FMO DATABASE

FMODB ID: YNYR2

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	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	405
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7046404.506368
FMO2-HF: Nuclear repulsion	6888203.799608
FMO2-HF: Total energy	-158200.70676
FMO2-MP2: Total energy	-158668.03381

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.
-18.069	-11.212	9	-6.227	-9.629	-0.037

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 : -0.013 / q_NPA : 0.001

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	0.762	0.848	2.388	-8.817	-3.927	3.760	-3.303	-5.347	-0.013
4	A	4	GLU	-1	-0.810	-0.888	4.279	-1.241	-1.058	0.000	-0.038	-0.145	0.000
5	A	5	ALA	0	-0.023	-0.011	7.608	0.208	0.208	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.845	-0.905	10.410	-0.561	-0.561	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.022	0.009	14.256	0.060	0.060	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.818	0.890	16.832	0.174	0.174	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.030	-0.030	20.215	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.022	-0.001	19.252	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.043	-0.007	16.867	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.826	0.894	13.225	0.732	0.732	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.015	-0.006	10.858	0.013	0.013	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.027	-0.015	8.816	-0.138	-0.138	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.016	-0.020	6.247	0.398	0.398	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.761	-0.803	4.702	-4.315	-4.145	-0.001	-0.046	-0.123	0.000
17	A	17	VAL	0	-0.005	0.001	2.482	0.414	2.106	0.596	-0.640	-1.648	0.001
18	A	18	VAL	0	0.038	0.013	2.110	-5.753	-5.986	4.646	-2.182	-2.231	-0.025
19	A	19	PRO	0	0.024	-0.005	4.080	0.732	0.887	-0.001	-0.018	-0.135	0.000
20	A	20	GLY	0	-0.021	-0.005	7.258	0.179	0.179	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.006	0.011	8.735	0.055	0.055	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.931	0.938	10.530	0.140	0.140	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.036	0.020	12.674	0.043	0.043	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.031	-0.009	10.900	-0.145	-0.145	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.041	0.032	12.375	0.162	0.162	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.034	-0.026	12.721	-0.232	-0.232	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.033	0.005	14.997	0.117	0.117	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.026	-0.007	16.460	-0.095	-0.095	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.007	0.004	16.401	0.035	0.035	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.029	0.009	20.109	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.829	0.922	22.085	0.472	0.472	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.015	-0.030	24.305	0.035	0.035	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.043	0.034	27.674	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.038	0.030	30.203	0.013	0.013	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.754	0.857	29.499	0.304	0.304	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.778	-0.862	29.997	-0.293	-0.293	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.801	-0.852	33.201	-0.209	-0.209	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.049	-0.060	36.197	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.901	0.921	39.898	0.125	0.125	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.876	-0.910	42.580	-0.135	-0.135	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.731	-0.827	37.527	-0.183	-0.183	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.007	0.017	38.600	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.076	0.038	36.956	0.011	0.011	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.058	-0.023	34.957	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.023	-0.034	30.857	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	HIS	0	0.026	0.011	31.778	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.012	-0.017	33.340	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.019	-0.029	31.032	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.838	-0.890	28.255	-0.300	-0.300	0.000	0.000	0.000	0.000
50	A	50	HIS	1	0.842	0.904	30.570	0.216	0.216	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.056	-0.015	33.200	0.008	0.008	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.037	-0.005	27.162	0.008	0.008	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.004	-0.008	26.138	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.800	0.906	31.399	0.171	0.171	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.014	0.014	31.665	0.011	0.011	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.005	0.011	30.661	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.876	-0.961	33.145	-0.121	-0.121	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.974	-0.981	32.853	-0.138	-0.138	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.072	-0.020	29.514	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.726	-0.869	35.133	-0.123	-0.123	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.097	0.044	34.763	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.006	-0.007	34.329	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.059	-0.019	34.317	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.016	0.014	29.375	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.026	-0.001	29.772	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.863	0.907	30.078	0.119	0.119	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.040	-0.009	28.207	0.007	0.007	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.049	0.015	23.433	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.896	-0.951	26.058	-0.185	-0.185	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.853	0.919	28.145	0.123	0.123	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.053	-0.007	22.646	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.044	-0.014	23.123	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.040	-0.012	22.039	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.001	0.008	20.432	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.011	-0.028	21.405	-0.046	-0.046	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.027	-0.017	23.069	0.053	0.053	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.012	0.002	23.866	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.009	0.008	23.959	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.014	-0.021	25.940	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.031	0.025	26.860	0.013	0.013	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.766	-0.881	29.249	-0.265	-0.265	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.824	-0.883	26.870	-0.335	-0.335	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.011	0.023	23.451	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.005	0.014	24.759	0.025	0.025	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.008	-0.003	20.284	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.009	0.000	21.674	0.049	0.049	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.004	0.004	18.284	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.058	0.007	18.567	0.070	0.070	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.034	-0.020	16.681	-0.104	-0.104	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.014	0.026	16.800	0.073	0.073	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.035	0.015	16.387	-0.069	-0.069	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.041	-0.031	13.144	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.910	-0.959	15.009	-0.187	-0.187	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.039	0.023	18.027	0.017	0.017	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.015	0.003	14.595	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	96	TYR	0	0.013	-0.023	12.201	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.856	-0.921	18.102	-0.180	-0.180	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.020	0.003	17.738	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.028	-0.014	15.517	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.046	0.009	18.822	0.011	0.011	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.031	-0.011	21.922	0.027	0.027	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.053	0.007	20.588	0.016	0.016	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.014	0.003	21.751	0.009	0.009	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.886	0.945	23.493	0.225	0.225	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.005	0.001	26.062	0.011	0.011	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.004	0.011	22.536	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.817	0.917	26.992	0.205	0.205	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.034	0.022	30.054	0.014	0.014	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.000	-0.008	32.710	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.054	-0.019	34.997	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.830	0.903	36.476	0.149	0.149	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.788	-0.899	41.198	-0.119	-0.119	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.910	-0.938	43.933	-0.105	-0.105	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.808	-0.896	38.721	-0.143	-0.143	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.010	-0.006	39.309	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.021	-0.040	41.186	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.026	-0.035	42.302	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.793	-0.895	37.078	-0.176	-0.176	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.812	0.913	40.526	0.124	0.124	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.037	-0.020	42.681	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.007	0.013	38.332	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.043	0.029	37.262	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.054	-0.024	40.264	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.814	-0.905	42.303	-0.124	-0.124	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.911	-0.955	36.280	-0.194	-0.194	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.001	0.007	40.275	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.022	0.000	42.126	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.881	0.923	39.525	0.147	0.147	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.020	0.010	37.123	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.043	-0.001	41.129	0.006	0.006	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.849	-0.912	44.604	-0.108	-0.108	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.856	0.935	39.688	0.153	0.153	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.014	-0.002	43.296	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.076	0.035	41.898	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.010	-0.005	36.455	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	MET	0	-0.036	0.011	40.379	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.017	0.011	42.826	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	TYR	0	-0.002	-0.020	35.601	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.875	-0.941	40.076	-0.149	-0.149	0.000	0.000	0.000	0.000
140	A	140	TRP	0	-0.058	-0.058	41.208	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.027	0.028	41.328	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.839	0.885	33.659	0.222	0.222	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.014	-0.001	40.150	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.807	0.878	42.804	0.114	0.114	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.009	0.010	36.816	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.078	0.009	34.543	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.083	-0.036	40.146	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.000	0.009	42.314	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	HIS	0	-0.036	-0.020	33.633	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.030	0.013	34.962	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.007	0.007	30.924	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.002	-0.007	34.408	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.069	-0.035	36.163	0.016	0.016	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.026	-0.020	36.320	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.027	0.006	31.881	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.015	0.010	34.977	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.026	0.023	37.491	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.027	-0.018	40.077	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.959	0.967	43.752	0.108	0.108	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.839	-0.908	46.099	-0.112	-0.112	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.016	-0.012	41.907	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.029	0.026	39.376	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.051	-0.053	43.219	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.037	-0.017	46.460	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.014	0.019	38.767	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.011	-0.023	43.360	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.843	0.899	40.161	0.116	0.116	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.797	-0.880	39.376	-0.128	-0.128	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.001	0.010	39.923	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	MET	0	0.004	0.020	35.569	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.013	0.007	35.390	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.042	-0.020	35.366	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.017	-0.017	31.385	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.002	-0.010	28.991	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.870	0.933	30.751	0.178	0.178	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.767	0.855	31.843	0.198	0.198	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.809	0.892	27.953	0.281	0.281	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.013	-0.007	26.338	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.019	-0.008	25.801	0.016	0.016	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.035	0.015	21.444	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.817	0.899	20.665	0.219	0.219	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.100	-0.049	22.140	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	183	MET	0	-0.036	-0.012	20.407	0.013	0.013	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.006	0.007	14.506	-0.029	-0.029	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.026	0.006	13.566	0.028	0.028	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.018	0.004	11.905	-0.137	-0.137	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.030	-0.004	9.971	0.218	0.218	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.027	-0.031	8.083	-0.507	-0.507	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.058	0.028	7.459	0.546	0.546	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.820	0.919	7.054	-0.531	-0.531	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.011	-0.001	7.219	0.366	0.366	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.853	-0.934	7.269	0.138	0.138	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.073	0.014	6.230	-0.077	-0.077	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.768	-0.854	7.663	1.137	1.137	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.890	0.963	10.396	-0.121	-0.121	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.023	-0.006	10.359	-0.040	-0.040	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.007	0.007	10.418	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.025	0.013	13.059	0.007	0.007	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.808	-0.871	15.921	-0.172	-0.172	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.022	0.005	15.438	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.848	-0.913	17.264	-0.208	-0.208	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.783	0.844	19.168	0.153	0.153	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.073	-0.028	19.260	0.017	0.017	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.043	-0.037	20.037	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.833	-0.900	22.687	-0.153	-0.153	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.022	0.002	24.408	0.006	0.006	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.037	-0.020	22.091	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	PRO	0	-0.037	-0.012	26.816	0.009	0.009	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.809	-0.899	26.646	-0.193	-0.193	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.044	-0.034	27.357	0.015	0.015	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.770	-0.873	26.094	-0.270	-0.270	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.008	-0.010	27.123	0.015	0.015	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.937	-0.954	27.784	-0.236	-0.236	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.749	0.823	26.296	0.346	0.346	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.007	0.017	30.145	0.007	0.007	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.069	-0.071	26.153	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.010	0.018	32.586	0.007	0.007	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.012	0.004	35.274	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.033	0.022	34.056	0.006	0.006	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.069	-0.054	36.940	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	PRO	0	0.004	0.015	38.143	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.020	0.006	40.998	0.007	0.007	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.027	-0.023	40.555	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.005	-0.007	45.350	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.004	-0.004	47.115	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.787	-0.834	48.825	-0.106	-0.106	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.809	-0.888	49.713	-0.088	-0.088	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.887	0.954	48.490	0.114	0.114	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.018	0.025	51.424	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.029	-0.042	47.470	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.815	-0.890	52.420	-0.081	-0.081	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.792	0.888	48.196	0.113	0.113	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.027	-0.010	49.295	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.846	0.909	49.693	0.095	0.095	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.032	0.026	48.059	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.009	-0.010	47.856	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.011	-0.012	43.983	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.016	0.000	44.066	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	VAL	0	0.031	0.020	39.509	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.040	-0.019	40.277	0.008	0.008	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.023	0.000	36.896	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	242	PHE	0	0.040	0.012	36.587	0.011	0.011	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.007	-0.003	35.672	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.026	0.010	31.728	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.036	0.003	27.016	0.003	0.003	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.001	0.006	26.225	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	247	TYR	0	0.041	0.015	19.812	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	248	GLN	0	-0.036	-0.031	21.010	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.834	-0.906	22.689	-0.228	-0.228	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.797	-0.899	19.755	-0.407	-0.407	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.006	-0.020	22.681	0.007	0.007	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.730	0.834	18.613	0.548	0.548	0.000	0.000	0.000	0.000
253	A	253	PHE	0	0.013	0.009	18.328	0.005	0.005	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.014	-0.001	23.107	0.013	0.013	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.035	0.017	26.553	0.018	0.018	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.005	-0.025	23.709	0.032	0.032	0.000	0.000	0.000	0.000
257	A	257	VAL	0	-0.018	-0.005	25.285	0.014	0.014	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.001	-0.003	27.771	0.014	0.014	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.009	0.005	29.436	0.011	0.011	0.000	0.000	0.000	0.000
260	A	260	HIS	1	0.837	0.894	26.714	0.256	0.256	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.003	0.007	30.508	0.010	0.010	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.007	0.000	32.964	0.013	0.013	0.000	0.000	0.000	0.000
263	A	263	GLY	0	-0.033	-0.025	33.686	0.010	0.010	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.812	-0.880	28.548	-0.221	-0.221	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.896	-0.952	32.538	-0.142	-0.142	0.000	0.000	0.000	0.000
266	A	266	GLY	0	-0.017	-0.010	34.346	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.101	-0.062	33.563	0.005	0.005	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.019	0.022	35.213	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.808	0.860	35.706	0.114	0.114	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.014	-0.013	38.172	0.007	0.007	0.000	0.000	0.000	0.000
271	A	271	HIS	0	-0.010	0.015	38.379	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	PHE	0	-0.009	-0.005	38.463	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.030	-0.005	42.457	0.006	0.006	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.015	0.005	43.042	0.005	0.005	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.016	0.015	41.305	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.906	-0.955	43.528	-0.080	-0.080	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.807	0.906	45.263	0.088	0.088	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.019	-0.002	47.805	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.082	-0.043	48.282	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.046	-0.033	44.684	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.917	-0.937	43.831	-0.104	-0.104	0.000	0.000	0.000	0.000
282	A	282	VAL	0	0.003	-0.008	38.950	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	ALA	0	-0.001	-0.011	39.809	0.003	0.003	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.014	0.024	34.624	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	PHE	0	-0.005	-0.019	33.386	0.006	0.006	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.015	0.015	30.937	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.045	-0.029	26.879	0.016	0.016	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.844	-0.888	27.792	-0.307	-0.307	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.810	-0.886	22.762	-0.388	-0.388	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.025	0.001	26.368	-0.010	-0.010	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.735	-0.843	24.660	-0.414	-0.414	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.851	0.928	25.713	0.329	0.329	0.000	0.000	0.000	0.000
293	A	293	ALA	0	-0.010	-0.002	27.778	0.027	0.027	0.000	0.000	0.000	0.000
294	A	294	GLY	0	0.063	0.030	28.439	-0.023	-0.023	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.063	-0.027	30.295	0.019	0.019	0.000	0.000	0.000	0.000
296	A	296	PHE	0	0.000	0.011	30.398	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	297	HIS	0	-0.082	-0.045	31.292	0.024	0.024	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.030	0.018	35.376	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	299	TYR	0	-0.034	-0.016	37.741	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	VAL	0	0.025	0.005	39.335	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	GLN	0	-0.038	-0.006	42.421	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	302	ALA	0	0.060	0.020	44.546	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.771	-0.890	48.002	-0.076	-0.076	0.000	0.000	0.000	0.000
304	A	304	PRO	0	-0.036	-0.016	51.827	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	ALA	0	-0.031	-0.022	53.197	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.809	0.880	52.801	0.076	0.076	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.864	0.910	51.194	0.080	0.080	0.000	0.000	0.000	0.000
308	A	308	GLY	0	-0.014	0.006	51.267	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.789	-0.878	52.324	-0.073	-0.073	0.000	0.000	0.000	0.000
310	A	310	VAL	0	0.004	0.007	47.048	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.024	-0.010	46.857	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	312	ALA	0	-0.001	0.007	47.773	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	313	VAL	0	0.039	0.014	46.291	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.028	-0.008	41.172	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	315	GLN	0	-0.035	-0.026	43.720	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.930	-0.964	45.493	-0.080	-0.080	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.861	-0.950	42.160	-0.096	-0.096	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.024	-0.002	39.000	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.898	-0.942	41.928	-0.088	-0.088	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.787	0.877	43.387	0.083	0.083	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.037	-0.021	36.295	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.004	0.001	39.730	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	323	ARG	1	0.755	0.879	41.108	0.082	0.082	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.863	-0.919	43.097	-0.072	-0.072	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.027	0.038	38.968	0.003	0.003	0.000	0.000	0.000	0.000
326	A	326	VAL	0	-0.006	-0.004	33.670	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	GLY	0	0.049	0.025	36.088	0.004	0.004	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.797	-0.881	31.358	-0.103	-0.103	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.842	-0.900	32.226	-0.072	-0.072	0.000	0.000	0.000	0.000
330	A	330	GLU	-1	-0.845	-0.903	33.956	-0.109	-0.109	0.000	0.000	0.000	0.000
331	A	331	VAL	0	0.044	0.023	28.934	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.830	-0.902	27.146	-0.137	-0.137	0.000	0.000	0.000	0.000
333	A	333	ARG	1	0.795	0.881	28.762	0.079	0.079	0.000	0.000	0.000	0.000
334	A	334	ALA	0	0.019	0.008	30.024	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	335	LYS	1	0.752	0.861	24.930	0.134	0.134	0.000	0.000	0.000	0.000
336	A	336	THR	0	-0.047	-0.013	24.944	-0.016	-0.016	0.000	0.000	0.000	0.000
337	A	337	PRO	0	0.017	0.017	24.904	-0.010	-0.010	0.000	0.000	0.000	0.000
338	A	338	LEU	0	0.046	0.034	22.955	-0.021	-0.021	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.011	-0.020	20.683	-0.037	-0.037	0.000	0.000	0.000	0.000
340	A	340	THR	0	-0.036	-0.025	19.722	-0.015	-0.015	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.016	0.005	20.286	-0.020	-0.020	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.008	-0.009	17.314	-0.040	-0.040	0.000	0.000	0.000	0.000
343	A	343	VAL	0	-0.052	-0.018	15.587	-0.069	-0.069	0.000	0.000	0.000	0.000
344	A	344	PHE	0	0.002	0.000	16.077	-0.045	-0.045	0.000	0.000	0.000	0.000
345	A	345	ALA	0	-0.029	-0.009	17.490	-0.015	-0.015	0.000	0.000	0.000	0.000
346	A	346	GLY	0	0.012	-0.002	13.370	-0.078	-0.078	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.911	-0.967	12.236	-0.463	-0.463	0.000	0.000	0.000	0.000
348	A	348	THR	0	-0.042	-0.006	14.342	-0.008	-0.008	0.000	0.000	0.000	0.000
349	A	349	PRO	0	0.003	-0.013	12.503	-0.048	-0.048	0.000	0.000	0.000	0.000
350	A	350	MET	0	0.017	0.027	13.743	-0.109	-0.109	0.000	0.000	0.000	0.000
351	A	351	GLN	0	0.015	0.009	16.760	0.012	0.012	0.000	0.000	0.000	0.000
352	A	352	ARG	1	0.746	0.819	7.657	1.677	1.677	0.000	0.000	0.000	0.000
353	A	353	LEU	0	-0.026	-0.008	12.836	-0.118	-0.118	0.000	0.000	0.000	0.000
354	A	354	PHE	0	-0.008	0.003	13.731	-0.024	-0.024	0.000	0.000	0.000	0.000
355	A	355	HIS	0	0.030	0.008	13.508	0.067	0.067	0.000	0.000	0.000	0.000
356	A	356	LEU	0	-0.042	-0.016	9.400	-0.034	-0.034	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.005	-0.006	13.104	-0.047	-0.047	0.000	0.000	0.000	0.000
358	A	358	MET	0	-0.001	0.007	15.560	0.066	0.066	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.747	-0.856	14.634	-0.629	-0.629	0.000	0.000	0.000	0.000
360	A	360	TYR	0	-0.038	-0.020	11.120	0.138	0.138	0.000	0.000	0.000	0.000
361	A	361	LEU	0	-0.014	-0.004	15.517	0.080	0.080	0.000	0.000	0.000	0.000
362	A	362	TYR	0	-0.047	-0.043	18.813	0.082	0.082	0.000	0.000	0.000	0.000
363	A	363	THR	0	-0.081	-0.067	16.853	0.048	0.048	0.000	0.000	0.000	0.000
364	A	364	GLY	0	-0.005	0.013	15.550	0.036	0.036	0.000	0.000	0.000	0.000
365	A	365	ARG	0	0.028	0.030	12.959	-0.012	-0.012	0.000	0.000	0.000	0.000
366	A	366	TYR	0	-0.063	-0.052	6.306	-0.143	-0.143	0.000	0.000	0.000	0.000
367	A	367	LEU	0	0.004	-0.004	10.601	0.156	0.156	0.000	0.000	0.000	0.000
368	A	368	SER	0	0.010	-0.010	8.650	0.110	0.110	0.000	0.000	0.000	0.000
369	A	369	LEU	0	0.070	0.034	10.782	0.165	0.165	0.000	0.000	0.000	0.000
370	A	370	GLU	-1	-0.788	-0.847	9.612	-1.028	-1.028	0.000	0.000	0.000	0.000
371	A	371	GLU	-1	-0.730	-0.812	11.454	-0.310	-0.310	0.000	0.000	0.000	0.000
372	A	372	VAL	0	-0.008	0.006	13.224	0.090	0.090	0.000	0.000	0.000	0.000
373	A	373	LYS	1	0.902	0.953	15.925	0.318	0.318	0.000	0.000	0.000	0.000
374	A	374	ALA	0	-0.033	-0.017	15.109	0.064	0.064	0.000	0.000	0.000	0.000
375	A	375	ARG	1	0.718	0.815	14.592	0.576	0.576	0.000	0.000	0.000	0.000
376	A	376	VAL	0	0.018	0.004	19.026	0.038	0.038	0.000	0.000	0.000	0.000
377	A	377	GLN	0	0.013	-0.004	20.036	0.016	0.016	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.766	0.858	14.833	0.332	0.332	0.000	0.000	0.000	0.000
379	A	379	VAL	0	-0.023	0.023	22.463	0.018	0.018	0.000	0.000	0.000	0.000
380	A	380	THR	0	0.003	-0.029	25.385	0.014	0.014	0.000	0.000	0.000	0.000
381	A	381	SER	0	-0.027	-0.066	28.840	-0.009	-0.009	0.000	0.000	0.000	0.000
382	A	382	ARG	1	0.766	0.849	31.918	0.103	0.103	0.000	0.000	0.000	0.000
383	A	383	GLU	-1	-0.816	-0.879	25.926	-0.173	-0.173	0.000	0.000	0.000	0.000
384	A	384	VAL	0	0.011	0.004	29.550	-0.006	-0.006	0.000	0.000	0.000	0.000
385	A	385	ASN	0	-0.040	-0.031	31.509	0.000	0.000	0.000	0.000	0.000	0.000
386	A	386	ALA	0	0.010	0.008	32.205	0.001	0.001	0.000	0.000	0.000	0.000
387	A	387	LEU	0	-0.062	-0.023	29.348	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	388	LEU	0	0.016	0.002	32.939	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	389	GLU	-1	-0.767	-0.845	36.389	-0.105	-0.105	0.000	0.000	0.000	0.000
390	A	390	ARG	1	0.769	0.890	29.947	0.200	0.200	0.000	0.000	0.000	0.000
391	A	391	GLY	0	0.061	0.035	36.719	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	392	PHE	0	-0.102	-0.051	31.948	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	393	LEU	0	0.022	0.005	35.376	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	394	GLU	-1	-0.856	-0.897	38.867	-0.108	-0.108	0.000	0.000	0.000	0.000
395	A	395	LYS	1	0.800	0.872	41.492	0.120	0.120	0.000	0.000	0.000	0.000
396	A	396	GLY	0	0.060	0.027	40.968	-0.008	-0.008	0.000	0.000	0.000	0.000
397	A	397	LEU	0	-0.098	-0.026	41.925	0.008	0.008	0.000	0.000	0.000	0.000
398	A	398	TYR	0	0.031	0.013	42.738	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	399	TYR	0	-0.024	-0.049	44.649	0.005	0.005	0.000	0.000	0.000	0.000
400	A	400	LEU	0	0.008	0.010	45.659	-0.004	-0.004	0.000	0.000	0.000	0.000
401	A	401	VAL	0	0.009	0.016	46.537	0.004	0.004	0.000	0.000	0.000	0.000
402	A	402	LEU	0	0.001	0.003	48.702	0.000	0.000	0.000	0.000	0.000	0.000
403	A	403	PRO	0	0.030	0.007	51.598	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	HIS	0	-0.026	-0.037	54.554	0.001	0.001	0.000	0.000	0.000	0.000
405	A	405	GLY	0	-0.085	-0.025	57.719	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)