FMO DATABASE

FMODB ID: 4J22N

Calculation Name: 3EQ2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EQ2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I045

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	387
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5128315.331264
FMO2-HF: Nuclear repulsion	4979835.338561
FMO2-HF: Total energy	-148479.992703
FMO2-MP2: Total energy	-148917.187207

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:4:VAL)

Summations of interaction energy for fragment #1(A:4:VAL)

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.
1.144	4.135	0.006	-1.395	-1.601	0.001

Interaction energy analysis for fragmet #1(A:4:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.052 / q_NPA : -0.043

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	6	ALA	0	0.024	0.026	3.806	-0.693	1.432	-0.038	-1.074	-1.013	0.001
4	A	7	THR	0	-0.015	-0.006	6.944	0.531	0.531	0.000	0.000	0.000	0.000
5	A	8	LEU	0	-0.049	-0.039	7.992	-0.202	-0.202	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.009	0.007	11.402	0.066	0.066	0.000	0.000	0.000	0.000
7	A	10	ILE	0	-0.017	0.014	14.557	-0.053	-0.053	0.000	0.000	0.000	0.000
8	A	11	ILE	0	-0.001	-0.026	17.189	0.002	0.002	0.000	0.000	0.000	0.000
9	A	12	ASP	-1	-0.845	-0.950	20.765	0.144	0.144	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.908	-0.948	23.270	0.143	0.143	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.860	-0.917	25.758	0.141	0.141	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.934	-0.989	23.474	0.219	0.219	0.000	0.000	0.000	0.000
13	A	16	VAL	0	0.001	0.008	23.128	0.016	0.016	0.000	0.000	0.000	0.000
14	A	17	VAL	0	-0.008	-0.014	22.638	0.014	0.014	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.895	0.954	18.983	-0.238	-0.238	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.909	-0.953	18.638	0.352	0.352	0.000	0.000	0.000	0.000
17	A	20	SER	0	-0.069	-0.024	18.291	0.046	0.046	0.000	0.000	0.000	0.000
18	A	21	LEU	0	0.000	-0.019	17.453	0.030	0.030	0.000	0.000	0.000	0.000
19	A	22	ALA	0	0.021	0.017	14.428	0.050	0.050	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.042	0.027	12.949	0.133	0.133	0.000	0.000	0.000	0.000
21	A	24	TYR	0	-0.004	-0.006	12.836	0.065	0.065	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.016	-0.013	11.596	0.025	0.025	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.961	-0.985	8.526	1.440	1.440	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.966	-0.974	8.002	1.149	1.149	0.000	0.000	0.000	0.000
25	A	28	SER	0	-0.096	-0.045	8.681	-0.083	-0.083	0.000	0.000	0.000	0.000
26	A	29	ASN	0	-0.078	-0.049	3.516	-0.524	0.338	0.045	-0.307	-0.599	0.000
27	A	30	PHE	0	-0.049	-0.017	4.723	0.775	0.779	-0.001	-0.014	0.011	0.000
28	A	31	LYS	1	0.978	0.990	5.251	-1.601	-1.601	0.000	0.000	0.000	0.000
29	A	32	VAL	0	0.058	0.058	7.289	-0.360	-0.360	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.023	-0.003	11.078	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	34	GLN	0	0.018	-0.006	13.599	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	35	ALA	0	-0.037	-0.012	16.970	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.036	-0.011	20.222	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	37	ASN	0	0.036	0.013	23.346	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	38	GLY	0	0.012	-0.008	24.341	0.007	0.007	0.000	0.000	0.000	0.000
36	A	39	LEU	0	0.045	0.033	24.792	0.002	0.002	0.000	0.000	0.000	0.000
37	A	40	GLN	0	0.019	0.001	22.292	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	41	GLY	0	0.050	0.017	20.299	0.010	0.010	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.008	-0.001	20.389	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	43	GLN	0	-0.084	-0.044	22.233	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	44	ILE	0	0.001	-0.002	16.366	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	45	PHE	0	0.005	0.010	17.010	0.002	0.002	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.949	-0.969	18.686	0.066	0.066	0.000	0.000	0.000	0.000
44	A	47	SER	0	-0.073	-0.043	17.490	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.916	-0.948	13.345	0.227	0.227	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.038	-0.029	14.593	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	50	PRO	0	-0.051	-0.028	11.854	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.845	-0.924	8.749	-0.254	-0.254	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.092	-0.054	12.257	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	53	VAL	0	0.011	0.009	14.400	0.055	0.055	0.000	0.000	0.000	0.000
51	A	54	ILE	0	-0.019	-0.017	15.420	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	55	CYS	0	0.004	0.009	18.666	0.012	0.012	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.747	-0.868	21.923	0.102	0.102	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.083	0.064	25.236	0.000	0.000	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.857	0.908	28.306	-0.125	-0.125	0.000	0.000	0.000	0.000
56	A	59	MET	0	0.017	0.033	30.413	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	60	PRO	0	-0.040	-0.051	33.174	0.002	0.002	0.000	0.000	0.000	0.000
58	A	61	GLN	0	0.015	-0.006	29.153	0.003	0.003	0.000	0.000	0.000	0.000
59	A	62	ILE	0	-0.038	-0.008	25.538	0.002	0.002	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.820	-0.914	27.165	0.097	0.097	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.009	0.002	27.922	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.013	-0.027	28.014	0.000	0.000	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.907	-0.959	29.806	0.052	0.052	0.000	0.000	0.000	0.000
64	A	67	LEU	0	0.020	0.011	22.457	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	68	ILE	0	-0.006	-0.001	25.201	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	69	ARG	1	0.932	0.969	26.333	-0.045	-0.045	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.947	0.981	26.819	-0.070	-0.070	0.000	0.000	0.000	0.000
68	A	71	ILE	0	0.024	0.011	21.249	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	72	ARG	1	0.815	0.904	21.473	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	73	GLN	0	-0.070	-0.033	26.155	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	74	THR	0	-0.086	-0.026	23.512	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.028	-0.018	24.797	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.009	0.012	20.038	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.907	-0.950	20.610	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	78	THR	0	0.028	0.018	16.218	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	79	PRO	0	-0.027	-0.005	16.018	0.012	0.012	0.000	0.000	0.000	0.000
77	A	80	ILE	0	0.046	0.014	18.170	0.019	0.019	0.000	0.000	0.000	0.000
78	A	81	ILE	0	-0.018	0.011	18.030	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	82	VAL	0	0.002	0.000	21.079	0.017	0.017	0.000	0.000	0.000	0.000
80	A	83	LEU	0	0.028	0.011	21.396	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	84	SER	0	-0.065	-0.064	25.185	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	85	GLY	0	0.031	0.003	28.585	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	86	ALA	0	-0.082	-0.050	29.805	0.002	0.002	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.022	-0.033	31.653	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.029	-0.017	32.471	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	89	MET	0	0.030	-0.003	33.318	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	90	SER	0	-0.028	-0.009	34.939	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.781	-0.898	31.777	0.055	0.055	0.000	0.000	0.000	0.000
89	A	92	ALA	0	-0.036	-0.021	30.127	0.001	0.001	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.046	-0.036	30.714	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.868	-0.933	32.858	0.023	0.023	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.009	0.018	27.381	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	96	LEU	0	0.034	0.002	27.846	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	97	ARG	1	0.842	0.937	29.294	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	98	LEU	0	-0.087	-0.052	29.293	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	99	GLY	0	0.031	0.025	26.813	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	100	ALA	0	-0.051	-0.013	24.216	0.001	0.001	0.000	0.000	0.000	0.000
98	A	101	ALA	0	-0.090	-0.046	21.145	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.897	-0.961	23.159	0.020	0.020	0.000	0.000	0.000	0.000
100	A	103	TYR	0	-0.041	-0.018	24.154	0.012	0.012	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.006	0.001	21.575	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	105	ILE	0	-0.014	-0.005	25.913	0.004	0.004	0.000	0.000	0.000	0.000
103	A	106	LYS	1	0.894	0.987	26.245	-0.123	-0.123	0.000	0.000	0.000	0.000
104	A	107	PRO	0	-0.030	-0.032	27.817	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	108	LEU	0	0.003	-0.005	22.032	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	109	GLU	-1	-0.906	-0.959	25.145	0.124	0.124	0.000	0.000	0.000	0.000
107	A	110	ASP	-1	-0.929	-0.967	22.275	0.099	0.099	0.000	0.000	0.000	0.000
108	A	111	LEU	0	0.030	0.001	18.445	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	112	ALA	0	0.032	0.022	17.911	0.016	0.016	0.000	0.000	0.000	0.000
110	A	113	VAL	0	-0.052	-0.029	18.747	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	114	LEU	0	0.032	0.021	17.364	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.729	-0.862	12.882	0.317	0.317	0.000	0.000	0.000	0.000
113	A	116	HIS	0	-0.004	0.011	15.899	-0.042	-0.042	0.000	0.000	0.000	0.000
114	A	117	SER	0	-0.027	-0.027	18.061	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	118	VAL	0	0.044	0.019	13.363	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	119	ARG	1	0.893	0.940	10.494	-0.102	-0.102	0.000	0.000	0.000	0.000
117	A	120	ARG	1	0.901	0.959	15.116	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	121	ALA	0	-0.011	-0.006	17.025	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	122	LEU	0	0.038	0.021	10.797	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	123	ASP	-1	-0.878	-0.931	14.115	-0.301	-0.301	0.000	0.000	0.000	0.000
121	A	124	ARG	1	0.855	0.907	15.550	0.070	0.070	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.004	0.015	15.095	0.018	0.018	0.000	0.000	0.000	0.000
123	A	126	TYR	0	-0.001	-0.025	10.930	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	127	LEU	0	-0.017	0.001	14.366	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	128	ARG	1	0.907	0.934	17.667	0.089	0.089	0.000	0.000	0.000	0.000
126	A	129	VAL	0	0.019	0.020	14.472	0.015	0.015	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.822	-0.901	13.490	-0.356	-0.356	0.000	0.000	0.000	0.000
128	A	131	ASN	0	-0.060	-0.037	17.144	0.017	0.017	0.000	0.000	0.000	0.000
129	A	132	GLN	0	0.014	0.000	20.402	0.018	0.018	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.965	0.984	13.980	0.272	0.272	0.000	0.000	0.000	0.000
131	A	134	TYR	0	0.001	0.011	17.719	0.005	0.005	0.000	0.000	0.000	0.000
132	A	135	ARG	1	0.878	0.939	22.244	0.105	0.105	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.898	-0.939	22.762	-0.104	-0.104	0.000	0.000	0.000	0.000
134	A	137	LYN	0	0.024	0.012	19.155	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	138	LEU	0	-0.009	0.002	23.625	0.005	0.005	0.000	0.000	0.000	0.000
136	A	139	GLU	-1	-0.903	-0.953	26.428	-0.074	-0.074	0.000	0.000	0.000	0.000
137	A	140	ALA	0	0.002	-0.009	25.705	0.008	0.008	0.000	0.000	0.000	0.000
138	A	141	ALA	0	0.042	0.035	26.774	0.003	0.003	0.000	0.000	0.000	0.000
139	A	142	ASN	0	0.035	-0.002	28.513	0.003	0.003	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.786	0.900	30.330	0.085	0.085	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.924	-0.953	28.314	-0.100	-0.100	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.029	0.001	32.308	0.002	0.002	0.000	0.000	0.000	0.000
143	A	146	GLN	0	-0.003	-0.012	33.979	0.003	0.003	0.000	0.000	0.000	0.000
144	A	147	ALA	0	-0.003	0.000	35.593	0.005	0.005	0.000	0.000	0.000	0.000
145	A	148	SER	0	-0.024	-0.027	35.851	0.003	0.003	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.002	-0.002	37.517	0.002	0.002	0.000	0.000	0.000	0.000
147	A	150	ASN	0	0.009	-0.010	39.936	0.003	0.003	0.000	0.000	0.000	0.000
148	A	151	LEU	0	-0.016	0.016	38.648	0.002	0.002	0.000	0.000	0.000	0.000
149	A	152	LEU	0	0.011	-0.003	39.890	0.002	0.002	0.000	0.000	0.000	0.000
150	A	153	GLN	0	-0.011	0.004	43.248	0.002	0.002	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.915	-0.959	45.491	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.940	-0.978	45.215	-0.046	-0.046	0.000	0.000	0.000	0.000
153	A	156	GLN	0	-0.003	-0.012	45.306	0.003	0.003	0.000	0.000	0.000	0.000
154	A	157	ASN	0	-0.006	-0.006	49.147	0.002	0.002	0.000	0.000	0.000	0.000
155	A	158	ALA	0	-0.022	-0.002	50.139	0.002	0.002	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.024	-0.007	51.003	0.001	0.001	0.000	0.000	0.000	0.000
157	A	160	ARG	1	0.940	0.982	52.477	0.038	0.038	0.000	0.000	0.000	0.000
158	A	161	GLN	0	-0.027	-0.002	55.096	0.002	0.002	0.000	0.000	0.000	0.000
159	A	162	VAL	0	0.006	-0.006	54.760	0.001	0.001	0.000	0.000	0.000	0.000
160	A	163	GLN	0	0.020	0.008	56.313	0.001	0.001	0.000	0.000	0.000	0.000
161	A	164	MET	0	-0.016	-0.010	58.233	0.000	0.000	0.000	0.000	0.000	0.000
162	A	165	ASN	0	-0.062	-0.041	60.546	0.001	0.001	0.000	0.000	0.000	0.000
163	A	166	MET	0	-0.099	-0.017	58.059	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	LEU	0	0.010	0.026	62.762	0.001	0.001	0.000	0.000	0.000	0.000
165	A	168	PRO	0	-0.003	0.033	65.314	0.001	0.001	0.000	0.000	0.000	0.000
166	A	169	VAL	0	-0.041	-0.024	69.088	0.000	0.000	0.000	0.000	0.000	0.000
167	A	170	THR	0	-0.018	0.027	70.738	0.000	0.000	0.000	0.000	0.000	0.000
168	A	171	PRO	0	-0.015	-0.026	72.720	0.000	0.000	0.000	0.000	0.000	0.000
169	A	172	TRP	0	-0.019	-0.006	74.642	0.001	0.001	0.000	0.000	0.000	0.000
170	A	173	SER	0	0.039	0.009	76.351	0.000	0.000	0.000	0.000	0.000	0.000
171	A	174	ILE	0	-0.049	-0.016	79.585	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	GLU	-1	-0.834	-0.902	81.377	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	176	GLY	0	-0.004	0.001	84.560	0.000	0.000	0.000	0.000	0.000	0.000
174	A	177	LEU	0	-0.036	-0.008	80.293	0.000	0.000	0.000	0.000	0.000	0.000
175	A	178	GLU	-1	-0.889	-0.970	76.911	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	179	PHE	0	-0.004	0.011	73.857	0.000	0.000	0.000	0.000	0.000	0.000
177	A	180	SER	0	0.023	0.008	72.923	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	HIS	0	0.034	0.020	66.581	0.000	0.000	0.000	0.000	0.000	0.000
179	A	182	ARG	1	0.922	0.966	66.503	0.025	0.025	0.000	0.000	0.000	0.000
180	A	183	ILE	0	0.035	0.011	60.845	0.000	0.000	0.000	0.000	0.000	0.000
181	A	184	ILE	0	-0.072	-0.064	61.214	0.001	0.001	0.000	0.000	0.000	0.000
182	A	185	PRO	0	0.010	0.016	58.155	0.000	0.000	0.000	0.000	0.000	0.000
183	A	186	SER	0	-0.047	-0.049	54.446	0.000	0.000	0.000	0.000	0.000	0.000
184	A	187	LEU	0	0.105	0.114	50.093	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	188	TYR	0	-0.081	-0.058	45.609	0.000	0.000	0.000	0.000	0.000	0.000
186	A	189	LEU	0	-0.086	-0.013	49.986	0.001	0.001	0.000	0.000	0.000	0.000
187	A	190	SER	0	0.060	0.049	52.043	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	191	GLY	0	0.018	-0.006	54.706	0.001	0.001	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.879	-0.923	55.226	-0.033	-0.033	0.000	0.000	0.000	0.000
190	A	193	PHE	0	-0.008	-0.010	58.878	0.001	0.001	0.000	0.000	0.000	0.000
191	A	194	VAL	0	-0.025	-0.010	61.483	0.000	0.000	0.000	0.000	0.000	0.000
192	A	195	ASP	-1	-0.828	-0.940	65.259	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	196	TYR	0	-0.043	-0.040	67.390	0.000	0.000	0.000	0.000	0.000	0.000
194	A	197	PHE	0	-0.027	0.007	67.992	0.001	0.001	0.000	0.000	0.000	0.000
195	A	198	ARG	1	0.938	0.961	72.517	0.019	0.019	0.000	0.000	0.000	0.000
196	A	199	VAL	0	-0.010	-0.020	74.312	0.000	0.000	0.000	0.000	0.000	0.000
197	A	200	ASP	-1	-0.818	-0.899	76.867	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	201	GLU	-1	-1.005	-0.988	79.509	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	202	ARG	1	0.786	0.857	81.348	0.016	0.016	0.000	0.000	0.000	0.000
200	A	203	ARG	1	0.809	0.888	78.643	0.017	0.017	0.000	0.000	0.000	0.000
201	A	204	VAL	0	0.021	0.014	76.036	0.000	0.000	0.000	0.000	0.000	0.000
202	A	205	ALA	0	-0.011	0.004	72.305	0.000	0.000	0.000	0.000	0.000	0.000
203	A	206	PHE	0	-0.014	-0.013	70.972	0.000	0.000	0.000	0.000	0.000	0.000
204	A	207	TYR	0	0.011	-0.011	62.925	0.000	0.000	0.000	0.000	0.000	0.000
205	A	208	LEU	0	0.006	-0.003	63.921	0.000	0.000	0.000	0.000	0.000	0.000
206	A	209	ALA	0	-0.053	-0.032	60.676	0.000	0.000	0.000	0.000	0.000	0.000
207	A	210	ASP	-1	-0.786	-0.895	59.007	-0.035	-0.035	0.000	0.000	0.000	0.000
208	A	211	VAL	0	-0.095	-0.052	53.553	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	212	SER	0	0.063	0.047	52.600	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	213	GLY	0	-0.022	-0.028	50.155	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	214	HIS	0	0.053	0.029	46.513	0.002	0.002	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.010	-0.027	48.245	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	216	ALA	0	0.065	0.011	47.319	0.002	0.002	0.000	0.000	0.000	0.000
214	A	217	SER	0	-0.012	-0.001	46.296	0.001	0.001	0.000	0.000	0.000	0.000
215	A	218	SER	0	0.037	0.028	48.407	0.000	0.000	0.000	0.000	0.000	0.000
216	A	219	ALA	0	0.061	0.023	51.461	0.001	0.001	0.000	0.000	0.000	0.000
217	A	220	PHE	0	-0.038	-0.031	49.262	0.001	0.001	0.000	0.000	0.000	0.000
218	A	221	VAL	0	-0.035	-0.007	51.590	0.001	0.001	0.000	0.000	0.000	0.000
219	A	222	THR	0	0.021	0.015	53.939	0.002	0.002	0.000	0.000	0.000	0.000
220	A	223	VAL	0	0.012	-0.001	54.201	0.001	0.001	0.000	0.000	0.000	0.000
221	A	224	LEU	0	-0.031	-0.005	54.245	0.001	0.001	0.000	0.000	0.000	0.000
222	A	225	LEU	0	0.026	0.011	57.200	0.001	0.001	0.000	0.000	0.000	0.000
223	A	226	LYS	1	0.938	0.980	59.795	0.027	0.027	0.000	0.000	0.000	0.000
224	A	227	PHE	0	-0.031	-0.005	59.527	0.001	0.001	0.000	0.000	0.000	0.000
225	A	228	MET	0	-0.046	-0.013	59.299	0.001	0.001	0.000	0.000	0.000	0.000
226	A	229	THR	0	0.019	0.004	62.325	0.001	0.001	0.000	0.000	0.000	0.000
227	A	230	THR	0	-0.004	-0.014	64.996	0.001	0.001	0.000	0.000	0.000	0.000
228	A	231	ARG	1	0.878	0.950	63.833	0.026	0.026	0.000	0.000	0.000	0.000
229	A	232	LEU	0	0.082	0.039	66.058	0.001	0.001	0.000	0.000	0.000	0.000
230	A	233	LEU	0	0.016	0.014	68.201	0.001	0.001	0.000	0.000	0.000	0.000
231	A	234	TYR	0	-0.055	-0.028	68.186	0.001	0.001	0.000	0.000	0.000	0.000
232	A	235	GLU	-1	-0.995	-0.989	66.164	-0.024	-0.024	0.000	0.000	0.000	0.000
233	A	236	SER	0	-0.100	-0.022	69.862	0.001	0.001	0.000	0.000	0.000	0.000
234	A	237	ARG	1	0.978	0.975	70.234	0.020	0.020	0.000	0.000	0.000	0.000
235	A	238	ARG	1	0.937	0.969	75.590	0.016	0.016	0.000	0.000	0.000	0.000
236	A	239	ASN	0	-0.010	-0.012	78.241	0.000	0.000	0.000	0.000	0.000	0.000
237	A	240	GLY	0	0.040	0.009	75.957	0.000	0.000	0.000	0.000	0.000	0.000
238	A	241	THR	0	-0.052	-0.030	73.057	0.000	0.000	0.000	0.000	0.000	0.000
239	A	242	LEU	0	-0.049	-0.016	75.801	0.000	0.000	0.000	0.000	0.000	0.000
240	A	243	PRO	0	0.000	0.008	78.367	0.000	0.000	0.000	0.000	0.000	0.000
241	A	244	GLU	-1	-0.922	-0.957	79.318	-0.018	-0.018	0.000	0.000	0.000	0.000
242	A	245	PHE	0	0.012	-0.012	71.034	0.000	0.000	0.000	0.000	0.000	0.000
243	A	246	LYS	1	0.967	0.992	72.728	0.021	0.021	0.000	0.000	0.000	0.000
244	A	247	PRO	0	0.026	-0.001	71.764	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	248	SER	0	0.019	0.011	70.014	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	249	GLU	-1	-0.935	-0.985	68.769	-0.025	-0.025	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.056	-0.013	67.009	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	251	LEU	0	0.020	0.003	64.968	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	252	ALA	0	0.025	0.018	63.545	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	253	HIS	0	-0.019	-0.014	62.447	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	254	ILE	0	0.009	-0.012	59.850	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	255	ASN	0	0.027	0.055	59.179	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	256	ARG	1	0.996	0.984	58.000	0.028	0.028	0.000	0.000	0.000	0.000
254	A	257	GLY	0	-0.019	-0.008	57.306	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	258	LEU	0	-0.026	-0.019	54.709	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	259	ILE	0	-0.079	-0.019	53.112	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	260	ASN	0	-0.104	-0.041	52.301	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	261	THR	0	-0.022	-0.003	50.897	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	262	LYS	1	0.985	0.994	45.365	0.052	0.052	0.000	0.000	0.000	0.000
260	A	263	LEU	0	0.020	-0.008	47.240	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	264	GLY	0	-0.102	-0.040	47.328	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.891	0.929	47.819	0.048	0.048	0.000	0.000	0.000	0.000
263	A	266	HIS	0	-0.012	0.003	51.346	0.000	0.000	0.000	0.000	0.000	0.000
264	A	267	VAL	0	0.025	0.008	54.725	0.000	0.000	0.000	0.000	0.000	0.000
265	A	268	THR	0	-0.012	0.010	57.770	0.001	0.001	0.000	0.000	0.000	0.000
266	A	269	MET	0	0.038	0.020	61.102	0.000	0.000	0.000	0.000	0.000	0.000
267	A	270	LEU	0	-0.011	-0.008	64.100	0.001	0.001	0.000	0.000	0.000	0.000
268	A	271	GLY	0	0.033	0.030	67.840	0.000	0.000	0.000	0.000	0.000	0.000
269	A	272	GLY	0	0.022	-0.010	69.615	0.000	0.000	0.000	0.000	0.000	0.000
270	A	273	VAL	0	-0.052	-0.013	73.373	0.000	0.000	0.000	0.000	0.000	0.000
271	A	274	ILE	0	0.043	0.001	75.921	0.000	0.000	0.000	0.000	0.000	0.000
272	A	275	ASP	-1	-0.819	-0.929	79.231	-0.017	-0.017	0.000	0.000	0.000	0.000
273	A	276	LEU	0	0.006	0.003	81.812	0.000	0.000	0.000	0.000	0.000	0.000
274	A	277	GLU	-1	-0.972	-0.964	84.688	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	278	LYS	1	0.899	0.940	84.289	0.017	0.017	0.000	0.000	0.000	0.000
276	A	279	ASN	0	-0.036	-0.001	85.587	0.000	0.000	0.000	0.000	0.000	0.000
277	A	280	SER	0	-0.031	-0.014	83.447	0.000	0.000	0.000	0.000	0.000	0.000
278	A	281	LEU	0	-0.014	-0.001	76.342	0.000	0.000	0.000	0.000	0.000	0.000
279	A	282	THR	0	-0.009	-0.003	76.171	0.000	0.000	0.000	0.000	0.000	0.000
280	A	283	TYR	0	0.003	-0.016	72.825	0.000	0.000	0.000	0.000	0.000	0.000
281	A	284	SER	0	-0.026	-0.030	70.377	0.000	0.000	0.000	0.000	0.000	0.000
282	A	285	ILE	0	-0.027	0.021	66.923	0.000	0.000	0.000	0.000	0.000	0.000
283	A	286	GLY	0	0.008	0.010	64.465	0.000	0.000	0.000	0.000	0.000	0.000
284	A	287	GLY	0	0.000	-0.072	63.273	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	288	HIS	0	-0.019	-0.010	59.311	0.001	0.001	0.000	0.000	0.000	0.000
286	A	289	LEU	0	0.041	0.016	61.899	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	290	PRO	0	-0.006	0.007	63.362	0.001	0.001	0.000	0.000	0.000	0.000
288	A	291	LEU	0	-0.316	-0.111	66.475	0.001	0.001	0.000	0.000	0.000	0.000
289	A	292	PRO	0	0.092	0.011	69.924	0.000	0.000	0.000	0.000	0.000	0.000
290	A	293	VAL	0	0.013	-0.002	72.032	0.000	0.000	0.000	0.000	0.000	0.000
291	A	294	LEU	0	0.017	0.002	74.960	0.000	0.000	0.000	0.000	0.000	0.000
292	A	295	PHE	0	0.012	0.028	78.422	0.000	0.000	0.000	0.000	0.000	0.000
293	A	296	VAL	0	0.034	0.002	80.906	0.000	0.000	0.000	0.000	0.000	0.000
294	A	297	GLU	-1	-0.964	-0.985	84.585	-0.017	-0.017	0.000	0.000	0.000	0.000
295	A	298	GLY	0	-0.043	-0.019	84.549	0.000	0.000	0.000	0.000	0.000	0.000
296	A	299	GLN	0	-0.024	-0.009	82.011	0.000	0.000	0.000	0.000	0.000	0.000
297	A	300	ALA	0	0.000	-0.010	77.824	0.000	0.000	0.000	0.000	0.000	0.000
298	A	301	GLY	0	-0.009	-0.004	79.409	0.000	0.000	0.000	0.000	0.000	0.000
299	A	302	TYR	0	0.170	0.089	69.990	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	303	LEU	0	-0.050	-0.006	74.714	0.001	0.001	0.000	0.000	0.000	0.000
301	A	304	GLU	-1	-0.882	-0.940	73.905	-0.025	-0.025	0.000	0.000	0.000	0.000
302	A	305	GLY	0	0.049	-0.010	71.087	0.000	0.000	0.000	0.000	0.000	0.000
303	A	306	ARG	1	0.871	0.952	67.719	0.025	0.025	0.000	0.000	0.000	0.000
304	A	307	GLY	0	0.082	0.012	65.790	0.000	0.000	0.000	0.000	0.000	0.000
305	A	308	LEU	0	-0.088	-0.035	63.345	0.000	0.000	0.000	0.000	0.000	0.000
306	A	309	PRO	0	-0.014	0.039	62.186	0.000	0.000	0.000	0.000	0.000	0.000
307	A	310	VAL	0	-0.012	0.006	56.638	0.000	0.000	0.000	0.000	0.000	0.000
308	A	311	GLY	0	0.093	0.056	59.039	0.000	0.000	0.000	0.000	0.000	0.000
309	A	312	LEU	0	-0.072	-0.038	52.821	0.000	0.000	0.000	0.000	0.000	0.000
310	A	313	PHE	0	-0.103	-0.075	56.615	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	314	ASP	-1	-0.803	-0.903	57.265	-0.035	-0.035	0.000	0.000	0.000	0.000
312	A	315	ASP	-1	-0.906	-0.953	59.894	-0.032	-0.032	0.000	0.000	0.000	0.000
313	A	316	ALA	0	-0.109	-0.132	63.041	0.001	0.001	0.000	0.000	0.000	0.000
314	A	317	THR	0	0.196	0.272	65.960	0.001	0.001	0.000	0.000	0.000	0.000
315	A	318	TYR	0	-0.074	-0.117	63.674	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	319	ASP	-1	-0.948	-0.994	69.118	-0.024	-0.024	0.000	0.000	0.000	0.000
317	A	320	ASP	-1	-0.857	-0.951	72.192	-0.023	-0.023	0.000	0.000	0.000	0.000
318	A	321	ARG	1	0.782	0.898	70.172	0.025	0.025	0.000	0.000	0.000	0.000
319	A	322	VAL	0	0.004	0.010	76.735	0.000	0.000	0.000	0.000	0.000	0.000
320	A	323	MET	0	-0.031	-0.015	80.019	0.000	0.000	0.000	0.000	0.000	0.000
321	A	324	GLU	-1	-0.855	-0.905	82.102	-0.017	-0.017	0.000	0.000	0.000	0.000
322	A	325	LEU	0	-0.015	-0.011	80.619	0.000	0.000	0.000	0.000	0.000	0.000
323	A	326	PRO	0	-0.010	0.005	84.558	0.001	0.001	0.000	0.000	0.000	0.000
324	A	327	PRO	0	-0.006	-0.023	86.290	0.000	0.000	0.000	0.000	0.000	0.000
325	A	328	SER	0	-0.040	-0.020	86.302	0.000	0.000	0.000	0.000	0.000	0.000
326	A	329	PHE	0	-0.003	0.008	79.065	0.000	0.000	0.000	0.000	0.000	0.000
327	A	330	SER	0	0.042	0.018	79.156	0.000	0.000	0.000	0.000	0.000	0.000
328	A	331	LEU	0	0.033	0.017	74.954	0.000	0.000	0.000	0.000	0.000	0.000
329	A	332	SER	0	-0.020	-0.003	72.780	0.000	0.000	0.000	0.000	0.000	0.000
330	A	333	LEU	0	-0.036	-0.012	68.440	0.000	0.000	0.000	0.000	0.000	0.000
331	A	334	PHE	0	0.025	-0.009	65.892	0.000	0.000	0.000	0.000	0.000	0.000
332	A	335	SER	0	0.010	0.012	60.416	0.000	0.000	0.000	0.000	0.000	0.000
333	A	336	ASP	-1	-0.901	-0.940	58.281	-0.037	-0.037	0.000	0.000	0.000	0.000
334	A	337	GLY	0	0.046	0.019	60.172	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	338	ILE	0	-0.095	-0.036	61.779	0.001	0.001	0.000	0.000	0.000	0.000
336	A	339	LEU	0	0.005	-0.018	62.393	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	340	ASP	-1	-0.904	-0.927	64.614	-0.026	-0.026	0.000	0.000	0.000	0.000
338	A	341	VAL	0	-0.012	-0.019	61.605	0.000	0.000	0.000	0.000	0.000	0.000
339	A	342	LEU	0	0.013	0.003	64.942	0.000	0.000	0.000	0.000	0.000	0.000
340	A	343	PRO	0	-0.039	-0.038	67.258	0.000	0.000	0.000	0.000	0.000	0.000
341	A	344	GLY	0	-0.010	0.010	67.087	0.001	0.001	0.000	0.000	0.000	0.000
342	A	345	ALA	0	-0.004	0.005	64.562	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	346	THR	0	0.018	-0.007	64.534	0.001	0.001	0.000	0.000	0.000	0.000
344	A	347	LEU	0	0.099	0.048	59.798	0.000	0.000	0.000	0.000	0.000	0.000
345	A	348	LYS	1	0.976	0.982	62.744	0.032	0.032	0.000	0.000	0.000	0.000
346	A	349	GLU	-1	-1.003	-1.017	64.984	-0.028	-0.028	0.000	0.000	0.000	0.000
347	A	350	LYS	1	0.838	0.906	67.843	0.028	0.028	0.000	0.000	0.000	0.000
348	A	351	GLU	-1	-0.845	-0.907	64.059	-0.030	-0.030	0.000	0.000	0.000	0.000
349	A	352	ALA	0	-0.001	-0.001	67.399	0.000	0.000	0.000	0.000	0.000	0.000
350	A	353	SER	0	-0.014	-0.008	69.592	0.000	0.000	0.000	0.000	0.000	0.000
351	A	354	LEU	0	-0.026	-0.003	69.778	0.001	0.001	0.000	0.000	0.000	0.000
352	A	355	PRO	0	0.056	0.034	69.260	0.001	0.001	0.000	0.000	0.000	0.000
353	A	356	GLU	-1	-0.947	-0.977	71.959	-0.022	-0.022	0.000	0.000	0.000	0.000
354	A	357	GLN	0	0.006	-0.005	75.358	0.001	0.001	0.000	0.000	0.000	0.000
355	A	358	VAL	0	-0.029	-0.001	72.463	0.001	0.001	0.000	0.000	0.000	0.000
356	A	359	ALA	0	-0.035	-0.018	74.546	0.000	0.000	0.000	0.000	0.000	0.000
357	A	360	ALA	0	0.025	-0.004	75.874	0.000	0.000	0.000	0.000	0.000	0.000
358	A	361	ALA	0	-0.052	-0.002	77.452	0.001	0.001	0.000	0.000	0.000	0.000
359	A	362	GLY	0	-0.012	-0.030	78.411	0.000	0.000	0.000	0.000	0.000	0.000
360	A	363	GLY	0	0.007	-0.011	79.370	0.000	0.000	0.000	0.000	0.000	0.000
361	A	364	THR	0	-0.049	-0.044	78.919	0.000	0.000	0.000	0.000	0.000	0.000
362	A	365	LEU	0	0.038	0.026	76.077	0.000	0.000	0.000	0.000	0.000	0.000
363	A	366	ASP	-1	-0.853	-0.924	73.850	-0.021	-0.021	0.000	0.000	0.000	0.000
364	A	367	GLY	0	-0.006	-0.016	73.794	0.000	0.000	0.000	0.000	0.000	0.000
365	A	368	LEU	0	-0.065	0.015	74.723	0.000	0.000	0.000	0.000	0.000	0.000
366	A	369	ARG	1	0.959	0.977	70.433	0.024	0.024	0.000	0.000	0.000	0.000
367	A	370	GLN	0	-0.015	0.000	69.393	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	371	VAL	0	-0.100	-0.034	70.424	0.000	0.000	0.000	0.000	0.000	0.000
369	A	372	PHE	0	-0.036	-0.018	70.037	0.000	0.000	0.000	0.000	0.000	0.000
370	A	373	GLY	0	0.002	0.023	66.762	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	374	LEU	0	0.015	0.000	64.015	0.000	0.000	0.000	0.000	0.000	0.000
372	A	375	ALA	0	-0.028	-0.019	64.121	0.000	0.000	0.000	0.000	0.000	0.000
373	A	376	ASN	0	-0.029	-0.015	60.390	0.000	0.000	0.000	0.000	0.000	0.000
374	A	377	LEU	0	-0.004	-0.018	56.427	0.000	0.000	0.000	0.000	0.000	0.000
375	A	378	ALA	0	-0.059	-0.027	55.277	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	379	GLU	-1	-0.889	-0.924	51.901	-0.045	-0.045	0.000	0.000	0.000	0.000
377	A	380	MET	0	-0.110	-0.045	56.480	0.001	0.001	0.000	0.000	0.000	0.000
378	A	381	PRO	0	0.010	0.004	53.777	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	382	ASP	-1	-0.865	-0.963	54.872	-0.040	-0.040	0.000	0.000	0.000	0.000
380	A	383	ASP	-1	-0.910	-0.943	55.308	-0.037	-0.037	0.000	0.000	0.000	0.000
381	A	384	ILE	0	0.002	0.022	57.772	0.001	0.001	0.000	0.000	0.000	0.000
382	A	385	ALA	0	0.028	-0.010	61.536	0.001	0.001	0.000	0.000	0.000	0.000
383	A	386	LEU	0	-0.051	-0.024	63.882	0.000	0.000	0.000	0.000	0.000	0.000
384	A	387	LEU	0	-0.017	-0.010	67.609	0.000	0.000	0.000	0.000	0.000	0.000
385	A	388	VAL	0	-0.032	-0.026	70.254	0.000	0.000	0.000	0.000	0.000	0.000
386	A	389	LEU	0	0.018	0.005	73.937	0.000	0.000	0.000	0.000	0.000	0.000
387	A	390	SER	0	0.036	0.018	76.591	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:VAL)