FMO DATABASE

FMODB ID: 76L8K

Calculation Name: 5E4V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E4V

Chain ID: A

ChEMBL ID:

UniProt ID: Q89933

Base Structure: X-ray

Registration Date: 2023-09-24

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	409
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6445859.980678
FMO2-HF: Nuclear repulsion	6284917.989965
FMO2-HF: Total energy	-160941.990713
FMO2-MP2: Total energy	-161408.772392

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:12:ILE)

Summations of interaction energy for fragment #1(A:12:ILE)

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.
-0.191	1.526	-0.013	-0.82	-0.885	0.002

Interaction energy analysis for fragmet #1(A:12:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.021

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	14	HIS	0	0.047	0.035	3.744	1.056	2.773	-0.013	-0.820	-0.885	0.002
4	A	15	ILE	0	-0.016	-0.015	5.921	0.046	0.046	0.000	0.000	0.000	0.000
5	A	16	ILE	0	-0.009	0.011	8.915	-0.099	-0.099	0.000	0.000	0.000	0.000
6	A	17	ILE	0	-0.020	-0.012	12.314	0.021	0.021	0.000	0.000	0.000	0.000
7	A	18	VAL	0	-0.003	-0.003	15.009	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	19	PRO	0	-0.027	-0.002	17.904	0.010	0.010	0.000	0.000	0.000	0.000
9	A	20	ILE	0	-0.011	-0.003	20.971	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	21	PRO	0	0.025	-0.003	23.396	0.008	0.008	0.000	0.000	0.000	0.000
11	A	22	GLY	0	0.021	0.015	26.082	0.004	0.004	0.000	0.000	0.000	0.000
12	A	23	ASP	-1	-0.807	-0.853	26.799	0.088	0.088	0.000	0.000	0.000	0.000
13	A	24	SER	0	0.030	0.011	30.489	0.001	0.001	0.000	0.000	0.000	0.000
14	A	25	SER	0	-0.096	-0.052	32.619	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	26	ILE	0	0.004	-0.012	33.653	0.003	0.003	0.000	0.000	0.000	0.000
16	A	27	THR	0	0.019	0.012	34.945	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	28	THR	0	-0.039	-0.042	29.488	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	29	ARG	1	0.783	0.882	29.723	-0.064	-0.064	0.000	0.000	0.000	0.000
19	A	30	SER	0	0.001	0.000	30.844	0.000	0.000	0.000	0.000	0.000	0.000
20	A	31	ARG	1	0.800	0.887	31.488	-0.079	-0.079	0.000	0.000	0.000	0.000
21	A	32	LEU	0	0.008	0.008	24.835	0.002	0.002	0.000	0.000	0.000	0.000
22	A	33	LEU	0	0.005	0.005	28.364	0.000	0.000	0.000	0.000	0.000	0.000
23	A	34	ASP	-1	-0.744	-0.855	29.897	0.054	0.054	0.000	0.000	0.000	0.000
24	A	35	ARG	1	0.817	0.886	28.408	-0.074	-0.074	0.000	0.000	0.000	0.000
25	A	36	LEU	0	0.000	0.009	23.299	0.004	0.004	0.000	0.000	0.000	0.000
26	A	37	VAL	0	-0.007	0.001	26.439	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	38	ARG	1	0.788	0.873	28.953	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	39	LEU	0	-0.039	-0.003	21.881	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	40	ILE	0	-0.013	-0.026	23.752	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	41	GLY	0	-0.013	0.009	25.602	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	42	ASN	0	0.017	0.000	25.669	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	43	PRO	0	-0.012	-0.007	25.157	0.001	0.001	0.000	0.000	0.000	0.000
33	A	44	ASP	-1	-0.795	-0.847	23.890	0.030	0.030	0.000	0.000	0.000	0.000
34	A	45	VAL	0	-0.050	-0.015	19.923	0.014	0.014	0.000	0.000	0.000	0.000
35	A	46	SER	0	0.022	0.006	15.412	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	47	GLY	0	0.062	0.018	16.989	0.013	0.013	0.000	0.000	0.000	0.000
37	A	48	PRO	0	0.027	-0.002	12.293	0.002	0.002	0.000	0.000	0.000	0.000
38	A	49	LYS	1	0.877	0.963	14.589	-0.133	-0.133	0.000	0.000	0.000	0.000
39	A	50	LEU	0	0.009	0.011	17.013	0.001	0.001	0.000	0.000	0.000	0.000
40	A	51	THR	0	-0.021	-0.044	16.367	0.000	0.000	0.000	0.000	0.000	0.000
41	A	52	GLY	0	0.027	0.014	17.148	0.000	0.000	0.000	0.000	0.000	0.000
42	A	53	ALA	0	0.019	0.006	17.869	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	54	LEU	0	-0.006	-0.006	21.310	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	55	ILE	0	0.003	-0.001	17.043	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	56	GLY	0	0.043	0.036	20.967	0.001	0.001	0.000	0.000	0.000	0.000
46	A	57	ILE	0	-0.013	-0.019	22.569	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	58	LEU	0	-0.050	-0.031	23.054	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	59	SER	0	0.005	-0.008	22.644	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	60	LEU	0	-0.041	-0.027	25.291	0.002	0.002	0.000	0.000	0.000	0.000
50	A	61	PHE	0	-0.022	-0.006	27.450	0.000	0.000	0.000	0.000	0.000	0.000
51	A	62	VAL	0	0.020	0.022	27.446	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	63	GLU	-1	-0.834	-0.917	29.326	0.070	0.070	0.000	0.000	0.000	0.000
53	A	64	SER	0	0.032	0.021	25.599	0.009	0.009	0.000	0.000	0.000	0.000
54	A	65	PRO	0	0.019	0.009	24.171	0.000	0.000	0.000	0.000	0.000	0.000
55	A	66	GLY	0	0.047	0.013	20.905	0.002	0.002	0.000	0.000	0.000	0.000
56	A	67	GLN	0	0.024	0.005	20.653	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	68	LEU	0	-0.035	-0.014	22.240	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	69	ILE	0	0.025	0.004	17.335	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	70	GLN	0	-0.016	-0.016	17.262	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	71	ARG	1	0.774	0.868	18.065	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	72	ILE	0	-0.027	-0.005	19.903	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	73	THR	0	-0.039	-0.024	14.917	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	74	ASP	-1	-0.920	-0.944	15.385	-0.115	-0.115	0.000	0.000	0.000	0.000
64	A	75	ASP	-1	-0.776	-0.899	11.962	-0.287	-0.287	0.000	0.000	0.000	0.000
65	A	76	PRO	0	-0.023	-0.008	10.163	0.036	0.036	0.000	0.000	0.000	0.000
66	A	77	ASP	-1	-0.840	-0.907	8.090	-0.728	-0.728	0.000	0.000	0.000	0.000
67	A	78	VAL	0	-0.065	-0.039	7.702	-0.205	-0.205	0.000	0.000	0.000	0.000
68	A	79	SER	0	-0.010	-0.003	7.183	-0.070	-0.070	0.000	0.000	0.000	0.000
69	A	80	ILE	0	0.027	0.015	9.203	0.086	0.086	0.000	0.000	0.000	0.000
70	A	81	ARG	1	0.812	0.907	11.483	-0.458	-0.458	0.000	0.000	0.000	0.000
71	A	82	LEU	0	0.019	0.006	13.068	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	83	LEU	0	-0.048	-0.021	16.581	0.050	0.050	0.000	0.000	0.000	0.000
73	A	84	GLU	-1	-0.889	-0.941	19.121	0.155	0.155	0.000	0.000	0.000	0.000
74	A	85	VAL	0	-0.053	-0.028	22.625	0.009	0.009	0.000	0.000	0.000	0.000
75	A	86	VAL	0	0.010	0.015	25.248	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	87	GLN	0	0.045	0.003	28.826	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	88	SER	0	-0.018	-0.018	30.548	0.004	0.004	0.000	0.000	0.000	0.000
78	A	89	ASP	-1	-0.885	-0.935	32.541	0.076	0.076	0.000	0.000	0.000	0.000
79	A	90	GLN	0	-0.103	-0.065	32.863	0.001	0.001	0.000	0.000	0.000	0.000
80	A	91	SER	0	-0.027	0.009	29.377	0.001	0.001	0.000	0.000	0.000	0.000
81	A	92	GLN	0	-0.047	-0.023	29.996	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	93	SER	0	-0.086	-0.056	28.437	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	94	GLY	0	0.050	0.026	30.655	0.002	0.002	0.000	0.000	0.000	0.000
84	A	95	LEU	0	-0.031	-0.035	27.559	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	96	THR	0	0.005	-0.013	26.183	0.008	0.008	0.000	0.000	0.000	0.000
86	A	97	PHE	0	0.001	0.002	20.888	0.000	0.000	0.000	0.000	0.000	0.000
87	A	98	ALA	0	0.042	0.034	23.707	0.001	0.001	0.000	0.000	0.000	0.000
88	A	99	SER	0	0.004	-0.030	21.822	0.018	0.018	0.000	0.000	0.000	0.000
89	A	100	ARG	1	0.733	0.852	15.791	-0.382	-0.382	0.000	0.000	0.000	0.000
90	A	101	GLY	0	0.050	0.023	19.781	0.040	0.040	0.000	0.000	0.000	0.000
91	A	102	THR	0	-0.019	0.003	22.027	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	103	ASN	0	-0.057	-0.047	24.590	0.010	0.010	0.000	0.000	0.000	0.000
93	A	104	MET	0	-0.030	0.001	20.404	0.027	0.027	0.000	0.000	0.000	0.000
94	A	105	GLU	-1	-0.736	-0.854	23.610	0.163	0.163	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.884	-0.920	22.766	0.185	0.185	0.000	0.000	0.000	0.000
96	A	107	GLU	-1	-0.727	-0.838	17.125	0.394	0.394	0.000	0.000	0.000	0.000
97	A	108	ALA	0	-0.001	0.000	21.539	0.002	0.002	0.000	0.000	0.000	0.000
98	A	109	ASP	-1	-0.723	-0.852	24.058	0.109	0.109	0.000	0.000	0.000	0.000
99	A	110	GLN	0	-0.091	-0.038	18.867	0.006	0.006	0.000	0.000	0.000	0.000
100	A	111	TYR	0	-0.045	-0.032	17.773	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	112	PHE	0	-0.036	-0.034	21.697	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	113	SER	0	-0.008	0.014	23.934	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	121	ASP	-1	-0.888	-0.949	37.217	0.022	0.022	0.000	0.000	0.000	0.000
104	A	122	GLN	0	0.007	-0.014	34.206	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	123	SER	0	-0.012	-0.001	35.461	0.000	0.000	0.000	0.000	0.000	0.000
106	A	124	ARG	1	0.766	0.831	27.831	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	125	PHE	0	0.018	0.021	29.208	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	126	GLY	0	-0.057	-0.008	30.872	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	127	TRP	0	-0.008	-0.024	31.996	0.005	0.005	0.000	0.000	0.000	0.000
110	A	128	PHE	0	0.073	0.034	34.435	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	129	GLU	-1	-0.815	-0.875	37.335	0.002	0.002	0.000	0.000	0.000	0.000
112	A	130	ASN	0	-0.033	-0.031	39.943	0.000	0.000	0.000	0.000	0.000	0.000
113	A	131	LYS	1	0.810	0.881	37.601	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	132	GLU	-1	-0.870	-0.911	42.290	0.018	0.018	0.000	0.000	0.000	0.000
115	A	133	ILE	0	-0.051	-0.007	38.680	0.002	0.002	0.000	0.000	0.000	0.000
116	A	134	SER	0	0.032	0.005	39.656	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	135	ASP	-1	-0.921	-0.958	36.771	0.047	0.047	0.000	0.000	0.000	0.000
118	A	136	ILE	0	-0.015	-0.004	33.130	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	137	GLU	-1	-0.781	-0.853	35.467	0.068	0.068	0.000	0.000	0.000	0.000
120	A	138	VAL	0	-0.027	-0.008	37.228	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	139	GLN	0	0.018	-0.011	37.911	0.001	0.001	0.000	0.000	0.000	0.000
122	A	140	ASP	-1	-0.830	-0.902	40.159	0.035	0.035	0.000	0.000	0.000	0.000
123	A	141	PRO	0	0.045	-0.001	38.648	0.000	0.000	0.000	0.000	0.000	0.000
124	A	142	GLU	-1	-0.773	-0.843	39.144	0.024	0.024	0.000	0.000	0.000	0.000
125	A	143	GLY	0	0.027	0.008	41.283	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	144	PHE	0	0.010	-0.005	31.619	0.000	0.000	0.000	0.000	0.000	0.000
127	A	145	ASN	0	-0.034	-0.035	36.675	0.001	0.001	0.000	0.000	0.000	0.000
128	A	146	MET	0	-0.033	-0.004	37.890	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	147	ILE	0	0.013	0.025	35.496	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	148	LEU	0	0.018	0.006	30.455	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	149	GLY	0	0.032	0.015	34.000	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	150	THR	0	-0.032	-0.035	36.132	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	151	ILE	0	0.009	0.024	31.171	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	152	LEU	0	0.019	0.010	29.052	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	153	ALA	0	0.009	0.003	32.328	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	154	GLN	0	-0.105	-0.064	33.753	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	155	ILE	0	0.033	0.006	27.390	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	156	TRP	0	0.060	0.021	26.579	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	157	VAL	0	-0.007	-0.004	30.976	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	158	LEU	0	-0.048	-0.014	29.105	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	159	LEU	0	0.037	0.014	25.852	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	160	ALA	0	0.020	0.005	29.106	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	161	LYS	1	0.801	0.888	32.612	0.021	0.021	0.000	0.000	0.000	0.000
144	A	162	ALA	0	-0.038	-0.016	28.248	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	163	VAL	0	-0.016	-0.001	29.332	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	164	THR	0	-0.015	-0.015	31.567	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	165	ALA	0	0.013	0.012	32.601	0.001	0.001	0.000	0.000	0.000	0.000
148	A	166	PRO	0	-0.043	-0.007	34.259	0.002	0.002	0.000	0.000	0.000	0.000
149	A	167	ASP	-1	-0.798	-0.877	37.711	-0.033	-0.033	0.000	0.000	0.000	0.000
150	A	168	THR	0	-0.014	-0.018	38.747	0.001	0.001	0.000	0.000	0.000	0.000
151	A	169	ALA	0	0.041	0.026	40.168	0.003	0.003	0.000	0.000	0.000	0.000
152	A	170	ALA	0	0.083	0.048	37.809	0.003	0.003	0.000	0.000	0.000	0.000
153	A	171	ASP	-1	-0.835	-0.907	37.757	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	172	SER	0	-0.055	-0.020	39.573	0.003	0.003	0.000	0.000	0.000	0.000
155	A	173	GLU	-1	-0.908	-0.952	42.119	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	174	LEU	0	0.049	0.040	36.124	0.002	0.002	0.000	0.000	0.000	0.000
157	A	175	ARG	1	0.935	0.964	37.455	0.005	0.005	0.000	0.000	0.000	0.000
158	A	176	ARG	1	0.918	0.970	41.212	0.016	0.016	0.000	0.000	0.000	0.000
159	A	177	TRP	0	-0.001	-0.011	41.482	0.001	0.001	0.000	0.000	0.000	0.000
160	A	178	ILE	0	0.028	0.023	37.753	0.002	0.002	0.000	0.000	0.000	0.000
161	A	179	LYS	1	0.829	0.931	42.094	0.001	0.001	0.000	0.000	0.000	0.000
162	A	180	TYR	0	-0.025	-0.027	44.902	0.002	0.002	0.000	0.000	0.000	0.000
163	A	181	THR	0	0.034	0.019	43.563	0.001	0.001	0.000	0.000	0.000	0.000
164	A	182	GLN	0	0.027	0.030	40.333	0.004	0.004	0.000	0.000	0.000	0.000
165	A	183	GLN	0	-0.041	-0.009	43.614	0.002	0.002	0.000	0.000	0.000	0.000
166	A	184	ARG	1	0.889	0.931	45.413	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	185	ARG	1	0.817	0.865	40.221	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	186	VAL	0	0.064	0.050	39.196	0.001	0.001	0.000	0.000	0.000	0.000
169	A	187	VAL	0	-0.044	-0.033	41.204	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	188	GLY	0	0.014	0.007	41.589	0.000	0.000	0.000	0.000	0.000	0.000
171	A	189	GLU	-1	-0.903	-0.961	42.465	0.018	0.018	0.000	0.000	0.000	0.000
172	A	190	PHE	0	0.037	0.014	37.645	0.001	0.001	0.000	0.000	0.000	0.000
173	A	191	ARG	1	0.819	0.894	37.014	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	192	LEU	0	-0.012	-0.010	32.113	0.001	0.001	0.000	0.000	0.000	0.000
175	A	193	GLU	-1	-0.786	-0.893	34.475	0.009	0.009	0.000	0.000	0.000	0.000
176	A	194	ARG	1	0.779	0.867	32.578	0.017	0.017	0.000	0.000	0.000	0.000
177	A	195	LYS	1	0.842	0.899	31.335	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	196	TRP	0	0.023	0.003	28.411	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	197	LEU	0	0.000	-0.009	28.947	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	198	ASP	-1	-0.763	-0.862	29.292	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	199	VAL	0	0.011	0.024	24.210	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	200	VAL	0	0.017	0.009	24.399	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	201	ARG	1	0.821	0.913	24.973	0.029	0.029	0.000	0.000	0.000	0.000
184	A	202	ASN	0	-0.039	-0.021	23.378	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	203	ARG	1	0.848	0.898	15.765	0.051	0.051	0.000	0.000	0.000	0.000
186	A	204	ILE	0	0.026	0.010	20.726	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	205	ALA	0	-0.029	-0.004	22.725	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	206	GLU	-1	-0.876	-0.931	18.558	-0.085	-0.085	0.000	0.000	0.000	0.000
189	A	207	ASP	-1	-0.810	-0.851	16.080	-0.106	-0.106	0.000	0.000	0.000	0.000
190	A	208	LEU	0	0.048	0.024	15.073	0.021	0.021	0.000	0.000	0.000	0.000
191	A	209	SER	0	0.005	-0.010	13.698	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	210	LEU	0	-0.045	-0.022	16.251	0.029	0.029	0.000	0.000	0.000	0.000
193	A	211	ARG	1	0.806	0.885	19.313	0.143	0.143	0.000	0.000	0.000	0.000
194	A	212	ARG	1	0.835	0.912	13.594	0.280	0.280	0.000	0.000	0.000	0.000
195	A	213	PHE	0	0.017	0.014	18.490	0.013	0.013	0.000	0.000	0.000	0.000
196	A	214	MET	0	-0.030	-0.010	20.158	0.007	0.007	0.000	0.000	0.000	0.000
197	A	215	VAL	0	0.031	0.006	22.601	0.005	0.005	0.000	0.000	0.000	0.000
198	A	216	ALA	0	0.011	0.008	20.842	0.004	0.004	0.000	0.000	0.000	0.000
199	A	217	LEU	0	-0.010	-0.008	22.977	0.007	0.007	0.000	0.000	0.000	0.000
200	A	218	ILE	0	-0.001	0.010	25.487	0.002	0.002	0.000	0.000	0.000	0.000
201	A	219	LEU	0	-0.040	-0.016	24.063	0.003	0.003	0.000	0.000	0.000	0.000
202	A	220	ASP	-1	-0.803	-0.876	25.508	0.020	0.020	0.000	0.000	0.000	0.000
203	A	221	ILE	0	0.008	0.018	27.617	0.005	0.005	0.000	0.000	0.000	0.000
204	A	222	LYS	1	0.849	0.920	30.601	0.030	0.030	0.000	0.000	0.000	0.000
205	A	223	ARG	1	0.879	0.928	24.618	0.031	0.031	0.000	0.000	0.000	0.000
206	A	224	THR	0	-0.036	-0.009	30.838	0.004	0.004	0.000	0.000	0.000	0.000
207	A	225	PRO	0	-0.030	-0.007	32.793	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	226	GLY	0	0.013	-0.005	36.152	0.004	0.004	0.000	0.000	0.000	0.000
209	A	227	ASN	0	-0.023	-0.017	38.646	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	228	LYS	1	0.882	0.963	34.491	0.003	0.003	0.000	0.000	0.000	0.000
211	A	229	PRO	0	0.036	0.016	35.569	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	230	ARG	1	0.940	0.945	37.281	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	231	ILE	0	0.000	0.008	33.181	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	232	ALA	0	0.040	0.017	33.320	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	233	GLU	-1	-0.882	-0.947	34.276	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	234	MET	0	-0.067	-0.025	35.380	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	235	ILE	0	-0.049	-0.018	30.655	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	236	CYS	0	0.041	0.019	34.105	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	237	ASP	-1	-0.837	-0.909	35.153	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	238	ILE	0	-0.055	-0.024	33.121	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	239	ASP	-1	-0.822	-0.935	31.411	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	240	THR	0	-0.094	-0.038	33.356	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	241	TYR	0	0.035	-0.014	36.323	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	242	ILE	0	-0.020	-0.022	30.767	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	243	VAL	0	-0.034	-0.012	31.643	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	244	GLU	-1	-0.944	-0.964	33.928	-0.031	-0.031	0.000	0.000	0.000	0.000
227	A	245	ALA	0	0.006	-0.004	36.391	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	246	GLY	0	-0.013	-0.011	33.077	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	247	LEU	0	-0.021	-0.009	32.033	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	248	ALA	0	0.045	0.039	35.593	0.001	0.001	0.000	0.000	0.000	0.000
231	A	249	SER	0	-0.025	-0.027	38.732	0.001	0.001	0.000	0.000	0.000	0.000
232	A	250	PHE	0	0.059	0.051	35.194	0.000	0.000	0.000	0.000	0.000	0.000
233	A	251	ILE	0	0.043	0.009	37.067	0.001	0.001	0.000	0.000	0.000	0.000
234	A	252	LEU	0	-0.033	0.000	40.364	0.002	0.002	0.000	0.000	0.000	0.000
235	A	253	THR	0	0.016	-0.036	41.406	0.002	0.002	0.000	0.000	0.000	0.000
236	A	254	ILE	0	-0.031	-0.005	38.360	0.001	0.001	0.000	0.000	0.000	0.000
237	A	255	LYS	1	0.871	0.940	42.963	0.030	0.030	0.000	0.000	0.000	0.000
238	A	256	PHE	0	-0.033	-0.011	45.751	0.002	0.002	0.000	0.000	0.000	0.000
239	A	257	GLY	0	-0.009	-0.004	46.359	0.001	0.001	0.000	0.000	0.000	0.000
240	A	258	ILE	0	-0.010	-0.006	43.279	0.000	0.000	0.000	0.000	0.000	0.000
241	A	259	GLU	-1	-0.877	-0.956	44.622	-0.037	-0.037	0.000	0.000	0.000	0.000
242	A	260	THR	0	-0.062	-0.030	47.695	0.001	0.001	0.000	0.000	0.000	0.000
243	A	261	MET	0	-0.050	-0.026	49.353	0.001	0.001	0.000	0.000	0.000	0.000
244	A	262	TYR	0	0.016	0.010	51.602	0.001	0.001	0.000	0.000	0.000	0.000
245	A	263	PRO	0	0.028	-0.013	53.045	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	264	ALA	0	0.014	0.010	53.339	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	265	LEU	0	0.009	0.009	47.397	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	266	GLY	0	-0.043	-0.010	49.430	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	267	LEU	0	-0.066	-0.022	51.055	0.000	0.000	0.000	0.000	0.000	0.000
250	A	268	HIS	0	0.027	0.013	48.583	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	269	GLU	-1	-0.900	-0.962	47.626	-0.042	-0.042	0.000	0.000	0.000	0.000
252	A	270	PHE	0	0.000	0.002	45.861	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	271	ALA	0	0.014	0.018	44.428	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	272	GLY	0	0.019	0.016	41.274	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	273	GLU	-1	-0.769	-0.882	39.913	-0.055	-0.055	0.000	0.000	0.000	0.000
256	A	274	LEU	0	0.006	-0.002	40.122	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	275	SER	0	0.037	0.019	38.772	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	276	THR	0	-0.041	-0.019	35.051	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	277	LEU	0	0.010	-0.010	35.592	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	278	GLU	-1	-0.914	-0.948	36.777	-0.065	-0.065	0.000	0.000	0.000	0.000
261	A	279	SER	0	-0.032	-0.022	32.670	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	280	LEU	0	-0.058	-0.022	31.422	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	281	MET	0	0.006	0.000	32.663	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	282	ASN	0	-0.053	-0.026	32.178	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	283	LEU	0	-0.009	-0.004	25.876	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	284	TYR	0	0.005	-0.014	28.786	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	285	GLN	0	-0.021	-0.014	30.355	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	286	GLN	0	-0.034	-0.027	27.109	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	287	MET	0	-0.014	0.004	22.789	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	288	GLY	0	0.030	0.019	26.413	0.001	0.001	0.000	0.000	0.000	0.000
271	A	289	GLU	-1	-0.900	-0.953	26.554	-0.048	-0.048	0.000	0.000	0.000	0.000
272	A	290	THR	0	0.004	-0.002	22.850	0.003	0.003	0.000	0.000	0.000	0.000
273	A	291	ALA	0	-0.011	0.014	26.151	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	292	PRO	0	0.007	-0.007	28.861	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	293	TYR	0	0.025	0.000	26.110	0.006	0.006	0.000	0.000	0.000	0.000
276	A	294	MET	0	-0.017	0.009	24.545	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	295	VAL	0	-0.029	-0.012	25.250	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	296	ILE	0	0.001	0.007	25.587	0.001	0.001	0.000	0.000	0.000	0.000
279	A	297	LEU	0	0.002	0.009	20.297	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	298	GLU	-1	-0.870	-0.913	20.269	-0.221	-0.221	0.000	0.000	0.000	0.000
281	A	299	ASN	0	0.034	0.021	23.438	0.006	0.006	0.000	0.000	0.000	0.000
282	A	300	SER	0	-0.024	-0.034	22.927	0.013	0.013	0.000	0.000	0.000	0.000
283	A	301	ILE	0	0.030	0.013	23.175	0.008	0.008	0.000	0.000	0.000	0.000
284	A	302	GLN	0	0.040	0.004	27.044	0.011	0.011	0.000	0.000	0.000	0.000
285	A	303	ASN	0	-0.019	-0.016	28.664	0.012	0.012	0.000	0.000	0.000	0.000
286	A	304	LYS	1	0.917	0.988	26.572	0.131	0.131	0.000	0.000	0.000	0.000
287	A	305	PHE	0	0.055	0.034	28.954	0.002	0.002	0.000	0.000	0.000	0.000
288	A	306	SER	0	-0.035	-0.001	32.949	0.009	0.009	0.000	0.000	0.000	0.000
289	A	307	ALA	0	0.042	0.001	35.400	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	308	GLY	0	-0.032	-0.005	37.121	0.002	0.002	0.000	0.000	0.000	0.000
291	A	309	SER	0	-0.059	-0.050	33.849	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	310	TYR	0	-0.078	-0.051	36.401	0.001	0.001	0.000	0.000	0.000	0.000
293	A	311	PRO	0	0.037	0.034	40.338	0.003	0.003	0.000	0.000	0.000	0.000
294	A	312	LEU	0	-0.004	0.017	42.839	0.003	0.003	0.000	0.000	0.000	0.000
295	A	313	LEU	0	0.039	0.008	43.069	0.003	0.003	0.000	0.000	0.000	0.000
296	A	314	TRP	0	0.002	-0.003	42.376	0.002	0.002	0.000	0.000	0.000	0.000
297	A	315	SER	0	-0.031	-0.033	44.466	0.003	0.003	0.000	0.000	0.000	0.000
298	A	316	TYR	0	0.014	0.007	47.673	0.003	0.003	0.000	0.000	0.000	0.000
299	A	317	ALA	0	0.016	0.016	46.007	0.002	0.002	0.000	0.000	0.000	0.000
300	A	318	MET	0	-0.032	-0.014	46.371	0.002	0.002	0.000	0.000	0.000	0.000
301	A	319	GLY	0	-0.013	-0.006	48.906	0.002	0.002	0.000	0.000	0.000	0.000
302	A	320	VAL	0	-0.022	-0.014	50.922	0.002	0.002	0.000	0.000	0.000	0.000
303	A	321	GLY	0	0.030	0.002	50.687	0.001	0.001	0.000	0.000	0.000	0.000
304	A	322	VAL	0	-0.046	-0.029	51.600	0.002	0.002	0.000	0.000	0.000	0.000
305	A	323	GLU	-1	-0.809	-0.862	54.215	-0.020	-0.020	0.000	0.000	0.000	0.000
306	A	324	LEU	0	-0.026	-0.007	52.419	0.001	0.001	0.000	0.000	0.000	0.000
307	A	325	GLU	-1	-0.775	-0.886	50.801	-0.025	-0.025	0.000	0.000	0.000	0.000
308	A	326	ASN	0	-0.073	-0.021	55.033	0.001	0.001	0.000	0.000	0.000	0.000
309	A	327	SER	0	0.001	-0.001	53.303	0.001	0.001	0.000	0.000	0.000	0.000
310	A	328	MET	0	-0.031	-0.019	52.742	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	329	GLY	0	-0.013	-0.016	53.420	0.000	0.000	0.000	0.000	0.000	0.000
312	A	330	GLY	0	0.047	0.016	49.632	0.001	0.001	0.000	0.000	0.000	0.000
313	A	331	LEU	0	-0.044	0.004	47.642	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	332	ASN	0	0.017	-0.022	43.866	0.002	0.002	0.000	0.000	0.000	0.000
315	A	333	PHE	0	0.008	0.003	45.647	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	334	GLY	0	-0.013	0.007	46.898	0.000	0.000	0.000	0.000	0.000	0.000
317	A	335	ARG	1	0.824	0.890	40.217	0.043	0.043	0.000	0.000	0.000	0.000
318	A	336	SER	0	-0.013	-0.025	42.606	0.001	0.001	0.000	0.000	0.000	0.000
319	A	337	TYR	0	0.009	0.009	38.567	0.000	0.000	0.000	0.000	0.000	0.000
320	A	338	PHE	0	0.006	0.017	44.253	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	339	ASP	-1	-0.801	-0.901	46.852	-0.035	-0.035	0.000	0.000	0.000	0.000
322	A	340	PRO	0	0.016	-0.009	49.876	0.001	0.001	0.000	0.000	0.000	0.000
323	A	341	ALA	0	-0.007	-0.001	53.218	0.001	0.001	0.000	0.000	0.000	0.000
324	A	342	TYR	0	0.017	-0.004	50.102	0.001	0.001	0.000	0.000	0.000	0.000
325	A	343	PHE	0	-0.008	0.022	50.873	0.001	0.001	0.000	0.000	0.000	0.000
326	A	344	ARG	1	0.812	0.888	52.714	0.024	0.024	0.000	0.000	0.000	0.000
327	A	345	LEU	0	0.001	-0.002	53.127	0.001	0.001	0.000	0.000	0.000	0.000
328	A	346	GLY	0	0.038	0.010	52.997	0.000	0.000	0.000	0.000	0.000	0.000
329	A	347	GLN	0	-0.044	-0.035	53.841	0.001	0.001	0.000	0.000	0.000	0.000
330	A	348	GLU	-1	-0.799	-0.879	56.797	-0.022	-0.022	0.000	0.000	0.000	0.000
331	A	349	MET	0	-0.046	-0.013	55.079	0.001	0.001	0.000	0.000	0.000	0.000
332	A	350	VAL	0	0.016	0.020	55.426	0.000	0.000	0.000	0.000	0.000	0.000
333	A	351	ARG	1	0.811	0.897	57.786	0.023	0.023	0.000	0.000	0.000	0.000
334	A	352	ARG	1	0.877	0.913	60.730	0.025	0.025	0.000	0.000	0.000	0.000
335	A	353	SER	0	-0.039	0.001	57.332	0.001	0.001	0.000	0.000	0.000	0.000
336	A	354	ALA	0	0.077	0.038	60.236	0.000	0.000	0.000	0.000	0.000	0.000
337	A	355	GLY	0	0.032	0.027	62.449	0.001	0.001	0.000	0.000	0.000	0.000
338	A	356	LYS	1	0.890	0.952	59.420	0.024	0.024	0.000	0.000	0.000	0.000
339	A	357	VAL	0	-0.028	0.008	61.037	0.000	0.000	0.000	0.000	0.000	0.000
340	A	358	SER	0	0.020	0.000	64.028	0.001	0.001	0.000	0.000	0.000	0.000
341	A	359	SER	0	-0.050	-0.040	67.432	0.001	0.001	0.000	0.000	0.000	0.000
342	A	360	THR	0	-0.044	-0.029	65.066	0.000	0.000	0.000	0.000	0.000	0.000
343	A	361	LEU	0	0.074	0.051	67.292	0.001	0.001	0.000	0.000	0.000	0.000
344	A	362	ALA	0	-0.020	-0.015	68.935	0.001	0.001	0.000	0.000	0.000	0.000
345	A	363	SER	0	-0.057	-0.041	70.095	0.000	0.000	0.000	0.000	0.000	0.000
346	A	364	GLU	-1	-0.934	-0.975	67.011	-0.017	-0.017	0.000	0.000	0.000	0.000
347	A	365	LEU	0	-0.074	-0.035	71.464	0.001	0.001	0.000	0.000	0.000	0.000
348	A	366	GLY	0	-0.026	-0.002	74.359	0.001	0.001	0.000	0.000	0.000	0.000
349	A	367	ILE	0	-0.067	-0.024	75.182	0.000	0.000	0.000	0.000	0.000	0.000
350	A	368	THR	0	-0.026	-0.046	75.784	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	369	ALA	0	0.059	0.005	74.045	0.000	0.000	0.000	0.000	0.000	0.000
352	A	370	GLU	-1	-0.836	-0.878	74.861	-0.016	-0.016	0.000	0.000	0.000	0.000
353	A	371	ASP	-1	-0.877	-0.909	77.198	-0.014	-0.014	0.000	0.000	0.000	0.000
354	A	372	ALA	0	-0.001	-0.011	72.266	0.000	0.000	0.000	0.000	0.000	0.000
355	A	373	ARG	1	0.780	0.863	72.084	0.016	0.016	0.000	0.000	0.000	0.000
356	A	374	LEU	0	0.064	0.036	72.164	0.000	0.000	0.000	0.000	0.000	0.000
357	A	375	VAL	0	-0.009	-0.004	70.606	0.000	0.000	0.000	0.000	0.000	0.000
358	A	376	SER	0	-0.006	0.002	67.742	0.000	0.000	0.000	0.000	0.000	0.000
359	A	377	GLU	-1	-0.908	-0.964	68.348	-0.017	-0.017	0.000	0.000	0.000	0.000
360	A	378	ILE	0	0.021	0.007	69.870	0.000	0.000	0.000	0.000	0.000	0.000
361	A	379	ALA	0	0.010	0.029	66.427	0.000	0.000	0.000	0.000	0.000	0.000
362	A	380	MET	0	-0.026	-0.009	64.297	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	381	HIS	0	-0.008	-0.007	65.687	0.000	0.000	0.000	0.000	0.000	0.000
364	A	382	THR	0	-0.032	-0.033	66.508	0.000	0.000	0.000	0.000	0.000	0.000
365	A	383	THR	0	-0.048	-0.018	61.033	0.000	0.000	0.000	0.000	0.000	0.000
366	A	384	GLU	-1	-0.826	-0.912	62.922	-0.020	-0.020	0.000	0.000	0.000	0.000
367	A	385	ASP	-1	-0.815	-0.861	64.114	-0.015	-0.015	0.000	0.000	0.000	0.000
368	A	386	LYS	1	0.839	0.881	59.341	0.021	0.021	0.000	0.000	0.000	0.000
369	A	387	ILE	0	-0.017	0.011	63.412	0.000	0.000	0.000	0.000	0.000	0.000
370	A	388	SER	0	-0.005	-0.040	66.008	0.001	0.001	0.000	0.000	0.000	0.000
371	A	389	ARG	1	0.799	0.891	59.254	0.020	0.020	0.000	0.000	0.000	0.000
372	A	390	MET	0	-0.016	0.002	59.365	0.000	0.000	0.000	0.000	0.000	0.000
373	A	391	ALA	0	-0.019	-0.013	63.879	0.001	0.001	0.000	0.000	0.000	0.000
374	A	392	GLU	-1	-0.840	-0.907	65.442	-0.012	-0.012	0.000	0.000	0.000	0.000
375	A	393	GLU	-1	-0.799	-0.866	60.819	-0.014	-0.014	0.000	0.000	0.000	0.000
376	A	394	GLN	0	-0.034	-0.020	63.142	0.001	0.001	0.000	0.000	0.000	0.000
377	A	395	ALA	0	-0.001	0.002	65.528	0.001	0.001	0.000	0.000	0.000	0.000
378	A	396	ARG	1	0.775	0.855	61.667	0.014	0.014	0.000	0.000	0.000	0.000
379	A	397	HIS	0	-0.009	-0.021	60.767	0.001	0.001	0.000	0.000	0.000	0.000
380	A	398	VAL	0	-0.002	0.002	64.870	0.001	0.001	0.000	0.000	0.000	0.000
381	A	399	LYS	1	0.833	0.906	67.830	0.008	0.008	0.000	0.000	0.000	0.000
382	A	400	ASN	0	0.030	0.006	63.857	0.001	0.001	0.000	0.000	0.000	0.000
383	A	401	GLY	0	0.048	0.033	66.114	0.000	0.000	0.000	0.000	0.000	0.000
384	A	402	LEU	0	-0.013	-0.018	66.856	0.001	0.001	0.000	0.000	0.000	0.000
385	A	403	GLU	-1	-0.790	-0.855	69.128	-0.007	-0.007	0.000	0.000	0.000	0.000
386	A	404	CYS	0	-0.031	-0.007	65.543	0.000	0.000	0.000	0.000	0.000	0.000
387	A	405	ILE	0	0.004	0.002	67.546	0.001	0.001	0.000	0.000	0.000	0.000
388	A	406	ARG	1	0.804	0.866	70.212	0.006	0.006	0.000	0.000	0.000	0.000
389	A	407	ALA	0	-0.023	-0.005	69.303	0.000	0.000	0.000	0.000	0.000	0.000
390	A	408	LEU	0	0.044	0.020	65.772	0.000	0.000	0.000	0.000	0.000	0.000
391	A	409	LYS	1	0.875	0.942	70.223	0.002	0.002	0.000	0.000	0.000	0.000
392	A	410	ALA	0	-0.085	-0.039	73.852	0.000	0.000	0.000	0.000	0.000	0.000
393	A	411	GLU	-1	-0.917	-0.959	70.559	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	412	PRO	0	-0.041	-0.003	70.240	0.000	0.000	0.000	0.000	0.000	0.000
395	A	413	ILE	0	0.023	-0.006	64.292	0.000	0.000	0.000	0.000	0.000	0.000
396	A	414	GLY	0	-0.001	0.011	67.185	0.000	0.000	0.000	0.000	0.000	0.000
397	A	415	SER	0	0.012	-0.014	65.831	0.000	0.000	0.000	0.000	0.000	0.000
398	A	416	LEU	0	0.008	0.013	61.706	0.000	0.000	0.000	0.000	0.000	0.000
399	A	417	ALA	0	0.080	0.047	61.243	0.000	0.000	0.000	0.000	0.000	0.000
400	A	418	ILE	0	-0.040	-0.021	60.942	0.000	0.000	0.000	0.000	0.000	0.000
401	A	419	GLU	-1	-0.932	-0.966	61.559	0.005	0.005	0.000	0.000	0.000	0.000
402	A	420	GLU	-1	-0.942	-0.982	57.534	0.002	0.002	0.000	0.000	0.000	0.000
403	A	421	ALA	0	-0.029	-0.013	56.758	0.000	0.000	0.000	0.000	0.000	0.000
404	A	422	MET	0	-0.010	-0.008	57.210	0.000	0.000	0.000	0.000	0.000	0.000
405	A	423	ALA	0	-0.012	-0.012	55.489	0.001	0.001	0.000	0.000	0.000	0.000
406	A	424	ALA	0	-0.035	-0.010	52.972	0.001	0.001	0.000	0.000	0.000	0.000
407	A	425	TRP	0	-0.098	-0.055	52.916	0.000	0.000	0.000	0.000	0.000	0.000
408	A	426	SER	0	-0.079	-0.060	54.244	0.000	0.000	0.000	0.000	0.000	0.000
409	A	427	GLU	-1	-0.951	-0.929	49.562	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ILE)