FMO DATABASE

FMODB ID: GN991

Calculation Name: 4KK0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KK0

Chain ID: A

ChEMBL ID:

UniProt ID: Q09778

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	412
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7183863.455539
FMO2-HF: Nuclear repulsion	7016283.498158
FMO2-HF: Total energy	-167579.957381
FMO2-MP2: Total energy	-168071.007902

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:0:MET)

Summations of interaction energy for fragment #1(A:0: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.
-4.603	-2.215	0.013	-0.928	-1.473	-0.002

Interaction energy analysis for fragmet #1(A:0:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.026

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	2	PRO	0	0.116	0.053	3.754	-1.068	1.138	0.013	-0.903	-1.316	-0.002
4	A	3	LEU	0	0.016	0.012	5.531	0.564	0.564	0.000	0.000	0.000	0.000
5	A	4	GLN	0	-0.051	-0.032	5.702	-0.207	-0.207	0.000	0.000	0.000	0.000
6	A	5	SER	0	0.050	0.017	5.619	0.197	0.197	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.062	0.058	8.617	0.367	0.367	0.000	0.000	0.000	0.000
8	A	7	VAL	0	-0.006	-0.011	11.063	0.174	0.174	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.889	0.963	9.779	1.586	1.586	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.083	0.037	12.610	0.149	0.149	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.052	-0.019	14.346	0.136	0.136	0.000	0.000	0.000	0.000
12	A	11	TRP	0	0.027	-0.013	15.926	0.080	0.080	0.000	0.000	0.000	0.000
13	A	12	ASN	0	-0.073	-0.037	14.872	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	13	VAL	0	0.050	0.022	18.106	0.064	0.064	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.038	-0.018	20.527	0.055	0.055	0.000	0.000	0.000	0.000
16	A	15	HIS	0	-0.092	-0.028	20.395	0.073	0.073	0.000	0.000	0.000	0.000
17	A	16	GLU	-1	-0.814	-0.915	22.785	-0.352	-0.352	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.820	-0.902	25.396	-0.253	-0.253	0.000	0.000	0.000	0.000
19	A	18	GLU	-1	-0.923	-0.943	25.768	-0.338	-0.338	0.000	0.000	0.000	0.000
20	A	19	SER	0	-0.104	-0.073	26.893	0.016	0.016	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.907	-0.932	29.234	-0.219	-0.219	0.000	0.000	0.000	0.000
22	A	21	GLY	0	0.015	0.034	28.591	0.016	0.016	0.000	0.000	0.000	0.000
23	A	22	TYR	0	-0.049	-0.048	28.076	0.032	0.032	0.000	0.000	0.000	0.000
24	A	23	PRO	0	0.012	0.009	25.854	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.853	-0.893	21.471	-0.429	-0.429	0.000	0.000	0.000	0.000
26	A	25	LEU	0	0.021	0.003	19.825	-0.037	-0.037	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.047	-0.041	17.699	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.941	-0.975	13.574	-1.101	-1.101	0.000	0.000	0.000	0.000
29	A	28	LEU	0	0.018	0.007	13.777	-0.090	-0.090	0.000	0.000	0.000	0.000
30	A	29	ILE	0	0.027	0.004	14.254	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	30	ALA	0	0.016	0.016	12.651	0.032	0.032	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.919	-0.968	8.418	-2.174	-2.174	0.000	0.000	0.000	0.000
33	A	32	VAL	0	-0.026	-0.005	10.167	0.020	0.020	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.926	-0.965	12.171	-0.215	-0.215	0.000	0.000	0.000	0.000
35	A	34	SER	0	-0.046	-0.022	6.620	0.259	0.259	0.000	0.000	0.000	0.000
36	A	35	TYR	0	-0.084	-0.063	7.928	0.310	0.310	0.000	0.000	0.000	0.000
37	A	36	GLN	0	0.022	-0.006	8.941	0.266	0.266	0.000	0.000	0.000	0.000
38	A	37	GLN	0	-0.055	-0.016	8.945	0.011	0.011	0.000	0.000	0.000	0.000
39	A	38	ARG	1	0.846	0.942	4.405	-2.686	-2.504	0.000	-0.025	-0.157	0.000
40	A	39	TYR	0	-0.056	-0.036	7.872	0.084	0.084	0.000	0.000	0.000	0.000
41	A	40	PRO	0	0.020	0.029	11.928	-0.120	-0.120	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.949	0.967	14.574	-0.273	-0.273	0.000	0.000	0.000	0.000
43	A	42	GLN	0	0.070	0.047	15.662	0.049	0.049	0.000	0.000	0.000	0.000
44	A	43	ASN	0	0.012	0.006	13.446	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	44	PRO	0	0.071	0.026	15.899	-0.061	-0.061	0.000	0.000	0.000	0.000
46	A	45	THR	0	-0.006	-0.011	14.763	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	46	ASN	0	0.021	-0.001	11.610	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	47	SER	0	0.068	0.066	14.658	-0.079	-0.079	0.000	0.000	0.000	0.000
49	A	48	GLN	0	0.021	-0.004	18.017	-0.050	-0.050	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.911	0.973	14.155	0.532	0.532	0.000	0.000	0.000	0.000
51	A	50	ILE	0	0.022	-0.006	14.063	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.959	0.982	17.590	0.149	0.149	0.000	0.000	0.000	0.000
53	A	52	HIS	0	0.038	0.031	19.874	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	53	ILE	0	-0.054	-0.014	16.023	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	54	LEU	0	-0.017	-0.024	19.844	0.000	0.000	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.881	-0.948	22.427	-0.194	-0.194	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.955	-0.986	20.021	-0.400	-0.400	0.000	0.000	0.000	0.000
58	A	57	ILE	0	-0.049	-0.026	19.823	0.009	0.009	0.000	0.000	0.000	0.000
59	A	58	TYR	0	-0.051	-0.030	24.233	0.021	0.021	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.982	-0.987	27.538	-0.200	-0.200	0.000	0.000	0.000	0.000
61	A	60	LYS	1	0.820	0.933	25.080	0.324	0.324	0.000	0.000	0.000	0.000
62	A	61	THR	0	-0.057	-0.033	27.144	0.009	0.009	0.000	0.000	0.000	0.000
63	A	62	PRO	0	0.072	0.055	28.540	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	63	PHE	0	0.010	-0.017	30.198	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	64	ASN	0	0.002	-0.003	32.924	0.005	0.005	0.000	0.000	0.000	0.000
66	A	65	ASN	0	0.038	0.021	34.339	0.005	0.005	0.000	0.000	0.000	0.000
67	A	66	THR	0	0.016	-0.007	34.493	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.878	0.909	31.596	0.224	0.224	0.000	0.000	0.000	0.000
69	A	68	ARG	1	0.918	0.944	30.119	0.216	0.216	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.812	0.926	29.595	0.132	0.132	0.000	0.000	0.000	0.000
71	A	70	ILE	0	-0.039	-0.019	29.344	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	71	LEU	0	0.042	0.035	24.360	0.001	0.001	0.000	0.000	0.000	0.000
73	A	72	TRP	0	0.020	-0.001	24.067	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	73	LEU	0	-0.069	-0.036	25.771	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	74	ALA	0	0.005	0.001	25.052	0.000	0.000	0.000	0.000	0.000	0.000
76	A	75	VAL	0	0.036	0.016	20.313	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	76	LEU	0	0.001	-0.006	21.362	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.836	0.923	22.766	0.221	0.221	0.000	0.000	0.000	0.000
79	A	78	THR	0	-0.037	-0.015	18.244	0.005	0.005	0.000	0.000	0.000	0.000
80	A	79	VAL	0	0.025	0.018	16.673	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	80	ILE	0	0.003	0.008	18.682	0.022	0.022	0.000	0.000	0.000	0.000
82	A	81	PRO	0	-0.007	-0.008	18.591	0.023	0.023	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.071	-0.032	14.134	0.027	0.027	0.000	0.000	0.000	0.000
84	A	83	LEU	0	-0.098	-0.045	17.205	0.022	0.022	0.000	0.000	0.000	0.000
85	A	84	ILE	0	-0.038	0.004	19.937	0.023	0.023	0.000	0.000	0.000	0.000
86	A	85	LEU	0	-0.028	-0.025	22.441	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.792	-0.895	25.796	-0.055	-0.055	0.000	0.000	0.000	0.000
88	A	87	ARG	1	0.981	0.975	28.843	0.022	0.022	0.000	0.000	0.000	0.000
89	A	88	GLN	0	-0.071	-0.030	29.078	0.006	0.006	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.008	-0.009	27.056	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	90	VAL	0	-0.041	-0.016	29.045	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.018	0.004	30.824	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.800	-0.899	27.965	-0.145	-0.145	0.000	0.000	0.000	0.000
94	A	93	TRP	0	0.020	0.007	23.687	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	94	TRP	0	-0.051	-0.020	30.509	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	95	ASP	-1	-0.869	-0.941	34.150	-0.101	-0.101	0.000	0.000	0.000	0.000
97	A	96	GLN	0	-0.020	-0.003	29.121	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.020	-0.009	28.761	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	98	PHE	0	-0.028	-0.021	29.645	0.005	0.005	0.000	0.000	0.000	0.000
100	A	99	PHE	0	0.031	0.022	34.530	0.005	0.005	0.000	0.000	0.000	0.000
101	A	100	PRO	0	0.030	0.003	35.009	0.005	0.005	0.000	0.000	0.000	0.000
102	A	101	PHE	0	-0.026	-0.015	34.954	0.002	0.002	0.000	0.000	0.000	0.000
103	A	102	LEU	0	0.032	0.012	37.096	0.005	0.005	0.000	0.000	0.000	0.000
104	A	103	ASN	0	-0.013	0.039	39.630	0.010	0.010	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.090	-0.047	40.752	0.005	0.005	0.000	0.000	0.000	0.000
106	A	105	PRO	0	0.053	0.056	39.176	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	106	THR	0	0.031	0.002	36.114	0.002	0.002	0.000	0.000	0.000	0.000
108	A	107	GLN	0	0.023	0.016	38.995	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.008	-0.012	36.081	0.000	0.000	0.000	0.000	0.000	0.000
110	A	109	LYS	1	0.985	0.984	37.038	0.086	0.086	0.000	0.000	0.000	0.000
111	A	110	PRO	0	0.033	0.001	33.161	0.002	0.002	0.000	0.000	0.000	0.000
112	A	111	VAL	0	0.061	0.057	32.327	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	112	PHE	0	0.033	0.013	32.784	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	113	SER	0	-0.057	-0.034	32.609	0.006	0.006	0.000	0.000	0.000	0.000
115	A	114	ASP	-1	-0.810	-0.914	28.465	-0.192	-0.192	0.000	0.000	0.000	0.000
116	A	115	LEU	0	0.016	0.000	29.623	0.000	0.000	0.000	0.000	0.000	0.000
117	A	116	LYS	1	0.877	0.943	31.439	0.095	0.095	0.000	0.000	0.000	0.000
118	A	117	SER	0	-0.007	-0.006	27.534	0.008	0.008	0.000	0.000	0.000	0.000
119	A	118	ILE	0	-0.025	0.009	26.340	0.006	0.006	0.000	0.000	0.000	0.000
120	A	119	LEU	0	0.010	-0.004	28.312	0.009	0.009	0.000	0.000	0.000	0.000
121	A	120	PHE	0	-0.055	-0.042	31.154	0.011	0.011	0.000	0.000	0.000	0.000
122	A	121	TYR	0	0.031	0.039	22.130	0.008	0.008	0.000	0.000	0.000	0.000
123	A	122	ILE	0	-0.023	-0.015	27.906	0.011	0.011	0.000	0.000	0.000	0.000
124	A	123	LEU	0	-0.038	-0.025	29.275	0.011	0.011	0.000	0.000	0.000	0.000
125	A	124	ILE	0	-0.090	-0.038	31.263	0.010	0.010	0.000	0.000	0.000	0.000
126	A	125	PHE	0	0.004	0.010	28.386	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	126	HIS	0	-0.049	-0.033	28.761	0.002	0.002	0.000	0.000	0.000	0.000
128	A	127	ASP	-1	-0.860	-0.937	26.143	0.066	0.066	0.000	0.000	0.000	0.000
129	A	128	GLU	-1	-0.878	-0.941	28.333	0.020	0.020	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.914	-0.949	27.471	0.063	0.063	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.915	-0.939	22.952	0.002	0.002	0.000	0.000	0.000	0.000
132	A	131	TRP	0	-0.071	-0.065	22.513	0.001	0.001	0.000	0.000	0.000	0.000
133	A	132	GLY	0	-0.013	-0.008	24.250	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	133	GLY	0	-0.019	-0.027	25.752	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.809	-0.910	29.443	0.014	0.014	0.000	0.000	0.000	0.000
136	A	135	LEU	0	-0.045	-0.010	25.579	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	136	ARG	1	0.840	0.935	25.485	0.024	0.024	0.000	0.000	0.000	0.000
138	A	137	ARG	1	0.939	0.955	29.257	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	138	GLU	-1	-0.919	-0.958	32.306	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	139	CYS	0	-0.054	-0.009	29.440	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	140	ALA	0	0.002	0.026	31.838	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.915	-0.974	33.657	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.879	-0.906	34.347	-0.059	-0.059	0.000	0.000	0.000	0.000
144	A	143	THR	0	0.012	-0.032	33.066	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	144	ILE	0	-0.046	-0.016	35.460	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	145	THR	0	0.044	0.006	38.379	0.001	0.001	0.000	0.000	0.000	0.000
147	A	146	ARG	1	0.857	0.928	36.426	0.074	0.074	0.000	0.000	0.000	0.000
148	A	147	LEU	0	-0.025	-0.019	36.350	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	148	VAL	0	-0.033	-0.015	40.355	0.000	0.000	0.000	0.000	0.000	0.000
150	A	149	ASP	-1	-0.867	-0.944	43.277	-0.047	-0.047	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.050	-0.009	41.074	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	151	TYR	0	-0.086	-0.072	44.146	0.000	0.000	0.000	0.000	0.000	0.000
153	A	152	VAL	0	0.010	-0.001	45.794	0.001	0.001	0.000	0.000	0.000	0.000
154	A	153	SER	0	0.026	0.019	47.633	0.001	0.001	0.000	0.000	0.000	0.000
155	A	154	LYS	1	0.910	0.956	45.026	0.074	0.074	0.000	0.000	0.000	0.000
156	A	155	ALA	0	-0.068	-0.037	48.925	0.000	0.000	0.000	0.000	0.000	0.000
157	A	156	ILE	0	-0.035	-0.010	51.310	0.002	0.002	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.891	-0.945	50.653	-0.050	-0.050	0.000	0.000	0.000	0.000
159	A	158	ASN	0	-0.018	-0.018	53.690	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	LEU	0	0.142	-0.007	53.545	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	GLY	0	-0.112	0.037	52.810	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	161	ASH	0	-0.287	-0.241	54.022	0.002	0.002	0.000	0.000	0.000	0.000
163	A	162	VAL	0	-0.467	-0.116	50.010	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	163	GLH	0	0.537	0.367	49.834	0.004	0.004	0.000	0.000	0.000	0.000
165	A	164	SER	0	0.164	-0.052	50.840	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	165	GLN	0	0.008	-0.006	51.600	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.850	-0.904	49.074	-0.075	-0.075	0.000	0.000	0.000	0.000
168	A	167	GLN	0	0.018	0.005	46.371	0.002	0.002	0.000	0.000	0.000	0.000
169	A	168	ARG	1	0.891	0.953	46.966	0.058	0.058	0.000	0.000	0.000	0.000
170	A	169	ASN	0	0.021	-0.001	48.159	0.002	0.002	0.000	0.000	0.000	0.000
171	A	170	GLN	0	-0.001	-0.012	44.446	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	171	THR	0	-0.040	-0.061	43.207	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	172	ILE	0	-0.008	-0.009	43.847	0.000	0.000	0.000	0.000	0.000	0.000
174	A	173	GLU	-1	-0.945	-0.953	44.893	-0.075	-0.075	0.000	0.000	0.000	0.000
175	A	174	CYS	0	-0.064	-0.036	40.007	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	175	LEU	0	0.050	0.014	40.423	0.000	0.000	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.035	0.027	42.433	0.003	0.003	0.000	0.000	0.000	0.000
178	A	177	ASN	0	-0.014	0.000	39.560	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	178	VAL	0	0.008	-0.002	37.174	0.002	0.002	0.000	0.000	0.000	0.000
180	A	179	LEU	0	0.028	0.001	39.552	0.004	0.004	0.000	0.000	0.000	0.000
181	A	180	VAL	0	0.034	0.025	41.995	0.005	0.005	0.000	0.000	0.000	0.000
182	A	181	HIS	0	-0.067	-0.036	37.939	0.001	0.001	0.000	0.000	0.000	0.000
183	A	182	TYR	0	0.034	0.009	36.298	0.004	0.004	0.000	0.000	0.000	0.000
184	A	183	GLY	0	0.037	0.006	39.256	0.005	0.005	0.000	0.000	0.000	0.000
185	A	184	ILE	0	-0.044	-0.029	40.855	0.004	0.004	0.000	0.000	0.000	0.000
186	A	185	GLN	0	-0.070	-0.035	35.602	0.007	0.007	0.000	0.000	0.000	0.000
187	A	186	ARG	1	0.883	0.951	34.210	0.027	0.027	0.000	0.000	0.000	0.000
188	A	187	PRO	0	0.090	0.068	40.617	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	188	LYS	1	0.979	1.031	42.795	0.002	0.002	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.850	-0.942	39.227	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	190	LEU	0	-0.013	-0.001	42.450	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	191	SER	0	-0.026	-0.072	43.846	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	192	SER	0	-0.022	-0.012	44.715	0.000	0.000	0.000	0.000	0.000	0.000
194	A	193	CYS	0	-0.044	-0.005	42.793	0.000	0.000	0.000	0.000	0.000	0.000
195	A	194	PHE	0	0.031	-0.010	45.531	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	195	CYS	0	-0.085	-0.035	48.507	0.000	0.000	0.000	0.000	0.000	0.000
197	A	196	HIS	0	0.016	0.016	46.689	0.000	0.000	0.000	0.000	0.000	0.000
198	A	197	HIS	0	0.045	0.017	46.597	0.003	0.003	0.000	0.000	0.000	0.000
199	A	198	PHE	0	-0.004	0.025	51.829	0.000	0.000	0.000	0.000	0.000	0.000
200	A	199	LEU	0	-0.035	-0.029	54.183	0.001	0.001	0.000	0.000	0.000	0.000
201	A	200	ASN	0	0.002	0.012	54.918	0.001	0.001	0.000	0.000	0.000	0.000
202	A	201	PRO	0	0.075	0.029	56.811	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	202	PRO	0	0.022	0.014	57.077	0.000	0.000	0.000	0.000	0.000	0.000
204	A	203	THR	0	-0.048	-0.024	52.788	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	204	ARG	1	0.816	0.913	53.852	0.023	0.023	0.000	0.000	0.000	0.000
206	A	205	ILE	0	0.051	0.014	55.406	0.000	0.000	0.000	0.000	0.000	0.000
207	A	206	PRO	0	0.030	0.012	51.485	0.000	0.000	0.000	0.000	0.000	0.000
208	A	207	ILE	0	0.025	0.041	50.124	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	208	LEU	0	-0.008	-0.005	50.975	0.000	0.000	0.000	0.000	0.000	0.000
210	A	209	SER	0	-0.053	-0.002	52.117	0.000	0.000	0.000	0.000	0.000	0.000
211	A	210	VAL	0	0.059	0.027	46.332	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	211	MET	0	-0.012	-0.011	47.756	0.000	0.000	0.000	0.000	0.000	0.000
213	A	212	VAL	0	-0.025	-0.029	50.042	0.002	0.002	0.000	0.000	0.000	0.000
214	A	213	GLU	-1	-0.954	-0.964	47.883	-0.040	-0.040	0.000	0.000	0.000	0.000
215	A	214	VAL	0	-0.055	-0.022	45.039	0.000	0.000	0.000	0.000	0.000	0.000
216	A	215	ILE	0	-0.017	-0.001	47.340	0.001	0.001	0.000	0.000	0.000	0.000
217	A	216	ARG	1	0.978	0.979	49.929	0.033	0.033	0.000	0.000	0.000	0.000
218	A	217	ARG	1	0.861	0.933	45.007	0.041	0.041	0.000	0.000	0.000	0.000
219	A	218	GLN	0	-0.023	0.014	47.859	0.002	0.002	0.000	0.000	0.000	0.000
220	A	219	GLY	0	0.013	0.029	44.947	0.001	0.001	0.000	0.000	0.000	0.000
221	A	220	PRO	0	-0.006	-0.003	42.032	0.002	0.002	0.000	0.000	0.000	0.000
222	A	221	ARG	1	0.936	0.949	39.768	0.007	0.007	0.000	0.000	0.000	0.000
223	A	222	LEU	0	0.038	0.037	45.758	0.000	0.000	0.000	0.000	0.000	0.000
224	A	223	TYR	0	0.031	0.020	46.328	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	224	GLU	-1	-0.927	-0.982	44.021	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	225	ILE	0	-0.008	0.005	48.385	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	PRO	0	0.003	0.011	49.825	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	227	GLN	0	-0.005	0.003	47.788	0.000	0.000	0.000	0.000	0.000	0.000
229	A	228	THR	0	-0.052	-0.049	47.464	0.000	0.000	0.000	0.000	0.000	0.000
230	A	229	GLY	0	0.033	0.020	50.227	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	230	PHE	0	0.053	0.019	51.106	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	231	TYR	0	0.001	-0.005	53.207	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	232	ASP	-1	-0.779	-0.889	55.671	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	233	LEU	0	0.013	0.002	54.412	0.000	0.000	0.000	0.000	0.000	0.000
235	A	234	VAL	0	0.029	0.031	55.537	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	235	LEU	0	-0.029	-0.007	58.304	0.000	0.000	0.000	0.000	0.000	0.000
237	A	236	LYS	1	0.882	0.954	60.262	0.012	0.012	0.000	0.000	0.000	0.000
238	A	237	CYS	0	-0.055	-0.027	59.790	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	238	ALA	0	0.016	0.003	61.868	0.000	0.000	0.000	0.000	0.000	0.000
240	A	239	GLU	-1	-0.853	-0.901	63.982	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	240	PHE	0	-0.029	-0.035	64.855	0.001	0.001	0.000	0.000	0.000	0.000
242	A	241	ASP	-1	-0.725	-0.833	62.202	-0.023	-0.023	0.000	0.000	0.000	0.000
243	A	242	THR	0	0.052	0.010	65.694	0.001	0.001	0.000	0.000	0.000	0.000
244	A	243	SER	0	-0.078	-0.014	63.716	0.000	0.000	0.000	0.000	0.000	0.000
245	A	244	PRO	0	0.048	0.010	64.670	0.000	0.000	0.000	0.000	0.000	0.000
246	A	245	ILE	0	0.038	0.026	60.002	0.000	0.000	0.000	0.000	0.000	0.000
247	A	246	LEU	0	0.022	0.011	58.412	0.000	0.000	0.000	0.000	0.000	0.000
248	A	247	LEU	0	0.009	0.001	60.603	0.001	0.001	0.000	0.000	0.000	0.000
249	A	248	SER	0	-0.036	-0.019	61.989	0.002	0.002	0.000	0.000	0.000	0.000
250	A	249	TYR	0	0.026	0.010	55.416	0.000	0.000	0.000	0.000	0.000	0.000
251	A	250	ALA	0	-0.026	-0.013	58.077	0.001	0.001	0.000	0.000	0.000	0.000
252	A	251	LEU	0	-0.022	-0.016	59.381	0.001	0.001	0.000	0.000	0.000	0.000
253	A	252	SER	0	0.020	0.004	57.731	0.001	0.001	0.000	0.000	0.000	0.000
254	A	253	PHE	0	0.000	0.005	51.587	0.001	0.001	0.000	0.000	0.000	0.000
255	A	254	ILE	0	0.009	-0.011	56.296	0.001	0.001	0.000	0.000	0.000	0.000
256	A	255	LEU	0	-0.017	-0.020	58.651	0.002	0.002	0.000	0.000	0.000	0.000
257	A	256	MET	0	-0.047	-0.005	54.442	0.000	0.000	0.000	0.000	0.000	0.000
258	A	257	ILE	0	0.009	0.010	52.748	0.001	0.001	0.000	0.000	0.000	0.000
259	A	258	LEU	0	-0.018	-0.002	55.206	0.002	0.002	0.000	0.000	0.000	0.000
260	A	259	SER	0	-0.059	-0.033	56.173	0.002	0.002	0.000	0.000	0.000	0.000
261	A	260	HIS	0	-0.044	-0.029	51.687	0.003	0.003	0.000	0.000	0.000	0.000
262	A	261	ILE	0	0.029	0.024	54.181	0.001	0.001	0.000	0.000	0.000	0.000
263	A	262	CYS	0	-0.101	-0.053	56.745	0.001	0.001	0.000	0.000	0.000	0.000
264	A	263	ASN	0	-0.007	0.007	57.462	0.001	0.001	0.000	0.000	0.000	0.000
265	A	264	SER	0	0.055	0.019	56.720	0.000	0.000	0.000	0.000	0.000	0.000
266	A	265	LEU	0	-0.012	0.015	59.182	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	266	ASP	-1	-0.874	-0.954	62.258	0.000	0.000	0.000	0.000	0.000	0.000
268	A	267	ASP	-1	-0.906	-0.939	61.441	0.000	0.000	0.000	0.000	0.000	0.000
269	A	268	SER	0	-0.058	-0.072	61.775	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	269	LEU	0	0.013	0.023	64.232	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	270	TYR	0	0.044	0.012	67.145	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	271	ARG	1	0.793	0.864	61.813	0.010	0.010	0.000	0.000	0.000	0.000
273	A	272	LEU	0	0.038	0.023	62.950	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	273	PHE	0	-0.027	0.001	66.922	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	274	CYS	0	-0.069	-0.048	69.867	0.000	0.000	0.000	0.000	0.000	0.000
276	A	275	ILE	0	0.025	0.015	64.325	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	276	TYR	0	0.009	-0.006	68.463	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	277	LEU	0	-0.052	-0.026	70.174	0.000	0.000	0.000	0.000	0.000	0.000
279	A	278	ARG	1	0.781	0.867	67.273	0.017	0.017	0.000	0.000	0.000	0.000
280	A	279	PHE	0	0.000	-0.004	64.881	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	280	SER	0	-0.061	-0.018	70.447	0.000	0.000	0.000	0.000	0.000	0.000
282	A	281	MET	0	-0.112	-0.047	73.413	0.000	0.000	0.000	0.000	0.000	0.000
283	A	282	ILE	0	0.006	0.018	70.342	0.000	0.000	0.000	0.000	0.000	0.000
284	A	283	ASP	-1	-0.827	-0.916	73.946	-0.017	-0.017	0.000	0.000	0.000	0.000
285	A	284	PRO	0	-0.066	-0.039	75.468	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	285	THR	0	-0.042	-0.017	76.319	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	286	SER	0	-0.081	-0.048	76.833	0.000	0.000	0.000	0.000	0.000	0.000
288	A	287	GLY	0	0.015	0.024	72.827	0.000	0.000	0.000	0.000	0.000	0.000
289	A	288	PHE	0	0.021	0.006	67.771	0.001	0.001	0.000	0.000	0.000	0.000
290	A	289	PRO	0	0.042	0.023	72.235	0.000	0.000	0.000	0.000	0.000	0.000
291	A	290	SER	0	0.042	0.018	72.616	0.000	0.000	0.000	0.000	0.000	0.000
292	A	291	SER	0	-0.025	-0.008	70.777	0.001	0.001	0.000	0.000	0.000	0.000
293	A	292	THR	0	-0.010	-0.001	73.146	0.000	0.000	0.000	0.000	0.000	0.000
294	A	293	ALA	0	-0.008	-0.052	70.580	0.001	0.001	0.000	0.000	0.000	0.000
295	A	294	SER	0	0.025	0.072	67.314	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	295	GLY	0	-0.020	-0.016	67.163	0.001	0.001	0.000	0.000	0.000	0.000
297	A	296	ASN	0	-0.040	-0.046	62.030	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	297	TRP	0	-0.058	-0.014	59.161	0.000	0.000	0.000	0.000	0.000	0.000
299	A	298	GLU	-1	-0.894	-0.940	62.021	-0.025	-0.025	0.000	0.000	0.000	0.000
300	A	299	VAL	0	-0.022	-0.016	63.444	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	300	PHE	0	0.007	0.002	61.632	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	301	HIS	0	0.009	-0.030	64.107	0.001	0.001	0.000	0.000	0.000	0.000
303	A	302	ASP	-1	-0.790	-0.900	64.634	-0.030	-0.030	0.000	0.000	0.000	0.000
304	A	303	PHE	0	-0.029	-0.013	65.460	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	304	MET	0	-0.034	-0.005	64.539	0.001	0.001	0.000	0.000	0.000	0.000
306	A	305	SER	0	-0.004	0.005	66.296	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	306	THR	0	-0.014	0.000	68.312	0.001	0.001	0.000	0.000	0.000	0.000
308	A	327	GLY	0	0.038	0.011	54.356	0.000	0.000	0.000	0.000	0.000	0.000
309	A	328	SER	0	-0.018	-0.018	55.210	0.001	0.001	0.000	0.000	0.000	0.000
310	A	329	SER	0	-0.016	-0.017	55.980	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	330	GLN	0	-0.033	-0.008	56.957	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	331	PRO	0	0.010	0.000	54.143	0.000	0.000	0.000	0.000	0.000	0.000
313	A	332	ASP	-1	-0.877	-0.944	56.719	-0.031	-0.031	0.000	0.000	0.000	0.000
314	A	333	TYR	0	-0.039	-0.022	53.752	0.001	0.001	0.000	0.000	0.000	0.000
315	A	334	LEU	0	-0.060	-0.037	56.171	0.001	0.001	0.000	0.000	0.000	0.000
316	A	335	GLU	-1	-0.780	-0.865	59.899	-0.027	-0.027	0.000	0.000	0.000	0.000
317	A	336	SER	0	-0.143	-0.061	61.477	0.001	0.001	0.000	0.000	0.000	0.000
318	A	337	LEU	0	-0.012	-0.003	58.072	0.001	0.001	0.000	0.000	0.000	0.000
319	A	338	ASP	-1	-0.782	-0.895	62.805	-0.017	-0.017	0.000	0.000	0.000	0.000
320	A	339	TYR	0	0.021	-0.021	66.190	0.001	0.001	0.000	0.000	0.000	0.000
321	A	340	SER	0	-0.061	-0.018	68.373	0.002	0.002	0.000	0.000	0.000	0.000
322	A	341	GLN	0	0.094	0.034	63.866	0.001	0.001	0.000	0.000	0.000	0.000
323	A	342	LEU	0	-0.010	0.008	64.607	0.001	0.001	0.000	0.000	0.000	0.000
324	A	343	PHE	0	0.008	-0.005	66.713	0.001	0.001	0.000	0.000	0.000	0.000
325	A	344	SER	0	-0.005	0.002	67.229	0.001	0.001	0.000	0.000	0.000	0.000
326	A	345	ILE	0	-0.004	0.000	62.518	0.001	0.001	0.000	0.000	0.000	0.000
327	A	346	LEU	0	0.001	0.011	66.359	0.001	0.001	0.000	0.000	0.000	0.000
328	A	347	TYR	0	-0.034	-0.041	68.700	0.001	0.001	0.000	0.000	0.000	0.000
329	A	348	ALA	0	-0.012	-0.011	67.311	0.001	0.001	0.000	0.000	0.000	0.000
330	A	349	LEU	0	-0.017	-0.007	63.532	0.001	0.001	0.000	0.000	0.000	0.000
331	A	350	TYR	0	-0.023	-0.009	65.786	0.001	0.001	0.000	0.000	0.000	0.000
332	A	351	PRO	0	0.017	0.024	70.949	0.000	0.000	0.000	0.000	0.000	0.000
333	A	352	ILE	0	-0.040	-0.003	74.047	0.000	0.000	0.000	0.000	0.000	0.000
334	A	353	ASN	0	-0.017	-0.014	73.530	0.000	0.000	0.000	0.000	0.000	0.000
335	A	354	PHE	0	0.003	0.017	72.205	0.000	0.000	0.000	0.000	0.000	0.000
336	A	355	LEU	0	-0.018	-0.033	74.408	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	356	GLU	-1	-1.015	-0.994	77.848	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	357	PHE	0	-0.017	-0.020	74.420	0.000	0.000	0.000	0.000	0.000	0.000
339	A	358	LEU	0	-0.014	-0.012	75.094	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	359	ARG	1	0.969	0.976	78.536	0.005	0.005	0.000	0.000	0.000	0.000
341	A	360	ASP	-1	-0.911	-0.968	81.235	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	361	PRO	0	0.037	0.048	77.573	0.000	0.000	0.000	0.000	0.000	0.000
343	A	362	LYS	1	0.984	0.976	78.904	0.009	0.009	0.000	0.000	0.000	0.000
344	A	363	LEU	0	-0.013	0.008	80.883	0.001	0.001	0.000	0.000	0.000	0.000
345	A	364	TYR	0	-0.022	-0.038	74.301	0.000	0.000	0.000	0.000	0.000	0.000
346	A	365	ALA	0	-0.010	0.001	76.710	0.001	0.001	0.000	0.000	0.000	0.000
347	A	366	SER	0	-0.003	-0.005	77.643	0.001	0.001	0.000	0.000	0.000	0.000
348	A	367	LYS	1	0.909	0.965	79.985	0.003	0.003	0.000	0.000	0.000	0.000
349	A	368	HIS	1	0.840	0.916	74.417	0.003	0.003	0.000	0.000	0.000	0.000
350	A	369	ASN	0	-0.036	-0.003	73.033	0.000	0.000	0.000	0.000	0.000	0.000
351	A	370	PHE	0	0.023	0.014	72.366	0.000	0.000	0.000	0.000	0.000	0.000
352	A	371	GLN	0	-0.007	-0.008	73.790	0.000	0.000	0.000	0.000	0.000	0.000
353	A	372	ILE	0	-0.012	0.001	74.175	0.000	0.000	0.000	0.000	0.000	0.000
354	A	373	ARG	1	0.919	0.962	69.282	0.011	0.011	0.000	0.000	0.000	0.000
355	A	374	TYR	0	0.019	0.003	69.717	0.000	0.000	0.000	0.000	0.000	0.000
356	A	375	SER	0	-0.062	-0.018	76.439	0.001	0.001	0.000	0.000	0.000	0.000
357	A	376	PHE	0	0.031	0.003	78.228	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	377	ASN	0	0.053	0.026	80.224	0.001	0.001	0.000	0.000	0.000	0.000
359	A	378	GLN	0	0.080	0.015	82.280	0.000	0.000	0.000	0.000	0.000	0.000
360	A	379	GLU	-1	-0.883	-0.933	83.438	-0.008	-0.008	0.000	0.000	0.000	0.000
361	A	380	LEU	0	-0.001	0.021	80.640	0.000	0.000	0.000	0.000	0.000	0.000
362	A	381	LEU	0	-0.017	-0.010	77.273	0.000	0.000	0.000	0.000	0.000	0.000
363	A	382	SER	0	0.020	-0.013	79.820	0.000	0.000	0.000	0.000	0.000	0.000
364	A	383	THR	0	0.027	0.005	82.096	0.000	0.000	0.000	0.000	0.000	0.000
365	A	384	LYS	1	0.909	0.958	75.827	0.015	0.015	0.000	0.000	0.000	0.000
366	A	385	SER	0	-0.026	-0.036	77.080	0.000	0.000	0.000	0.000	0.000	0.000
367	A	386	ASP	-1	-0.937	-0.948	78.058	-0.008	-0.008	0.000	0.000	0.000	0.000
368	A	387	GLY	0	0.022	0.008	79.133	0.000	0.000	0.000	0.000	0.000	0.000
369	A	388	LEU	0	-0.057	-0.033	72.850	0.000	0.000	0.000	0.000	0.000	0.000
370	A	389	LEU	0	-0.002	0.016	75.743	0.000	0.000	0.000	0.000	0.000	0.000
371	A	390	GLY	0	0.043	0.022	77.506	0.001	0.001	0.000	0.000	0.000	0.000
372	A	391	ARG	1	0.869	0.940	74.145	0.012	0.012	0.000	0.000	0.000	0.000
373	A	392	HIS	0	-0.041	-0.019	71.668	0.000	0.000	0.000	0.000	0.000	0.000
374	A	393	LEU	0	0.028	0.022	74.118	0.000	0.000	0.000	0.000	0.000	0.000
375	A	394	ALA	0	0.051	0.032	76.115	0.000	0.000	0.000	0.000	0.000	0.000
376	A	395	HIS	0	-0.026	-0.003	70.807	0.001	0.001	0.000	0.000	0.000	0.000
377	A	396	SER	0	0.007	-0.013	74.360	0.001	0.001	0.000	0.000	0.000	0.000
378	A	397	ASN	0	0.041	0.001	71.925	0.001	0.001	0.000	0.000	0.000	0.000
379	A	398	PHE	0	0.001	0.008	75.860	0.001	0.001	0.000	0.000	0.000	0.000
380	A	399	LEU	0	-0.068	-0.023	78.917	0.000	0.000	0.000	0.000	0.000	0.000
381	A	400	LYS	1	0.893	0.942	73.924	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	401	TYR	0	-0.021	0.005	72.363	0.000	0.000	0.000	0.000	0.000	0.000
383	A	402	THR	0	0.041	0.022	77.424	0.000	0.000	0.000	0.000	0.000	0.000
384	A	403	ALA	0	0.097	0.033	77.041	0.000	0.000	0.000	0.000	0.000	0.000
385	A	404	GLU	-1	-0.879	-0.952	75.861	0.000	0.000	0.000	0.000	0.000	0.000
386	A	405	THR	0	-0.021	-0.017	74.927	0.000	0.000	0.000	0.000	0.000	0.000
387	A	406	GLU	-1	-0.769	-0.869	72.016	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	407	LEU	0	0.004	0.007	70.776	0.000	0.000	0.000	0.000	0.000	0.000
389	A	408	THR	0	-0.064	-0.025	69.861	0.001	0.001	0.000	0.000	0.000	0.000
390	A	409	ASP	-1	-0.880	-0.952	70.943	0.005	0.005	0.000	0.000	0.000	0.000
391	A	410	LYS	1	1.036	0.993	65.319	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	411	SER	0	0.004	0.017	66.248	0.000	0.000	0.000	0.000	0.000	0.000
393	A	412	ARG	1	0.842	0.916	67.645	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	413	TRP	0	-0.044	-0.022	63.147	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	414	THR	0	0.053	0.046	63.021	0.001	0.001	0.000	0.000	0.000	0.000
396	A	415	ARG	1	0.874	0.937	64.030	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	416	LEU	0	0.000	-0.012	60.525	0.000	0.000	0.000	0.000	0.000	0.000
398	A	417	ASP	-1	-0.840	-0.922	58.801	0.005	0.005	0.000	0.000	0.000	0.000
399	A	418	SER	0	-0.060	-0.023	60.685	0.000	0.000	0.000	0.000	0.000	0.000
400	A	419	ILE	0	-0.032	-0.023	63.027	0.000	0.000	0.000	0.000	0.000	0.000
401	A	420	ALA	0	0.023	0.021	58.004	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	421	VAL	0	0.021	0.016	58.288	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	422	VAL	0	0.002	0.004	59.513	0.000	0.000	0.000	0.000	0.000	0.000
404	A	423	ALA	0	0.011	0.008	60.433	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	424	LEU	0	0.015	0.006	53.579	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	425	CYS	0	-0.009	0.009	57.519	0.000	0.000	0.000	0.000	0.000	0.000
407	A	426	ASN	0	-0.034	-0.013	59.123	0.000	0.000	0.000	0.000	0.000	0.000
408	A	427	SER	0	-0.096	-0.069	56.356	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	428	LEU	0	0.007	-0.004	52.997	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	429	ASN	0	-0.042	-0.006	56.715	0.001	0.001	0.000	0.000	0.000	0.000
411	A	430	ALA	0	-0.029	0.003	58.206	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	431	VAL	0	-0.019	-0.014	59.842	-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:0:MET)