FMO DATABASE

FMODB ID: G6MN1

Calculation Name: 4H0O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H0O

Chain ID: A

ChEMBL ID:

UniProt ID: C4M1C3

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	383
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6254615.862419
FMO2-HF: Nuclear repulsion	6104606.122519
FMO2-HF: Total energy	-150009.739901
FMO2-MP2: Total energy	-150440.540506

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-5.943	-0.831	1.942	-2.97	-4.083	0.011

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.017

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	4	VAL	0	-0.007	-0.003	3.815	-0.181	2.451	-0.023	-1.421	-1.188	0.006
4	A	5	LEU	0	-0.005	0.005	6.622	-0.310	-0.310	0.000	0.000	0.000	0.000
5	A	6	ILE	0	0.003	0.009	9.796	0.168	0.168	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.000	-0.011	12.962	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.026	-0.009	16.283	0.038	0.038	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.004	-0.009	19.571	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.056	0.034	22.563	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.052	-0.034	25.903	0.010	0.010	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.045	0.020	29.378	0.006	0.006	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.054	-0.027	25.442	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.005	0.011	19.621	0.011	0.011	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.010	-0.006	19.991	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	16	TYR	0	0.038	-0.003	13.882	0.049	0.049	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.940	0.952	13.512	0.355	0.355	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.003	0.004	7.848	0.074	0.074	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.006	0.003	7.745	0.045	0.045	0.000	0.000	0.000	0.000
19	A	20	CYS	0	0.020	0.000	4.062	-1.874	-1.621	0.022	-0.127	-0.148	-0.001
20	A	21	SER	0	0.018	0.006	4.218	0.933	1.105	-0.001	-0.012	-0.159	0.000
21	A	22	ASP	-1	-0.867	-0.924	5.900	-0.644	-0.644	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.024	-0.003	8.097	0.573	0.573	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.010	-0.009	8.919	-0.283	-0.283	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.002	0.019	7.598	0.095	0.095	0.000	0.000	0.000	0.000
25	A	26	CYS	0	0.016	0.049	10.879	0.218	0.218	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.031	-0.014	13.278	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.082	0.036	16.007	0.026	0.026	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.911	0.960	19.382	0.147	0.147	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.003	0.018	21.956	0.005	0.005	0.000	0.000	0.000	0.000
30	A	31	ASN	0	-0.008	-0.004	24.518	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.970	0.962	34.524	0.049	0.049	0.000	0.000	0.000	0.000
32	A	41	PRO	0	-0.048	-0.005	30.450	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	42	PHE	0	0.011	0.009	27.226	0.002	0.002	0.000	0.000	0.000	0.000
34	A	43	ILE	0	-0.004	0.002	21.893	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.910	-0.956	23.325	-0.179	-0.179	0.000	0.000	0.000	0.000
36	A	45	HIS	1	0.838	0.901	18.031	0.198	0.198	0.000	0.000	0.000	0.000
37	A	46	HIS	0	0.041	0.026	18.249	0.011	0.011	0.000	0.000	0.000	0.000
38	A	47	LEU	0	0.058	0.004	13.468	-0.071	-0.071	0.000	0.000	0.000	0.000
39	A	48	ASN	0	0.009	0.003	15.199	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	49	GLY	0	0.031	0.028	17.130	0.028	0.028	0.000	0.000	0.000	0.000
41	A	50	GLN	0	-0.049	-0.010	19.833	0.025	0.025	0.000	0.000	0.000	0.000
42	A	51	ILE	0	0.010	-0.009	20.978	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	52	ILE	0	-0.029	-0.004	20.536	0.021	0.021	0.000	0.000	0.000	0.000
44	A	53	LYS	1	0.952	0.973	23.602	0.131	0.131	0.000	0.000	0.000	0.000
45	A	54	ILE	0	-0.002	-0.005	22.906	0.006	0.006	0.000	0.000	0.000	0.000
46	A	55	GLU	-1	-0.900	-0.943	27.223	-0.064	-0.064	0.000	0.000	0.000	0.000
47	A	56	THR	0	-0.001	0.000	26.651	0.000	0.000	0.000	0.000	0.000	0.000
48	A	57	PRO	0	-0.018	-0.007	29.842	0.001	0.001	0.000	0.000	0.000	0.000
49	A	58	ILE	0	0.024	-0.014	30.590	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	59	LEU	0	-0.016	0.013	25.360	0.005	0.005	0.000	0.000	0.000	0.000
51	A	60	ASN	0	0.043	0.016	26.973	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	61	HIS	0	0.048	-0.002	23.662	0.005	0.005	0.000	0.000	0.000	0.000
53	A	62	PRO	0	0.024	0.014	22.173	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	63	GLN	0	0.042	0.019	22.350	0.000	0.000	0.000	0.000	0.000	0.000
55	A	64	ALA	0	0.012	0.007	22.908	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	65	ALA	0	0.019	0.004	18.376	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	66	LYS	1	0.938	0.984	18.103	-0.048	-0.048	0.000	0.000	0.000	0.000
58	A	67	LEU	0	0.003	-0.009	19.132	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	68	ILE	0	-0.029	-0.003	15.586	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	69	ILE	0	0.008	0.002	13.493	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	70	GLN	0	-0.071	-0.041	15.293	0.007	0.007	0.000	0.000	0.000	0.000
62	A	71	PHE	0	0.039	0.009	16.395	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	72	LEU	0	-0.021	-0.003	11.524	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	73	LYS	1	0.895	0.946	13.294	-0.133	-0.133	0.000	0.000	0.000	0.000
65	A	74	GLU	-1	-0.891	-0.926	14.567	-0.068	-0.068	0.000	0.000	0.000	0.000
66	A	75	ASN	0	-0.083	-0.049	14.640	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	76	HIS	0	-0.011	0.000	12.236	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	77	ILE	0	-0.023	-0.005	8.689	-0.082	-0.082	0.000	0.000	0.000	0.000
69	A	78	SER	0	-0.001	-0.003	6.032	0.137	0.137	0.000	0.000	0.000	0.000
70	A	79	ILE	0	-0.017	-0.012	5.684	-0.469	-0.469	0.000	0.000	0.000	0.000
71	A	80	ALA	0	0.009	0.011	2.367	-0.354	-0.142	1.277	-0.601	-0.887	-0.002
72	A	81	PHE	0	0.005	-0.001	2.623	-2.645	-1.294	0.664	-0.652	-1.363	0.009
73	A	82	VAL	0	-0.008	0.005	6.568	-0.544	-0.544	0.000	0.000	0.000	0.000
74	A	83	GLY	0	0.008	0.008	10.115	0.096	0.096	0.000	0.000	0.000	0.000
75	A	84	HIS	0	-0.005	-0.011	12.540	-0.125	-0.125	0.000	0.000	0.000	0.000
76	A	85	ARG	1	0.928	0.972	16.327	0.069	0.069	0.000	0.000	0.000	0.000
77	A	86	PHE	0	0.002	0.015	19.385	0.000	0.000	0.000	0.000	0.000	0.000
78	A	87	VAL	0	-0.006	0.000	22.384	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	88	HIS	0	0.041	0.007	25.469	0.003	0.003	0.000	0.000	0.000	0.000
80	A	89	GLY	0	0.062	0.030	25.597	0.007	0.007	0.000	0.000	0.000	0.000
81	A	90	GLY	0	0.053	0.010	26.416	0.009	0.009	0.000	0.000	0.000	0.000
82	A	91	SER	0	-0.042	-0.024	29.242	0.003	0.003	0.000	0.000	0.000	0.000
83	A	92	TYR	0	0.042	0.032	24.306	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	93	PHE	0	-0.016	-0.015	21.932	0.007	0.007	0.000	0.000	0.000	0.000
85	A	94	LYS	1	0.915	0.965	25.392	-0.099	-0.099	0.000	0.000	0.000	0.000
86	A	95	LYS	1	0.952	0.975	19.984	-0.159	-0.159	0.000	0.000	0.000	0.000
87	A	96	SER	0	0.023	0.015	17.316	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	97	ALA	0	0.014	0.009	17.207	0.009	0.009	0.000	0.000	0.000	0.000
89	A	98	VAL	0	0.022	0.007	12.537	0.007	0.007	0.000	0.000	0.000	0.000
90	A	99	ILE	0	-0.032	-0.035	14.615	-0.054	-0.054	0.000	0.000	0.000	0.000
91	A	100	ASP	-1	-0.778	-0.889	16.307	0.319	0.319	0.000	0.000	0.000	0.000
92	A	101	GLU	-1	-0.903	-0.966	18.931	0.259	0.259	0.000	0.000	0.000	0.000
93	A	102	VAL	0	-0.038	-0.011	22.386	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	103	VAL	0	-0.029	-0.010	19.298	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	104	LEU	0	0.008	-0.007	19.896	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	105	LYS	1	0.937	0.972	22.892	-0.151	-0.151	0.000	0.000	0.000	0.000
97	A	106	GLU	-1	-0.909	-0.962	25.315	0.097	0.097	0.000	0.000	0.000	0.000
98	A	107	LEU	0	-0.034	-0.019	20.629	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	108	LYS	1	0.936	0.972	25.348	-0.116	-0.116	0.000	0.000	0.000	0.000
100	A	109	GLU	-1	-0.893	-0.944	27.848	0.062	0.062	0.000	0.000	0.000	0.000
101	A	110	CYS	0	-0.090	-0.038	27.493	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	111	LEU	0	-0.033	-0.009	27.222	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	112	PRO	0	0.001	-0.009	30.360	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	113	LEU	0	-0.013	0.014	30.419	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	114	ALA	0	-0.021	-0.021	29.720	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	115	PRO	0	0.043	0.026	30.652	0.000	0.000	0.000	0.000	0.000	0.000
107	A	116	ILE	0	-0.026	-0.018	31.423	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	117	HIS	0	-0.025	-0.014	27.276	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	118	ASN	0	-0.009	-0.015	26.168	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	119	PRO	0	0.024	0.028	25.865	0.009	0.009	0.000	0.000	0.000	0.000
111	A	120	SER	0	0.026	0.009	26.022	0.009	0.009	0.000	0.000	0.000	0.000
112	A	121	SER	0	-0.037	-0.032	22.007	0.005	0.005	0.000	0.000	0.000	0.000
113	A	122	PHE	0	0.029	0.003	21.481	0.013	0.013	0.000	0.000	0.000	0.000
114	A	123	GLY	0	0.018	0.017	22.518	0.014	0.014	0.000	0.000	0.000	0.000
115	A	124	VAL	0	-0.038	-0.033	18.033	0.007	0.007	0.000	0.000	0.000	0.000
116	A	125	ILE	0	0.021	0.014	17.636	0.015	0.015	0.000	0.000	0.000	0.000
117	A	126	GLU	-1	-0.911	-0.959	18.079	0.138	0.138	0.000	0.000	0.000	0.000
118	A	127	ILE	0	-0.077	-0.033	19.043	0.014	0.014	0.000	0.000	0.000	0.000
119	A	128	SER	0	0.028	-0.009	14.054	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	129	MET	0	-0.029	0.000	14.847	0.055	0.055	0.000	0.000	0.000	0.000
121	A	130	LYS	1	0.918	0.969	16.320	-0.108	-0.108	0.000	0.000	0.000	0.000
122	A	131	GLU	-1	-0.936	-0.978	16.568	0.100	0.100	0.000	0.000	0.000	0.000
123	A	132	LEU	0	-0.041	-0.022	10.658	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	133	PRO	0	0.042	0.026	12.594	0.080	0.080	0.000	0.000	0.000	0.000
125	A	134	THR	0	-0.023	-0.013	9.920	0.014	0.014	0.000	0.000	0.000	0.000
126	A	135	THR	0	-0.053	-0.004	7.946	0.157	0.157	0.000	0.000	0.000	0.000
127	A	136	ARG	1	0.970	0.991	7.771	-1.268	-1.268	0.000	0.000	0.000	0.000
128	A	137	GLN	0	0.056	0.027	9.043	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	138	TYR	0	-0.017	0.005	9.442	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	139	VAL	0	0.016	0.006	13.534	-0.057	-0.057	0.000	0.000	0.000	0.000
131	A	140	ALA	0	-0.010	-0.022	16.238	0.004	0.004	0.000	0.000	0.000	0.000
132	A	141	ILE	0	0.005	-0.005	17.839	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	142	ASP	-1	-0.831	-0.913	21.572	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	143	THR	0	-0.001	-0.004	24.115	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	144	ALA	0	-0.029	0.006	22.783	0.000	0.000	0.000	0.000	0.000	0.000
136	A	145	PHE	0	0.022	0.011	23.989	0.001	0.001	0.000	0.000	0.000	0.000
137	A	146	HIS	1	0.817	0.881	25.360	0.009	0.009	0.000	0.000	0.000	0.000
138	A	147	SER	0	-0.011	0.004	26.422	0.000	0.000	0.000	0.000	0.000	0.000
139	A	148	THR	0	-0.043	-0.030	28.307	0.004	0.004	0.000	0.000	0.000	0.000
140	A	149	ILE	0	-0.063	-0.005	30.735	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	150	SER	0	0.037	0.024	33.796	0.007	0.007	0.000	0.000	0.000	0.000
142	A	151	GLN	0	0.025	-0.005	36.895	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	152	ALA	0	0.005	0.008	39.183	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	153	GLU	-1	-0.830	-0.911	38.028	0.002	0.002	0.000	0.000	0.000	0.000
145	A	154	ARG	1	0.802	0.906	34.000	-0.029	-0.029	0.000	0.000	0.000	0.000
146	A	155	THR	0	-0.021	-0.020	38.493	0.002	0.002	0.000	0.000	0.000	0.000
147	A	156	TYR	0	0.025	0.020	40.005	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	157	ALA	0	0.010	0.010	44.436	0.002	0.002	0.000	0.000	0.000	0.000
149	A	158	ILE	0	-0.018	-0.005	44.833	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	159	PRO	0	0.046	0.030	48.127	0.001	0.001	0.000	0.000	0.000	0.000
151	A	160	GLN	0	0.031	0.012	44.317	0.001	0.001	0.000	0.000	0.000	0.000
152	A	161	PRO	0	0.004	-0.009	46.235	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	162	TYR	0	0.050	0.001	44.909	0.002	0.002	0.000	0.000	0.000	0.000
154	A	163	GLN	0	-0.064	-0.028	43.821	0.001	0.001	0.000	0.000	0.000	0.000
155	A	164	SER	0	0.022	-0.010	41.080	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	165	GLN	0	-0.040	-0.003	39.781	0.001	0.001	0.000	0.000	0.000	0.000
157	A	166	TYR	0	-0.037	-0.011	39.467	0.001	0.001	0.000	0.000	0.000	0.000
158	A	167	LEU	0	0.017	0.021	37.123	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	168	LYS	1	0.863	0.964	35.335	0.006	0.006	0.000	0.000	0.000	0.000
160	A	169	PHE	0	-0.044	-0.035	31.177	0.005	0.005	0.000	0.000	0.000	0.000
161	A	170	GLY	0	0.032	0.025	31.575	0.000	0.000	0.000	0.000	0.000	0.000
162	A	171	PHE	0	0.021	-0.022	28.635	0.004	0.004	0.000	0.000	0.000	0.000
163	A	172	HIS	0	0.034	0.035	26.437	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	173	GLY	0	0.037	0.018	25.388	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	174	LEU	0	0.046	0.021	19.032	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	175	SER	0	0.012	0.019	21.614	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	176	TYR	0	-0.021	-0.036	23.555	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	177	GLU	-1	-0.857	-0.924	20.519	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	178	TYR	0	-0.018	-0.013	16.243	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	179	VAL	0	0.036	0.016	20.440	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	180	ILE	0	0.008	0.018	23.444	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	181	ASN	0	-0.043	-0.032	17.161	0.022	0.022	0.000	0.000	0.000	0.000
173	A	182	SER	0	-0.063	-0.038	20.289	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	183	LEU	0	0.017	-0.001	21.167	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	184	LYS	1	0.903	0.958	21.059	0.094	0.094	0.000	0.000	0.000	0.000
176	A	185	ASN	0	0.003	0.009	19.826	0.020	0.020	0.000	0.000	0.000	0.000
177	A	186	VAL	0	-0.026	-0.003	24.190	0.004	0.004	0.000	0.000	0.000	0.000
178	A	187	ILE	0	-0.001	-0.002	27.145	0.010	0.010	0.000	0.000	0.000	0.000
179	A	188	ASP	-1	-0.763	-0.856	27.734	-0.059	-0.059	0.000	0.000	0.000	0.000
180	A	189	VAL	0	-0.009	-0.024	25.519	0.007	0.007	0.000	0.000	0.000	0.000
181	A	190	SER	0	-0.128	-0.068	28.218	0.010	0.010	0.000	0.000	0.000	0.000
182	A	191	HIS	0	-0.062	-0.025	29.723	0.014	0.014	0.000	0.000	0.000	0.000
183	A	192	SER	0	0.000	0.001	31.118	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	193	LYS	1	0.863	0.954	33.672	0.029	0.029	0.000	0.000	0.000	0.000
185	A	194	ILE	0	0.037	0.020	29.649	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	195	ILE	0	0.001	0.011	33.401	0.006	0.006	0.000	0.000	0.000	0.000
187	A	196	ALA	0	-0.010	0.010	29.723	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	197	CYS	0	-0.004	-0.041	31.765	0.008	0.008	0.000	0.000	0.000	0.000
189	A	198	HIS	1	0.844	0.924	26.553	0.079	0.079	0.000	0.000	0.000	0.000
190	A	199	LEU	0	-0.006	-0.005	30.717	0.008	0.008	0.000	0.000	0.000	0.000
191	A	200	GLY	0	0.143	0.047	30.964	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	201	THR	0	-0.053	-0.014	30.993	0.009	0.009	0.000	0.000	0.000	0.000
193	A	202	GLY	0	-0.033	-0.019	31.678	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	203	GLY	0	-0.041	-0.035	32.077	0.005	0.005	0.000	0.000	0.000	0.000
195	A	204	SER	0	0.049	-0.002	32.248	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	205	SER	0	-0.076	-0.052	31.423	0.007	0.007	0.000	0.000	0.000	0.000
197	A	206	CYS	0	0.050	0.047	33.320	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	207	CYS	0	-0.020	0.001	31.147	0.009	0.009	0.000	0.000	0.000	0.000
199	A	208	GLY	0	0.045	0.033	33.211	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	209	ILE	0	-0.032	-0.033	28.349	0.006	0.006	0.000	0.000	0.000	0.000
201	A	210	VAL	0	0.044	0.021	32.172	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	211	ASN	0	-0.007	-0.003	31.170	0.001	0.001	0.000	0.000	0.000	0.000
203	A	212	GLY	0	0.004	0.008	27.270	0.002	0.002	0.000	0.000	0.000	0.000
204	A	213	LYS	1	0.928	0.956	26.750	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	214	SER	0	0.044	0.040	28.781	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	215	PHE	0	-0.006	0.007	30.629	0.006	0.006	0.000	0.000	0.000	0.000
207	A	216	ASP	-1	-0.730	-0.865	34.346	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	217	THR	0	-0.087	-0.029	32.875	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	218	SER	0	0.060	0.029	34.913	0.001	0.001	0.000	0.000	0.000	0.000
210	A	219	MET	0	-0.092	-0.011	33.003	0.002	0.002	0.000	0.000	0.000	0.000
211	A	220	GLY	0	0.111	0.035	35.989	0.002	0.002	0.000	0.000	0.000	0.000
212	A	221	ASN	0	-0.043	-0.024	35.466	0.001	0.001	0.000	0.000	0.000	0.000
213	A	222	SER	0	0.062	0.032	35.692	0.001	0.001	0.000	0.000	0.000	0.000
214	A	223	THR	0	-0.033	-0.032	32.146	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	224	LEU	0	0.014	0.005	35.236	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	225	ALA	0	-0.024	0.005	38.469	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	226	GLY	0	0.055	0.014	38.246	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	227	LEU	0	-0.059	-0.021	36.285	0.000	0.000	0.000	0.000	0.000	0.000
219	A	228	VAL	0	0.022	0.030	40.023	0.002	0.002	0.000	0.000	0.000	0.000
220	A	229	MET	0	-0.034	0.016	36.536	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	230	SER	0	0.074	0.034	36.609	0.001	0.001	0.000	0.000	0.000	0.000
222	A	231	THR	0	-0.033	-0.033	38.941	0.000	0.000	0.000	0.000	0.000	0.000
223	A	232	ARG	1	0.871	0.930	33.047	0.035	0.035	0.000	0.000	0.000	0.000
224	A	233	CYS	0	-0.018	-0.017	40.898	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	234	GLY	0	0.011	0.032	41.118	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	235	ASP	-1	-0.876	-0.947	42.124	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	236	ILE	0	-0.048	-0.026	44.340	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	237	ASP	-1	-0.864	-0.946	47.858	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	238	PRO	0	0.017	-0.007	48.672	0.000	0.000	0.000	0.000	0.000	0.000
230	A	239	THR	0	-0.002	0.006	50.142	0.001	0.001	0.000	0.000	0.000	0.000
231	A	240	ILE	0	0.077	0.052	51.250	0.000	0.000	0.000	0.000	0.000	0.000
232	A	241	PRO	0	-0.044	-0.029	48.064	0.000	0.000	0.000	0.000	0.000	0.000
233	A	242	ILE	0	-0.021	-0.015	50.255	0.001	0.001	0.000	0.000	0.000	0.000
234	A	243	ASP	-1	-0.858	-0.924	52.976	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	244	MET	0	-0.041	-0.028	49.661	0.000	0.000	0.000	0.000	0.000	0.000
236	A	245	ILE	0	-0.029	-0.010	49.182	0.000	0.000	0.000	0.000	0.000	0.000
237	A	246	GLN	0	-0.021	-0.009	53.149	0.000	0.000	0.000	0.000	0.000	0.000
238	A	247	GLN	0	-0.059	-0.011	55.944	0.000	0.000	0.000	0.000	0.000	0.000
239	A	248	VAL	0	-0.049	-0.032	51.884	0.000	0.000	0.000	0.000	0.000	0.000
240	A	249	GLY	0	0.022	0.020	52.534	0.000	0.000	0.000	0.000	0.000	0.000
241	A	250	ILE	0	0.027	-0.011	46.641	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	251	GLU	-1	-0.884	-0.955	43.769	0.000	0.000	0.000	0.000	0.000	0.000
243	A	252	LYS	1	0.941	0.987	45.826	0.012	0.012	0.000	0.000	0.000	0.000
244	A	253	VAL	0	0.039	0.022	47.314	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	254	VAL	0	0.036	0.021	41.896	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	255	ASP	-1	-0.878	-0.948	43.012	-0.021	-0.021	0.000	0.000	0.000	0.000
247	A	256	ILE	0	0.017	-0.009	43.778	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	257	LEU	0	0.016	0.028	44.195	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	258	ASN	0	-0.024	-0.026	39.237	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	259	LYS	1	0.890	0.950	37.503	0.024	0.024	0.000	0.000	0.000	0.000
251	A	260	LYS	1	0.853	0.948	41.632	0.022	0.022	0.000	0.000	0.000	0.000
252	A	261	SER	0	0.052	0.013	43.719	0.002	0.002	0.000	0.000	0.000	0.000
253	A	262	GLY	0	-0.029	0.002	42.478	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	263	LEU	0	0.002	-0.015	39.937	0.001	0.001	0.000	0.000	0.000	0.000
255	A	264	LEU	0	-0.008	0.019	42.667	0.000	0.000	0.000	0.000	0.000	0.000
256	A	265	GLY	0	-0.035	-0.022	44.516	0.001	0.001	0.000	0.000	0.000	0.000
257	A	266	VAL	0	-0.020	0.003	47.018	0.001	0.001	0.000	0.000	0.000	0.000
258	A	267	SER	0	0.021	-0.020	45.759	0.000	0.000	0.000	0.000	0.000	0.000
259	A	268	GLU	-1	-0.961	-0.963	48.367	-0.028	-0.028	0.000	0.000	0.000	0.000
260	A	269	LEU	0	-0.018	-0.012	46.319	0.000	0.000	0.000	0.000	0.000	0.000
261	A	270	SER	0	0.003	-0.009	41.666	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	271	SER	0	-0.047	-0.019	38.952	0.001	0.001	0.000	0.000	0.000	0.000
263	A	272	ASP	-1	-0.815	-0.899	36.571	-0.083	-0.083	0.000	0.000	0.000	0.000
264	A	273	MET	0	0.024	0.003	38.562	0.003	0.003	0.000	0.000	0.000	0.000
265	A	274	ARG	1	0.872	0.922	33.361	0.099	0.099	0.000	0.000	0.000	0.000
266	A	275	ASP	-1	-0.806	-0.891	40.110	-0.066	-0.066	0.000	0.000	0.000	0.000
267	A	276	ILE	0	-0.050	-0.033	42.786	0.003	0.003	0.000	0.000	0.000	0.000
268	A	277	LEU	0	-0.001	-0.015	41.109	0.002	0.002	0.000	0.000	0.000	0.000
269	A	278	HIS	0	0.059	0.044	43.958	0.000	0.000	0.000	0.000	0.000	0.000
270	A	279	GLU	-1	-0.815	-0.918	45.676	-0.044	-0.044	0.000	0.000	0.000	0.000
271	A	280	ILE	0	-0.110	-0.053	47.019	0.003	0.003	0.000	0.000	0.000	0.000
272	A	281	GLU	-1	-0.939	-0.981	45.605	-0.061	-0.061	0.000	0.000	0.000	0.000
273	A	282	THR	0	-0.090	-0.052	48.345	0.001	0.001	0.000	0.000	0.000	0.000
274	A	283	ARG	1	0.846	0.964	51.171	0.045	0.045	0.000	0.000	0.000	0.000
275	A	284	GLY	0	0.087	0.037	53.046	0.000	0.000	0.000	0.000	0.000	0.000
276	A	285	PRO	0	-0.070	-0.041	52.732	0.002	0.002	0.000	0.000	0.000	0.000
277	A	286	LYS	1	0.921	0.961	51.290	0.035	0.035	0.000	0.000	0.000	0.000
278	A	287	ALA	0	0.078	0.050	51.498	0.000	0.000	0.000	0.000	0.000	0.000
279	A	288	LYS	1	0.961	0.974	52.134	0.029	0.029	0.000	0.000	0.000	0.000
280	A	289	THR	0	0.042	0.008	51.482	0.000	0.000	0.000	0.000	0.000	0.000
281	A	290	CYS	0	-0.015	0.002	48.345	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	291	GLN	0	-0.033	-0.016	48.278	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	292	LEU	0	-0.007	0.010	49.888	0.000	0.000	0.000	0.000	0.000	0.000
284	A	293	ALA	0	0.008	-0.006	46.164	0.000	0.000	0.000	0.000	0.000	0.000
285	A	294	PHE	0	0.005	0.003	42.799	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	295	ASP	-1	-0.851	-0.936	45.808	-0.039	-0.039	0.000	0.000	0.000	0.000
287	A	296	VAL	0	-0.058	-0.038	46.680	0.001	0.001	0.000	0.000	0.000	0.000
288	A	297	TYR	0	0.019	-0.001	37.672	0.001	0.001	0.000	0.000	0.000	0.000
289	A	298	ILE	0	0.025	0.017	42.209	0.000	0.000	0.000	0.000	0.000	0.000
290	A	299	LYS	1	0.903	0.964	44.275	0.029	0.029	0.000	0.000	0.000	0.000
291	A	300	GLN	0	-0.033	-0.024	42.667	0.002	0.002	0.000	0.000	0.000	0.000
292	A	301	LEU	0	0.037	0.035	37.787	0.002	0.002	0.000	0.000	0.000	0.000
293	A	302	ALA	0	0.044	0.012	41.316	0.000	0.000	0.000	0.000	0.000	0.000
294	A	303	LYS	1	0.906	0.955	43.548	0.024	0.024	0.000	0.000	0.000	0.000
295	A	304	THR	0	-0.020	-0.028	38.936	0.003	0.003	0.000	0.000	0.000	0.000
296	A	305	ILE	0	-0.026	-0.015	37.910	0.001	0.001	0.000	0.000	0.000	0.000
297	A	306	GLY	0	0.028	0.011	40.624	0.001	0.001	0.000	0.000	0.000	0.000
298	A	307	GLY	0	-0.001	-0.003	43.674	0.002	0.002	0.000	0.000	0.000	0.000
299	A	308	LEU	0	0.001	-0.010	36.605	0.002	0.002	0.000	0.000	0.000	0.000
300	A	309	MET	0	-0.011	-0.001	39.986	0.000	0.000	0.000	0.000	0.000	0.000
301	A	310	VAL	0	-0.023	-0.013	41.220	0.001	0.001	0.000	0.000	0.000	0.000
302	A	311	GLH	0	-0.064	-0.047	40.179	0.003	0.003	0.000	0.000	0.000	0.000
303	A	312	ILE	0	-0.040	-0.003	36.389	0.002	0.002	0.000	0.000	0.000	0.000
304	A	313	GLY	0	-0.007	0.002	39.395	0.000	0.000	0.000	0.000	0.000	0.000
305	A	314	GLY	0	-0.025	-0.029	41.248	0.000	0.000	0.000	0.000	0.000	0.000
306	A	315	LEU	0	-0.053	-0.044	36.780	0.000	0.000	0.000	0.000	0.000	0.000
307	A	316	ASP	-1	-0.841	-0.901	35.463	-0.045	-0.045	0.000	0.000	0.000	0.000
308	A	317	LEU	0	-0.037	-0.026	30.463	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	318	LEU	0	-0.001	0.005	34.360	0.004	0.004	0.000	0.000	0.000	0.000
310	A	319	VAL	0	-0.001	-0.015	28.435	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	320	PHE	0	0.004	0.007	31.608	0.007	0.007	0.000	0.000	0.000	0.000
312	A	321	THR	0	0.017	-0.012	26.060	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	322	ASP	-1	-0.836	-0.904	26.999	-0.091	-0.091	0.000	0.000	0.000	0.000
314	A	323	GLN	0	0.024	0.019	28.100	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	324	MET	0	0.005	-0.013	30.025	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	325	GLY	0	-0.030	-0.009	31.937	0.002	0.002	0.000	0.000	0.000	0.000
317	A	326	LEU	0	-0.065	-0.015	26.437	0.002	0.002	0.000	0.000	0.000	0.000
318	A	327	GLU	-1	-0.942	-0.971	29.517	-0.145	-0.145	0.000	0.000	0.000	0.000
319	A	328	VAL	0	-0.017	0.004	33.035	0.004	0.004	0.000	0.000	0.000	0.000
320	A	329	TRP	0	0.062	0.036	36.579	0.004	0.004	0.000	0.000	0.000	0.000
321	A	330	GLN	0	0.077	0.030	38.321	0.000	0.000	0.000	0.000	0.000	0.000
322	A	331	VAL	0	-0.005	-0.006	37.997	0.005	0.005	0.000	0.000	0.000	0.000
323	A	332	ARG	1	0.823	0.906	33.565	0.105	0.105	0.000	0.000	0.000	0.000
324	A	333	LYS	1	0.895	0.966	38.867	0.061	0.061	0.000	0.000	0.000	0.000
325	A	334	ALA	0	0.031	0.011	42.199	0.003	0.003	0.000	0.000	0.000	0.000
326	A	335	ILE	0	-0.060	-0.034	39.756	0.004	0.004	0.000	0.000	0.000	0.000
327	A	336	CYS	0	-0.029	-0.024	39.959	0.002	0.002	0.000	0.000	0.000	0.000
328	A	337	ASP	-1	-0.858	-0.919	42.689	-0.049	-0.049	0.000	0.000	0.000	0.000
329	A	338	LYS	1	0.857	0.922	45.704	0.042	0.042	0.000	0.000	0.000	0.000
330	A	339	MET	0	-0.024	-0.008	40.324	0.002	0.002	0.000	0.000	0.000	0.000
331	A	340	LYS	1	1.058	1.046	45.152	0.042	0.042	0.000	0.000	0.000	0.000
332	A	341	PHE	0	-0.062	-0.033	46.837	0.000	0.000	0.000	0.000	0.000	0.000
333	A	342	LEU	0	-0.038	-0.018	44.117	0.002	0.002	0.000	0.000	0.000	0.000
334	A	343	GLY	0	-0.030	-0.006	45.260	0.000	0.000	0.000	0.000	0.000	0.000
335	A	344	ILE	0	-0.012	-0.010	40.516	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	345	GLU	-1	-0.925	-0.972	43.097	-0.047	-0.047	0.000	0.000	0.000	0.000
337	A	346	LEU	0	-0.044	-0.037	38.741	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	347	ASP	-1	-0.799	-0.913	39.530	-0.078	-0.078	0.000	0.000	0.000	0.000
339	A	348	ASP	-1	-0.842	-0.946	40.244	-0.069	-0.069	0.000	0.000	0.000	0.000
340	A	349	SER	0	0.004	0.013	41.503	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	350	LEU	0	-0.068	-0.044	35.985	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	351	ASN	0	0.001	0.003	36.558	-0.010	-0.010	0.000	0.000	0.000	0.000
343	A	352	GLU	-1	-0.947	-0.979	37.297	-0.077	-0.077	0.000	0.000	0.000	0.000
344	A	353	LYS	1	0.922	0.979	35.194	0.114	0.114	0.000	0.000	0.000	0.000
345	A	354	SER	0	-0.060	-0.020	31.967	-0.009	-0.009	0.000	0.000	0.000	0.000
346	A	355	MET	0	-0.015	-0.009	30.835	0.007	0.007	0.000	0.000	0.000	0.000
347	A	356	GLY	0	0.037	0.013	28.775	-0.008	-0.008	0.000	0.000	0.000	0.000
348	A	357	LYS	1	0.954	0.970	24.190	0.226	0.226	0.000	0.000	0.000	0.000
349	A	358	LYS	1	0.935	0.961	23.846	0.150	0.150	0.000	0.000	0.000	0.000
350	A	359	ILE	0	0.020	0.003	22.966	0.014	0.014	0.000	0.000	0.000	0.000
351	A	360	GLU	-1	-0.942	-0.961	26.356	-0.136	-0.136	0.000	0.000	0.000	0.000
352	A	361	PHE	0	0.010	-0.006	29.397	0.004	0.004	0.000	0.000	0.000	0.000
353	A	362	LEU	0	-0.013	-0.006	33.056	0.000	0.000	0.000	0.000	0.000	0.000
354	A	363	THR	0	-0.007	0.013	36.184	0.005	0.005	0.000	0.000	0.000	0.000
355	A	364	MET	0	0.058	0.049	38.082	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	365	PRO	0	0.032	-0.001	37.972	0.002	0.002	0.000	0.000	0.000	0.000
357	A	366	SER	0	-0.030	-0.012	39.401	0.001	0.001	0.000	0.000	0.000	0.000
358	A	367	SER	0	-0.040	0.005	40.652	0.005	0.005	0.000	0.000	0.000	0.000
359	A	368	LYS	1	0.960	0.984	40.918	0.036	0.036	0.000	0.000	0.000	0.000
360	A	369	VAL	0	-0.019	0.002	38.728	0.000	0.000	0.000	0.000	0.000	0.000
361	A	370	GLN	0	-0.010	-0.007	35.213	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	371	VAL	0	0.023	-0.008	35.474	0.002	0.002	0.000	0.000	0.000	0.000
363	A	372	CYS	0	-0.022	-0.002	29.460	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	373	VAL	0	0.004	0.036	28.929	0.004	0.004	0.000	0.000	0.000	0.000
365	A	374	ALA	0	0.032	-0.014	25.155	-0.010	-0.010	0.000	0.000	0.000	0.000
366	A	375	PRO	0	0.030	0.011	22.169	0.011	0.011	0.000	0.000	0.000	0.000
367	A	376	ASN	0	-0.039	-0.041	21.563	-0.013	-0.013	0.000	0.000	0.000	0.000
368	A	377	ASP	-1	-0.892	-0.931	18.861	-0.266	-0.266	0.000	0.000	0.000	0.000
369	A	378	GLU	-1	-0.870	-0.949	18.659	-0.156	-0.156	0.000	0.000	0.000	0.000
370	A	379	GLU	-1	-0.891	-0.962	15.054	-0.281	-0.281	0.000	0.000	0.000	0.000
371	A	380	LEU	0	0.006	0.002	14.107	-0.039	-0.039	0.000	0.000	0.000	0.000
372	A	381	VAL	0	-0.010	0.003	14.744	0.007	0.007	0.000	0.000	0.000	0.000
373	A	382	ILE	0	-0.027	-0.018	13.653	0.043	0.043	0.000	0.000	0.000	0.000
374	A	383	LEU	0	-0.003	0.009	8.050	0.093	0.093	0.000	0.000	0.000	0.000
375	A	384	GLN	0	-0.004	0.000	11.139	-0.032	-0.032	0.000	0.000	0.000	0.000
376	A	385	LYS	1	0.838	0.918	13.244	0.006	0.006	0.000	0.000	0.000	0.000
377	A	386	GLY	0	0.019	0.002	9.915	0.090	0.090	0.000	0.000	0.000	0.000
378	A	387	LYS	1	0.875	0.930	8.746	1.064	1.064	0.000	0.000	0.000	0.000
379	A	388	GLU	-1	-0.923	-0.946	10.068	0.135	0.135	0.000	0.000	0.000	0.000
380	A	389	LEU	0	-0.078	-0.037	11.776	0.030	0.030	0.000	0.000	0.000	0.000
381	A	390	PHE	0	-0.020	-0.016	7.163	0.173	0.173	0.000	0.000	0.000	0.000
382	A	391	GLN	0	-0.029	-0.008	8.123	0.236	0.236	0.000	0.000	0.000	0.000
383	A	392	PHE	0	-0.046	-0.014	3.576	-1.435	-0.943	0.003	-0.157	-0.338	-0.001

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)