FMO DATABASE

FMODB ID: 5N3GZ

Calculation Name: 3EOQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EOQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SIV0

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	405
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7035129.251753
FMO2-HF: Nuclear repulsion	6876929.240748
FMO2-HF: Total energy	-158200.011005
FMO2-MP2: Total energy	-158667.275651

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.
-16.876	-9.649	7.991	-5.889	-9.327	-0.03

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 : -0.008 / q_NPA : 0.002

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	ARG	1	0.806	0.906	2.348	-8.180	-3.537	3.958	-3.286	-5.314	-0.009
4	A	4	GLU	-1	-0.818	-0.894	4.091	-1.353	-1.129	0.001	-0.046	-0.180	0.000
5	A	5	ALA	0	-0.033	-0.017	7.380	0.238	0.238	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.843	-0.909	10.136	-0.574	-0.574	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.027	0.004	13.897	0.072	0.072	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.921	0.955	16.588	0.169	0.169	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.039	-0.042	19.803	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.041	0.013	19.144	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.031	0.002	16.487	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.841	0.910	13.206	0.730	0.730	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.013	-0.003	10.750	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.003	-0.010	8.664	-0.130	-0.130	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.014	-0.025	5.971	0.408	0.408	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.753	-0.804	4.476	-4.349	-4.189	-0.001	-0.050	-0.107	0.000
17	A	17	VAL	0	-0.015	-0.009	2.689	0.419	2.188	0.322	-0.614	-1.477	0.001
18	A	18	VAL	0	0.037	0.017	2.222	-4.896	-4.633	3.712	-1.872	-2.103	-0.022
19	A	19	PRO	0	0.024	-0.005	3.896	0.640	0.808	-0.001	-0.021	-0.146	0.000
20	A	20	GLY	0	-0.032	-0.017	7.119	0.144	0.144	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.012	0.012	8.735	0.054	0.054	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.946	0.947	10.339	0.143	0.143	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.022	0.015	12.684	0.042	0.042	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.017	-0.002	10.998	-0.140	-0.140	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.018	0.021	12.245	0.151	0.151	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.004	-0.009	12.742	-0.232	-0.232	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.035	0.001	14.971	0.114	0.114	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.026	-0.005	16.478	-0.089	-0.089	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.011	0.002	16.235	0.030	0.030	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.040	0.017	19.974	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.894	0.973	21.905	0.465	0.465	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.020	-0.034	24.072	0.035	0.035	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.043	0.034	27.570	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.051	0.031	29.981	0.013	0.013	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.761	0.892	29.335	0.303	0.303	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.793	-0.881	29.692	-0.292	-0.292	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.809	-0.845	32.980	-0.208	-0.208	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.036	-0.046	36.103	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.907	0.929	39.585	0.126	0.126	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.886	-0.935	42.407	-0.135	-0.135	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.749	-0.828	37.104	-0.184	-0.184	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.018	0.000	38.620	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.100	0.033	36.737	0.010	0.010	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.056	-0.022	34.845	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.032	-0.043	30.772	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	HIS	0	0.042	0.018	31.486	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.015	-0.015	32.968	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.029	-0.035	31.061	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.849	-0.892	28.061	-0.294	-0.294	0.000	0.000	0.000	0.000
50	A	50	HIS	1	0.864	0.918	30.634	0.212	0.212	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.048	-0.011	33.125	0.009	0.009	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.038	-0.009	27.515	0.009	0.009	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.002	-0.004	25.974	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.825	0.931	31.514	0.169	0.169	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.009	0.007	32.170	0.012	0.012	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.024	0.017	30.498	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.927	-0.979	33.276	-0.121	-0.121	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.961	-0.978	33.308	-0.136	-0.136	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.098	-0.028	29.641	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.752	-0.890	35.052	-0.121	-0.121	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.066	0.027	35.043	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.004	-0.002	34.426	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.056	-0.013	34.635	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.021	0.016	29.483	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.017	-0.005	29.960	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.880	0.922	30.372	0.119	0.119	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.031	-0.006	28.317	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.042	0.015	23.584	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.887	-0.942	26.012	-0.186	-0.186	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.851	0.916	28.025	0.122	0.122	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.049	-0.002	22.700	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.045	-0.015	23.026	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.057	-0.022	22.114	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.008	0.011	20.511	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.019	-0.027	21.352	-0.046	-0.046	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.014	-0.006	22.992	0.053	0.053	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.009	0.002	23.520	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.000	0.009	23.804	0.011	0.011	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.016	-0.022	25.846	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.033	0.027	26.489	0.013	0.013	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.770	-0.886	28.909	-0.269	-0.269	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.830	-0.897	26.363	-0.338	-0.338	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.019	0.022	23.347	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.002	0.019	24.829	0.022	0.022	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.011	-0.005	19.849	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.016	0.013	21.748	0.050	0.050	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.018	0.004	18.152	-0.044	-0.044	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.055	0.003	18.323	0.071	0.071	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.038	-0.025	16.754	-0.099	-0.099	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.018	0.025	16.860	0.070	0.070	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.034	0.012	16.409	-0.070	-0.070	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.025	-0.017	13.262	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.925	-0.970	15.105	-0.192	-0.192	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.025	0.017	18.074	0.028	0.028	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.001	0.005	14.578	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	96	TYR	0	0.018	-0.021	12.729	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.858	-0.919	18.425	-0.181	-0.181	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.012	0.006	17.725	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.017	0.000	15.735	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.014	-0.010	19.009	0.011	0.011	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.044	-0.024	22.214	0.017	0.017	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.047	0.003	20.428	0.013	0.013	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.014	-0.001	21.614	0.010	0.010	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.918	0.957	23.359	0.215	0.215	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.009	0.000	26.458	0.015	0.015	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.033	0.005	22.784	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.878	0.947	27.108	0.197	0.197	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.038	0.019	30.244	0.013	0.013	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.025	0.016	32.785	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.064	-0.031	34.978	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.853	0.919	36.176	0.149	0.149	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.788	-0.900	41.088	-0.116	-0.116	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.909	-0.941	44.175	-0.104	-0.104	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.817	-0.921	39.004	-0.142	-0.142	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.023	-0.028	39.539	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.030	-0.037	41.436	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.031	-0.024	42.723	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.791	-0.895	36.998	-0.174	-0.174	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.835	0.932	40.315	0.123	0.123	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.038	-0.024	42.452	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.011	0.009	38.045	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.032	0.016	37.020	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.051	-0.027	40.162	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.864	-0.938	42.399	-0.122	-0.122	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.918	-0.957	36.185	-0.193	-0.193	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.001	0.008	40.224	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.011	-0.004	41.960	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.934	0.965	38.768	0.150	0.150	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.049	-0.022	36.752	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.015	-0.018	41.024	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.851	-0.907	44.393	-0.106	-0.106	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.876	0.963	39.663	0.152	0.152	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.009	0.004	43.108	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.050	0.023	41.780	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.009	-0.006	36.435	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	MET	0	-0.022	0.013	40.310	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.015	0.016	42.696	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	TYR	0	0.007	-0.014	35.363	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.912	-0.957	39.928	-0.151	-0.151	0.000	0.000	0.000	0.000
140	A	140	TRP	0	-0.034	-0.043	40.806	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.016	0.022	40.949	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.832	0.871	33.031	0.224	0.224	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.018	0.003	39.838	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.819	0.883	42.662	0.113	0.113	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.025	0.020	36.397	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.068	0.007	34.132	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.105	-0.047	39.738	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.001	0.003	41.902	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	HIS	0	-0.015	-0.003	33.215	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.041	0.020	34.507	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.003	0.017	30.471	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.009	-0.015	33.955	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.083	-0.049	35.747	0.016	0.016	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.004	-0.002	35.992	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.030	0.002	32.001	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.005	0.007	35.011	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.049	0.038	37.370	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.032	-0.024	40.149	0.007	0.007	0.000	0.000	0.000	0.000
159	A	159	ARG	1	1.019	1.004	43.870	0.107	0.107	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.904	-0.953	46.128	-0.112	-0.112	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.026	-0.015	41.925	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.038	0.028	39.555	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.058	-0.062	43.446	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.041	-0.018	46.538	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.005	0.032	38.981	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.038	0.016	43.430	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.875	0.927	40.538	0.114	0.114	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.853	-0.928	39.723	-0.127	-0.127	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.002	0.008	40.189	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	MET	0	-0.010	0.009	35.802	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.003	-0.002	35.657	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.025	-0.017	35.343	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.019	-0.009	31.410	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	174	HIS	0	0.001	-0.007	28.941	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.888	0.947	30.755	0.176	0.176	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.791	0.859	31.380	0.194	0.194	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.836	0.905	27.763	0.279	0.279	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.008	-0.002	26.340	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.005	0.002	25.656	0.019	0.019	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.039	0.017	21.326	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.826	0.909	20.453	0.219	0.219	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.120	-0.052	21.533	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	183	MET	0	-0.038	-0.020	20.240	0.009	0.009	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.012	0.010	14.313	-0.032	-0.032	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.037	0.002	13.714	0.050	0.050	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.013	0.004	11.777	-0.137	-0.137	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.029	-0.002	10.191	0.229	0.229	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.030	-0.017	7.972	-0.543	-0.543	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.061	0.017	7.227	0.541	0.541	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.857	0.941	7.054	-0.428	-0.428	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.000	-0.005	6.936	0.315	0.315	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.893	-0.943	7.434	0.269	0.269	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.041	-0.011	5.925	-0.064	-0.064	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.786	-0.890	8.045	0.978	0.978	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.925	0.977	10.747	-0.114	-0.114	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.035	-0.020	10.183	-0.042	-0.042	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.004	-0.002	10.542	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.008	-0.002	13.008	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.789	-0.864	15.726	-0.172	-0.172	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.021	0.011	15.653	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.878	-0.936	17.249	-0.191	-0.191	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.792	0.858	19.111	0.159	0.159	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.078	-0.042	19.519	0.014	0.014	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.030	-0.028	20.191	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.880	-0.918	22.750	-0.139	-0.139	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.020	-0.008	24.574	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.081	-0.039	22.083	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	PRO	0	-0.044	-0.019	26.617	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.893	-0.939	26.677	-0.181	-0.181	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.034	-0.035	27.090	0.010	0.010	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.788	-0.887	25.598	-0.271	-0.271	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.010	-0.011	26.631	0.017	0.017	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.953	-0.957	27.064	-0.233	-0.233	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.734	0.831	25.858	0.349	0.349	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.006	0.013	29.592	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.073	-0.085	25.850	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.007	0.022	32.432	0.006	0.006	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.018	0.001	35.341	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.039	0.025	33.813	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.062	-0.043	36.949	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	PRO	0	-0.005	0.004	37.889	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.014	0.013	40.682	0.007	0.007	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.005	-0.021	40.331	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.009	-0.001	45.131	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.002	0.001	46.815	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.801	-0.855	48.517	-0.106	-0.106	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.807	-0.885	49.335	-0.087	-0.087	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.909	0.960	48.595	0.112	0.112	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.019	0.024	51.174	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.022	-0.044	47.238	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.826	-0.900	52.189	-0.079	-0.079	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.778	0.890	48.412	0.111	0.111	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.029	-0.013	49.241	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.920	0.960	49.708	0.094	0.094	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.043	0.020	47.820	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.011	-0.002	47.826	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.016	-0.015	43.607	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.019	-0.005	43.800	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	VAL	0	0.017	0.018	39.128	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.027	-0.003	40.072	0.007	0.007	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.020	0.005	36.575	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	242	PHE	0	0.040	0.006	36.273	0.010	0.010	0.000	0.000	0.000	0.000
243	A	243	PRO	0	-0.006	0.001	35.317	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.033	0.018	31.400	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.046	-0.014	26.724	0.005	0.005	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.021	-0.002	25.917	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	247	TYR	0	0.050	0.017	19.454	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	248	GLN	0	-0.039	-0.029	20.833	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.893	-0.938	22.427	-0.244	-0.244	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.795	-0.906	19.840	-0.398	-0.398	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.009	-0.021	22.781	0.010	0.010	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.739	0.833	18.448	0.546	0.546	0.000	0.000	0.000	0.000
253	A	253	PHE	0	0.006	0.004	17.934	0.005	0.005	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.016	0.004	23.033	0.013	0.013	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.030	0.015	26.392	0.017	0.017	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.017	-0.035	23.363	0.032	0.032	0.000	0.000	0.000	0.000
257	A	257	VAL	0	-0.009	-0.001	25.110	0.011	0.011	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.012	-0.002	27.542	0.014	0.014	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.009	0.003	29.045	0.011	0.011	0.000	0.000	0.000	0.000
260	A	260	HIS	1	0.854	0.906	26.339	0.251	0.251	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.012	0.009	30.146	0.010	0.010	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.028	-0.016	32.640	0.012	0.012	0.000	0.000	0.000	0.000
263	A	263	GLY	0	-0.032	-0.030	33.381	0.009	0.009	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.841	-0.890	28.894	-0.207	-0.207	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.884	-0.949	32.657	-0.139	-0.139	0.000	0.000	0.000	0.000
266	A	266	GLY	0	-0.028	-0.019	34.226	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.099	-0.059	33.761	0.006	0.006	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.026	0.031	35.437	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.824	0.871	35.943	0.112	0.112	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.025	0.006	37.917	0.007	0.007	0.000	0.000	0.000	0.000
271	A	271	HIS	0	0.029	0.031	38.230	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	PHE	0	-0.018	0.000	38.627	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.029	-0.009	42.542	0.006	0.006	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.001	-0.014	42.549	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.012	0.012	40.890	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.922	-0.963	43.324	-0.078	-0.078	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.845	0.934	45.069	0.086	0.086	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.028	-0.004	47.494	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.100	-0.045	47.833	0.002	0.002	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.033	-0.030	44.476	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.927	-0.944	43.505	-0.102	-0.102	0.000	0.000	0.000	0.000
282	A	282	VAL	0	-0.006	-0.010	38.602	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.012	-0.007	39.290	0.003	0.003	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.031	0.008	34.326	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	285	PHE	0	0.055	-0.007	33.101	0.007	0.007	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.010	0.016	30.696	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.047	-0.024	26.502	0.014	0.014	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.857	-0.915	27.382	-0.306	-0.306	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.822	-0.897	22.536	-0.384	-0.384	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.040	0.007	26.025	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.763	-0.857	24.588	-0.415	-0.415	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.858	0.911	25.614	0.327	0.327	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.010	0.006	27.686	0.027	0.027	0.000	0.000	0.000	0.000
294	A	294	GLY	0	0.077	0.044	28.130	-0.026	-0.026	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.080	-0.028	29.848	0.020	0.020	0.000	0.000	0.000	0.000
296	A	296	PHE	0	0.000	0.006	30.287	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	297	HIS	0	-0.051	-0.023	31.117	0.024	0.024	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.031	0.033	35.080	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	299	TYR	0	-0.020	-0.013	37.483	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	VAL	0	-0.008	-0.013	39.220	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	GLN	0	-0.020	0.001	42.282	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	302	ALA	0	0.050	0.011	44.307	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.793	-0.896	47.696	-0.076	-0.076	0.000	0.000	0.000	0.000
304	A	304	PRO	0	-0.020	-0.018	51.496	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	ALA	0	-0.042	-0.023	53.111	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.835	0.906	52.578	0.075	0.075	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.877	0.918	51.292	0.079	0.079	0.000	0.000	0.000	0.000
308	A	308	GLY	0	-0.025	-0.007	51.342	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.812	-0.903	52.456	-0.071	-0.071	0.000	0.000	0.000	0.000
310	A	310	VAL	0	0.011	0.013	46.700	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.020	-0.008	46.834	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.015	0.010	47.648	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	313	VAL	0	0.036	0.017	45.783	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.016	-0.001	40.799	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	315	GLN	0	-0.043	-0.031	43.409	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.928	-0.963	45.090	-0.079	-0.079	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.957	-0.988	41.754	-0.098	-0.098	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.034	-0.015	38.639	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.931	-0.956	41.528	-0.089	-0.089	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.832	0.888	43.468	0.082	0.082	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.053	-0.026	36.342	0.002	0.002	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.016	0.009	39.901	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	ARG	1	0.830	0.921	40.912	0.080	0.080	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.872	-0.915	42.720	-0.073	-0.073	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.027	0.026	38.677	0.003	0.003	0.000	0.000	0.000	0.000
326	A	326	VAL	0	-0.038	-0.029	33.542	0.003	0.003	0.000	0.000	0.000	0.000
327	A	327	GLY	0	0.034	0.012	36.435	0.003	0.003	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.803	-0.897	31.391	-0.101	-0.101	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.858	-0.915	32.183	-0.068	-0.068	0.000	0.000	0.000	0.000
330	A	330	GLU	-1	-0.838	-0.895	33.299	-0.109	-0.109	0.000	0.000	0.000	0.000
331	A	331	VAL	0	0.053	0.026	29.050	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.842	-0.904	27.184	-0.133	-0.133	0.000	0.000	0.000	0.000
333	A	333	ARG	1	0.814	0.890	28.873	0.079	0.079	0.000	0.000	0.000	0.000
334	A	334	ALA	0	0.014	0.002	29.948	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	335	LYS	1	0.777	0.866	24.824	0.129	0.129	0.000	0.000	0.000	0.000
336	A	336	THR	0	-0.037	0.002	24.732	-0.015	-0.015	0.000	0.000	0.000	0.000
337	A	337	PRO	0	0.042	0.033	24.680	-0.012	-0.012	0.000	0.000	0.000	0.000
338	A	338	LEU	0	0.021	0.031	22.898	-0.022	-0.022	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.017	-0.026	20.605	-0.034	-0.034	0.000	0.000	0.000	0.000
340	A	340	THR	0	-0.052	-0.041	19.794	-0.019	-0.019	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.008	0.004	20.479	-0.018	-0.018	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.009	-0.009	17.348	-0.036	-0.036	0.000	0.000	0.000	0.000
343	A	343	VAL	0	-0.026	-0.016	15.656	-0.069	-0.069	0.000	0.000	0.000	0.000
344	A	344	PHE	0	-0.007	-0.005	16.035	-0.030	-0.030	0.000	0.000	0.000	0.000
345	A	345	ALA	0	-0.024	-0.003	17.380	-0.017	-0.017	0.000	0.000	0.000	0.000
346	A	346	GLY	0	-0.003	-0.005	13.237	-0.074	-0.074	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.908	-0.957	12.210	-0.410	-0.410	0.000	0.000	0.000	0.000
348	A	348	THR	0	-0.031	-0.002	14.497	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	349	PRO	0	0.013	-0.010	12.047	-0.044	-0.044	0.000	0.000	0.000	0.000
350	A	350	MET	0	0.023	0.034	13.360	-0.114	-0.114	0.000	0.000	0.000	0.000
351	A	351	GLN	0	-0.003	-0.001	16.465	0.019	0.019	0.000	0.000	0.000	0.000
352	A	352	ARG	1	0.732	0.811	7.640	1.621	1.621	0.000	0.000	0.000	0.000
353	A	353	LEU	0	-0.055	-0.021	12.434	-0.140	-0.140	0.000	0.000	0.000	0.000
354	A	354	PHE	0	-0.015	-0.003	13.354	-0.028	-0.028	0.000	0.000	0.000	0.000
355	A	355	HIS	0	0.040	0.013	13.478	0.067	0.067	0.000	0.000	0.000	0.000
356	A	356	LEU	0	-0.020	-0.007	9.151	-0.034	-0.034	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.002	-0.011	12.841	-0.034	-0.034	0.000	0.000	0.000	0.000
358	A	358	MET	0	-0.002	0.007	15.214	0.067	0.067	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.759	-0.854	14.428	-0.626	-0.626	0.000	0.000	0.000	0.000
360	A	360	TYR	0	-0.022	-0.018	10.758	0.137	0.137	0.000	0.000	0.000	0.000
361	A	361	LEU	0	-0.025	-0.005	15.132	0.079	0.079	0.000	0.000	0.000	0.000
362	A	362	TYR	0	-0.056	-0.048	18.333	0.073	0.073	0.000	0.000	0.000	0.000
363	A	363	THR	0	-0.092	-0.081	16.859	0.048	0.048	0.000	0.000	0.000	0.000
364	A	364	GLY	0	-0.013	0.008	15.263	0.034	0.034	0.000	0.000	0.000	0.000
365	A	365	ARG	0	0.033	0.026	12.788	-0.029	-0.029	0.000	0.000	0.000	0.000
366	A	366	TYR	0	-0.063	-0.054	5.941	-0.152	-0.152	0.000	0.000	0.000	0.000
367	A	367	LEU	0	-0.004	-0.002	10.675	0.108	0.108	0.000	0.000	0.000	0.000
368	A	368	SER	0	0.029	-0.005	8.440	0.081	0.081	0.000	0.000	0.000	0.000
369	A	369	LEU	0	0.075	0.034	10.424	0.167	0.167	0.000	0.000	0.000	0.000
370	A	370	GLU	-1	-0.797	-0.863	9.694	-0.980	-0.980	0.000	0.000	0.000	0.000
371	A	371	GLU	-1	-0.762	-0.849	11.086	-0.291	-0.291	0.000	0.000	0.000	0.000
372	A	372	VAL	0	-0.006	0.006	12.786	0.099	0.099	0.000	0.000	0.000	0.000
373	A	373	LYS	1	0.912	0.959	15.531	0.295	0.295	0.000	0.000	0.000	0.000
374	A	374	ALA	0	-0.031	-0.019	14.897	0.061	0.061	0.000	0.000	0.000	0.000
375	A	375	ARG	1	0.742	0.840	14.261	0.573	0.573	0.000	0.000	0.000	0.000
376	A	376	VAL	0	0.014	0.007	18.584	0.035	0.035	0.000	0.000	0.000	0.000
377	A	377	GLN	0	0.005	-0.005	19.655	0.021	0.021	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.794	0.892	14.840	0.309	0.309	0.000	0.000	0.000	0.000
379	A	379	VAL	0	-0.016	0.032	22.563	0.014	0.014	0.000	0.000	0.000	0.000
380	A	380	THR	0	-0.004	-0.022	25.216	0.016	0.016	0.000	0.000	0.000	0.000
381	A	381	SER	0	-0.032	-0.069	28.677	-0.008	-0.008	0.000	0.000	0.000	0.000
382	A	382	ARG	1	0.756	0.834	31.919	0.101	0.101	0.000	0.000	0.000	0.000
383	A	383	GLU	-1	-0.830	-0.894	25.925	-0.172	-0.172	0.000	0.000	0.000	0.000
384	A	384	VAL	0	-0.001	0.005	29.622	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	385	ASN	0	-0.007	-0.007	31.488	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	386	ALA	0	0.011	0.014	32.329	0.002	0.002	0.000	0.000	0.000	0.000
387	A	387	LEU	0	-0.059	-0.023	29.493	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	388	LEU	0	0.010	-0.008	33.021	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	389	GLU	-1	-0.768	-0.838	36.354	-0.101	-0.101	0.000	0.000	0.000	0.000
390	A	390	ARG	1	0.843	0.940	30.210	0.190	0.190	0.000	0.000	0.000	0.000
391	A	391	GLY	0	0.074	0.040	37.018	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	392	PHE	0	-0.115	-0.055	31.666	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	393	LEU	0	0.014	-0.004	35.073	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	394	GLU	-1	-0.932	-0.947	38.607	-0.107	-0.107	0.000	0.000	0.000	0.000
395	A	395	LYS	1	0.888	0.943	41.318	0.119	0.119	0.000	0.000	0.000	0.000
396	A	396	GLY	0	0.067	0.027	40.863	-0.008	-0.008	0.000	0.000	0.000	0.000
397	A	397	LEU	0	-0.107	-0.039	41.540	0.008	0.008	0.000	0.000	0.000	0.000
398	A	398	TYR	0	0.022	0.002	42.548	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	399	TYR	0	-0.023	-0.042	44.255	0.005	0.005	0.000	0.000	0.000	0.000
400	A	400	LEU	0	0.002	0.002	45.378	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	401	VAL	0	0.013	0.009	46.563	0.003	0.003	0.000	0.000	0.000	0.000
402	A	402	LEU	0	0.000	0.007	48.659	0.000	0.000	0.000	0.000	0.000	0.000
403	A	403	PRO	0	0.032	0.011	51.541	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	HIS	0	-0.042	-0.041	54.325	0.001	0.001	0.000	0.000	0.000	0.000
405	A	405	GLY	0	-0.074	-0.024	57.513	0.003	0.003	0.000	0.000	0.000	0.000

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