FMO DATABASE

FMODB ID: JQM69

Calculation Name: 3BG2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BG2

Chain ID: A

ChEMBL ID:

UniProt ID: A3XHN1

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	410
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7414959.781655
FMO2-HF: Nuclear repulsion	7253279.136825
FMO2-HF: Total energy	-161680.644829
FMO2-MP2: Total energy	-162158.325239

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:2:MET)

Summations of interaction energy for fragment #1(A:2: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.
-31.086	-20.283	30.673	-13.317	-28.158	-0.069

Interaction energy analysis for fragmet #1(A:2:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : 0.012

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	4	TRP	0	0.058	0.005	3.875	0.483	2.892	-0.012	-1.214	-1.183	0.004
4	A	5	GLU	-1	-0.802	-0.880	6.069	-0.651	-0.651	0.000	0.000	0.000	0.000
5	A	6	HIS	0	0.012	0.014	5.733	0.432	0.432	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.009	0.007	2.486	-0.270	-0.767	4.697	-0.884	-3.316	0.005
7	A	8	LEU	0	-0.015	-0.002	5.659	0.073	0.073	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.023	-0.041	8.981	-0.286	-0.286	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.015	0.005	10.977	0.046	0.046	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.807	0.918	13.726	-0.790	-0.790	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.796	0.900	15.273	-0.367	-0.367	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.103	0.046	17.814	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.019	0.011	19.098	-0.059	-0.059	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.812	-0.859	18.437	0.362	0.362	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.010	-0.015	19.355	0.034	0.034	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.000	0.003	19.722	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.829	0.912	10.210	-0.638	-0.638	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.848	0.898	16.668	-0.398	-0.398	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.025	0.010	15.432	0.037	0.037	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.781	0.856	15.098	-0.130	-0.130	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.002	-0.006	16.976	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.910	-0.944	19.876	0.070	0.070	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.080	-0.035	18.917	0.044	0.044	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.787	-0.859	21.941	0.087	0.087	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.821	-0.921	22.503	0.110	0.110	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.105	-0.065	24.467	0.011	0.011	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.751	0.854	25.149	-0.160	-0.160	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.040	0.042	18.121	0.026	0.026	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.016	-0.020	18.656	0.011	0.011	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.050	0.000	13.471	0.005	0.005	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.748	-0.842	17.990	0.205	0.205	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.041	-0.014	21.635	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.727	-0.825	17.415	0.504	0.504	0.000	0.000	0.000	0.000
34	A	35	TYR	0	0.024	-0.002	20.791	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.835	-0.910	22.481	0.167	0.167	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.818	0.896	22.464	-0.329	-0.329	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.002	0.008	19.321	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.029	0.035	23.968	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.045	-0.039	27.085	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.051	-0.016	25.889	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.003	-0.015	27.936	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	43	PRO	0	0.022	0.012	25.650	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	44	PHE	0	0.101	0.074	24.323	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.960	0.981	26.695	-0.157	-0.157	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.073	-0.050	28.644	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.022	0.005	24.708	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.064	-0.026	29.446	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.934	-0.951	32.780	0.097	0.097	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.810	0.887	28.488	-0.158	-0.158	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.019	-0.017	31.853	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	52	GLN	0	0.064	0.020	26.444	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.028	-0.036	30.028	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.035	0.029	30.192	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.019	0.008	33.863	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.071	0.018	37.467	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.043	-0.027	39.756	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.888	0.955	43.615	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.018	-0.034	41.385	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.768	-0.831	39.964	0.030	0.030	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.046	-0.044	33.119	0.004	0.004	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.003	-0.006	34.315	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	63	HIS	1	0.738	0.836	29.789	-0.061	-0.061	0.000	0.000	0.000	0.000
63	A	64	THR	0	0.011	0.017	31.776	0.003	0.003	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.792	0.863	25.555	-0.152	-0.152	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.038	0.002	26.974	0.008	0.008	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.010	-0.012	27.478	0.007	0.007	0.000	0.000	0.000	0.000
67	A	68	HIS	0	0.000	0.002	24.461	0.010	0.010	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.035	0.003	23.286	0.006	0.006	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.037	-0.008	23.194	0.016	0.016	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.807	-0.883	24.854	0.077	0.077	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.066	0.022	19.711	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.072	-0.044	20.342	0.011	0.011	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.016	-0.004	21.160	0.008	0.008	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.025	0.010	20.059	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.058	0.015	17.612	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.750	0.842	17.720	-0.176	-0.176	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.037	-0.019	19.886	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.018	0.011	16.227	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.032	0.018	15.060	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.875	0.934	15.859	-0.078	-0.078	0.000	0.000	0.000	0.000
81	A	82	MET	0	-0.071	-0.025	18.272	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.023	0.019	12.085	-0.052	-0.052	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.034	0.013	13.893	-0.060	-0.060	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.747	0.847	14.928	0.132	0.132	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.866	0.920	16.015	0.188	0.188	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.006	0.003	8.998	-0.073	-0.073	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.040	-0.019	12.926	-0.097	-0.097	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.832	-0.896	15.003	-0.254	-0.254	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.800	0.912	10.514	1.223	1.223	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.066	-0.055	8.760	-0.198	-0.198	0.000	0.000	0.000	0.000
91	A	92	PRO	0	0.052	0.032	13.065	0.074	0.074	0.000	0.000	0.000	0.000
92	A	93	HIS	0	-0.027	-0.035	10.096	0.191	0.191	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.002	0.000	9.576	0.099	0.099	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.767	-0.864	13.649	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.059	-0.040	17.233	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.031	-0.007	16.169	0.010	0.010	0.000	0.000	0.000	0.000
97	A	98	TYR	0	-0.024	-0.014	12.743	0.062	0.062	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.028	0.021	16.228	0.059	0.059	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.074	-0.048	10.784	0.054	0.054	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.806	0.874	15.783	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.026	0.003	16.857	0.044	0.044	0.000	0.000	0.000	0.000
102	A	103	ASN	0	0.035	0.004	17.706	0.024	0.024	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.730	-0.826	15.350	0.181	0.181	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.042	0.019	10.240	0.079	0.079	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.013	0.003	14.580	0.043	0.043	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.017	0.002	17.812	0.017	0.017	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.025	-0.007	11.398	0.025	0.025	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.001	0.004	12.615	0.045	0.045	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.011	0.011	14.789	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.003	-0.007	17.302	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.005	-0.008	13.429	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.007	0.014	15.474	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.032	-0.015	17.458	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.031	-0.026	18.219	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	116	HIS	0	0.004	0.011	13.377	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.728	-0.840	18.459	0.162	0.162	0.000	0.000	0.000	0.000
117	A	118	ILE	0	-0.067	-0.029	20.592	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.019	0.006	21.837	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	120	ASN	0	-0.002	0.006	21.368	0.004	0.004	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.031	0.030	23.916	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.005	0.003	27.410	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.015	-0.020	30.262	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.061	0.047	26.772	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	125	HIS	0	0.028	-0.006	21.854	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.040	-0.060	26.520	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.005	0.008	29.250	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.781	-0.888	22.190	0.161	0.161	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.836	0.913	26.635	-0.077	-0.077	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.012	0.008	28.846	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	131	ILE	0	-0.007	0.001	27.585	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.023	0.016	27.994	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.834	-0.921	28.611	0.080	0.080	0.000	0.000	0.000	0.000
133	A	134	PHE	0	-0.016	-0.011	32.119	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	135	PHE	0	0.020	0.002	29.939	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.930	0.986	30.623	-0.092	-0.092	0.000	0.000	0.000	0.000
136	A	137	ASN	0	-0.128	-0.105	32.371	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.001	0.020	35.562	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.060	-0.057	37.164	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.069	0.031	34.087	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.934	0.975	34.112	-0.076	-0.076	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.793	0.881	35.209	-0.094	-0.094	0.000	0.000	0.000	0.000
142	A	143	TYR	0	0.008	-0.039	33.193	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.826	0.904	32.212	-0.109	-0.109	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.894	-0.927	32.691	0.108	0.108	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.073	-0.042	33.770	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.003	0.014	28.805	0.007	0.007	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.027	-0.048	25.586	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.001	-0.014	24.614	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.802	0.883	17.762	-0.347	-0.347	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.784	-0.847	22.755	0.212	0.212	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.023	-0.027	25.050	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	153	GLN	0	-0.001	-0.016	22.113	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.732	-0.832	20.735	0.289	0.289	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.024	0.001	22.815	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.062	-0.021	26.038	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.888	0.944	21.883	-0.133	-0.133	0.000	0.000	0.000	0.000
157	A	158	PHE	0	0.039	0.044	21.885	0.016	0.016	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.828	-0.900	17.570	0.219	0.219	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.033	0.006	20.428	0.022	0.022	0.000	0.000	0.000	0.000
160	A	161	ASN	0	0.008	-0.017	15.602	0.020	0.020	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.034	-0.002	16.584	0.046	0.046	0.000	0.000	0.000	0.000
162	A	163	ASN	0	-0.027	-0.040	17.512	0.030	0.030	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.005	0.004	19.064	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	PHE	0	0.001	-0.004	12.854	0.020	0.020	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.837	0.936	17.184	-0.286	-0.286	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.038	-0.027	20.426	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.025	-0.008	17.211	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.083	-0.051	18.630	0.007	0.007	0.000	0.000	0.000	0.000
169	A	170	GLN	0	0.001	-0.003	20.764	0.003	0.003	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.000	-0.013	23.832	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.977	0.993	26.053	-0.211	-0.211	0.000	0.000	0.000	0.000
172	A	173	PRO	0	0.030	0.004	29.770	0.005	0.005	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.007	0.009	32.444	0.001	0.001	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.049	-0.028	28.323	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	176	GLN	0	0.011	0.029	26.513	0.025	0.025	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.063	0.013	22.494	0.007	0.007	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.022	0.032	22.036	0.028	0.028	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.031	-0.022	21.557	-0.025	-0.025	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.777	0.882	20.351	-0.367	-0.367	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.029	0.015	17.077	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.026	-0.038	14.992	0.009	0.009	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.022	-0.056	11.266	0.010	0.010	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.025	0.032	9.650	0.242	0.242	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.048	-0.042	10.445	0.125	0.125	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.027	-0.011	12.450	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.017	0.006	8.151	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.035	-0.019	7.903	-0.067	-0.067	0.000	0.000	0.000	0.000
188	A	189	PHE	0	-0.006	-0.005	9.665	-0.190	-0.190	0.000	0.000	0.000	0.000
189	A	190	MET	0	-0.045	0.019	7.888	-0.196	-0.196	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.909	0.946	7.900	-0.265	-0.265	0.000	0.000	0.000	0.000
191	A	192	TYR	0	-0.044	-0.009	9.368	-0.154	-0.154	0.000	0.000	0.000	0.000
192	A	193	PRO	0	0.037	0.025	5.415	0.068	0.068	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.884	0.932	8.504	-0.235	-0.235	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.662	-0.780	11.726	0.410	0.410	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.009	-0.040	15.464	-0.030	-0.030	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.104	-0.085	16.607	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	209	LYS	1	0.925	0.954	15.243	-0.080	-0.080	0.000	0.000	0.000	0.000
198	A	210	TYR	0	-0.086	-0.059	13.562	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	211	GLY	0	0.071	0.025	12.344	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	212	PHE	0	-0.039	-0.025	11.110	0.037	0.037	0.000	0.000	0.000	0.000
201	A	213	PHE	0	0.026	0.024	15.820	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	214	GLN	0	-0.018	-0.057	18.355	0.035	0.035	0.000	0.000	0.000	0.000
203	A	215	SER	0	-0.056	-0.059	20.441	0.008	0.008	0.000	0.000	0.000	0.000
204	A	216	GLU	-1	-0.766	-0.854	17.162	0.363	0.363	0.000	0.000	0.000	0.000
205	A	217	ARG	1	0.723	0.827	15.591	-0.433	-0.433	0.000	0.000	0.000	0.000
206	A	218	ALA	0	0.021	0.003	15.158	0.081	0.081	0.000	0.000	0.000	0.000
207	A	219	LEU	0	-0.043	-0.005	15.353	0.035	0.035	0.000	0.000	0.000	0.000
208	A	220	PHE	0	0.053	0.010	7.268	0.135	0.135	0.000	0.000	0.000	0.000
209	A	221	GLU	-1	-0.793	-0.877	11.114	0.877	0.877	0.000	0.000	0.000	0.000
210	A	222	ASP	-1	-0.816	-0.870	11.816	0.907	0.907	0.000	0.000	0.000	0.000
211	A	223	VAL	0	-0.014	-0.018	9.701	0.101	0.101	0.000	0.000	0.000	0.000
212	A	224	ALA	0	0.010	-0.002	7.156	0.348	0.348	0.000	0.000	0.000	0.000
213	A	225	GLN	0	-0.045	-0.016	6.933	0.588	0.588	0.000	0.000	0.000	0.000
214	A	226	GLU	-1	-0.806	-0.862	8.724	0.797	0.797	0.000	0.000	0.000	0.000
215	A	227	LEU	0	-0.064	-0.026	5.721	-0.142	-0.142	0.000	0.000	0.000	0.000
216	A	228	GLY	0	-0.031	0.002	4.385	0.163	0.376	-0.001	-0.039	-0.172	0.000
217	A	229	LEU	0	-0.019	-0.015	2.509	-1.956	-0.326	5.977	-2.577	-5.030	-0.014
218	A	230	LEU	0	0.021	0.009	2.026	-4.934	-3.982	5.465	-0.926	-5.491	0.006
219	A	231	LYS	1	0.866	0.950	3.818	-2.069	-1.906	0.002	0.015	-0.179	0.000
220	A	232	ARG	1	0.835	0.898	5.918	0.207	0.207	0.000	0.000	0.000	0.000
221	A	233	SER	0	-0.049	-0.026	8.631	-0.139	-0.139	0.000	0.000	0.000	0.000
222	A	234	THR	0	0.005	-0.012	11.938	0.094	0.094	0.000	0.000	0.000	0.000
223	A	235	THR	0	-0.016	-0.033	14.390	0.010	0.010	0.000	0.000	0.000	0.000
224	A	236	ASP	-1	-0.904	-0.928	15.455	0.327	0.327	0.000	0.000	0.000	0.000
225	A	237	ASP	-1	-0.784	-0.829	16.153	0.297	0.297	0.000	0.000	0.000	0.000
226	A	238	VAL	0	-0.039	0.008	11.807	0.023	0.023	0.000	0.000	0.000	0.000
227	A	239	SER	0	0.015	-0.020	9.649	-0.048	-0.048	0.000	0.000	0.000	0.000
228	A	240	TRP	0	0.003	-0.002	4.393	-0.113	-0.012	-0.001	-0.005	-0.095	0.000
229	A	241	SER	0	0.047	0.024	2.181	-0.109	-0.566	2.451	-0.652	-1.342	0.001
230	A	242	ARG	1	0.704	0.825	2.653	-1.363	-0.381	1.197	-0.792	-1.387	-0.011
231	A	243	HIS	0	0.039	0.026	2.516	-3.172	-1.693	1.587	-1.088	-1.978	-0.013
232	A	244	PRO	0	0.056	0.011	2.905	-1.970	-1.863	2.267	-0.605	-1.769	0.000
233	A	245	LEU	0	0.024	0.000	5.887	-0.642	-0.642	0.000	0.000	0.000	0.000
234	A	246	ALA	0	0.035	0.023	7.088	-0.246	-0.246	0.000	0.000	0.000	0.000
235	A	247	TYR	0	-0.053	-0.028	5.199	-0.219	-0.219	0.000	0.000	0.000	0.000
236	A	248	LEU	0	-0.028	-0.010	9.831	-0.073	-0.073	0.000	0.000	0.000	0.000
237	A	249	VAL	0	-0.016	-0.009	11.849	-0.041	-0.041	0.000	0.000	0.000	0.000
238	A	250	GLU	-1	-0.835	-0.898	12.130	-0.017	-0.017	0.000	0.000	0.000	0.000
239	A	251	ALA	0	0.041	0.028	13.872	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	252	ALA	0	-0.024	-0.014	16.017	-0.018	-0.018	0.000	0.000	0.000	0.000
241	A	253	ASP	-1	-0.790	-0.886	17.251	0.186	0.186	0.000	0.000	0.000	0.000
242	A	254	ASP	-1	-0.877	-0.940	16.508	0.015	0.015	0.000	0.000	0.000	0.000
243	A	255	ILE	0	-0.040	-0.011	19.566	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	256	CYS	0	-0.047	-0.010	21.732	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	257	TYR	0	0.001	-0.012	21.576	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	258	THR	0	-0.057	-0.022	22.956	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	259	ILE	0	-0.046	-0.028	25.478	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	260	ILE	0	-0.003	-0.004	26.062	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	261	ASP	-1	-0.778	-0.867	27.400	0.067	0.067	0.000	0.000	0.000	0.000
250	A	262	PHE	0	0.024	0.011	29.787	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	263	GLU	-1	-0.765	-0.864	31.552	0.031	0.031	0.000	0.000	0.000	0.000
252	A	264	ASP	-1	-0.767	-0.864	32.746	0.054	0.054	0.000	0.000	0.000	0.000
253	A	265	GLY	0	0.004	-0.009	33.903	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	266	ILE	0	-0.021	-0.002	35.687	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	267	ASN	0	-0.001	-0.004	36.428	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	268	LEU	0	-0.059	-0.031	36.540	0.000	0.000	0.000	0.000	0.000	0.000
257	A	269	GLY	0	-0.063	-0.022	40.092	0.000	0.000	0.000	0.000	0.000	0.000
258	A	270	LEU	0	-0.063	-0.025	37.115	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	271	ILE	0	-0.022	-0.012	34.305	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	272	PRO	0	-0.036	-0.028	38.879	0.000	0.000	0.000	0.000	0.000	0.000
261	A	273	GLU	-1	-0.786	-0.859	40.841	0.000	0.000	0.000	0.000	0.000	0.000
262	A	293	TYR	0	0.033	0.006	39.484	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	294	ASN	0	0.015	-0.009	42.154	0.002	0.002	0.000	0.000	0.000	0.000
264	A	295	ALA	0	-0.017	0.002	45.663	0.001	0.001	0.000	0.000	0.000	0.000
265	A	296	LEU	0	-0.036	-0.008	40.566	0.002	0.002	0.000	0.000	0.000	0.000
266	A	297	GLN	0	0.008	-0.002	44.914	0.000	0.000	0.000	0.000	0.000	0.000
267	A	298	GLU	-1	-0.875	-0.925	44.741	0.011	0.011	0.000	0.000	0.000	0.000
268	A	299	THR	0	-0.010	-0.003	42.361	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	300	SER	0	0.058	0.016	39.320	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	301	ASP	-1	-0.921	-0.943	38.552	0.015	0.015	0.000	0.000	0.000	0.000
271	A	302	ARG	1	0.705	0.813	38.896	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	303	VAL	0	0.011	0.009	35.203	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	304	SER	0	0.017	-0.002	34.682	0.001	0.001	0.000	0.000	0.000	0.000
274	A	305	TYR	0	-0.061	-0.030	34.086	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	306	LEU	0	-0.007	-0.008	34.191	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	307	ARG	1	0.852	0.902	29.576	-0.035	-0.035	0.000	0.000	0.000	0.000
277	A	308	ALA	0	-0.035	-0.019	29.595	0.000	0.000	0.000	0.000	0.000	0.000
278	A	309	LEU	0	-0.008	-0.004	29.534	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	310	ALA	0	0.018	0.028	28.553	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	311	ILE	0	0.040	0.014	24.383	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	312	GLY	0	0.010	0.005	24.613	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	313	THR	0	-0.045	-0.030	25.368	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	314	LEU	0	0.044	0.016	22.177	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	315	ILE	0	0.007	0.016	20.600	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	316	ASN	0	-0.056	-0.043	20.242	-0.020	-0.020	0.000	0.000	0.000	0.000
286	A	317	GLU	-1	-0.720	-0.817	20.656	-0.149	-0.149	0.000	0.000	0.000	0.000
287	A	318	SER	0	0.012	0.001	16.724	-0.035	-0.035	0.000	0.000	0.000	0.000
288	A	319	VAL	0	-0.021	-0.014	16.146	-0.025	-0.025	0.000	0.000	0.000	0.000
289	A	320	ASP	-1	-0.826	-0.911	16.149	-0.281	-0.281	0.000	0.000	0.000	0.000
290	A	321	THR	0	-0.071	-0.035	14.872	-0.065	-0.065	0.000	0.000	0.000	0.000
291	A	322	PHE	0	0.006	-0.012	8.452	-0.095	-0.095	0.000	0.000	0.000	0.000
292	A	323	MET	0	-0.029	-0.024	12.314	-0.110	-0.110	0.000	0.000	0.000	0.000
293	A	324	LYS	1	0.879	0.960	13.586	0.248	0.248	0.000	0.000	0.000	0.000
294	A	325	TYR	0	0.026	0.002	11.596	0.024	0.024	0.000	0.000	0.000	0.000
295	A	326	GLU	-1	-0.746	-0.837	7.301	-1.956	-1.956	0.000	0.000	0.000	0.000
296	A	327	GLU	-1	-0.861	-0.929	7.121	-1.598	-1.598	0.000	0.000	0.000	0.000
297	A	328	GLU	-1	-0.888	-0.955	6.541	-1.341	-1.341	0.000	0.000	0.000	0.000
298	A	329	ILE	0	-0.051	-0.021	5.948	-0.238	-0.238	0.000	0.000	0.000	0.000
299	A	330	LEU	0	-0.044	-0.013	2.228	-2.393	-0.559	1.668	-1.005	-2.497	-0.001
300	A	331	ALA	0	-0.013	-0.008	2.031	-11.276	-9.855	5.370	-3.455	-3.336	-0.046
301	A	332	GLY	0	-0.027	-0.018	3.706	0.714	1.084	0.005	-0.072	-0.303	0.000
302	A	333	THR	0	-0.023	-0.016	4.137	0.521	0.617	0.001	-0.018	-0.080	0.000
303	A	334	PHE	0	0.010	0.021	7.204	0.232	0.232	0.000	0.000	0.000	0.000
304	A	335	ASP	-1	-0.886	-0.936	8.943	-0.377	-0.377	0.000	0.000	0.000	0.000
305	A	336	GLN	0	-0.081	-0.043	10.863	0.082	0.082	0.000	0.000	0.000	0.000
306	A	337	SER	0	0.032	0.000	11.396	-0.045	-0.045	0.000	0.000	0.000	0.000
307	A	338	LEU	0	-0.054	-0.040	11.934	-0.046	-0.046	0.000	0.000	0.000	0.000
308	A	339	ILE	0	0.056	0.022	14.627	-0.020	-0.020	0.000	0.000	0.000	0.000
309	A	340	ASP	-1	-0.805	-0.868	16.169	-0.125	-0.125	0.000	0.000	0.000	0.000
310	A	341	LYS	1	0.810	0.904	14.376	0.380	0.380	0.000	0.000	0.000	0.000
311	A	342	SER	0	-0.061	-0.037	18.643	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	343	ASN	0	-0.069	-0.064	21.554	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	344	TYR	0	-0.033	-0.020	24.695	0.012	0.012	0.000	0.000	0.000	0.000
314	A	345	GLN	0	-0.024	-0.005	21.277	0.024	0.024	0.000	0.000	0.000	0.000
315	A	346	ALA	0	0.013	0.020	24.607	0.011	0.011	0.000	0.000	0.000	0.000
316	A	347	GLN	0	0.051	0.024	28.228	0.010	0.010	0.000	0.000	0.000	0.000
317	A	348	ILE	0	0.004	0.000	22.640	0.009	0.009	0.000	0.000	0.000	0.000
318	A	349	THR	0	0.002	-0.004	25.878	0.011	0.011	0.000	0.000	0.000	0.000
319	A	350	ASP	-1	-0.904	-0.952	27.249	-0.028	-0.028	0.000	0.000	0.000	0.000
320	A	351	ILE	0	-0.025	-0.006	28.680	0.006	0.006	0.000	0.000	0.000	0.000
321	A	352	ILE	0	0.014	0.021	23.827	0.009	0.009	0.000	0.000	0.000	0.000
322	A	353	ASN	0	-0.066	-0.044	28.266	0.008	0.008	0.000	0.000	0.000	0.000
323	A	354	LEU	0	0.032	0.022	30.980	0.005	0.005	0.000	0.000	0.000	0.000
324	A	355	SER	0	0.023	-0.015	29.936	0.005	0.005	0.000	0.000	0.000	0.000
325	A	356	ILE	0	-0.049	-0.025	27.719	0.007	0.007	0.000	0.000	0.000	0.000
326	A	357	GLU	-1	-0.869	-0.918	31.912	0.007	0.007	0.000	0.000	0.000	0.000
327	A	358	ARG	1	0.770	0.873	35.262	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	359	ILE	0	0.021	0.021	32.029	0.002	0.002	0.000	0.000	0.000	0.000
329	A	360	TYR	0	-0.053	-0.042	27.980	0.005	0.005	0.000	0.000	0.000	0.000
330	A	361	ASN	0	-0.066	-0.028	32.775	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	362	SER	0	0.004	0.004	35.865	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	363	ARG	1	0.821	0.880	38.151	-0.033	-0.033	0.000	0.000	0.000	0.000
333	A	364	GLU	-1	-0.861	-0.939	39.843	0.038	0.038	0.000	0.000	0.000	0.000
334	A	365	VAL	0	-0.004	0.015	33.265	0.005	0.005	0.000	0.000	0.000	0.000
335	A	366	ILE	0	0.029	0.018	36.220	0.005	0.005	0.000	0.000	0.000	0.000
336	A	367	GLU	-1	-0.866	-0.927	37.472	0.044	0.044	0.000	0.000	0.000	0.000
337	A	368	LYS	1	0.857	0.943	34.150	-0.074	-0.074	0.000	0.000	0.000	0.000
338	A	369	GLU	-1	-0.824	-0.888	31.180	0.076	0.076	0.000	0.000	0.000	0.000
339	A	370	ILE	0	-0.031	-0.013	35.047	0.004	0.004	0.000	0.000	0.000	0.000
340	A	371	ALA	0	-0.023	-0.015	37.919	0.002	0.002	0.000	0.000	0.000	0.000
341	A	372	GLY	0	0.029	-0.002	34.804	0.003	0.003	0.000	0.000	0.000	0.000
342	A	373	TYR	0	0.031	0.006	32.603	0.006	0.006	0.000	0.000	0.000	0.000
343	A	374	GLU	-1	-0.762	-0.822	35.879	0.073	0.073	0.000	0.000	0.000	0.000
344	A	375	ILE	0	-0.037	-0.013	36.535	0.002	0.002	0.000	0.000	0.000	0.000
345	A	376	LEU	0	0.019	0.014	31.278	0.003	0.003	0.000	0.000	0.000	0.000
346	A	377	SER	0	0.005	-0.011	35.103	0.005	0.005	0.000	0.000	0.000	0.000
347	A	378	THR	0	-0.056	-0.024	36.720	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	379	LEU	0	-0.049	-0.026	36.067	0.000	0.000	0.000	0.000	0.000	0.000
349	A	380	LEU	0	0.022	0.017	31.412	0.004	0.004	0.000	0.000	0.000	0.000
350	A	381	GLU	-1	-0.799	-0.886	35.529	0.083	0.083	0.000	0.000	0.000	0.000
351	A	382	ALA	0	-0.033	-0.008	38.693	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	383	ARG	1	0.871	0.913	33.210	-0.141	-0.141	0.000	0.000	0.000	0.000
353	A	384	CYS	0	-0.003	0.011	35.245	0.003	0.003	0.000	0.000	0.000	0.000
354	A	385	ARG	1	0.833	0.893	37.778	-0.081	-0.081	0.000	0.000	0.000	0.000
355	A	386	ALA	0	-0.021	-0.024	40.616	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	387	LEU	0	-0.016	0.001	35.190	0.000	0.000	0.000	0.000	0.000	0.000
357	A	388	ASP	-1	-0.774	-0.819	39.365	0.103	0.103	0.000	0.000	0.000	0.000
358	A	389	ASN	0	-0.056	-0.028	41.521	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	390	ASN	0	0.049	0.033	42.571	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	391	ASP	-1	-0.895	-0.944	44.425	0.085	0.085	0.000	0.000	0.000	0.000
361	A	392	THR	0	-0.056	-0.026	47.523	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	393	HIS	0	0.056	0.016	48.422	0.002	0.002	0.000	0.000	0.000	0.000
363	A	394	TYR	0	-0.022	-0.012	45.836	0.002	0.002	0.000	0.000	0.000	0.000
364	A	395	ASN	0	0.025	-0.001	44.445	0.001	0.001	0.000	0.000	0.000	0.000
365	A	396	GLN	0	0.020	0.027	44.242	0.002	0.002	0.000	0.000	0.000	0.000
366	A	397	LEU	0	-0.010	-0.002	45.347	0.002	0.002	0.000	0.000	0.000	0.000
367	A	398	ILE	0	-0.029	-0.010	41.519	0.002	0.002	0.000	0.000	0.000	0.000
368	A	399	GLN	0	0.043	0.007	37.975	0.005	0.005	0.000	0.000	0.000	0.000
369	A	400	GLN	0	-0.030	-0.023	41.155	0.002	0.002	0.000	0.000	0.000	0.000
370	A	401	LEU	0	-0.084	-0.022	42.079	0.000	0.000	0.000	0.000	0.000	0.000
371	A	402	LEU	0	-0.053	-0.038	37.823	0.001	0.001	0.000	0.000	0.000	0.000
372	A	403	ALA	0	0.031	0.019	36.872	0.008	0.008	0.000	0.000	0.000	0.000
373	A	404	PRO	0	-0.046	-0.011	36.083	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	405	ASN	0	-0.076	-0.052	37.958	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	406	ASP	-1	-0.830	-0.885	32.963	0.176	0.176	0.000	0.000	0.000	0.000
376	A	407	HIS	0	-0.080	-0.041	35.418	-0.011	-0.011	0.000	0.000	0.000	0.000
377	A	408	SER	0	0.011	-0.009	35.272	0.004	0.004	0.000	0.000	0.000	0.000
378	A	409	GLU	-1	-0.860	-0.924	33.925	0.165	0.165	0.000	0.000	0.000	0.000
379	A	410	LYS	1	0.766	0.881	30.242	-0.174	-0.174	0.000	0.000	0.000	0.000
380	A	411	SER	0	0.000	-0.040	29.645	-0.012	-0.012	0.000	0.000	0.000	0.000
381	A	412	LEU	0	0.002	0.003	32.181	0.000	0.000	0.000	0.000	0.000	0.000
382	A	413	TYR	0	0.021	-0.017	22.673	0.003	0.003	0.000	0.000	0.000	0.000
383	A	414	GLU	-1	-0.824	-0.873	27.154	0.225	0.225	0.000	0.000	0.000	0.000
384	A	415	ASN	0	-0.012	-0.013	28.786	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	416	LEU	0	0.021	0.013	30.175	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	417	ILE	0	0.024	0.021	23.648	-0.006	-0.006	0.000	0.000	0.000	0.000
387	A	418	GLN	0	-0.025	-0.013	26.617	0.022	0.022	0.000	0.000	0.000	0.000
388	A	419	ILE	0	-0.003	-0.002	28.848	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	420	CYS	0	-0.043	-0.022	27.310	-0.009	-0.009	0.000	0.000	0.000	0.000
390	A	421	ALA	0	0.039	0.038	25.538	-0.005	-0.005	0.000	0.000	0.000	0.000
391	A	422	GLU	-1	-0.822	-0.875	26.913	0.169	0.169	0.000	0.000	0.000	0.000
392	A	423	VAL	0	-0.025	-0.021	30.238	-0.008	-0.008	0.000	0.000	0.000	0.000
393	A	424	SER	0	-0.048	-0.034	26.782	-0.010	-0.010	0.000	0.000	0.000	0.000
394	A	425	THR	0	-0.035	-0.037	26.410	0.000	0.000	0.000	0.000	0.000	0.000
395	A	426	MET	0	-0.054	-0.006	29.160	-0.006	-0.006	0.000	0.000	0.000	0.000
396	A	427	THR	0	0.003	0.004	32.205	0.001	0.001	0.000	0.000	0.000	0.000
397	A	428	ASP	-1	-0.746	-0.852	33.370	0.099	0.099	0.000	0.000	0.000	0.000
398	A	429	GLY	0	-0.013	-0.009	35.748	-0.005	-0.005	0.000	0.000	0.000	0.000
399	A	430	LYS	1	0.926	0.956	36.549	-0.118	-0.118	0.000	0.000	0.000	0.000
400	A	431	ALA	0	0.058	0.034	35.319	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	432	LEU	0	0.044	0.016	37.461	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	433	ARG	1	0.924	0.960	40.421	-0.078	-0.078	0.000	0.000	0.000	0.000
403	A	434	ASN	0	0.024	0.000	39.889	-0.007	-0.007	0.000	0.000	0.000	0.000
404	A	435	TYR	0	-0.018	-0.024	40.069	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	436	LYS	1	0.947	0.974	41.933	-0.066	-0.066	0.000	0.000	0.000	0.000
406	A	437	LYS	1	0.817	0.900	45.259	-0.064	-0.064	0.000	0.000	0.000	0.000
407	A	438	ILE	0	0.019	0.017	41.548	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	439	LYS	1	0.801	0.892	43.089	-0.071	-0.071	0.000	0.000	0.000	0.000
409	A	440	GLY	0	0.056	0.043	47.290	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	441	LEU	0	-0.062	-0.024	47.994	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:MET)