FMO DATABASE

FMODB ID: N9MGQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6237854.202262
FMO2-HF: Nuclear repulsion	6088526.262986
FMO2-HF: Total energy	-149327.939276
FMO2-MP2: Total energy	-149758.888415

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.
-5.917	-2.918	5.649	-3.705	-4.942	0.004

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 : 0.000 / q_NPA : -0.027

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	-0.861	-0.954	3.290	-3.223	-1.044	0.012	-1.088	-1.103	-0.002
4	A	4	ILE	0	-0.017	0.001	5.981	0.228	0.228	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.008	0.015	9.263	0.004	0.004	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.019	-0.015	12.266	0.045	0.045	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.021	-0.003	14.759	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.014	-0.021	18.464	0.019	0.019	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.012	0.017	21.817	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.063	0.035	24.381	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.039	0.010	27.824	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.010	0.006	30.849	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.007	-0.009	26.795	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.040	0.032	21.234	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.865	0.934	19.536	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.001	-0.003	16.533	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.006	-0.011	13.753	0.023	0.023	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.005	0.036	9.029	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.015	0.000	8.352	0.063	0.063	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.065	0.046	1.878	-1.210	-1.663	4.635	-1.936	-2.246	0.004
21	A	21	PRO	0	-0.003	-0.013	4.659	0.156	0.248	-0.001	-0.003	-0.087	0.000
22	A	22	HIS	0	-0.018	-0.007	2.313	-0.827	-0.035	1.004	-0.628	-1.168	0.002
23	A	23	THR	0	-0.032	-0.024	3.879	-0.424	-0.241	0.000	-0.034	-0.150	0.000
24	A	24	SER	0	-0.031	-0.020	6.397	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.011	0.013	7.283	0.092	0.092	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.004	-0.006	8.228	-0.143	-0.143	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.020	0.000	6.362	0.072	0.072	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.001	-0.002	10.681	0.023	0.023	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.056	-0.017	13.753	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.046	0.002	16.460	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.085	-0.033	19.744	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.033	0.036	22.915	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.812	-0.910	25.396	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.049	-0.031	28.883	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.052	0.027	26.890	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.003	0.011	31.399	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.085	-0.043	34.422	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	LYS	1	1.046	1.006	35.518	0.028	0.028	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.004	0.005	35.272	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	CYS	0	-0.077	0.008	30.586	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.849	0.915	29.047	0.028	0.028	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.018	0.007	22.728	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.071	-0.029	22.989	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.042	0.012	18.312	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.905	0.942	18.835	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.065	0.030	14.755	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.895	-0.935	15.599	0.131	0.131	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.001	0.005	17.379	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.885	0.943	20.197	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.040	0.019	20.696	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.065	-0.040	23.733	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.957	0.992	21.959	0.136	0.136	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.017	-0.006	27.189	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.018	0.002	28.133	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.911	-0.950	31.444	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.088	-0.059	35.068	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.039	0.035	31.323	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.039	-0.069	31.450	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.001	-0.044	25.495	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.848	0.908	27.064	0.109	0.109	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.766	-0.846	26.806	-0.098	-0.098	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.048	-0.021	24.205	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.006	-0.012	20.630	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.803	-0.877	21.892	-0.154	-0.154	0.000	0.000	0.000	0.000
65	A	65	MET	0	0.037	0.030	22.557	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.064	-0.031	17.204	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.904	0.935	18.065	0.237	0.237	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.875	-0.937	17.997	-0.231	-0.231	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.050	-0.012	14.774	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.010	-0.002	12.800	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.000	0.010	13.769	-0.089	-0.089	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.918	-0.956	14.910	-0.221	-0.221	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.133	-0.079	13.940	0.033	0.033	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.931	0.968	10.314	0.463	0.463	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.034	0.009	9.142	-0.156	-0.156	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.003	-0.011	9.596	-0.187	-0.187	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.934	-0.971	8.976	-0.890	-0.890	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.861	0.938	4.539	0.619	0.825	-0.001	-0.016	-0.188	0.000
79	A	79	ILE	0	-0.075	-0.031	6.680	-0.192	-0.192	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.011	0.004	7.689	0.081	0.081	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.003	-0.005	10.002	0.122	0.122	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.001	0.003	12.021	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.018	0.022	14.546	0.037	0.037	0.000	0.000	0.000	0.000
84	A	84	HIS	0	-0.036	-0.038	15.818	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.748	0.838	19.371	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.027	-0.011	21.325	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.024	-0.017	24.739	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.002	-0.014	27.413	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.040	0.028	28.628	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.029	-0.003	29.507	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.033	-0.024	31.982	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.031	-0.003	31.103	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.038	-0.013	26.402	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.034	0.014	27.659	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.930	0.963	22.678	-0.055	-0.055	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.002	-0.029	19.236	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.058	-0.029	21.185	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.049	0.028	17.252	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.024	-0.010	20.584	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	ASN	0	0.028	0.009	22.633	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.051	0.018	25.559	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.849	-0.914	28.825	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.061	-0.047	24.614	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.045	0.005	25.999	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.982	-0.988	28.614	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.958	0.981	29.933	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.037	0.015	25.370	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.913	0.955	29.953	0.030	0.030	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.008	0.009	32.868	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.066	-0.023	31.769	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.010	-0.004	32.649	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.006	-0.003	34.964	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.000	0.010	34.409	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.040	-0.022	32.267	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.027	0.019	33.624	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.037	-0.025	34.785	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.029	-0.014	29.448	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.027	0.002	29.386	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.025	0.013	29.738	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.051	0.038	28.918	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	HIS	0	-0.009	0.000	25.573	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.003	0.007	25.499	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.964	-0.991	27.062	-0.054	-0.054	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.031	0.018	24.511	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.014	0.005	22.284	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.943	0.972	23.531	0.045	0.045	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.023	0.006	24.727	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.022	-0.005	19.831	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.037	-0.012	21.136	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.029	-0.011	23.237	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.006	0.002	20.639	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.036	-0.025	16.814	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.018	0.016	18.901	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.951	-0.972	16.452	-0.353	-0.353	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.040	-0.006	13.027	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.003	0.012	14.325	0.037	0.037	0.000	0.000	0.000	0.000
137	A	137	GLN	0	0.041	0.007	15.777	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.002	0.014	15.936	0.020	0.020	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.016	0.010	18.252	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.020	-0.001	17.335	0.014	0.014	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.032	0.000	20.726	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.831	-0.899	24.271	0.036	0.036	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.033	0.009	25.649	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.017	0.001	24.613	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.005	-0.002	24.715	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	HIS	0	0.026	0.008	26.441	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.034	-0.013	29.427	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.033	-0.027	29.512	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	MET	0	-0.072	-0.014	32.105	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.018	0.022	35.001	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.064	-0.016	38.201	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.063	-0.022	40.808	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.031	-0.005	38.527	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.031	-0.011	37.513	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.796	-0.876	39.336	0.019	0.019	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.017	0.010	40.665	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.008	0.004	45.030	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.024	-0.008	45.474	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.017	-0.001	49.624	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	TYR	0	0.086	0.039	46.625	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.774	-0.899	47.595	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.002	-0.002	46.919	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.004	0.004	43.361	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.066	-0.027	42.770	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.802	0.916	43.142	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	HIS	0	-0.044	-0.034	43.472	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.032	0.006	38.722	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.030	0.029	39.575	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.870	0.918	37.604	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.833	0.923	36.246	-0.034	-0.034	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.065	-0.060	32.838	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.029	0.010	32.312	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.006	-0.023	29.216	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	HIS	0	0.013	0.027	26.198	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.036	0.030	25.681	0.007	0.007	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.020	0.001	19.467	0.010	0.010	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.022	-0.005	20.996	0.015	0.015	0.000	0.000	0.000	0.000
178	A	178	HIS	0	-0.018	-0.019	22.748	0.014	0.014	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.869	0.957	18.803	-0.138	-0.138	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.047	0.013	15.267	0.015	0.015	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.001	-0.010	19.912	0.013	0.013	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.033	-0.027	22.506	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.875	-0.944	18.106	0.194	0.194	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.016	-0.005	17.086	0.025	0.025	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.024	0.003	20.776	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.044	-0.027	22.976	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.846	0.932	16.018	-0.243	-0.243	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.039	-0.005	22.053	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.041	-0.013	24.596	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.030	-0.028	27.704	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.038	0.031	26.854	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.027	-0.007	26.668	0.008	0.008	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.964	0.980	21.931	-0.156	-0.156	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.008	0.006	26.363	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.012	0.000	28.124	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.010	-0.006	27.844	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.032	0.029	31.307	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.006	0.012	26.702	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.026	-0.003	30.030	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	HIS	0	0.040	0.047	24.675	0.009	0.009	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.006	-0.016	29.112	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.058	0.010	29.152	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.005	-0.005	29.500	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.009	-0.008	30.485	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	CYS	0	-0.084	-0.039	30.937	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.046	0.005	30.255	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.007	-0.008	31.636	0.004	0.004	0.000	0.000	0.000	0.000
208	A	208	THR	0	0.048	0.017	29.625	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.009	0.022	32.109	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.022	-0.013	27.541	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.072	0.022	30.939	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.827	-0.911	30.132	0.093	0.093	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.047	-0.027	26.777	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.835	0.906	26.552	-0.083	-0.083	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.029	-0.010	29.015	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.018	0.020	30.660	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.749	-0.872	34.066	0.034	0.034	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.020	-0.019	31.902	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.037	0.029	34.473	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.122	-0.017	31.841	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.099	0.047	35.470	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.044	0.044	35.943	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	THR	0	0.042	0.014	34.970	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	PRO	0	0.054	-0.016	31.782	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.019	0.001	34.211	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.829	-0.905	37.710	0.022	0.022	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.046	0.001	37.242	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.026	-0.010	34.570	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.010	0.019	38.284	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	MET	0	-0.028	0.009	35.191	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.042	0.028	35.676	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.031	-0.030	37.101	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.874	0.953	32.061	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	234	SER	0	0.034	0.003	39.376	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	GLY	0	-0.028	0.015	39.876	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	CYS	0	-0.072	-0.040	40.706	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.021	-0.009	43.433	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.799	-0.866	46.819	0.013	0.013	0.000	0.000	0.000	0.000
239	A	239	PRO	0	0.047	0.009	48.587	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.015	-0.036	49.839	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.057	-0.027	48.442	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	PHE	0	-0.029	-0.021	46.037	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.063	0.032	52.095	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	TYR	0	0.010	0.026	55.444	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.029	-0.002	51.373	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.018	0.001	54.551	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.920	-0.970	56.042	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	ASN	0	-0.116	-0.063	58.809	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.072	-0.035	55.374	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.010	0.023	57.908	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	TRP	0	-0.070	-0.032	49.983	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	SER	0	0.034	-0.023	50.746	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.069	0.014	47.302	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	THR	0	0.006	0.008	45.069	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.807	-0.862	45.979	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	ILE	0	0.000	0.010	47.519	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	0.005	-0.017	42.266	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.016	-0.012	42.498	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	MET	0	0.019	0.029	43.033	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.026	0.022	43.378	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	ASN	0	-0.053	-0.052	38.455	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.932	0.963	35.728	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	GLN	0	-0.039	-0.014	40.751	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	SER	0	0.056	0.027	42.453	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.027	0.000	40.620	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.031	-0.028	37.916	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.001	0.008	40.877	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.029	0.022	42.686	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	ILE	0	-0.082	-0.029	43.987	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	CYS	0	-0.075	-0.044	43.990	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.057	0.044	45.685	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	HIS	1	0.816	0.879	41.159	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	273	ASN	0	0.040	0.016	35.903	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.836	-0.911	34.656	0.029	0.029	0.000	0.000	0.000	0.000
275	A	275	MET	0	0.046	0.021	35.055	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.935	0.970	28.806	-0.040	-0.040	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.831	-0.899	36.414	0.017	0.017	0.000	0.000	0.000	0.000
278	A	278	VAL	0	0.000	0.000	39.491	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.011	-0.018	38.451	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	GLN	0	-0.035	-0.016	38.007	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.016	0.007	42.003	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.021	0.013	44.101	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	ALA	0	-0.064	-0.026	43.633	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.926	0.967	44.864	-0.023	-0.023	0.000	0.000	0.000	0.000
285	A	285	GLY	0	-0.010	-0.007	48.334	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.844	-0.904	48.001	0.017	0.017	0.000	0.000	0.000	0.000
287	A	287	SER	0	0.022	-0.015	49.007	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.093	0.047	49.244	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.008	-0.001	44.802	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.843	0.915	45.078	-0.024	-0.024	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.012	0.019	46.583	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.030	0.016	43.589	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.011	-0.008	41.109	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.813	-0.861	42.847	0.033	0.033	0.000	0.000	0.000	0.000
295	A	295	ILE	0	-0.007	-0.012	44.491	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	PHE	0	-0.001	-0.015	35.264	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.016	-0.034	40.124	0.002	0.002	0.000	0.000	0.000	0.000
298	A	298	HIS	0	0.045	0.009	41.200	0.003	0.003	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.817	0.916	41.096	-0.024	-0.024	0.000	0.000	0.000	0.000
300	A	300	VAL	0	0.019	0.002	36.233	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.021	0.013	39.077	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.959	0.970	41.241	-0.027	-0.027	0.000	0.000	0.000	0.000
303	A	303	PHE	0	0.018	0.014	38.169	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.014	0.021	36.543	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.015	-0.008	38.881	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	SER	0	-0.096	-0.047	40.792	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	TYR	0	0.012	-0.020	34.953	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	308	MET	0	-0.005	0.001	38.967	0.003	0.003	0.000	0.000	0.000	0.000
309	A	309	ILE	0	-0.029	-0.007	40.791	0.001	0.001	0.000	0.000	0.000	0.000
310	A	310	TYR	0	-0.085	-0.057	37.582	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	PHE	0	-0.041	-0.015	33.700	0.003	0.003	0.000	0.000	0.000	0.000
312	A	312	ASN	0	0.001	0.018	38.900	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.887	0.914	34.236	-0.083	-0.083	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.024	0.007	34.577	0.003	0.003	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.822	-0.895	31.444	0.090	0.090	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.021	-0.005	30.520	0.002	0.002	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.011	0.016	32.531	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	318	VAL	0	-0.013	-0.021	26.533	0.003	0.003	0.000	0.000	0.000	0.000
319	A	319	PHE	0	-0.001	0.002	29.881	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	320	THR	0	0.045	-0.003	24.380	0.005	0.005	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.054	0.041	25.333	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.008	-0.004	26.579	0.002	0.002	0.000	0.000	0.000	0.000
323	A	323	ILE	0	-0.035	-0.029	27.679	0.001	0.001	0.000	0.000	0.000	0.000
324	A	324	GLY	0	0.023	0.017	29.814	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.812	-0.911	23.890	0.088	0.088	0.000	0.000	0.000	0.000
326	A	326	ASN	0	-0.067	-0.045	26.304	0.006	0.006	0.000	0.000	0.000	0.000
327	A	327	ALA	0	-0.002	0.012	29.948	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.065	0.041	33.609	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	ASN	0	-0.004	-0.017	35.277	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	ILE	0	0.011	0.000	35.895	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	331	ARG	1	0.828	0.916	30.222	-0.073	-0.073	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.912	0.950	36.370	-0.044	-0.044	0.000	0.000	0.000	0.000
333	A	333	ASN	0	-0.062	-0.016	39.520	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	334	ILE	0	0.053	0.010	36.603	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	ILE	0	-0.004	-0.001	36.661	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	SER	0	-0.028	-0.006	40.403	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.751	0.847	43.348	-0.035	-0.035	0.000	0.000	0.000	0.000
338	A	338	LEU	0	-0.030	-0.004	39.446	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	ALA	0	0.043	0.029	43.530	0.001	0.001	0.000	0.000	0.000	0.000
340	A	340	ASN	0	-0.042	-0.031	45.819	0.001	0.001	0.000	0.000	0.000	0.000
341	A	341	LEU	0	-0.018	-0.006	43.058	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	GLY	0	0.025	0.027	43.393	0.002	0.002	0.000	0.000	0.000	0.000
343	A	343	PHE	0	-0.012	-0.001	37.090	0.004	0.004	0.000	0.000	0.000	0.000
344	A	344	MET	0	0.040	0.002	40.559	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	345	ILE	0	-0.025	0.014	36.560	0.003	0.003	0.000	0.000	0.000	0.000
346	A	346	ASP	-1	-0.816	-0.903	37.230	0.066	0.066	0.000	0.000	0.000	0.000
347	A	347	HIS	0	0.035	-0.006	37.537	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	GLN	0	0.045	0.038	35.520	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	349	LYS	1	0.947	0.983	33.590	-0.077	-0.077	0.000	0.000	0.000	0.000
350	A	350	ASN	0	-0.008	-0.019	33.029	0.005	0.005	0.000	0.000	0.000	0.000
351	A	351	SER	0	-0.133	-0.072	33.637	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	ASN	0	-0.008	-0.002	30.690	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	353	SER	0	-0.035	-0.020	28.504	0.003	0.003	0.000	0.000	0.000	0.000
354	A	354	GLU	-1	-0.847	-0.915	27.966	0.100	0.100	0.000	0.000	0.000	0.000
355	A	355	THR	0	0.003	0.001	25.089	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	356	PHE	0	0.032	0.009	27.485	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	357	ILE	0	-0.001	-0.010	31.031	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	358	ASN	0	0.010	0.021	33.886	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	359	SER	0	-0.052	-0.041	36.742	0.002	0.002	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.953	0.963	39.362	-0.056	-0.056	0.000	0.000	0.000	0.000
361	A	361	ASN	0	-0.015	-0.012	41.271	0.003	0.003	0.000	0.000	0.000	0.000
362	A	362	SER	0	-0.002	-0.017	38.714	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	363	HIS	0	0.024	0.037	37.410	0.003	0.003	0.000	0.000	0.000	0.000
364	A	364	ASN	0	-0.026	-0.009	32.838	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	365	ILE	0	-0.023	-0.015	33.480	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	366	MET	0	-0.002	0.005	26.507	0.002	0.002	0.000	0.000	0.000	0.000
367	A	367	VAL	0	-0.045	0.001	26.740	-0.007	-0.007	0.000	0.000	0.000	0.000
368	A	368	ILE	0	0.000	0.003	22.066	0.009	0.009	0.000	0.000	0.000	0.000
369	A	369	ALA	0	0.005	0.022	20.535	-0.009	-0.009	0.000	0.000	0.000	0.000
370	A	370	THR	0	0.001	-0.035	20.546	0.014	0.014	0.000	0.000	0.000	0.000
371	A	371	ASN	0	0.003	-0.010	14.154	-0.020	-0.020	0.000	0.000	0.000	0.000
372	A	372	GLU	-1	-0.825	-0.905	16.614	0.052	0.052	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.821	-0.904	14.776	0.027	0.027	0.000	0.000	0.000	0.000
374	A	374	LEU	0	0.036	0.023	10.234	-0.016	-0.016	0.000	0.000	0.000	0.000
375	A	375	MET	0	-0.021	0.013	12.657	0.022	0.022	0.000	0.000	0.000	0.000
376	A	376	ILE	0	0.004	-0.002	15.027	0.011	0.011	0.000	0.000	0.000	0.000
377	A	377	ALA	0	0.012	0.013	9.725	-0.005	-0.005	0.000	0.000	0.000	0.000
378	A	378	GLN	0	0.000	-0.014	10.706	0.009	0.009	0.000	0.000	0.000	0.000
379	A	379	GLU	-1	-0.847	-0.893	12.005	0.154	0.154	0.000	0.000	0.000	0.000
380	A	380	THR	0	-0.021	-0.028	12.406	-0.013	-0.013	0.000	0.000	0.000	0.000
381	A	381	GLN	0	0.025	0.002	7.414	0.121	0.121	0.000	0.000	0.000	0.000
382	A	382	ASN	0	-0.065	-0.030	10.960	0.049	0.049	0.000	0.000	0.000	0.000
383	A	383	LEU	0	-0.064	-0.025	13.911	-0.017	-0.017	0.000	0.000	0.000	0.000
384	A	384	ILE	0	-0.031	0.008	9.905	-0.033	-0.033	0.000	0.000	0.000	0.000

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