0.000	0.000
261	A	272	LYS	1	0.830	0.919	22.264	0.104	0.104	0.000	0.000	0.000	0.000
262	A	273	LEU	0	-0.024	-0.004	23.449	0.009	0.009	0.000	0.000	0.000	0.000
263	A	274	LEU	0	-0.002	-0.003	19.081	0.008	0.008	0.000	0.000	0.000	0.000
264	A	275	SER	0	-0.039	-0.038	23.757	0.013	0.013	0.000	0.000	0.000	0.000
265	A	276	ILE	0	0.001	-0.002	26.117	0.007	0.007	0.000	0.000	0.000	0.000
266	A	277	PRO	0	-0.046	-0.017	27.906	0.005	0.005	0.000	0.000	0.000	0.000
267	A	278	GLY	0	0.048	0.037	29.399	0.002	0.002	0.000	0.000	0.000	0.000
268	A	279	ARG	1	0.754	0.843	30.086	0.027	0.027	0.000	0.000	0.000	0.000
269	A	280	PHE	0	0.025	0.006	28.675	0.000	0.000	0.000	0.000	0.000	0.000
270	A	281	LEU	0	-0.049	-0.012	22.862	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	282	THR	0	-0.024	-0.019	24.609	0.000	0.000	0.000	0.000	0.000	0.000
272	A	283	ILE	0	0.032	-0.001	18.847	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	284	GLY	0	0.016	0.020	22.583	0.002	0.002	0.000	0.000	0.000	0.000
274	A	285	LYS	1	0.796	0.878	13.586	0.200	0.200	0.000	0.000	0.000	0.000
275	A	286	ALA	0	0.000	-0.009	20.125	0.001	0.001	0.000	0.000	0.000	0.000
276	A	287	ARG	1	0.794	0.886	15.643	0.218	0.218	0.000	0.000	0.000	0.000
277	A	288	ILE	0	-0.020	-0.025	20.627	0.011	0.011	0.000	0.000	0.000	0.000
278	A	289	ALA	0	0.054	0.020	22.291	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	290	LYS	1	0.815	0.898	23.787	0.112	0.112	0.000	0.000	0.000	0.000
280	A	291	PHE	0	0.014	0.010	23.546	0.005	0.005	0.000	0.000	0.000	0.000
281	A	292	ASP	-1	-0.752	-0.832	28.743	-0.099	-0.099	0.000	0.000	0.000	0.000
282	A	293	LEU	0	0.056	0.015	31.048	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	294	HIS	0	0.060	0.034	32.463	0.000	0.000	0.000	0.000	0.000	0.000
284	A	295	SER	0	-0.062	-0.069	29.022	0.001	0.001	0.000	0.000	0.000	0.000
285	A	296	LEU	0	-0.010	0.018	27.109	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	297	GLU	-1	-0.790	-0.878	28.453	-0.078	-0.078	0.000	0.000	0.000	0.000
287	A	298	ASN	0	-0.045	-0.038	30.581	0.004	0.004	0.000	0.000	0.000	0.000
288	A	299	SER	0	-0.035	-0.028	25.027	0.001	0.001	0.000	0.000	0.000	0.000
289	A	300	ILE	0	0.031	0.018	25.728	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	301	LYS	1	0.880	0.941	27.030	0.072	0.072	0.000	0.000	0.000	0.000
291	A	302	ARG	1	0.864	0.931	27.339	0.097	0.097	0.000	0.000	0.000	0.000
292	A	303	SER	0	-0.060	-0.034	23.119	0.001	0.001	0.000	0.000	0.000	0.000
293	A	304	LEU	0	0.046	0.024	24.996	0.002	0.002	0.000	0.000	0.000	0.000
294	A	305	ASP	-1	-0.856	-0.881	27.362	-0.060	-0.060	0.000	0.000	0.000	0.000
295	A	306	GLU	-1	-0.878	-0.911	28.371	-0.060	-0.060	0.000	0.000	0.000	0.000
296	A	307	GLY	0	0.030	0.019	24.316	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	308	PHE	0	-0.022	-0.044	19.809	0.007	0.007	0.000	0.000	0.000	0.000
298	A	309	PHE	0	0.041	0.034	18.101	0.008	0.008	0.000	0.000	0.000	0.000
299	A	310	SER	0	-0.026	-0.005	23.879	0.005	0.005	0.000	0.000	0.000	0.000
300	A	311	ALA	0	0.021	-0.008	27.491	0.003	0.003	0.000	0.000	0.000	0.000
301	A	312	GLU	-1	-0.836	-0.888	30.310	-0.028	-0.028	0.000	0.000	0.000	0.000
302	A	313	HIS	0	0.044	0.008	27.344	0.007	0.007	0.000	0.000	0.000	0.000
303	A	314	GLN	0	-0.072	-0.050	32.396	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	315	PHE	0	0.101	0.047	28.950	0.001	0.001	0.000	0.000	0.000	0.000
305	A	316	GLU	-1	-0.821	-0.919	33.709	-0.041	-0.041	0.000	0.000	0.000	0.000
306	A	317	THR	0	-0.066	-0.029	35.154	0.001	0.001	0.000	0.000	0.000	0.000
307	A	318	ALA	0	-0.021	0.010	31.693	0.002	0.002	0.000	0.000	0.000	0.000
308	A	319	THR	0	0.016	0.002	32.840	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	320	MET	0	-0.015	-0.005	28.004	0.000	0.000	0.000	0.000	0.000	0.000
310	A	321	TYR	0	-0.024	-0.007	28.075	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	322	GLY	0	0.041	0.010	24.674	0.000	0.000	0.000	0.000	0.000	0.000
312	A	323	GLY	0	-0.002	-0.004	21.857	0.004	0.004	0.000	0.000	0.000	0.000
313	A	324	PHE	0	0.023	0.007	16.727	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	325	VAL	0	-0.048	-0.020	20.926	0.002	0.002	0.000	0.000	0.000	0.000
315	A	326	LEU	0	0.023	0.017	13.879	0.000	0.000	0.000	0.000	0.000	0.000
316	A	327	ARG	1	0.785	0.881	18.496	0.190	0.190	0.000	0.000	0.000	0.000
317	A	328	PRO	0	0.034	0.030	19.897	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	329	SER	0	0.013	0.016	20.658	0.022	0.022	0.000	0.000	0.000	0.000
319	A	330	ASN	0	-0.032	-0.047	22.517	0.015	0.015	0.000	0.000	0.000	0.000
320	A	331	ALA	0	0.061	0.056	24.867	0.007	0.007	0.000	0.000	0.000	0.000
321	A	332	ASP	-1	-0.827	-0.930	26.610	-0.126	-0.126	0.000	0.000	0.000	0.000
322	A	333	PHE	0	-0.008	-0.005	27.555	0.006	0.006	0.000	0.000	0.000	0.000
323	A	334	PHE	0	0.008	-0.012	24.436	0.006	0.006	0.000	0.000	0.000	0.000
324	A	335	LYS	1	0.866	0.952	27.218	0.136	0.136	0.000	0.000	0.000	0.000
325	A	336	ASP	-1	-0.857	-0.909	29.767	-0.089	-0.089	0.000	0.000	0.000	0.000
326	A	337	VAL	0	0.065	0.025	32.238	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	338	ASN	0	-0.101	-0.066	34.600	0.007	0.007	0.000	0.000	0.000	0.000
328	A	339	THR	0	-0.029	-0.031	28.916	0.005	0.005	0.000	0.000	0.000	0.000
329	A	340	GLU	-1	-0.826	-0.883	30.343	-0.096	-0.096	0.000	0.000	0.000	0.000
330	A	341	ASN	0	0.017	-0.001	31.494	0.003	0.003	0.000	0.000	0.000	0.000
331	A	342	ARG	1	0.814	0.911	32.550	0.084	0.084	0.000	0.000	0.000	0.000
332	A	343	ILE	0	0.017	0.023	27.086	0.002	0.002	0.000	0.000	0.000	0.000
333	A	344	ARG	1	0.842	0.896	30.607	0.088	0.088	0.000	0.000	0.000	0.000
334	A	345	ASN	0	-0.018	-0.027	32.821	0.004	0.004	0.000	0.000	0.000	0.000
335	A	346	THR	0	-0.047	-0.026	30.929	0.004	0.004	0.000	0.000	0.000	0.000
336	A	347	LEU	0	0.007	-0.008	27.718	0.002	0.002	0.000	0.000	0.000	0.000
337	A	348	GLY	0	0.002	0.005	31.827	0.004	0.004	0.000	0.000	0.000	0.000
338	A	349	GLU	-1	-0.896	-0.934	35.152	-0.061	-0.061	0.000	0.000	0.000	0.000
339	A	350	TYR	0	-0.138	-0.074	31.757	0.001	0.001	0.000	0.000	0.000	0.000
340	A	351	LYS	1	0.838	0.901	33.813	0.049	0.049	0.000	0.000	0.000	0.000
341	A	352	ARG	1	0.863	0.930	34.749	0.039	0.039	0.000	0.000	0.000	0.000
342	A	353	LEU	0	0.018	-0.005	31.535	0.002	0.002	0.000	0.000	0.000	0.000
343	A	354	ASP	-1	-0.930	-0.955	34.988	-0.059	-0.059	0.000	0.000	0.000	0.000
344	A	355	GLU	-1	-0.916	-0.953	37.766	-0.042	-0.042	0.000	0.000	0.000	0.000
345	A	356	ILE	0	-0.063	-0.014	32.441	0.003	0.003	0.000	0.000	0.000	0.000
346	A	357	ALA	0	0.014	0.013	31.987	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	358	GLY	0	0.052	0.013	28.567	0.000	0.000	0.000	0.000	0.000	0.000
348	A	359	LYS	1	0.757	0.889	24.519	0.133	0.133	0.000	0.000	0.000	0.000
349	A	360	PHE	0	0.021	-0.008	24.218	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	361	GLY	0	0.020	0.020	22.978	0.003	0.003	0.000	0.000	0.000	0.000
351	A	362	ASP	-1	-0.783	-0.867	22.542	-0.154	-0.154	0.000	0.000	0.000	0.000
352	A	363	PRO	0	0.019	0.021	17.495	0.000	0.000	0.000	0.000	0.000	0.000
353	A	364	ILE	0	-0.024	-0.011	18.000	0.009	0.009	0.000	0.000	0.000	0.000
354	A	365	TRP	0	-0.012	-0.013	12.569	-0.040	-0.040	0.000	0.000	0.000	0.000
355	A	366	ASP	-1	-0.926	-0.971	14.758	-0.362	-0.362	0.000	0.000	0.000	0.000
356	A	367	ASN	0	-0.001	-0.008	12.795	-0.023	-0.023	0.000	0.000	0.000	0.000
357	A	368	GLU	-1	-0.869	-0.951	17.095	-0.228	-0.228	0.000	0.000	0.000	0.000
358	A	369	TYR	0	-0.150	-0.082	14.754	0.019	0.019	0.000	0.000	0.000	0.000
359	A	370	ALA	0	0.039	0.013	19.284	-0.011	-0.011	0.000	0.000	0.000	0.000
360	A	371	VAL	0	-0.041	-0.005	16.073	0.008	0.008	0.000	0.000	0.000	0.000
361	A	372	CYS	0	-0.044	-0.003	19.068	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	373	TYR	0	-0.016	-0.028	13.976	0.001	0.001	0.000	0.000	0.000	0.000
363	A	374	THR	0	-0.023	-0.021	20.620	0.004	0.004	0.000	0.000	0.000	0.000
364	A	375	ILE	0	0.027	0.022	20.074	0.004	0.004	0.000	0.000	0.000	0.000
365	A	376	PHE	0	0.017	0.014	24.414	0.001	0.001	0.000	0.000	0.000	0.000
366	A	377	ALA	0	0.053	0.021	26.675	0.003	0.003	0.000	0.000	0.000	0.000
367	A	378	GLY	0	0.060	0.017	28.498	0.000	0.000	0.000	0.000	0.000	0.000
368	A	379	MET	0	-0.051	-0.011	28.915	0.001	0.001	0.000	0.000	0.000	0.000
369	A	380	THR	0	0.044	-0.003	32.946	0.003	0.003	0.000	0.000	0.000	0.000
370	A	381	MET	0	0.003	0.008	34.025	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	382	PRO	0	0.017	0.031	30.540	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	383	LYS	1	0.848	0.930	33.366	0.041	0.041	0.000	0.000	0.000	0.000
373	A	384	ARG	1	0.777	0.852	31.399	0.027	0.027	0.000	0.000	0.000	0.000
374	A	385	TYR	0	0.004	0.004	34.378	0.001	0.001	0.000	0.000	0.000	0.000
375	A	386	ILE	0	-0.007	-0.013	36.155	0.002	0.002	0.000	0.000	0.000	0.000
376	A	387	SER	0	-0.063	-0.062	36.109	0.003	0.003	0.000	0.000	0.000	0.000
377	A	388	LEU	0	0.049	0.031	33.352	0.001	0.001	0.000	0.000	0.000	0.000
378	A	389	ALA	0	0.044	0.021	36.953	0.003	0.003	0.000	0.000	0.000	0.000
379	A	390	ARG	1	0.864	0.931	40.178	0.020	0.020	0.000	0.000	0.000	0.000
380	A	391	GLU	-1	-0.788	-0.861	35.970	-0.022	-0.022	0.000	0.000	0.000	0.000
381	A	392	GLY	0	0.034	0.019	39.362	0.001	0.001	0.000	0.000	0.000	0.000
382	A	393	LYS	1	0.815	0.895	40.189	0.008	0.008	0.000	0.000	0.000	0.000
383	A	394	GLU	-1	-0.876	-0.941	42.484	-0.016	-0.016	0.000	0.000	0.000	0.000
384	A	395	LEU	0	-0.050	-0.027	37.567	0.000	0.000	0.000	0.000	0.000	0.000
385	A	396	ALA	0	0.058	0.025	42.039	0.001	0.001	0.000	0.000	0.000	0.000
386	A	397	GLU	-1	-0.861	-0.907	44.146	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	398	LYS	1	0.834	0.887	43.503	0.014	0.014	0.000	0.000	0.000	0.000
388	A	399	GLN	0	0.007	0.031	41.374	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	400	GLU	-1	-0.854	-0.924	45.361	0.008	0.008	0.000	0.000	0.000	0.000
390	A	401	GLN	0	0.002	0.019	48.876	0.001	0.001	0.000	0.000	0.000	0.000
391	A	402	LEU	0	-0.051	-0.035	47.863	0.000	0.000	0.000	0.000	0.000	0.000
392	A	403	ARG	1	0.784	0.899	46.925	-0.006	-0.006	0.000	0.000	0.000	0.000
393	A	404	ALA	0	-0.043	-0.018	51.152	0.001	0.001	0.000	0.000	0.000	0.000

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