FMO DATABASE

FMODB ID: M35QZ

Calculation Name: 2IJZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IJZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HYZ3

Base Structure: X-ray

Registration Date: 2023-06-20

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	381
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5928857.26365
FMO2-HF: Nuclear repulsion	5784624.779344
FMO2-HF: Total energy	-144232.484306
FMO2-MP2: Total energy	-144654.963646

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:9:LEU)

Summations of interaction energy for fragment #1(A:9:LEU)

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.
-2.913	-14.204	43.822	-8.177	-24.351	-0.057

Interaction energy analysis for fragmet #1(A:9:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / 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	11	ASP	-1	-0.858	-0.945	2.529	-9.369	-6.526	5.560	-2.648	-5.754	-0.023
4	A	12	PHE	0	-0.035	-0.020	3.734	0.387	0.550	0.013	-0.003	-0.173	0.000
5	A	13	LEU	0	0.046	0.012	4.088	-0.038	0.122	-0.001	-0.012	-0.147	0.000
6	A	14	LYN	0	0.093	0.060	3.323	-0.144	0.324	0.021	-0.079	-0.410	0.000
7	A	15	ALA	0	-0.033	-0.015	5.445	0.121	0.121	0.000	0.000	0.000	0.000
8	A	16	SER	0	-0.006	-0.006	8.357	0.142	0.142	0.000	0.000	0.000	0.000
9	A	17	PRO	0	0.017	0.000	8.478	0.060	0.060	0.000	0.000	0.000	0.000
10	A	18	THR	0	0.020	0.020	9.041	0.080	0.080	0.000	0.000	0.000	0.000
11	A	19	PRO	0	-0.004	-0.013	11.559	0.053	0.053	0.000	0.000	0.000	0.000
12	A	20	PHE	0	0.024	0.037	13.783	0.034	0.034	0.000	0.000	0.000	0.000
13	A	21	HIS	0	0.075	0.031	12.282	0.012	0.012	0.000	0.000	0.000	0.000
14	A	22	ALA	0	-0.068	-0.022	16.066	0.024	0.024	0.000	0.000	0.000	0.000
15	A	23	THR	0	-0.100	-0.063	18.161	0.021	0.021	0.000	0.000	0.000	0.000
16	A	24	ALA	0	-0.026	-0.012	17.977	0.019	0.019	0.000	0.000	0.000	0.000
17	A	25	SER	0	-0.038	-0.009	19.883	0.007	0.007	0.000	0.000	0.000	0.000
18	A	26	LEU	0	0.037	0.004	21.602	0.008	0.008	0.000	0.000	0.000	0.000
19	A	27	ALA	0	0.109	0.058	22.830	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	28	ARG	1	0.917	0.940	24.786	0.055	0.055	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.799	0.910	23.921	0.129	0.129	0.000	0.000	0.000	0.000
22	A	30	LEU	0	0.012	0.017	19.017	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.815	-0.913	21.925	-0.065	-0.065	0.000	0.000	0.000	0.000
24	A	32	ALA	0	-0.087	-0.051	24.641	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	33	ALA	0	-0.065	-0.037	19.781	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	34	GLY	0	0.033	0.024	20.526	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	35	TYR	0	0.011	-0.011	21.682	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.898	0.957	23.218	0.146	0.146	0.000	0.000	0.000	0.000
29	A	37	ARG	1	0.888	0.968	17.182	0.137	0.137	0.000	0.000	0.000	0.000
30	A	38	LEU	0	-0.073	-0.030	20.659	0.003	0.003	0.000	0.000	0.000	0.000
31	A	39	ASP	-1	-0.911	-0.977	22.648	-0.098	-0.098	0.000	0.000	0.000	0.000
32	A	40	GLU	-1	-0.842	-0.865	24.132	-0.075	-0.075	0.000	0.000	0.000	0.000
33	A	49	GLY	0	-0.023	-0.013	31.583	0.002	0.002	0.000	0.000	0.000	0.000
34	A	50	GLY	0	-0.026	-0.023	31.656	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	51	ARG	1	0.857	0.878	26.992	0.059	0.059	0.000	0.000	0.000	0.000
36	A	52	TYR	0	-0.018	-0.006	28.221	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	53	TYR	0	0.065	0.037	27.166	0.005	0.005	0.000	0.000	0.000	0.000
38	A	54	VAL	0	-0.073	-0.027	29.206	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	55	THR	0	0.087	0.037	28.910	0.000	0.000	0.000	0.000	0.000	0.000
40	A	56	ARG	1	0.725	0.782	30.871	0.022	0.022	0.000	0.000	0.000	0.000
41	A	57	ASN	0	-0.019	-0.002	32.471	0.000	0.000	0.000	0.000	0.000	0.000
42	A	58	ASP	-1	-0.955	-0.965	30.729	-0.057	-0.057	0.000	0.000	0.000	0.000
43	A	59	SER	0	-0.057	-0.073	27.889	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	60	SER	0	-0.066	-0.027	27.030	0.003	0.003	0.000	0.000	0.000	0.000
45	A	61	LEU	0	0.033	0.055	23.313	0.001	0.001	0.000	0.000	0.000	0.000
46	A	62	ILE	0	-0.031	-0.020	25.862	0.007	0.007	0.000	0.000	0.000	0.000
47	A	63	ALA	0	0.019	-0.004	23.810	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	64	ILE	0	-0.069	-0.029	25.583	0.008	0.008	0.000	0.000	0.000	0.000
49	A	65	ARG	1	0.873	0.925	21.990	0.023	0.023	0.000	0.000	0.000	0.000
50	A	66	LEU	0	-0.148	-0.073	27.697	0.008	0.008	0.000	0.000	0.000	0.000
51	A	67	GLY	0	0.086	0.035	30.009	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	68	ARG	1	0.967	0.981	30.908	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	69	ARG	1	0.873	0.913	33.722	0.007	0.007	0.000	0.000	0.000	0.000
54	A	70	SER	0	0.138	0.061	32.800	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	71	PRO	0	-0.126	-0.036	33.245	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	72	LEU	0	-0.004	-0.002	36.308	0.002	0.002	0.000	0.000	0.000	0.000
57	A	73	GLU	-1	-0.798	-0.892	36.815	0.023	0.023	0.000	0.000	0.000	0.000
58	A	74	SER	0	-0.040	-0.021	31.373	0.003	0.003	0.000	0.000	0.000	0.000
59	A	75	GLY	0	-0.013	0.019	31.597	0.005	0.005	0.000	0.000	0.000	0.000
60	A	76	PHE	0	0.027	-0.006	28.926	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	77	ARG	1	0.862	0.922	24.070	-0.044	-0.044	0.000	0.000	0.000	0.000
62	A	78	LEU	0	-0.003	-0.004	24.168	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	79	VAL	0	-0.029	-0.012	18.816	0.013	0.013	0.000	0.000	0.000	0.000
64	A	80	GLY	0	0.051	0.048	21.385	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	81	ALA	0	0.018	0.009	18.937	0.016	0.016	0.000	0.000	0.000	0.000
66	A	82	HIS	0	-0.021	-0.010	20.870	0.001	0.001	0.000	0.000	0.000	0.000
67	A	83	THR	0	-0.005	-0.012	20.980	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	84	ASP	-1	-0.836	-0.903	21.926	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	85	SER	0	0.026	-0.003	20.927	0.008	0.008	0.000	0.000	0.000	0.000
70	A	86	PRO	0	-0.037	-0.023	23.043	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	87	CYS	0	-0.024	0.012	24.609	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	88	LEU	0	-0.009	-0.011	26.721	0.007	0.007	0.000	0.000	0.000	0.000
73	A	89	ARG	1	0.931	0.960	30.022	0.040	0.040	0.000	0.000	0.000	0.000
74	A	90	VAL	0	-0.044	-0.029	32.123	0.005	0.005	0.000	0.000	0.000	0.000
75	A	91	LYS	1	0.889	0.955	34.976	0.029	0.029	0.000	0.000	0.000	0.000
76	A	92	PRO	0	0.020	0.000	38.444	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	93	ASN	0	0.031	0.005	40.976	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	94	PRO	0	-0.084	-0.006	38.953	0.003	0.003	0.000	0.000	0.000	0.000
79	A	95	GLU	-1	-0.810	-0.926	41.527	-0.046	-0.046	0.000	0.000	0.000	0.000
80	A	96	ILE	0	-0.064	-0.029	41.190	0.003	0.003	0.000	0.000	0.000	0.000
81	A	97	ALA	0	0.034	0.022	43.251	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	98	ARG	1	0.955	0.969	44.364	0.028	0.028	0.000	0.000	0.000	0.000
83	A	99	ASN	0	-0.032	-0.028	44.752	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	100	GLY	0	0.033	0.030	46.074	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	101	PHE	0	-0.038	-0.020	40.985	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	102	LEU	0	-0.015	-0.006	40.894	0.003	0.003	0.000	0.000	0.000	0.000
87	A	103	GLN	0	-0.038	-0.035	38.334	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	104	LEU	0	0.052	0.037	36.213	0.001	0.001	0.000	0.000	0.000	0.000
89	A	105	GLY	0	-0.033	-0.022	36.810	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	106	VAL	0	0.022	0.001	33.097	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	107	GLU	-1	-0.922	-0.989	34.834	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	108	VAL	0	-0.063	-0.041	31.936	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	109	TYR	0	-0.064	-0.041	27.456	0.006	0.006	0.000	0.000	0.000	0.000
94	A	110	GLY	0	0.059	0.042	28.126	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	111	GLY	0	-0.033	-0.029	27.246	0.005	0.005	0.000	0.000	0.000	0.000
96	A	112	ALA	0	-0.009	-0.015	28.212	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	113	LEU	0	-0.019	-0.001	23.979	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	114	PHE	0	0.008	-0.015	27.260	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	115	ALA	0	0.002	-0.023	24.545	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	116	PRO	0	0.110	0.052	24.628	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	117	TRP	0	-0.079	0.030	26.914	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	118	PHE	0	-0.040	-0.028	26.551	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	119	ASP	-1	-0.737	-0.857	22.400	-0.125	-0.125	0.000	0.000	0.000	0.000
104	A	120	ARG	1	0.802	0.911	23.207	0.153	0.153	0.000	0.000	0.000	0.000
105	A	121	ASP	-1	-0.729	-0.836	25.317	-0.080	-0.080	0.000	0.000	0.000	0.000
106	A	122	LEU	0	-0.010	-0.015	25.653	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	123	SER	0	0.028	0.030	27.820	0.004	0.004	0.000	0.000	0.000	0.000
108	A	124	LEU	0	-0.041	-0.014	24.754	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	125	ALA	0	0.046	0.033	29.217	0.006	0.006	0.000	0.000	0.000	0.000
110	A	126	GLY	0	-0.027	-0.028	30.470	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	127	ARG	1	0.892	0.936	33.187	0.064	0.064	0.000	0.000	0.000	0.000
112	A	128	VAL	0	-0.014	-0.024	36.553	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	129	THR	0	0.010	0.024	39.706	0.002	0.002	0.000	0.000	0.000	0.000
114	A	130	PHE	0	0.095	0.033	42.157	0.002	0.002	0.000	0.000	0.000	0.000
115	A	131	ARG	1	0.851	0.913	45.208	0.041	0.041	0.000	0.000	0.000	0.000
116	A	132	ALA	0	-0.010	0.005	44.339	0.000	0.000	0.000	0.000	0.000	0.000
117	A	133	ASN	0	-0.011	-0.010	39.822	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	134	GLY	0	0.053	0.047	37.425	0.000	0.000	0.000	0.000	0.000	0.000
119	A	135	LYS	1	0.924	0.955	34.664	0.065	0.065	0.000	0.000	0.000	0.000
120	A	136	LEU	0	0.023	0.020	28.453	0.001	0.001	0.000	0.000	0.000	0.000
121	A	137	GLU	-1	-0.789	-0.865	29.924	-0.112	-0.112	0.000	0.000	0.000	0.000
122	A	138	SER	0	-0.077	-0.045	26.487	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	139	ARG	1	0.935	0.970	20.387	0.198	0.198	0.000	0.000	0.000	0.000
124	A	140	LEU	0	0.025	0.022	26.140	0.002	0.002	0.000	0.000	0.000	0.000
125	A	141	VAL	0	-0.066	-0.031	26.825	0.002	0.002	0.000	0.000	0.000	0.000
126	A	142	ASP	-1	-0.851	-0.936	28.509	-0.092	-0.092	0.000	0.000	0.000	0.000
127	A	143	PHE	0	-0.013	-0.001	30.507	0.007	0.007	0.000	0.000	0.000	0.000
128	A	144	ARG	1	0.899	0.947	26.736	0.089	0.089	0.000	0.000	0.000	0.000
129	A	145	LYS	1	0.781	0.875	27.944	0.078	0.078	0.000	0.000	0.000	0.000
130	A	146	ALA	0	-0.004	0.001	31.620	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	147	ILE	0	0.049	0.024	32.142	0.003	0.003	0.000	0.000	0.000	0.000
132	A	148	ALA	0	-0.026	-0.005	34.969	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	149	VAL	0	0.018	-0.014	34.980	0.000	0.000	0.000	0.000	0.000	0.000
134	A	150	ILE	0	0.065	0.028	37.652	0.003	0.003	0.000	0.000	0.000	0.000
135	A	151	PRO	0	-0.041	0.001	40.570	0.002	0.002	0.000	0.000	0.000	0.000
136	A	152	ASN	0	-0.044	-0.036	41.505	0.002	0.002	0.000	0.000	0.000	0.000
137	A	153	LEU	0	-0.002	0.003	39.032	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	154	ASN	0	0.005	0.015	35.753	0.000	0.000	0.000	0.000	0.000	0.000
139	A	166	PRO	0	-0.020	-0.035	38.657	0.001	0.001	0.000	0.000	0.000	0.000
140	A	167	ILE	0	-0.011	0.009	36.286	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	168	ASN	0	0.012	0.001	33.804	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	169	ALA	0	-0.007	0.002	36.951	0.002	0.002	0.000	0.000	0.000	0.000
143	A	170	GLN	0	0.030	0.008	38.410	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	171	ASN	0	-0.039	-0.020	38.408	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	172	GLU	-1	-0.905	-0.970	36.329	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	173	LEU	0	0.054	0.025	31.902	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	174	PRO	0	-0.038	-0.013	34.023	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	175	PRO	0	0.043	0.029	32.391	0.001	0.001	0.000	0.000	0.000	0.000
149	A	176	ILE	0	-0.074	-0.039	34.715	0.003	0.003	0.000	0.000	0.000	0.000
150	A	177	ILE	0	0.002	0.012	34.940	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	178	ALA	0	0.026	0.018	36.662	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	179	GLN	0	-0.041	-0.037	39.828	0.005	0.005	0.000	0.000	0.000	0.000
153	A	180	LEU	0	0.015	0.008	42.098	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	181	ALA	0	-0.008	0.022	45.683	0.001	0.001	0.000	0.000	0.000	0.000
155	A	182	PRO	0	-0.029	-0.025	49.252	0.000	0.000	0.000	0.000	0.000	0.000
156	A	183	GLY	0	0.032	0.000	50.005	0.000	0.000	0.000	0.000	0.000	0.000
157	A	184	GLU	-1	-0.994	-0.972	51.053	-0.036	-0.036	0.000	0.000	0.000	0.000
158	A	203	THR	0	-0.114	-0.083	31.851	0.004	0.004	0.000	0.000	0.000	0.000
159	A	204	ALA	0	-0.042	-0.029	35.118	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	205	ASP	-1	-0.880	-0.935	36.232	-0.073	-0.073	0.000	0.000	0.000	0.000
161	A	206	VAL	0	-0.073	-0.029	38.378	0.002	0.002	0.000	0.000	0.000	0.000
162	A	207	VAL	0	-0.028	-0.015	39.837	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	208	LEU	0	0.037	0.023	38.238	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	209	ASP	-1	-0.897	-0.955	39.723	-0.050	-0.050	0.000	0.000	0.000	0.000
165	A	210	TYR	0	-0.030	-0.010	41.592	0.000	0.000	0.000	0.000	0.000	0.000
166	A	211	GLU	-1	-0.897	-0.957	41.064	-0.040	-0.040	0.000	0.000	0.000	0.000
167	A	212	LEU	0	-0.041	-0.008	37.464	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	213	SER	0	-0.067	-0.039	35.340	0.001	0.001	0.000	0.000	0.000	0.000
169	A	214	PHE	0	0.028	0.020	32.337	0.003	0.003	0.000	0.000	0.000	0.000
170	A	215	TYR	0	0.002	0.007	32.440	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	216	ASP	-1	-0.768	-0.859	28.298	-0.054	-0.054	0.000	0.000	0.000	0.000
172	A	217	THR	0	-0.031	-0.027	28.217	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	218	GLN	0	0.021	0.001	21.876	0.009	0.009	0.000	0.000	0.000	0.000
174	A	219	SER	0	-0.031	-0.042	21.553	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	220	ALA	0	-0.024	-0.007	21.318	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	221	ALA	0	-0.019	-0.025	18.752	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	222	VAL	0	0.044	0.032	14.596	0.005	0.005	0.000	0.000	0.000	0.000
178	A	223	VAL	0	0.023	0.023	10.366	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	224	GLY	0	-0.020	-0.016	10.744	-0.031	-0.031	0.000	0.000	0.000	0.000
180	A	225	LEU	0	-0.006	-0.004	4.436	0.054	0.144	-0.001	-0.004	-0.084	0.000
181	A	226	ASN	0	-0.064	-0.045	7.510	0.158	0.158	0.000	0.000	0.000	0.000
182	A	227	ASP	-1	-0.896	-0.952	7.643	-0.117	-0.117	0.000	0.000	0.000	0.000
183	A	228	GLU	-1	-0.983	-0.978	9.731	0.032	0.032	0.000	0.000	0.000	0.000
184	A	229	PHE	0	-0.049	-0.028	6.564	0.043	0.043	0.000	0.000	0.000	0.000
185	A	230	ILE	0	0.035	0.010	2.221	-1.056	-0.931	5.239	-1.643	-3.722	0.000
186	A	231	ALA	0	-0.031	-0.021	3.285	-1.771	-0.696	0.050	-0.434	-0.691	-0.003
187	A	232	GLY	0	0.062	0.025	5.390	0.201	0.201	0.000	0.000	0.000	0.000
188	A	233	ALA	0	-0.081	-0.031	6.598	-0.224	-0.224	0.000	0.000	0.000	0.000
189	A	234	ARG	1	0.843	0.902	7.620	0.441	0.441	0.000	0.000	0.000	0.000
190	A	235	LEU	0	-0.001	-0.020	11.054	0.020	0.020	0.000	0.000	0.000	0.000
191	A	236	ASP	-1	-0.768	-0.873	14.811	-0.101	-0.101	0.000	0.000	0.000	0.000
192	A	237	ASN	0	-0.046	-0.047	12.973	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	238	LEU	0	0.024	0.038	15.036	0.029	0.029	0.000	0.000	0.000	0.000
194	A	239	LEU	0	-0.011	0.012	16.861	0.001	0.001	0.000	0.000	0.000	0.000
195	A	240	SER	0	0.084	0.054	17.123	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	241	CYS	0	-0.084	-0.040	12.050	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	242	HIS	0	0.059	0.018	13.439	0.003	0.003	0.000	0.000	0.000	0.000
198	A	243	ALA	0	0.047	0.052	15.099	0.009	0.009	0.000	0.000	0.000	0.000
199	A	244	GLY	0	-0.027	-0.037	15.200	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	245	LEU	0	-0.077	-0.044	9.147	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	246	GLU	-1	-0.747	-0.872	12.820	0.019	0.019	0.000	0.000	0.000	0.000
202	A	247	ALA	0	0.051	0.016	15.930	0.003	0.003	0.000	0.000	0.000	0.000
203	A	248	LEU	0	-0.123	-0.058	12.133	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	249	LEU	0	0.063	0.050	12.608	0.003	0.003	0.000	0.000	0.000	0.000
205	A	250	ASN	0	-0.038	-0.017	16.019	0.014	0.014	0.000	0.000	0.000	0.000
206	A	251	ALA	0	-0.024	-0.019	18.505	0.003	0.003	0.000	0.000	0.000	0.000
207	A	252	GLU	-1	-0.949	-0.952	14.417	-0.166	-0.166	0.000	0.000	0.000	0.000
208	A	253	GLY	0	-0.036	-0.007	17.424	0.013	0.013	0.000	0.000	0.000	0.000
209	A	254	ASP	-1	-0.923	-0.957	18.925	0.006	0.006	0.000	0.000	0.000	0.000
210	A	255	GLU	-1	-0.892	-0.929	21.889	-0.032	-0.032	0.000	0.000	0.000	0.000
211	A	256	ASN	0	-0.004	-0.012	24.108	0.005	0.005	0.000	0.000	0.000	0.000
212	A	257	CYS	0	-0.098	-0.035	25.654	0.000	0.000	0.000	0.000	0.000	0.000
213	A	258	ILE	0	-0.056	-0.037	26.924	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	259	LEU	0	-0.022	-0.001	22.015	0.008	0.008	0.000	0.000	0.000	0.000
215	A	260	VAL	0	-0.063	-0.050	24.725	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	261	CYS	0	-0.010	-0.001	20.617	0.003	0.003	0.000	0.000	0.000	0.000
217	A	262	THR	0	-0.063	-0.037	22.867	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	263	ASP	-1	-0.786	-0.893	20.851	-0.039	-0.039	0.000	0.000	0.000	0.000
219	A	264	HIS	0	-0.044	-0.049	23.790	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	265	GLU	-1	-0.743	-0.831	25.344	-0.055	-0.055	0.000	0.000	0.000	0.000
221	A	266	GLU	-1	-0.818	-0.917	27.754	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	267	VAL	0	0.058	0.042	24.979	0.005	0.005	0.000	0.000	0.000	0.000
223	A	268	GLY	0	-0.062	-0.013	26.632	0.006	0.006	0.000	0.000	0.000	0.000
224	A	269	SER	0	-0.073	-0.045	27.231	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	270	CYS	0	-0.075	-0.056	31.029	0.004	0.004	0.000	0.000	0.000	0.000
226	A	271	SER	0	-0.028	-0.007	30.057	0.005	0.005	0.000	0.000	0.000	0.000
227	A	272	HIS	0	-0.009	-0.019	31.245	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	273	CYM	-1	-0.702	-0.763	34.090	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	274	GLY	0	0.018	-0.001	31.459	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	275	ALA	0	-0.035	-0.009	28.371	0.001	0.001	0.000	0.000	0.000	0.000
231	A	276	ASP	-1	-0.986	-1.003	29.801	0.020	0.020	0.000	0.000	0.000	0.000
232	A	277	GLY	0	-0.038	0.036	32.733	0.000	0.000	0.000	0.000	0.000	0.000
233	A	278	PRO	0	0.020	0.002	35.227	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	279	PHE	0	0.084	0.015	28.443	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	280	LEU	0	0.008	-0.003	33.360	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	281	GLU	-1	-0.936	-0.951	36.375	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	282	GLN	0	-0.088	-0.073	32.688	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	283	VAL	0	0.021	0.024	30.125	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	284	LEU	0	-0.016	-0.002	32.659	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	285	ARG	1	0.998	1.005	35.897	0.019	0.019	0.000	0.000	0.000	0.000
241	A	286	ARG	1	0.802	0.892	32.884	0.010	0.010	0.000	0.000	0.000	0.000
242	A	287	LEU	0	-0.021	-0.014	38.791	0.002	0.002	0.000	0.000	0.000	0.000
243	A	288	LEU	0	0.016	0.016	41.602	0.002	0.002	0.000	0.000	0.000	0.000
244	A	289	PRO	0	0.005	-0.005	42.258	0.000	0.000	0.000	0.000	0.000	0.000
245	A	290	GLU	-1	-0.819	-0.915	40.037	0.009	0.009	0.000	0.000	0.000	0.000
246	A	291	GLY	0	-0.068	-0.024	43.402	0.001	0.001	0.000	0.000	0.000	0.000
247	A	292	ASP	-1	-0.849	-0.939	43.568	0.017	0.017	0.000	0.000	0.000	0.000
248	A	293	ALA	0	-0.040	0.000	40.008	0.001	0.001	0.000	0.000	0.000	0.000
249	A	294	PHE	0	0.105	0.029	35.089	0.002	0.002	0.000	0.000	0.000	0.000
250	A	295	SER	0	0.021	0.000	38.735	0.001	0.001	0.000	0.000	0.000	0.000
251	A	296	ARG	1	0.827	0.890	37.894	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	297	ALA	0	0.031	0.027	35.168	0.003	0.003	0.000	0.000	0.000	0.000
253	A	298	ILE	0	-0.011	0.023	33.169	0.003	0.003	0.000	0.000	0.000	0.000
254	A	299	GLN	0	0.010	0.003	33.063	0.006	0.006	0.000	0.000	0.000	0.000
255	A	300	ARG	1	0.850	0.936	32.918	-0.039	-0.039	0.000	0.000	0.000	0.000
256	A	301	SER	0	-0.031	-0.039	29.726	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	302	LEU	0	-0.091	-0.035	24.102	0.004	0.004	0.000	0.000	0.000	0.000
258	A	303	LEU	0	-0.002	0.013	24.765	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	304	VAL	0	-0.008	0.001	19.153	0.011	0.011	0.000	0.000	0.000	0.000
260	A	305	SER	0	0.060	-0.015	21.158	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	306	ALA	0	-0.061	-0.016	15.881	0.021	0.021	0.000	0.000	0.000	0.000
262	A	307	ASP	-1	-0.751	-0.899	17.681	0.041	0.041	0.000	0.000	0.000	0.000
263	A	308	ASN	0	-0.071	-0.059	13.869	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	309	ALA	0	-0.014	0.010	15.641	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	310	HIS	0	0.053	0.025	15.817	0.003	0.003	0.000	0.000	0.000	0.000
266	A	311	GLY	0	0.023	0.018	15.742	0.019	0.019	0.000	0.000	0.000	0.000
267	A	312	VAL	0	-0.051	-0.046	16.805	-0.025	-0.025	0.000	0.000	0.000	0.000
268	A	313	HIS	0	0.059	0.044	17.371	0.029	0.029	0.000	0.000	0.000	0.000
269	A	314	PRO	0	-0.021	-0.011	16.759	0.002	0.002	0.000	0.000	0.000	0.000
270	A	315	ASN	0	-0.041	-0.027	19.527	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	316	TYR	0	-0.009	-0.005	22.032	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	317	ALA	0	0.055	0.022	22.743	0.006	0.006	0.000	0.000	0.000	0.000
273	A	318	ASP	-1	-0.851	-0.895	23.760	0.100	0.100	0.000	0.000	0.000	0.000
274	A	319	ARG	1	0.828	0.880	23.798	-0.094	-0.094	0.000	0.000	0.000	0.000
275	A	320	HIS	0	-0.016	0.003	20.629	0.000	0.000	0.000	0.000	0.000	0.000
276	A	321	ASP	-1	-0.890	-0.967	24.053	0.133	0.133	0.000	0.000	0.000	0.000
277	A	322	ALA	0	-0.014	-0.009	24.093	0.007	0.007	0.000	0.000	0.000	0.000
278	A	323	ASN	0	-0.062	-0.013	20.955	0.018	0.018	0.000	0.000	0.000	0.000
279	A	324	HIS	0	0.040	0.006	16.811	-0.020	-0.020	0.000	0.000	0.000	0.000
280	A	325	GLY	0	0.026	0.005	14.796	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	326	PRO	0	-0.021	0.011	12.249	-0.043	-0.043	0.000	0.000	0.000	0.000
282	A	327	ALA	0	0.056	0.016	9.129	0.044	0.044	0.000	0.000	0.000	0.000
283	A	328	LEU	0	-0.064	-0.041	4.737	-0.037	0.110	-0.001	-0.005	-0.140	0.000
284	A	329	ASN	0	-0.100	-0.051	6.316	0.371	0.371	0.000	0.000	0.000	0.000
285	A	330	GLY	0	0.082	0.039	8.479	-0.082	-0.082	0.000	0.000	0.000	0.000
286	A	331	GLY	0	0.027	0.007	10.302	-0.047	-0.047	0.000	0.000	0.000	0.000
287	A	332	PRO	0	-0.066	-0.029	13.258	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	333	VAL	0	0.015	-0.005	16.038	-0.037	-0.037	0.000	0.000	0.000	0.000
289	A	334	ILE	0	0.014	0.023	18.776	0.006	0.006	0.000	0.000	0.000	0.000
290	A	335	LYS	1	0.827	0.906	21.610	-0.185	-0.185	0.000	0.000	0.000	0.000
291	A	336	ILE	0	0.043	0.027	25.196	0.002	0.002	0.000	0.000	0.000	0.000
292	A	337	ASN	0	-0.039	-0.039	28.088	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	338	SER	0	0.048	0.025	31.779	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	339	ASN	0	0.003	-0.002	32.969	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	340	GLN	0	-0.003	0.004	26.881	0.003	0.003	0.000	0.000	0.000	0.000
296	A	341	ARG	1	0.785	0.894	30.893	-0.070	-0.070	0.000	0.000	0.000	0.000
297	A	342	TYR	0	0.127	0.071	23.458	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	343	ALA	0	0.036	0.019	26.933	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	344	THR	0	0.015	0.008	23.696	0.004	0.004	0.000	0.000	0.000	0.000
300	A	345	ASN	0	0.005	0.015	26.552	0.006	0.006	0.000	0.000	0.000	0.000
301	A	346	SER	0	0.025	-0.004	27.616	0.010	0.010	0.000	0.000	0.000	0.000
302	A	347	GLU	-1	-0.909	-0.951	28.106	0.086	0.086	0.000	0.000	0.000	0.000
303	A	348	THR	0	-0.031	-0.017	24.747	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	349	ALA	0	0.028	0.005	23.149	0.009	0.009	0.000	0.000	0.000	0.000
305	A	350	GLY	0	-0.043	-0.020	22.708	0.017	0.017	0.000	0.000	0.000	0.000
306	A	351	PHE	0	-0.006	-0.011	24.168	0.007	0.007	0.000	0.000	0.000	0.000
307	A	352	PHE	0	0.037	0.020	16.235	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	353	ARG	1	0.992	0.993	18.842	-0.223	-0.223	0.000	0.000	0.000	0.000
309	A	354	HIS	0	0.012	0.003	19.164	0.038	0.038	0.000	0.000	0.000	0.000
310	A	355	LEU	0	0.014	0.018	18.168	0.008	0.008	0.000	0.000	0.000	0.000
311	A	356	CYS	0	0.001	0.010	14.202	0.014	0.014	0.000	0.000	0.000	0.000
312	A	357	GLN	0	-0.065	-0.033	15.449	0.041	0.041	0.000	0.000	0.000	0.000
313	A	358	ASP	-1	-0.973	-0.975	17.456	0.199	0.199	0.000	0.000	0.000	0.000
314	A	359	SER	0	-0.010	0.001	14.653	-0.020	-0.020	0.000	0.000	0.000	0.000
315	A	360	GLU	-1	-0.934	-0.962	11.913	0.558	0.558	0.000	0.000	0.000	0.000
316	A	361	VAL	0	-0.023	0.001	12.621	0.013	0.013	0.000	0.000	0.000	0.000
317	A	362	PRO	0	0.027	0.013	9.645	0.052	0.052	0.000	0.000	0.000	0.000
318	A	363	VAL	0	-0.002	-0.010	12.178	0.003	0.003	0.000	0.000	0.000	0.000
319	A	364	GLN	0	0.027	0.009	12.191	0.000	0.000	0.000	0.000	0.000	0.000
320	A	365	SER	0	-0.090	-0.056	16.305	-0.042	-0.042	0.000	0.000	0.000	0.000
321	A	366	PHE	0	-0.004	0.004	19.476	0.004	0.004	0.000	0.000	0.000	0.000
322	A	367	VAL	0	0.045	0.025	19.599	0.014	0.014	0.000	0.000	0.000	0.000
323	A	368	THR	0	-0.005	0.009	21.782	-0.010	-0.010	0.000	0.000	0.000	0.000
324	A	369	ARG	1	0.846	0.906	25.450	-0.085	-0.085	0.000	0.000	0.000	0.000
325	A	370	SER	0	-0.043	-0.024	28.384	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	371	ASP	-1	-0.882	-0.912	31.826	0.075	0.075	0.000	0.000	0.000	0.000
327	A	372	MET	0	-0.035	-0.008	26.509	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	373	GLY	0	0.041	0.032	28.109	0.002	0.002	0.000	0.000	0.000	0.000
329	A	374	CYS	0	-0.057	-0.045	28.519	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	375	GLY	0	0.028	0.007	28.651	0.000	0.000	0.000	0.000	0.000	0.000
331	A	376	SER	0	0.031	0.017	24.869	0.007	0.007	0.000	0.000	0.000	0.000
332	A	377	THR	0	0.003	0.012	26.857	0.006	0.006	0.000	0.000	0.000	0.000
333	A	378	ILE	0	-0.017	-0.001	22.548	-0.009	-0.009	0.000	0.000	0.000	0.000
334	A	379	GLY	0	0.086	0.036	25.116	0.004	0.004	0.000	0.000	0.000	0.000
335	A	380	PRO	0	-0.055	-0.041	23.976	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	381	ILE	0	-0.033	-0.010	26.499	0.009	0.009	0.000	0.000	0.000	0.000
337	A	382	THR	0	0.050	0.037	29.445	0.002	0.002	0.000	0.000	0.000	0.000
338	A	383	ALA	0	0.056	0.035	28.609	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	384	SER	0	-0.063	-0.034	30.153	0.002	0.002	0.000	0.000	0.000	0.000
340	A	385	GLN	0	0.009	-0.004	31.729	0.002	0.002	0.000	0.000	0.000	0.000
341	A	386	VAL	0	-0.051	0.002	32.159	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	387	GLY	0	0.013	0.008	33.838	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	388	VAL	0	-0.064	-0.029	29.141	0.001	0.001	0.000	0.000	0.000	0.000
344	A	389	ARG	1	0.815	0.914	29.040	-0.063	-0.063	0.000	0.000	0.000	0.000
345	A	390	THR	0	0.062	0.008	25.158	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	391	VAL	0	-0.016	-0.031	20.527	0.005	0.005	0.000	0.000	0.000	0.000
347	A	392	ASP	-1	-0.811	-0.876	21.874	0.086	0.086	0.000	0.000	0.000	0.000
348	A	393	ILE	0	-0.035	-0.014	15.641	0.021	0.021	0.000	0.000	0.000	0.000
349	A	394	GLY	0	0.063	0.035	15.772	-0.027	-0.027	0.000	0.000	0.000	0.000
350	A	395	LEU	0	-0.044	-0.031	9.290	0.046	0.046	0.000	0.000	0.000	0.000
351	A	396	PRO	0	-0.021	0.001	10.490	-0.052	-0.052	0.000	0.000	0.000	0.000
352	A	397	THR	0	-0.079	-0.039	11.458	-0.028	-0.028	0.000	0.000	0.000	0.000
353	A	398	PHE	0	0.030	0.005	13.983	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	399	ALA	0	-0.049	-0.020	16.465	-0.017	-0.017	0.000	0.000	0.000	0.000
355	A	400	MET	0	0.058	0.043	17.606	-0.023	-0.023	0.000	0.000	0.000	0.000
356	A	401	HIS	0	-0.025	-0.039	20.000	-0.009	-0.009	0.000	0.000	0.000	0.000
357	A	402	SER	0	0.056	0.034	20.961	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	403	ILE	0	-0.032	-0.026	19.831	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	404	ARG	1	0.812	0.895	14.037	0.240	0.240	0.000	0.000	0.000	0.000
360	A	405	GLU	-1	-0.935	-0.954	15.048	-0.052	-0.052	0.000	0.000	0.000	0.000
361	A	406	LEU	0	0.008	0.016	11.467	0.027	0.027	0.000	0.000	0.000	0.000
362	A	407	ALA	0	0.083	0.031	10.573	0.007	0.007	0.000	0.000	0.000	0.000
363	A	408	GLY	0	0.005	0.013	7.100	-0.121	-0.121	0.000	0.000	0.000	0.000
364	A	409	SER	0	-0.066	-0.020	2.180	-1.439	-0.467	1.678	-1.058	-1.592	0.005
365	A	410	HIS	0	0.026	-0.009	2.013	4.362	-7.950	31.132	-8.120	-10.699	-0.035
366	A	411	ASP	-1	-0.708	-0.849	2.685	6.115	0.467	0.101	5.951	-0.405	-0.001
367	A	412	LEU	0	0.031	0.007	3.530	-0.362	-0.035	0.015	-0.058	-0.283	0.000
368	A	413	ALA	0	-0.020	-0.010	3.404	-0.402	-0.153	0.017	-0.063	-0.204	0.000
369	A	414	HIS	0	-0.026	-0.018	5.361	-0.244	-0.194	-0.001	-0.001	-0.047	0.000
370	A	415	LEU	0	-0.036	-0.009	8.288	-0.092	-0.092	0.000	0.000	0.000	0.000
371	A	416	VAL	0	0.028	0.004	7.978	-0.061	-0.061	0.000	0.000	0.000	0.000
372	A	417	LYS	1	0.927	0.955	9.811	-0.527	-0.527	0.000	0.000	0.000	0.000
373	A	418	VAL	0	0.027	0.022	11.842	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	419	LEU	0	0.019	-0.013	14.062	-0.031	-0.031	0.000	0.000	0.000	0.000
375	A	420	GLY	0	0.043	0.024	14.623	-0.028	-0.028	0.000	0.000	0.000	0.000
376	A	421	ALA	0	-0.007	0.002	16.120	-0.016	-0.016	0.000	0.000	0.000	0.000
377	A	422	PHE	0	-0.050	-0.021	17.931	-0.008	-0.008	0.000	0.000	0.000	0.000
378	A	423	TYR	0	-0.005	-0.020	18.986	-0.013	-0.013	0.000	0.000	0.000	0.000
379	A	424	ALA	0	0.052	0.028	21.165	-0.013	-0.013	0.000	0.000	0.000	0.000
380	A	425	SER	0	-0.044	-0.002	23.206	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	426	SER	0	-0.035	-0.011	24.988	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:LEU)