FMO DATABASE

FMODB ID: 5J77Z

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5128960.880915
FMO2-HF: Nuclear repulsion	4980476.999763
FMO2-HF: Total energy	-148483.881152
FMO2-MP2: Total energy	-148920.661392

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.
0.975	4.008	0.05	-1.439	-1.644	0.004

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 : -0.049 / q_NPA : -0.041

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	-0.006	0.014	3.806	-0.896	1.235	-0.037	-1.086	-1.008	0.001
4	A	7	THR	0	-0.001	0.004	6.929	0.511	0.511	0.000	0.000	0.000	0.000
5	A	8	LEU	0	-0.059	-0.046	7.969	-0.180	-0.180	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.000	0.008	11.369	0.048	0.048	0.000	0.000	0.000	0.000
7	A	10	ILE	0	-0.023	0.009	14.525	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	11	ILE	0	0.010	-0.015	17.147	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	12	ASP	-1	-0.827	-0.930	20.726	0.140	0.140	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.840	-0.904	23.224	0.126	0.126	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.828	-0.895	25.632	0.133	0.133	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.859	-0.929	23.420	0.199	0.199	0.000	0.000	0.000	0.000
13	A	16	VAL	0	-0.012	-0.007	23.074	0.017	0.017	0.000	0.000	0.000	0.000
14	A	17	VAL	0	-0.001	-0.010	22.665	0.015	0.015	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.789	0.877	19.031	-0.205	-0.205	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.855	-0.920	18.584	0.356	0.356	0.000	0.000	0.000	0.000
17	A	20	SER	0	-0.078	-0.031	18.291	0.045	0.045	0.000	0.000	0.000	0.000
18	A	21	LEU	0	0.017	-0.011	17.453	0.033	0.033	0.000	0.000	0.000	0.000
19	A	22	ALA	0	0.007	0.011	14.372	0.057	0.057	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.020	0.014	12.949	0.131	0.131	0.000	0.000	0.000	0.000
21	A	24	TYR	0	0.006	-0.003	12.836	0.075	0.075	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.005	-0.003	11.615	0.035	0.035	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.849	-0.932	7.919	1.594	1.594	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.959	-0.969	8.002	1.131	1.131	0.000	0.000	0.000	0.000
25	A	28	SER	0	-0.090	-0.048	8.738	-0.056	-0.056	0.000	0.000	0.000	0.000
26	A	29	ASN	0	-0.115	-0.067	3.325	-0.601	0.310	0.088	-0.336	-0.662	0.003
27	A	30	PHE	0	-0.038	-0.014	4.723	0.811	0.802	-0.001	-0.017	0.026	0.000
28	A	31	LYS	1	0.883	0.946	5.659	-1.681	-1.681	0.000	0.000	0.000	0.000
29	A	32	VAL	0	0.018	0.034	7.245	-0.329	-0.329	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.008	0.003	11.034	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	34	GLN	0	0.018	0.003	13.566	-0.079	-0.079	0.000	0.000	0.000	0.000
32	A	35	ALA	0	-0.031	-0.011	16.932	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.025	-0.003	20.188	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	37	ASN	0	-0.001	-0.007	23.308	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	38	GLY	0	0.008	-0.011	24.312	0.006	0.006	0.000	0.000	0.000	0.000
36	A	39	LEU	0	0.043	0.033	24.767	0.001	0.001	0.000	0.000	0.000	0.000
37	A	40	GLN	0	0.009	-0.004	21.355	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	41	GLY	0	0.043	0.013	20.276	0.007	0.007	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.008	-0.004	20.371	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	43	GLN	0	-0.079	-0.041	22.225	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	44	ILE	0	-0.003	-0.006	16.366	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	45	PHE	0	0.009	0.012	17.362	0.000	0.000	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.886	-0.935	18.623	0.048	0.048	0.000	0.000	0.000	0.000
44	A	47	SER	0	-0.078	-0.056	17.469	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.908	-0.932	13.086	0.177	0.177	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.039	-0.027	14.517	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	50	PRO	0	-0.037	-0.021	11.865	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.839	-0.918	8.801	-0.177	-0.177	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.088	-0.052	12.319	-0.034	-0.034	0.000	0.000	0.000	0.000
50	A	53	VAL	0	0.014	0.006	14.374	0.047	0.047	0.000	0.000	0.000	0.000
51	A	54	ILE	0	-0.023	-0.018	15.283	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	55	CYS	0	0.017	0.016	18.627	0.007	0.007	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.719	-0.829	21.883	0.103	0.103	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.066	0.000	25.192	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.829	0.883	27.892	-0.122	-0.122	0.000	0.000	0.000	0.000
56	A	59	MET	0	0.019	0.036	30.371	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	60	PRO	0	-0.034	-0.047	33.100	0.002	0.002	0.000	0.000	0.000	0.000
58	A	61	GLN	0	-0.032	-0.034	29.105	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	62	ILE	0	-0.040	-0.016	25.450	0.000	0.000	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.828	-0.908	27.642	0.083	0.083	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.010	-0.003	27.890	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.000	-0.023	27.986	0.000	0.000	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.925	-0.970	29.784	0.044	0.044	0.000	0.000	0.000	0.000
64	A	67	LEU	0	0.031	0.019	22.417	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	68	ILE	0	-0.013	-0.006	25.261	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	69	ARG	1	0.933	0.974	26.313	-0.043	-0.043	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.897	0.954	26.912	-0.060	-0.060	0.000	0.000	0.000	0.000
68	A	71	ILE	0	0.006	0.006	21.272	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	72	ARG	1	0.773	0.875	21.348	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	73	GLN	0	-0.072	-0.036	26.206	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	74	THR	0	-0.083	-0.025	23.371	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.036	-0.026	24.762	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.011	0.011	20.027	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.872	-0.922	20.632	0.007	0.007	0.000	0.000	0.000	0.000
75	A	78	THR	0	0.036	0.017	16.134	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	79	PRO	0	-0.006	0.000	16.159	0.011	0.011	0.000	0.000	0.000	0.000
77	A	80	ILE	0	0.054	0.022	18.149	0.017	0.017	0.000	0.000	0.000	0.000
78	A	81	ILE	0	-0.026	0.009	17.845	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	82	VAL	0	0.004	-0.004	21.044	0.014	0.014	0.000	0.000	0.000	0.000
80	A	83	LEU	0	0.016	0.002	21.260	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	84	SER	0	-0.044	-0.037	25.138	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	85	GLY	0	0.023	0.009	28.444	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	86	ALA	0	-0.048	-0.036	29.809	0.002	0.002	0.000	0.000	0.000	0.000
84	A	87	GLY	0	-0.006	-0.001	31.608	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	88	VAL	0	0.000	-0.006	32.397	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	89	MET	0	0.029	0.000	33.276	0.000	0.000	0.000	0.000	0.000	0.000
87	A	90	SER	0	-0.043	-0.028	35.056	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.845	-0.916	31.949	0.052	0.052	0.000	0.000	0.000	0.000
89	A	92	ALA	0	-0.024	-0.007	30.090	0.001	0.001	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.035	-0.031	30.680	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.831	-0.896	32.829	0.025	0.025	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.013	0.018	27.372	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	96	LEU	0	0.031	0.003	27.504	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	97	ARG	1	0.789	0.895	29.268	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	98	LEU	0	-0.076	-0.044	29.355	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	99	GLY	0	0.034	0.025	26.897	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	100	ALA	0	-0.033	-0.002	24.199	0.001	0.001	0.000	0.000	0.000	0.000
98	A	101	ALA	0	-0.096	-0.051	21.130	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.893	-0.959	23.133	0.035	0.035	0.000	0.000	0.000	0.000
100	A	103	TYR	0	-0.036	-0.019	24.117	0.011	0.011	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.004	0.003	21.387	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	105	ILE	0	-0.023	-0.011	25.866	0.003	0.003	0.000	0.000	0.000	0.000
103	A	106	LYS	1	0.814	0.913	25.212	-0.129	-0.129	0.000	0.000	0.000	0.000
104	A	107	PRO	0	-0.034	-0.021	27.811	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.004	-0.020	21.972	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	109	GLU	-1	-0.901	-0.955	25.145	0.126	0.126	0.000	0.000	0.000	0.000
107	A	110	ASP	-1	-0.913	-0.958	22.196	0.123	0.123	0.000	0.000	0.000	0.000
108	A	111	LEU	0	0.036	0.010	18.572	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	112	ALA	0	0.003	0.001	17.975	0.021	0.021	0.000	0.000	0.000	0.000
110	A	113	VAL	0	-0.030	-0.018	18.813	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	114	LEU	0	0.017	0.017	17.292	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.706	-0.825	12.869	0.382	0.382	0.000	0.000	0.000	0.000
113	A	116	HIS	0	0.016	0.018	15.969	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	117	SER	0	-0.027	-0.026	18.130	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	118	VAL	0	0.056	0.022	13.379	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	119	ARG	1	0.872	0.912	10.172	-0.189	-0.189	0.000	0.000	0.000	0.000
117	A	120	ARG	1	0.889	0.951	15.116	-0.041	-0.041	0.000	0.000	0.000	0.000
118	A	121	ALA	0	-0.025	-0.011	17.193	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	122	LEU	0	0.051	0.026	10.847	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	123	ASP	-1	-0.890	-0.937	14.235	-0.215	-0.215	0.000	0.000	0.000	0.000
121	A	124	ARG	1	0.860	0.910	15.681	0.033	0.033	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.000	0.011	15.224	0.012	0.012	0.000	0.000	0.000	0.000
123	A	126	TYR	0	-0.018	-0.046	11.418	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	127	LEU	0	-0.010	0.005	14.472	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	128	ARG	1	0.903	0.937	17.780	0.065	0.065	0.000	0.000	0.000	0.000
126	A	129	VAL	0	0.017	0.018	14.400	0.011	0.011	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.788	-0.877	13.404	-0.308	-0.308	0.000	0.000	0.000	0.000
128	A	131	ASN	0	-0.047	-0.020	17.229	0.012	0.012	0.000	0.000	0.000	0.000
129	A	132	GLN	0	-0.001	0.005	20.482	0.016	0.016	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.935	0.968	13.854	0.251	0.251	0.000	0.000	0.000	0.000
131	A	134	TYR	0	0.020	0.007	17.770	0.002	0.002	0.000	0.000	0.000	0.000
132	A	135	ARG	1	0.863	0.926	22.315	0.086	0.086	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.893	-0.939	22.482	-0.104	-0.104	0.000	0.000	0.000	0.000
134	A	137	LYN	0	0.040	0.021	19.139	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	138	LEU	0	-0.011	0.001	23.669	0.004	0.004	0.000	0.000	0.000	0.000
136	A	139	GLU	-1	-0.878	-0.925	26.484	-0.063	-0.063	0.000	0.000	0.000	0.000
137	A	140	ALA	0	0.001	-0.004	25.716	0.006	0.006	0.000	0.000	0.000	0.000
138	A	141	ALA	0	0.037	0.032	26.761	0.003	0.003	0.000	0.000	0.000	0.000
139	A	142	ASN	0	0.034	-0.003	28.550	0.004	0.004	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.762	0.869	30.480	0.074	0.074	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.921	-0.954	28.558	-0.089	-0.089	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.040	-0.001	32.329	0.002	0.002	0.000	0.000	0.000	0.000
143	A	146	GLN	0	0.000	-0.017	34.011	0.002	0.002	0.000	0.000	0.000	0.000
144	A	147	ALA	0	-0.006	0.000	35.560	0.004	0.004	0.000	0.000	0.000	0.000
145	A	148	SER	0	-0.029	-0.027	35.876	0.002	0.002	0.000	0.000	0.000	0.000
146	A	149	LEU	0	0.002	0.000	37.693	0.002	0.002	0.000	0.000	0.000	0.000
147	A	150	ASN	0	0.003	-0.006	39.965	0.002	0.002	0.000	0.000	0.000	0.000
148	A	151	LEU	0	-0.013	0.011	38.973	0.002	0.002	0.000	0.000	0.000	0.000
149	A	152	LEU	0	0.024	0.008	40.016	0.002	0.002	0.000	0.000	0.000	0.000
150	A	153	GLN	0	0.009	0.016	43.338	0.002	0.002	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.889	-0.938	45.565	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.902	-0.961	45.350	-0.042	-0.042	0.000	0.000	0.000	0.000
153	A	156	GLN	0	-0.030	-0.025	45.897	0.002	0.002	0.000	0.000	0.000	0.000
154	A	157	ASN	0	-0.030	-0.025	49.240	0.002	0.002	0.000	0.000	0.000	0.000
155	A	158	ALA	0	-0.029	-0.010	50.179	0.002	0.002	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.016	-0.007	51.096	0.001	0.001	0.000	0.000	0.000	0.000
157	A	160	ARG	1	0.905	0.966	52.559	0.034	0.034	0.000	0.000	0.000	0.000
158	A	161	GLN	0	-0.020	0.003	55.179	0.002	0.002	0.000	0.000	0.000	0.000
159	A	162	VAL	0	-0.005	-0.012	54.776	0.001	0.001	0.000	0.000	0.000	0.000
160	A	163	GLN	0	0.017	0.005	56.379	0.001	0.001	0.000	0.000	0.000	0.000
161	A	164	MET	0	0.003	-0.001	58.318	0.001	0.001	0.000	0.000	0.000	0.000
162	A	165	ASN	0	-0.068	-0.045	60.473	0.001	0.001	0.000	0.000	0.000	0.000
163	A	166	MET	0	-0.062	0.006	58.261	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	LEU	0	0.002	0.020	62.922	0.001	0.001	0.000	0.000	0.000	0.000
165	A	168	PRO	0	-0.017	0.023	65.401	0.000	0.000	0.000	0.000	0.000	0.000
166	A	169	VAL	0	-0.034	-0.018	69.176	0.000	0.000	0.000	0.000	0.000	0.000
167	A	170	THR	0	-0.038	0.013	70.952	0.000	0.000	0.000	0.000	0.000	0.000
168	A	171	PRO	0	0.001	-0.003	72.814	0.000	0.000	0.000	0.000	0.000	0.000
169	A	172	TRP	0	-0.006	-0.013	74.746	0.001	0.001	0.000	0.000	0.000	0.000
170	A	173	SER	0	0.023	-0.005	76.441	0.000	0.000	0.000	0.000	0.000	0.000
171	A	174	ILE	0	-0.040	-0.009	79.462	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	GLU	-1	-0.830	-0.884	81.464	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	176	GLY	0	0.005	0.004	84.639	0.000	0.000	0.000	0.000	0.000	0.000
174	A	177	LEU	0	-0.022	0.001	80.254	0.000	0.000	0.000	0.000	0.000	0.000
175	A	178	GLU	-1	-0.925	-0.981	77.376	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	179	PHE	0	0.019	0.016	73.807	0.000	0.000	0.000	0.000	0.000	0.000
177	A	180	SER	0	0.008	0.001	73.028	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	HIS	0	0.065	0.052	66.779	0.000	0.000	0.000	0.000	0.000	0.000
179	A	182	ARG	1	0.870	0.933	66.876	0.022	0.022	0.000	0.000	0.000	0.000
180	A	183	ILE	0	0.026	0.012	60.799	0.000	0.000	0.000	0.000	0.000	0.000
181	A	184	ILE	0	-0.063	-0.053	61.273	0.000	0.000	0.000	0.000	0.000	0.000
182	A	185	PRO	0	-0.005	0.018	58.075	0.000	0.000	0.000	0.000	0.000	0.000
183	A	186	SER	0	-0.052	-0.048	54.750	0.000	0.000	0.000	0.000	0.000	0.000
184	A	187	LEU	0	0.081	0.089	50.315	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	188	TYR	0	-0.066	-0.049	45.458	0.000	0.000	0.000	0.000	0.000	0.000
186	A	189	LEU	0	-0.085	-0.012	50.012	0.001	0.001	0.000	0.000	0.000	0.000
187	A	190	SER	0	0.009	0.021	52.168	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	191	GLY	0	0.014	0.010	54.812	0.000	0.000	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.861	-0.922	55.332	-0.029	-0.029	0.000	0.000	0.000	0.000
190	A	193	PHE	0	-0.005	-0.017	58.986	0.000	0.000	0.000	0.000	0.000	0.000
191	A	194	VAL	0	0.000	-0.006	61.583	0.000	0.000	0.000	0.000	0.000	0.000
192	A	195	ASP	-1	-0.805	-0.919	65.359	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	196	TYR	0	-0.007	-0.041	67.481	0.000	0.000	0.000	0.000	0.000	0.000
194	A	197	PHE	0	-0.040	0.005	67.572	0.000	0.000	0.000	0.000	0.000	0.000
195	A	198	ARG	1	0.819	0.881	72.596	0.016	0.016	0.000	0.000	0.000	0.000
196	A	199	VAL	0	-0.010	-0.014	74.330	0.000	0.000	0.000	0.000	0.000	0.000
197	A	200	ASP	-1	-0.832	-0.916	76.940	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	201	GLU	-1	-0.868	-0.899	79.582	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	202	ARG	1	0.763	0.830	81.420	0.014	0.014	0.000	0.000	0.000	0.000
200	A	203	ARG	1	0.788	0.880	78.680	0.016	0.016	0.000	0.000	0.000	0.000
201	A	204	VAL	0	0.028	0.015	76.024	0.000	0.000	0.000	0.000	0.000	0.000
202	A	205	ALA	0	-0.004	0.009	72.407	0.000	0.000	0.000	0.000	0.000	0.000
203	A	206	PHE	0	-0.007	-0.007	71.071	0.000	0.000	0.000	0.000	0.000	0.000
204	A	207	TYR	0	-0.005	-0.013	63.552	0.000	0.000	0.000	0.000	0.000	0.000
205	A	208	LEU	0	0.001	-0.010	63.842	0.000	0.000	0.000	0.000	0.000	0.000
206	A	209	ALA	0	-0.044	-0.024	60.873	0.000	0.000	0.000	0.000	0.000	0.000
207	A	210	ASP	-1	-0.750	-0.870	59.657	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	211	VAL	0	-0.091	-0.051	53.744	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	212	SER	0	0.051	0.024	52.632	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	213	GLY	0	-0.038	-0.025	50.267	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	214	HIS	0	0.050	0.025	46.743	0.002	0.002	0.000	0.000	0.000	0.000
212	A	215	GLY	0	0.010	-0.015	48.349	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	216	ALA	0	0.034	-0.001	47.397	0.002	0.002	0.000	0.000	0.000	0.000
214	A	217	SER	0	-0.016	-0.003	46.389	0.001	0.001	0.000	0.000	0.000	0.000
215	A	218	SER	0	0.038	0.024	48.499	0.000	0.000	0.000	0.000	0.000	0.000
216	A	219	ALA	0	0.042	0.026	51.560	0.001	0.001	0.000	0.000	0.000	0.000
217	A	220	PHE	0	-0.038	-0.024	49.969	0.001	0.001	0.000	0.000	0.000	0.000
218	A	221	VAL	0	-0.047	-0.018	51.696	0.000	0.000	0.000	0.000	0.000	0.000
219	A	222	THR	0	0.031	0.008	54.024	0.001	0.001	0.000	0.000	0.000	0.000
220	A	223	VAL	0	0.000	-0.005	54.387	0.001	0.001	0.000	0.000	0.000	0.000
221	A	224	LEU	0	-0.031	-0.005	54.221	0.001	0.001	0.000	0.000	0.000	0.000
222	A	225	LEU	0	0.020	0.007	57.272	0.001	0.001	0.000	0.000	0.000	0.000
223	A	226	LYS	1	0.881	0.936	59.875	0.024	0.024	0.000	0.000	0.000	0.000
224	A	227	PHE	0	-0.022	0.004	59.583	0.001	0.001	0.000	0.000	0.000	0.000
225	A	228	MET	0	-0.048	-0.016	59.673	0.001	0.001	0.000	0.000	0.000	0.000
226	A	229	THR	0	0.024	0.004	62.393	0.001	0.001	0.000	0.000	0.000	0.000
227	A	230	THR	0	-0.018	-0.030	65.157	0.001	0.001	0.000	0.000	0.000	0.000
228	A	231	ARG	1	0.826	0.921	63.673	0.024	0.024	0.000	0.000	0.000	0.000
229	A	232	LEU	0	0.057	0.028	66.115	0.001	0.001	0.000	0.000	0.000	0.000
230	A	233	LEU	0	0.010	0.009	68.263	0.001	0.001	0.000	0.000	0.000	0.000
231	A	234	TYR	0	-0.035	-0.015	68.139	0.001	0.001	0.000	0.000	0.000	0.000
232	A	235	GLU	-1	-0.915	-0.938	66.196	-0.022	-0.022	0.000	0.000	0.000	0.000
233	A	236	SER	0	-0.099	-0.019	69.912	0.001	0.001	0.000	0.000	0.000	0.000
234	A	237	ARG	1	0.956	0.948	69.812	0.019	0.019	0.000	0.000	0.000	0.000
235	A	238	ARG	1	0.910	0.955	75.634	0.015	0.015	0.000	0.000	0.000	0.000
236	A	239	ASN	0	-0.019	-0.015	78.290	0.000	0.000	0.000	0.000	0.000	0.000
237	A	240	GLY	0	0.060	0.030	75.973	0.000	0.000	0.000	0.000	0.000	0.000
238	A	241	THR	0	-0.033	-0.026	73.076	0.000	0.000	0.000	0.000	0.000	0.000
239	A	242	LEU	0	-0.031	-0.011	75.004	0.000	0.000	0.000	0.000	0.000	0.000
240	A	243	PRO	0	-0.017	0.001	78.429	0.000	0.000	0.000	0.000	0.000	0.000
241	A	244	GLU	-1	-0.846	-0.907	79.896	-0.017	-0.017	0.000	0.000	0.000	0.000
242	A	245	PHE	0	0.030	-0.003	71.292	0.000	0.000	0.000	0.000	0.000	0.000
243	A	246	LYS	1	0.917	0.938	73.507	0.018	0.018	0.000	0.000	0.000	0.000
244	A	247	PRO	0	0.000	0.005	71.839	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	248	SER	0	-0.016	-0.031	70.104	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	249	GLU	-1	-0.932	-0.981	68.859	-0.023	-0.023	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.055	-0.017	67.240	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	251	LEU	0	0.010	-0.001	65.044	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	252	ALA	0	0.024	0.018	63.634	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	253	HIS	0	-0.025	-0.012	62.873	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	254	ILE	0	0.005	-0.015	60.181	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	255	ASN	0	0.020	0.043	59.262	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	256	ARG	1	0.953	0.965	58.084	0.025	0.025	0.000	0.000	0.000	0.000
254	A	257	GLY	0	-0.031	-0.010	57.378	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	258	LEU	0	-0.019	-0.017	54.796	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	259	ILE	0	-0.054	0.003	53.178	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	260	ASN	0	-0.080	-0.032	52.375	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	261	THR	0	-0.051	-0.014	50.960	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	262	LYS	1	0.984	0.992	45.553	0.046	0.046	0.000	0.000	0.000	0.000
260	A	263	LEU	0	0.030	-0.002	47.319	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	264	GLY	0	-0.094	-0.035	47.426	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.883	0.921	47.962	0.042	0.042	0.000	0.000	0.000	0.000
263	A	266	HIS	0	-0.003	0.014	51.449	0.000	0.000	0.000	0.000	0.000	0.000
264	A	267	VAL	0	0.036	0.027	54.832	0.000	0.000	0.000	0.000	0.000	0.000
265	A	268	THR	0	-0.012	0.012	57.876	0.000	0.000	0.000	0.000	0.000	0.000
266	A	269	MET	0	0.030	0.017	61.071	0.000	0.000	0.000	0.000	0.000	0.000
267	A	270	LEU	0	-0.013	-0.004	64.205	0.000	0.000	0.000	0.000	0.000	0.000
268	A	271	GLY	0	0.040	0.030	67.949	0.000	0.000	0.000	0.000	0.000	0.000
269	A	272	GLY	0	0.021	-0.010	69.715	0.000	0.000	0.000	0.000	0.000	0.000
270	A	273	VAL	0	-0.058	-0.017	73.472	0.000	0.000	0.000	0.000	0.000	0.000
271	A	274	ILE	0	0.039	0.005	76.014	0.000	0.000	0.000	0.000	0.000	0.000
272	A	275	ASP	-1	-0.812	-0.918	79.326	-0.015	-0.015	0.000	0.000	0.000	0.000
273	A	276	LEU	0	0.037	0.015	81.973	0.000	0.000	0.000	0.000	0.000	0.000
274	A	277	GLU	-1	-0.959	-0.955	84.778	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	278	LYS	1	0.835	0.905	84.117	0.015	0.015	0.000	0.000	0.000	0.000
276	A	279	ASN	0	-0.027	0.003	85.617	0.000	0.000	0.000	0.000	0.000	0.000
277	A	280	SER	0	-0.039	-0.028	83.652	0.000	0.000	0.000	0.000	0.000	0.000
278	A	281	LEU	0	-0.010	-0.001	76.325	0.000	0.000	0.000	0.000	0.000	0.000
279	A	282	THR	0	-0.004	-0.003	76.391	0.000	0.000	0.000	0.000	0.000	0.000
280	A	283	TYR	0	-0.019	-0.038	72.823	0.000	0.000	0.000	0.000	0.000	0.000
281	A	284	SER	0	-0.027	-0.049	70.534	0.000	0.000	0.000	0.000	0.000	0.000
282	A	285	ILE	0	-0.030	0.005	67.174	0.000	0.000	0.000	0.000	0.000	0.000
283	A	286	GLY	0	0.015	0.016	64.576	0.000	0.000	0.000	0.000	0.000	0.000
284	A	287	GLY	0	0.018	-0.055	63.381	0.000	0.000	0.000	0.000	0.000	0.000
285	A	288	HIS	0	-0.060	-0.020	59.725	0.001	0.001	0.000	0.000	0.000	0.000
286	A	289	LEU	0	0.040	0.021	62.024	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	290	PRO	0	-0.007	0.000	63.539	0.001	0.001	0.000	0.000	0.000	0.000
288	A	291	LEU	0	-0.043	-0.010	66.608	0.000	0.000	0.000	0.000	0.000	0.000
289	A	292	PRO	0	0.011	0.017	70.055	0.000	0.000	0.000	0.000	0.000	0.000
290	A	293	VAL	0	0.014	-0.008	72.158	0.000	0.000	0.000	0.000	0.000	0.000
291	A	294	LEU	0	0.005	0.006	75.089	0.000	0.000	0.000	0.000	0.000	0.000
292	A	295	PHE	0	0.000	0.010	78.547	0.000	0.000	0.000	0.000	0.000	0.000
293	A	296	VAL	0	0.025	0.002	81.032	0.000	0.000	0.000	0.000	0.000	0.000
294	A	297	GLU	-1	-0.968	-0.985	84.713	-0.014	-0.014	0.000	0.000	0.000	0.000
295	A	298	GLY	0	-0.042	-0.016	84.580	0.000	0.000	0.000	0.000	0.000	0.000
296	A	299	GLN	0	-0.018	-0.007	81.918	0.000	0.000	0.000	0.000	0.000	0.000
297	A	300	ALA	0	-0.012	-0.011	77.895	0.000	0.000	0.000	0.000	0.000	0.000
298	A	301	GLY	0	0.004	-0.002	79.533	0.000	0.000	0.000	0.000	0.000	0.000
299	A	302	TYR	0	-0.019	-0.010	70.938	0.000	0.000	0.000	0.000	0.000	0.000
300	A	303	LEU	0	-0.045	-0.013	74.994	0.000	0.000	0.000	0.000	0.000	0.000
301	A	304	GLU	-1	-0.884	-0.932	73.893	-0.021	-0.021	0.000	0.000	0.000	0.000
302	A	305	GLY	0	0.046	0.007	71.179	0.000	0.000	0.000	0.000	0.000	0.000
303	A	306	ARG	1	0.844	0.896	68.658	0.022	0.022	0.000	0.000	0.000	0.000
304	A	307	GLY	0	0.144	0.023	66.107	0.000	0.000	0.000	0.000	0.000	0.000
305	A	308	LEU	0	-0.142	-0.072	64.076	0.000	0.000	0.000	0.000	0.000	0.000
306	A	309	PRO	0	0.015	0.076	61.918	0.000	0.000	0.000	0.000	0.000	0.000
307	A	310	VAL	0	-0.046	0.000	56.657	0.000	0.000	0.000	0.000	0.000	0.000
308	A	311	GLY	0	0.074	0.048	59.148	0.000	0.000	0.000	0.000	0.000	0.000
309	A	312	LEU	0	-0.067	-0.035	52.907	0.000	0.000	0.000	0.000	0.000	0.000
310	A	313	PHE	0	-0.078	-0.059	56.714	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	314	ASP	-1	-0.819	-0.931	57.020	-0.031	-0.031	0.000	0.000	0.000	0.000
312	A	315	ASP	-1	-0.913	-0.950	59.977	-0.028	-0.028	0.000	0.000	0.000	0.000
313	A	316	ALA	0	-0.080	-0.101	63.127	0.001	0.001	0.000	0.000	0.000	0.000
314	A	317	THR	0	0.205	0.273	66.039	0.001	0.001	0.000	0.000	0.000	0.000
315	A	318	TYR	0	-0.045	-0.103	63.935	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	319	ASP	-1	-0.941	-0.973	69.204	-0.021	-0.021	0.000	0.000	0.000	0.000
317	A	320	ASP	-1	-0.813	-0.895	72.295	-0.020	-0.020	0.000	0.000	0.000	0.000
318	A	321	ARG	1	0.774	0.899	70.557	0.021	0.021	0.000	0.000	0.000	0.000
319	A	322	VAL	0	0.009	0.009	76.843	0.000	0.000	0.000	0.000	0.000	0.000
320	A	323	MET	0	-0.031	-0.016	80.074	0.000	0.000	0.000	0.000	0.000	0.000
321	A	324	GLU	-1	-0.850	-0.893	82.218	-0.015	-0.015	0.000	0.000	0.000	0.000
322	A	325	LEU	0	-0.003	-0.001	80.607	0.000	0.000	0.000	0.000	0.000	0.000
323	A	326	PRO	0	-0.028	-0.004	84.725	0.000	0.000	0.000	0.000	0.000	0.000
324	A	327	PRO	0	-0.008	-0.025	86.400	0.000	0.000	0.000	0.000	0.000	0.000
325	A	328	SER	0	-0.043	-0.015	86.429	0.000	0.000	0.000	0.000	0.000	0.000
326	A	329	PHE	0	-0.004	-0.004	79.231	0.000	0.000	0.000	0.000	0.000	0.000
327	A	330	SER	0	-0.001	0.003	79.326	0.000	0.000	0.000	0.000	0.000	0.000
328	A	331	LEU	0	0.058	0.031	75.202	0.000	0.000	0.000	0.000	0.000	0.000
329	A	332	SER	0	0.010	0.006	72.915	0.000	0.000	0.000	0.000	0.000	0.000
330	A	333	LEU	0	-0.044	-0.014	68.613	0.000	0.000	0.000	0.000	0.000	0.000
331	A	334	PHE	0	0.014	-0.009	65.992	0.000	0.000	0.000	0.000	0.000	0.000
332	A	335	SER	0	-0.052	-0.037	60.995	0.000	0.000	0.000	0.000	0.000	0.000
333	A	336	ASP	-1	-0.886	-0.941	59.319	-0.031	-0.031	0.000	0.000	0.000	0.000
334	A	337	GLY	0	0.033	0.019	60.233	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	338	ILE	0	-0.088	-0.034	61.835	0.001	0.001	0.000	0.000	0.000	0.000
336	A	339	LEU	0	0.003	-0.013	62.456	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	340	ASP	-1	-0.910	-0.937	64.678	-0.022	-0.022	0.000	0.000	0.000	0.000
338	A	341	VAL	0	-0.005	-0.011	61.615	0.000	0.000	0.000	0.000	0.000	0.000
339	A	342	LEU	0	0.008	0.007	64.961	0.000	0.000	0.000	0.000	0.000	0.000
340	A	343	PRO	0	-0.048	-0.041	67.476	0.000	0.000	0.000	0.000	0.000	0.000
341	A	344	GLY	0	-0.003	0.007	67.111	0.001	0.001	0.000	0.000	0.000	0.000
342	A	345	ALA	0	-0.007	0.005	64.643	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	346	THR	0	0.018	-0.008	64.514	0.001	0.001	0.000	0.000	0.000	0.000
344	A	347	LEU	0	0.090	0.049	60.036	0.000	0.000	0.000	0.000	0.000	0.000
345	A	348	LYS	1	0.975	0.984	62.734	0.027	0.027	0.000	0.000	0.000	0.000
346	A	349	GLU	-1	-0.974	-1.006	65.047	-0.024	-0.024	0.000	0.000	0.000	0.000
347	A	350	LYS	1	0.844	0.917	67.899	0.023	0.023	0.000	0.000	0.000	0.000
348	A	351	GLU	-1	-0.843	-0.917	64.084	-0.025	-0.025	0.000	0.000	0.000	0.000
349	A	352	ALA	0	-0.009	-0.006	67.462	0.000	0.000	0.000	0.000	0.000	0.000
350	A	353	SER	0	-0.005	-0.011	69.650	0.000	0.000	0.000	0.000	0.000	0.000
351	A	354	LEU	0	-0.021	-0.001	69.915	0.001	0.001	0.000	0.000	0.000	0.000
352	A	355	PRO	0	0.055	0.032	69.256	0.001	0.001	0.000	0.000	0.000	0.000
353	A	356	GLU	-1	-0.909	-0.944	72.017	-0.018	-0.018	0.000	0.000	0.000	0.000
354	A	357	GLN	0	-0.067	-0.047	75.413	0.001	0.001	0.000	0.000	0.000	0.000
355	A	358	VAL	0	-0.010	0.006	72.401	0.001	0.001	0.000	0.000	0.000	0.000
356	A	359	ALA	0	-0.044	-0.024	74.588	0.000	0.000	0.000	0.000	0.000	0.000
357	A	360	ALA	0	0.031	0.005	75.928	0.000	0.000	0.000	0.000	0.000	0.000
358	A	361	ALA	0	-0.030	0.004	77.502	0.000	0.000	0.000	0.000	0.000	0.000
359	A	362	GLY	0	-0.015	-0.025	78.459	0.000	0.000	0.000	0.000	0.000	0.000
360	A	363	GLY	0	-0.002	-0.010	79.426	0.000	0.000	0.000	0.000	0.000	0.000
361	A	364	THR	0	-0.054	-0.043	78.935	0.000	0.000	0.000	0.000	0.000	0.000
362	A	365	LEU	0	0.045	0.034	76.325	0.000	0.000	0.000	0.000	0.000	0.000
363	A	366	ASP	-1	-0.841	-0.930	73.881	-0.018	-0.018	0.000	0.000	0.000	0.000
364	A	367	GLY	0	0.002	-0.007	73.839	0.000	0.000	0.000	0.000	0.000	0.000
365	A	368	LEU	0	-0.059	0.007	74.681	0.000	0.000	0.000	0.000	0.000	0.000
366	A	369	ARG	1	0.964	0.978	70.824	0.020	0.020	0.000	0.000	0.000	0.000
367	A	370	GLN	0	0.020	0.030	69.156	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	371	VAL	0	-0.086	-0.038	70.478	0.000	0.000	0.000	0.000	0.000	0.000
369	A	372	PHE	0	-0.030	-0.015	70.024	0.000	0.000	0.000	0.000	0.000	0.000
370	A	373	GLY	0	-0.002	0.019	66.819	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	374	LEU	0	0.003	-0.008	64.054	0.000	0.000	0.000	0.000	0.000	0.000
372	A	375	ALA	0	-0.019	-0.007	64.252	0.000	0.000	0.000	0.000	0.000	0.000
373	A	376	ASN	0	-0.018	-0.011	60.601	0.000	0.000	0.000	0.000	0.000	0.000
374	A	377	LEU	0	-0.003	-0.019	56.555	0.000	0.000	0.000	0.000	0.000	0.000
375	A	378	ALA	0	-0.059	-0.027	55.346	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	379	GLU	-1	-0.858	-0.918	51.724	-0.039	-0.039	0.000	0.000	0.000	0.000
377	A	380	MET	0	-0.122	-0.052	56.537	0.001	0.001	0.000	0.000	0.000	0.000
378	A	381	PRO	0	0.007	-0.001	54.135	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	382	ASP	-1	-0.846	-0.958	54.650	-0.037	-0.037	0.000	0.000	0.000	0.000
380	A	383	ASP	-1	-0.792	-0.898	55.778	-0.032	-0.032	0.000	0.000	0.000	0.000
381	A	384	ILE	0	-0.006	0.013	57.819	0.001	0.001	0.000	0.000	0.000	0.000
382	A	385	ALA	0	0.020	-0.002	61.581	0.000	0.000	0.000	0.000	0.000	0.000
383	A	386	LEU	0	-0.044	-0.024	63.985	0.000	0.000	0.000	0.000	0.000	0.000
384	A	387	LEU	0	-0.025	-0.010	67.722	0.000	0.000	0.000	0.000	0.000	0.000
385	A	388	VAL	0	-0.027	-0.023	70.367	0.000	0.000	0.000	0.000	0.000	0.000
386	A	389	LEU	0	0.017	0.002	74.052	0.000	0.000	0.000	0.000	0.000	0.000
387	A	390	SER	0	0.038	0.022	76.701	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)