FMO DATABASE

FMODB ID: 85ZVY

Calculation Name: 3KHY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KHY

Chain ID: A

ChEMBL ID:

UniProt ID: Q5NE95

Base Structure: X-ray

Registration Date: 2023-09-20

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	384
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6235645.020467
FMO2-HF: Nuclear repulsion	6086318.439561
FMO2-HF: Total energy	-149326.580906
FMO2-MP2: Total energy	-149757.484737

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-5.116	-4.39	8.953	-4.712	-4.964	0.016

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.031

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	GLU	-1	-0.905	-0.983	3.324	-2.864	-0.648	0.008	-1.118	-1.105	-0.002
4	A	4	ILE	0	-0.012	0.000	6.045	0.215	0.215	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.014	0.016	9.300	0.045	0.045	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.024	-0.017	12.382	0.033	0.033	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.020	-0.007	14.862	0.014	0.014	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.030	-0.027	18.570	0.010	0.010	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.017	0.014	21.932	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.056	0.034	24.484	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.044	0.010	27.942	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.000	0.004	30.981	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.023	-0.014	27.191	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.065	0.045	21.380	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.888	0.949	19.662	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.008	0.000	16.652	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.003	-0.011	13.950	0.030	0.030	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.010	0.037	9.268	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.010	0.000	8.473	0.093	0.093	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.043	0.041	1.670	-0.369	-3.248	8.592	-3.146	-2.567	0.019
21	A	21	PRO	0	-0.005	-0.013	4.415	0.184	0.278	-0.001	-0.005	-0.088	0.000
22	A	22	HIS	0	-0.020	-0.007	2.467	-0.251	0.557	0.354	-0.371	-0.790	-0.001
23	A	23	THR	0	-0.018	-0.010	3.915	-0.240	-0.082	0.000	-0.026	-0.131	0.000
24	A	24	SER	0	-0.037	-0.023	6.572	0.041	0.041	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.022	-0.001	7.540	0.072	0.072	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.010	-0.006	8.511	-0.125	-0.125	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.021	-0.004	6.189	0.077	0.077	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.013	0.008	10.775	0.024	0.024	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.056	-0.017	13.906	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.044	-0.009	16.725	0.009	0.009	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.078	-0.029	19.992	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.014	0.029	23.139	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.910	-0.978	25.600	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.061	-0.033	29.089	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.049	0.029	27.146	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.008	0.008	31.566	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.091	-0.042	34.576	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	LYS	1	1.054	1.004	35.584	0.020	0.020	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.009	0.003	35.374	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	CYS	0	-0.067	0.018	30.595	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.967	0.984	29.008	0.011	0.011	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.035	0.018	22.719	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.079	-0.038	22.989	0.007	0.007	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.049	0.017	18.348	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.897	0.934	18.854	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.071	0.038	14.839	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.921	-0.951	15.426	0.246	0.246	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.035	0.023	17.401	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.878	0.939	20.215	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.039	0.020	20.975	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.074	-0.044	23.745	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.984	1.004	21.946	0.069	0.069	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.016	-0.007	27.194	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.026	0.009	28.244	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.916	-0.953	31.444	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.076	-0.050	35.068	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.027	0.027	31.326	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.003	-0.018	31.377	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.010	-0.042	25.757	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.921	0.960	27.174	0.091	0.091	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.773	-0.877	26.796	-0.080	-0.080	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.058	-0.028	24.225	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.010	-0.021	20.734	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.877	-0.931	21.882	-0.131	-0.131	0.000	0.000	0.000	0.000
65	A	65	MET	0	0.040	0.032	22.545	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.077	-0.035	17.216	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.911	0.940	18.060	0.209	0.209	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.866	-0.933	17.983	-0.170	-0.170	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.047	-0.015	14.941	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.001	-0.010	12.842	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.003	0.011	13.788	-0.063	-0.063	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.951	-0.973	14.818	-0.131	-0.131	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.122	-0.063	13.778	0.040	0.040	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.915	0.956	9.917	0.282	0.282	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.030	0.010	8.951	-0.114	-0.114	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.015	-0.014	9.577	-0.193	-0.193	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.931	-0.971	8.839	-0.764	-0.764	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.925	0.972	4.263	-0.541	-0.212	0.000	-0.046	-0.283	0.000
79	A	79	ILE	0	-0.051	-0.014	6.674	-0.342	-0.342	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.010	0.009	7.695	0.078	0.078	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.001	-0.012	9.871	0.135	0.135	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.007	0.008	11.998	-0.043	-0.043	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.019	0.021	14.579	0.031	0.031	0.000	0.000	0.000	0.000
84	A	84	HIS	0	-0.049	-0.047	15.818	0.010	0.010	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.811	0.899	19.397	0.021	0.021	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.029	-0.014	21.378	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.024	-0.016	24.768	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.008	-0.009	27.464	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.048	0.027	28.593	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.025	-0.008	29.478	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.021	-0.020	31.938	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.028	0.002	30.982	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.045	-0.018	26.298	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.025	0.013	27.574	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.933	0.962	22.571	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.003	-0.028	19.137	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.060	-0.027	21.095	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.058	0.028	17.149	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.024	-0.008	20.460	0.009	0.009	0.000	0.000	0.000	0.000
100	A	100	ASN	0	0.018	0.001	22.516	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.038	0.009	25.417	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.811	-0.891	28.772	-0.041	-0.041	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.081	-0.053	24.498	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.034	-0.008	26.330	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.962	-0.966	28.526	-0.038	-0.038	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.942	0.970	29.558	0.028	0.028	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.023	0.006	25.325	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.903	0.948	29.902	0.048	0.048	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.002	0.009	32.825	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.059	-0.014	31.752	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.020	-0.007	32.529	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.010	-0.003	34.966	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.006	0.005	34.535	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.040	-0.019	32.311	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.023	0.018	33.669	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.034	-0.029	34.863	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.018	-0.006	29.483	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.029	0.002	29.418	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.010	0.001	29.757	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.073	0.051	28.971	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	HIS	0	-0.001	0.016	25.387	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.020	-0.003	25.517	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.950	-0.985	27.057	-0.060	-0.060	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.030	0.012	24.565	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.024	0.007	22.347	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.955	0.968	23.506	0.056	0.056	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.038	0.016	24.660	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.011	0.002	19.875	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.054	-0.018	21.107	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.043	-0.016	23.184	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.007	0.003	20.546	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.026	-0.029	17.128	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.014	0.015	18.897	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.950	-0.975	15.911	-0.357	-0.357	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.053	-0.007	12.799	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.011	0.018	14.096	0.045	0.045	0.000	0.000	0.000	0.000
137	A	137	GLN	0	0.040	0.014	15.672	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.003	0.016	15.867	0.021	0.021	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.018	0.008	18.167	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.015	0.000	17.334	0.010	0.010	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.023	-0.007	20.708	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.884	-0.941	24.245	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.052	0.008	25.687	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.022	0.003	24.588	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.001	-0.004	24.750	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	HIS	0	0.035	0.013	26.422	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.023	-0.011	29.392	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.056	-0.041	29.527	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	MET	0	-0.054	-0.007	32.044	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.004	0.017	34.969	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.061	0.007	38.146	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.028	-0.007	40.755	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.029	0.001	38.408	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.035	-0.017	37.464	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.926	-0.971	39.323	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.014	0.005	40.542	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.014	0.007	45.032	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.026	-0.010	45.440	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.012	-0.002	49.619	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	TYR	0	0.091	0.040	47.420	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.923	-0.973	47.544	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.005	-0.010	46.934	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.009	0.011	43.215	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.046	-0.023	42.727	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.927	0.988	43.077	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	HIS	0	-0.013	-0.020	43.414	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.032	0.005	38.703	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.025	0.025	39.556	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.942	0.970	37.166	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.849	0.926	36.224	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.081	-0.075	32.821	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.027	0.011	32.327	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.008	-0.017	29.270	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.001	0.016	26.309	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.043	0.033	25.760	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.031	0.004	19.383	0.007	0.007	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.017	-0.021	21.063	0.009	0.009	0.000	0.000	0.000	0.000
178	A	178	HIS	0	-0.026	-0.024	22.847	0.011	0.011	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.900	0.978	19.444	-0.052	-0.052	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.064	0.019	15.406	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.007	-0.005	19.974	0.011	0.011	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.042	-0.026	22.599	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.904	-0.961	18.179	0.099	0.099	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.027	-0.016	17.188	0.016	0.016	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.028	0.004	20.848	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.034	-0.021	22.979	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.854	0.937	15.548	-0.173	-0.173	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.049	-0.012	22.082	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.026	-0.007	24.663	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.032	-0.020	27.702	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.028	0.021	26.846	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.025	-0.008	26.611	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.958	0.979	21.948	-0.095	-0.095	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.006	0.006	26.444	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	ASN	0	0.019	0.024	28.130	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.013	-0.007	27.929	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.032	0.026	31.358	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.018	0.017	26.837	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.022	-0.005	30.127	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	HIS	0	0.047	0.065	24.785	0.007	0.007	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.006	-0.023	29.257	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.068	0.013	29.346	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.006	-0.005	29.368	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.004	-0.001	30.669	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	CYS	0	-0.071	-0.038	31.102	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.022	-0.002	30.255	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.011	-0.005	31.756	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	THR	0	0.041	0.011	29.733	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.004	0.022	32.173	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.031	-0.019	27.616	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.059	0.017	30.953	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.878	-0.947	30.251	0.055	0.055	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.062	-0.029	26.738	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.917	0.947	26.521	-0.038	-0.038	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.029	-0.006	29.003	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.023	0.024	30.652	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.766	-0.864	34.073	0.017	0.017	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.010	-0.013	31.968	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.030	0.033	34.557	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.115	-0.012	31.768	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.093	0.038	35.535	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.058	0.051	35.982	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	THR	0	0.043	0.013	35.036	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	PRO	0	0.050	-0.020	31.911	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.020	-0.003	34.305	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.830	-0.906	37.818	0.011	0.011	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.021	-0.001	37.345	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.031	-0.017	34.642	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.015	0.021	38.417	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	MET	0	-0.041	0.014	35.332	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.037	0.024	35.864	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.026	-0.034	37.300	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.879	0.956	31.936	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	234	SER	0	0.027	-0.003	39.533	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	GLY	0	-0.032	0.013	39.996	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	CYS	0	-0.052	-0.035	40.833	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.026	-0.012	43.542	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.809	-0.873	46.930	0.006	0.006	0.000	0.000	0.000	0.000
239	A	239	PRO	0	0.056	0.015	48.725	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.009	-0.031	49.922	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.065	-0.028	48.632	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	PHE	0	-0.030	-0.023	46.101	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.062	0.031	52.195	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	TYR	0	0.022	0.029	55.576	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.036	0.003	51.505	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.007	-0.001	54.581	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.938	-0.967	56.152	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	ASN	0	-0.118	-0.066	58.954	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.087	-0.043	55.506	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.014	0.024	58.033	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	TRP	0	-0.050	-0.019	49.933	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	SER	0	0.048	0.018	50.718	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.078	0.017	47.268	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	THR	0	0.000	0.000	45.215	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.852	-0.920	46.099	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	ILE	0	0.004	0.011	47.657	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	0.000	-0.011	42.365	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.015	-0.018	42.652	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	MET	0	-0.006	0.018	43.185	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.035	0.024	43.503	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	ASN	0	-0.033	-0.034	38.235	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.911	0.953	35.634	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	GLN	0	0.002	0.008	40.922	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	SER	0	0.047	0.015	42.626	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.027	0.000	40.799	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.032	-0.030	38.110	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.002	0.006	41.195	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.028	0.022	42.898	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ILE	0	-0.083	-0.025	44.164	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	CYS	0	-0.061	-0.035	44.132	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.054	0.043	45.929	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	HIS	1	0.861	0.918	41.445	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	273	ASN	0	0.043	0.018	36.126	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.837	-0.903	35.163	0.027	0.027	0.000	0.000	0.000	0.000
275	A	275	MET	0	0.040	0.013	35.294	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.945	0.966	29.141	-0.043	-0.043	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.886	-0.945	36.676	0.020	0.020	0.000	0.000	0.000	0.000
278	A	278	VAL	0	0.003	0.002	39.741	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.001	-0.002	38.770	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	GLN	0	-0.042	-0.020	38.483	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.019	0.007	42.277	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.015	0.009	44.371	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	ALA	0	-0.086	-0.049	43.919	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.919	0.963	45.301	-0.026	-0.026	0.000	0.000	0.000	0.000
285	A	285	GLY	0	-0.008	-0.004	48.610	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.857	-0.917	48.282	0.016	0.016	0.000	0.000	0.000	0.000
287	A	287	SER	0	0.016	-0.015	49.252	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.102	0.050	49.349	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.006	0.005	45.018	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.876	0.938	45.306	-0.023	-0.023	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.024	0.026	46.799	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.027	0.012	43.767	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.012	-0.009	41.358	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.811	-0.870	43.043	0.026	0.026	0.000	0.000	0.000	0.000
295	A	295	ILE	0	-0.008	-0.011	44.620	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	PHE	0	-0.005	-0.016	35.506	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.015	-0.028	40.300	0.002	0.002	0.000	0.000	0.000	0.000
298	A	298	HIS	0	0.050	0.011	41.377	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.825	0.930	40.970	-0.015	-0.015	0.000	0.000	0.000	0.000
300	A	300	VAL	0	0.016	0.005	36.420	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.028	0.013	39.217	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.955	0.969	41.376	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	303	PHE	0	0.008	0.008	38.288	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.019	0.015	36.733	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.016	-0.010	38.980	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	SER	0	-0.094	-0.037	40.793	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	307	TYR	0	0.029	-0.007	35.255	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	308	MET	0	-0.007	0.000	39.009	0.002	0.002	0.000	0.000	0.000	0.000
309	A	309	ILE	0	-0.021	-0.007	40.837	0.001	0.001	0.000	0.000	0.000	0.000
310	A	310	TYR	0	-0.101	-0.080	37.568	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	PHE	0	-0.042	-0.017	33.716	0.002	0.002	0.000	0.000	0.000	0.000
312	A	312	ASN	0	0.001	0.017	38.911	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.966	0.964	36.046	-0.054	-0.054	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.033	0.001	34.642	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.869	-0.926	31.338	0.062	0.062	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.003	-0.026	30.631	0.002	0.002	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.013	0.017	32.611	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	318	VAL	0	-0.010	-0.017	26.656	0.003	0.003	0.000	0.000	0.000	0.000
319	A	319	PHE	0	-0.009	-0.003	30.016	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	320	THR	0	0.056	0.002	24.466	0.004	0.004	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.037	0.036	25.520	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.013	0.000	26.771	0.003	0.003	0.000	0.000	0.000	0.000
323	A	323	ILE	0	-0.028	-0.026	27.906	0.003	0.003	0.000	0.000	0.000	0.000
324	A	324	GLY	0	0.014	0.009	30.004	0.002	0.002	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.820	-0.919	23.946	0.070	0.070	0.000	0.000	0.000	0.000
326	A	326	ASN	0	-0.067	-0.044	26.636	0.008	0.008	0.000	0.000	0.000	0.000
327	A	327	ALA	0	-0.007	0.010	30.195	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.066	0.041	33.848	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	329	ASN	0	-0.017	-0.030	35.512	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	ILE	0	0.014	0.006	36.065	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	331	ARG	1	0.828	0.917	30.598	-0.062	-0.062	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.951	0.977	36.568	-0.039	-0.039	0.000	0.000	0.000	0.000
333	A	333	ASN	0	-0.074	-0.023	39.723	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	334	ILE	0	0.059	0.011	36.762	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	ILE	0	-0.003	0.001	36.916	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	SER	0	-0.050	-0.014	40.569	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.777	0.861	43.525	-0.028	-0.028	0.000	0.000	0.000	0.000
338	A	338	LEU	0	-0.031	-0.003	39.609	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	ALA	0	0.047	0.031	43.668	0.001	0.001	0.000	0.000	0.000	0.000
340	A	340	ASN	0	-0.041	-0.032	45.961	0.001	0.001	0.000	0.000	0.000	0.000
341	A	341	LEU	0	-0.030	-0.009	42.824	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	GLY	0	0.026	0.028	43.492	0.001	0.001	0.000	0.000	0.000	0.000
343	A	343	PHE	0	-0.008	0.004	37.227	0.003	0.003	0.000	0.000	0.000	0.000
344	A	344	MET	0	0.032	-0.004	40.713	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	345	ILE	0	-0.022	0.012	36.718	0.002	0.002	0.000	0.000	0.000	0.000
346	A	346	ASP	-1	-0.859	-0.938	37.447	0.056	0.056	0.000	0.000	0.000	0.000
347	A	347	HIS	0	-0.005	-0.032	37.741	0.001	0.001	0.000	0.000	0.000	0.000
348	A	348	GLN	0	0.066	0.047	36.312	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	349	LYS	1	0.999	1.023	33.843	-0.065	-0.065	0.000	0.000	0.000	0.000
350	A	350	ASN	0	0.003	-0.011	33.248	0.004	0.004	0.000	0.000	0.000	0.000
351	A	351	SER	0	-0.134	-0.081	33.869	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	ASN	0	0.025	0.011	30.845	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	SER	0	-0.036	-0.018	28.836	0.003	0.003	0.000	0.000	0.000	0.000
354	A	354	GLU	-1	-0.911	-0.943	28.187	0.090	0.090	0.000	0.000	0.000	0.000
355	A	355	THR	0	0.009	0.001	25.251	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	356	PHE	0	0.020	0.007	27.658	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	357	ILE	0	-0.007	-0.009	31.189	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	358	ASN	0	0.014	0.022	34.064	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	359	SER	0	-0.040	-0.031	36.899	0.002	0.002	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.971	0.968	39.501	-0.048	-0.048	0.000	0.000	0.000	0.000
361	A	361	ASN	0	-0.030	-0.015	41.408	0.001	0.001	0.000	0.000	0.000	0.000
362	A	362	SER	0	-0.020	-0.031	38.827	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	363	HIS	0	0.025	0.039	37.509	0.002	0.002	0.000	0.000	0.000	0.000
364	A	364	ASN	0	-0.007	0.011	32.872	0.000	0.000	0.000	0.000	0.000	0.000
365	A	365	ILE	0	-0.022	-0.018	33.598	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	366	MET	0	-0.004	0.001	26.691	0.002	0.002	0.000	0.000	0.000	0.000
367	A	367	VAL	0	-0.034	0.005	26.709	-0.007	-0.007	0.000	0.000	0.000	0.000
368	A	368	ILE	0	-0.002	0.004	22.260	0.008	0.008	0.000	0.000	0.000	0.000
369	A	369	ALA	0	0.012	0.025	20.708	-0.008	-0.008	0.000	0.000	0.000	0.000
370	A	370	THR	0	-0.016	-0.037	20.718	0.005	0.005	0.000	0.000	0.000	0.000
371	A	371	ASN	0	0.036	0.008	14.333	-0.016	-0.016	0.000	0.000	0.000	0.000
372	A	372	GLU	-1	-0.877	-0.942	16.750	0.017	0.017	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.844	-0.921	15.077	0.003	0.003	0.000	0.000	0.000	0.000
374	A	374	LEU	0	0.029	0.019	10.387	-0.026	-0.026	0.000	0.000	0.000	0.000
375	A	375	MET	0	-0.023	0.013	12.728	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	ILE	0	0.002	-0.004	14.985	0.001	0.001	0.000	0.000	0.000	0.000
377	A	377	ALA	0	0.012	0.008	9.756	-0.013	-0.013	0.000	0.000	0.000	0.000
378	A	378	GLN	0	-0.004	-0.014	10.923	-0.010	-0.010	0.000	0.000	0.000	0.000
379	A	379	GLU	-1	-0.844	-0.899	11.971	0.058	0.058	0.000	0.000	0.000	0.000
380	A	380	THR	0	-0.023	-0.026	12.381	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	381	GLN	0	0.046	0.018	7.758	-0.094	-0.094	0.000	0.000	0.000	0.000
382	A	382	ASN	0	-0.062	-0.030	10.807	0.055	0.055	0.000	0.000	0.000	0.000
383	A	383	LEU	0	-0.068	-0.026	13.730	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	ILE	0	-0.037	0.001	9.628	-0.019	-0.019	0.000	0.000	0.000	0.000

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