FMO DATABASE

FMODB ID: 7G91K

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	OptAll
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	-5928756.78657
FMO2-HF: Nuclear repulsion	5784521.378674
FMO2-HF: Total energy	-144235.407895
FMO2-MP2: Total energy	-144657.484595

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.
-13.826	-5.171	16.479	-6.279	-18.853	-0.051

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 : 0.023 / q_NPA : 0.025

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	-0.833	-0.934	2.597	-8.467	-4.054	3.526	-2.597	-5.342	-0.022
4	A	12	PHE	0	-0.010	0.004	3.167	0.706	0.307	0.052	0.618	-0.272	0.000
5	A	13	LEU	0	0.040	0.012	4.172	-0.060	0.137	-0.001	-0.015	-0.181	0.000
6	A	14	LYN	0	0.049	0.059	3.041	-0.345	0.258	0.058	-0.120	-0.541	0.001
7	A	15	ALA	0	-0.013	-0.019	5.205	0.163	0.197	-0.001	0.000	-0.033	0.000
8	A	16	SER	0	0.003	0.011	8.187	0.142	0.142	0.000	0.000	0.000	0.000
9	A	17	PRO	0	-0.002	-0.007	7.992	0.079	0.079	0.000	0.000	0.000	0.000
10	A	18	THR	0	-0.026	-0.012	8.310	0.083	0.083	0.000	0.000	0.000	0.000
11	A	19	PRO	0	-0.011	-0.018	11.023	0.064	0.064	0.000	0.000	0.000	0.000
12	A	20	PHE	0	0.018	0.031	13.523	0.038	0.038	0.000	0.000	0.000	0.000
13	A	21	HIS	0	0.066	0.017	11.947	0.001	0.001	0.000	0.000	0.000	0.000
14	A	22	ALA	0	-0.061	-0.023	15.704	0.032	0.032	0.000	0.000	0.000	0.000
15	A	23	THR	0	-0.104	-0.062	17.982	0.027	0.027	0.000	0.000	0.000	0.000
16	A	24	ALA	0	0.037	0.014	17.632	0.021	0.021	0.000	0.000	0.000	0.000
17	A	25	SER	0	-0.024	-0.006	19.731	0.005	0.005	0.000	0.000	0.000	0.000
18	A	26	LEU	0	0.039	0.011	20.956	0.011	0.011	0.000	0.000	0.000	0.000
19	A	27	ALA	0	0.088	0.064	23.037	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	28	ARG	1	0.886	0.926	24.028	0.066	0.066	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.772	0.886	23.353	0.143	0.143	0.000	0.000	0.000	0.000
22	A	30	LEU	0	-0.006	-0.004	18.153	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.752	-0.876	21.333	-0.097	-0.097	0.000	0.000	0.000	0.000
24	A	32	ALA	0	-0.020	-0.020	24.079	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	33	ALA	0	-0.052	-0.023	19.262	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	34	GLY	0	0.010	0.012	19.943	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	35	TYR	0	0.035	0.000	20.935	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.879	0.949	23.100	0.164	0.164	0.000	0.000	0.000	0.000
29	A	37	ARG	1	0.896	0.956	16.894	0.191	0.191	0.000	0.000	0.000	0.000
30	A	38	LEU	0	-0.076	-0.028	20.638	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	39	ASP	-1	-0.921	-0.971	22.441	-0.128	-0.128	0.000	0.000	0.000	0.000
32	A	40	GLU	-1	-0.829	-0.861	24.242	-0.106	-0.106	0.000	0.000	0.000	0.000
33	A	49	GLY	0	-0.007	-0.010	31.790	0.002	0.002	0.000	0.000	0.000	0.000
34	A	50	GLY	0	-0.041	-0.027	31.103	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	51	ARG	1	0.834	0.861	26.518	0.087	0.087	0.000	0.000	0.000	0.000
36	A	52	TYR	0	-0.003	0.017	27.925	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	53	TYR	0	0.013	0.013	26.527	0.005	0.005	0.000	0.000	0.000	0.000
38	A	54	VAL	0	-0.060	-0.033	29.014	0.003	0.003	0.000	0.000	0.000	0.000
39	A	55	THR	0	0.059	0.028	28.045	0.000	0.000	0.000	0.000	0.000	0.000
40	A	56	ARG	1	0.715	0.802	30.088	0.047	0.047	0.000	0.000	0.000	0.000
41	A	57	ASN	0	-0.048	-0.043	31.950	0.004	0.004	0.000	0.000	0.000	0.000
42	A	58	ASP	-1	-0.924	-0.944	29.747	-0.076	-0.076	0.000	0.000	0.000	0.000
43	A	59	SER	0	-0.014	-0.032	27.364	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	60	SER	0	-0.103	-0.078	27.467	0.008	0.008	0.000	0.000	0.000	0.000
45	A	61	LEU	0	0.008	0.030	22.896	0.005	0.005	0.000	0.000	0.000	0.000
46	A	62	ILE	0	-0.011	0.012	25.241	0.001	0.001	0.000	0.000	0.000	0.000
47	A	63	ALA	0	0.018	-0.004	23.939	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	64	ILE	0	-0.059	-0.038	25.578	0.006	0.006	0.000	0.000	0.000	0.000
49	A	65	ARG	1	0.838	0.908	21.245	0.090	0.090	0.000	0.000	0.000	0.000
50	A	66	LEU	0	-0.101	-0.055	26.973	0.008	0.008	0.000	0.000	0.000	0.000
51	A	67	GLY	0	0.114	0.060	29.135	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	68	ARG	1	0.909	0.928	30.359	0.028	0.028	0.000	0.000	0.000	0.000
53	A	69	ARG	1	0.864	0.926	33.772	0.036	0.036	0.000	0.000	0.000	0.000
54	A	70	SER	0	0.122	0.043	32.533	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	71	PRO	0	-0.103	-0.040	33.272	0.000	0.000	0.000	0.000	0.000	0.000
56	A	72	LEU	0	0.022	0.018	36.356	0.002	0.002	0.000	0.000	0.000	0.000
57	A	73	GLU	-1	-0.787	-0.886	36.290	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	74	SER	0	-0.043	-0.022	31.219	0.003	0.003	0.000	0.000	0.000	0.000
59	A	75	GLY	0	0.003	0.033	31.252	0.001	0.001	0.000	0.000	0.000	0.000
60	A	76	PHE	0	0.032	0.006	28.420	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	77	ARG	1	0.829	0.908	23.710	0.009	0.009	0.000	0.000	0.000	0.000
62	A	78	LEU	0	-0.001	-0.006	24.083	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	79	VAL	0	-0.064	-0.030	18.045	0.011	0.011	0.000	0.000	0.000	0.000
64	A	80	GLY	0	0.062	0.032	20.692	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	81	ALA	0	-0.013	0.000	18.219	0.012	0.012	0.000	0.000	0.000	0.000
66	A	82	HIS	0	0.012	0.008	20.285	0.007	0.007	0.000	0.000	0.000	0.000
67	A	83	THR	0	-0.015	-0.023	20.366	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	84	ASP	-1	-0.843	-0.902	21.565	-0.070	-0.070	0.000	0.000	0.000	0.000
69	A	85	SER	0	0.031	-0.009	20.090	0.005	0.005	0.000	0.000	0.000	0.000
70	A	86	PRO	0	-0.027	-0.011	22.354	0.000	0.000	0.000	0.000	0.000	0.000
71	A	87	CYS	0	-0.041	-0.005	24.068	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	88	LEU	0	-0.031	-0.022	26.446	0.008	0.008	0.000	0.000	0.000	0.000
73	A	89	ARG	1	0.905	0.948	29.832	0.053	0.053	0.000	0.000	0.000	0.000
74	A	90	VAL	0	-0.038	-0.032	31.877	0.005	0.005	0.000	0.000	0.000	0.000
75	A	91	LYS	1	0.850	0.931	34.595	0.030	0.030	0.000	0.000	0.000	0.000
76	A	92	PRO	0	0.005	-0.015	38.157	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	93	ASN	0	0.025	-0.001	40.399	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	94	PRO	0	-0.062	0.012	38.396	0.003	0.003	0.000	0.000	0.000	0.000
79	A	95	GLU	-1	-0.801	-0.923	41.215	-0.043	-0.043	0.000	0.000	0.000	0.000
80	A	96	ILE	0	-0.049	-0.023	40.608	0.003	0.003	0.000	0.000	0.000	0.000
81	A	97	ALA	0	0.025	0.023	42.927	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	98	ARG	1	0.935	0.953	43.976	0.024	0.024	0.000	0.000	0.000	0.000
83	A	99	ASN	0	-0.043	-0.032	44.834	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	100	GLY	0	0.043	0.036	46.382	0.000	0.000	0.000	0.000	0.000	0.000
85	A	101	PHE	0	-0.022	-0.017	40.920	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	102	LEU	0	-0.001	0.008	40.705	0.002	0.002	0.000	0.000	0.000	0.000
87	A	103	GLN	0	-0.026	-0.030	38.050	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	104	LEU	0	0.052	0.039	35.563	0.001	0.001	0.000	0.000	0.000	0.000
89	A	105	GLY	0	-0.013	-0.022	36.771	0.000	0.000	0.000	0.000	0.000	0.000
90	A	106	VAL	0	0.001	-0.004	33.088	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	107	GLU	-1	-0.933	-0.978	34.149	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	108	VAL	0	-0.028	-0.022	30.902	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	109	TYR	0	-0.052	-0.041	26.564	0.005	0.005	0.000	0.000	0.000	0.000
94	A	110	GLY	0	0.094	0.052	28.136	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	111	GLY	0	-0.050	-0.036	26.689	0.007	0.007	0.000	0.000	0.000	0.000
96	A	112	ALA	0	-0.021	-0.021	27.757	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	113	LEU	0	-0.010	0.004	23.550	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	114	PHE	0	0.017	0.000	26.565	0.001	0.001	0.000	0.000	0.000	0.000
99	A	115	ALA	0	0.017	0.015	23.772	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	116	PRO	0	0.111	0.062	24.402	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	117	TRP	0	-0.073	-0.027	26.329	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	118	PHE	0	-0.028	-0.025	26.763	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	119	ASP	-1	-0.741	-0.844	22.626	-0.109	-0.109	0.000	0.000	0.000	0.000
104	A	120	ARG	1	0.890	0.944	23.021	0.118	0.118	0.000	0.000	0.000	0.000
105	A	121	ASP	-1	-0.790	-0.864	25.213	-0.082	-0.082	0.000	0.000	0.000	0.000
106	A	122	LEU	0	0.006	0.008	25.363	0.000	0.000	0.000	0.000	0.000	0.000
107	A	123	SER	0	-0.008	-0.003	27.340	0.000	0.000	0.000	0.000	0.000	0.000
108	A	124	LEU	0	-0.067	-0.017	24.556	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	125	ALA	0	0.047	0.034	29.087	0.005	0.005	0.000	0.000	0.000	0.000
110	A	126	GLY	0	0.015	-0.009	30.007	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	127	ARG	1	0.797	0.889	32.703	0.067	0.067	0.000	0.000	0.000	0.000
112	A	128	VAL	0	0.010	0.000	35.908	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	129	THR	0	0.019	0.019	38.986	0.000	0.000	0.000	0.000	0.000	0.000
114	A	130	PHE	0	0.104	0.044	41.865	0.002	0.002	0.000	0.000	0.000	0.000
115	A	131	ARG	1	0.793	0.875	44.496	0.045	0.045	0.000	0.000	0.000	0.000
116	A	132	ALA	0	0.022	0.019	44.126	0.000	0.000	0.000	0.000	0.000	0.000
117	A	133	ASN	0	0.007	0.013	39.687	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	134	GLY	0	0.065	0.044	37.056	0.001	0.001	0.000	0.000	0.000	0.000
119	A	135	LYS	1	0.859	0.921	34.405	0.068	0.068	0.000	0.000	0.000	0.000
120	A	136	LEU	0	0.002	-0.002	28.058	0.002	0.002	0.000	0.000	0.000	0.000
121	A	137	GLU	-1	-0.803	-0.866	29.873	-0.109	-0.109	0.000	0.000	0.000	0.000
122	A	138	SER	0	-0.040	-0.031	25.907	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	139	ARG	1	0.918	0.960	20.220	0.180	0.180	0.000	0.000	0.000	0.000
124	A	140	LEU	0	0.007	0.021	26.155	0.004	0.004	0.000	0.000	0.000	0.000
125	A	141	VAL	0	-0.068	-0.060	26.446	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	142	ASP	-1	-0.862	-0.926	28.450	-0.086	-0.086	0.000	0.000	0.000	0.000
127	A	143	PHE	0	0.039	0.017	30.373	0.006	0.006	0.000	0.000	0.000	0.000
128	A	144	ARG	1	0.771	0.879	27.093	0.067	0.067	0.000	0.000	0.000	0.000
129	A	145	LYS	1	0.816	0.891	27.786	0.065	0.065	0.000	0.000	0.000	0.000
130	A	146	ALA	0	-0.006	0.001	31.431	0.001	0.001	0.000	0.000	0.000	0.000
131	A	147	ILE	0	0.035	0.023	32.299	0.002	0.002	0.000	0.000	0.000	0.000
132	A	148	ALA	0	-0.024	-0.009	35.022	0.000	0.000	0.000	0.000	0.000	0.000
133	A	149	VAL	0	0.018	-0.008	34.585	0.001	0.001	0.000	0.000	0.000	0.000
134	A	150	ILE	0	0.041	0.015	37.535	0.003	0.003	0.000	0.000	0.000	0.000
135	A	151	PRO	0	-0.032	-0.006	40.439	0.002	0.002	0.000	0.000	0.000	0.000
136	A	152	ASN	0	-0.023	-0.017	41.541	0.002	0.002	0.000	0.000	0.000	0.000
137	A	153	LEU	0	-0.001	0.011	38.991	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	154	ASN	0	-0.004	0.005	35.697	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	166	PRO	0	-0.024	-0.038	38.678	0.001	0.001	0.000	0.000	0.000	0.000
140	A	167	ILE	0	-0.001	0.018	36.149	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	168	ASN	0	0.005	0.001	33.257	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	169	ALA	0	0.008	0.007	36.174	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	170	GLN	0	0.037	0.019	37.692	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	171	ASN	0	-0.081	-0.053	38.098	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	172	GLU	-1	-0.894	-0.955	36.245	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	173	LEU	0	0.059	0.027	31.585	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	174	PRO	0	-0.024	-0.010	33.692	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	175	PRO	0	0.045	0.040	31.911	0.002	0.002	0.000	0.000	0.000	0.000
149	A	176	ILE	0	-0.065	-0.024	34.270	0.002	0.002	0.000	0.000	0.000	0.000
150	A	177	ILE	0	0.010	0.006	34.673	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	178	ALA	0	0.002	0.008	36.482	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	179	GLN	0	-0.030	-0.038	39.619	0.004	0.004	0.000	0.000	0.000	0.000
153	A	180	LEU	0	0.017	0.015	42.218	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	181	ALA	0	-0.016	0.019	45.719	0.001	0.001	0.000	0.000	0.000	0.000
155	A	182	PRO	0	-0.034	-0.026	49.283	0.000	0.000	0.000	0.000	0.000	0.000
156	A	183	GLY	0	0.030	-0.005	49.848	0.000	0.000	0.000	0.000	0.000	0.000
157	A	184	GLU	-1	-0.995	-0.970	50.806	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	203	THR	0	-0.087	-0.073	31.886	0.003	0.003	0.000	0.000	0.000	0.000
159	A	204	ALA	0	-0.061	-0.045	34.675	0.000	0.000	0.000	0.000	0.000	0.000
160	A	205	ASP	-1	-0.827	-0.896	36.145	-0.069	-0.069	0.000	0.000	0.000	0.000
161	A	206	VAL	0	-0.069	-0.029	38.247	0.002	0.002	0.000	0.000	0.000	0.000
162	A	207	VAL	0	-0.030	-0.019	39.640	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	208	LEU	0	0.016	0.009	38.141	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	209	ASP	-1	-0.854	-0.929	39.351	-0.051	-0.051	0.000	0.000	0.000	0.000
165	A	210	TYR	0	-0.026	-0.002	40.903	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	211	GLU	-1	-0.904	-0.952	40.281	-0.045	-0.045	0.000	0.000	0.000	0.000
167	A	212	LEU	0	0.011	0.014	36.954	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	213	SER	0	-0.019	-0.010	35.146	0.000	0.000	0.000	0.000	0.000	0.000
169	A	214	PHE	0	-0.039	-0.008	31.842	0.003	0.003	0.000	0.000	0.000	0.000
170	A	215	TYR	0	0.012	-0.001	32.194	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	216	ASP	-1	-0.754	-0.839	27.845	-0.064	-0.064	0.000	0.000	0.000	0.000
172	A	217	THR	0	-0.029	-0.031	27.998	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	218	GLN	0	0.024	0.007	21.608	0.010	0.010	0.000	0.000	0.000	0.000
174	A	219	SER	0	-0.009	-0.029	20.841	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	220	ALA	0	0.019	0.017	21.065	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	221	ALA	0	-0.058	-0.032	19.072	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	222	VAL	0	0.040	0.030	14.356	0.002	0.002	0.000	0.000	0.000	0.000
178	A	223	VAL	0	0.029	0.036	9.952	0.016	0.016	0.000	0.000	0.000	0.000
179	A	224	GLY	0	-0.002	-0.007	10.325	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	225	LEU	0	0.004	0.004	4.673	-0.028	0.059	-0.001	-0.004	-0.082	0.000
181	A	226	ASN	0	-0.055	-0.041	7.574	0.122	0.122	0.000	0.000	0.000	0.000
182	A	227	ASP	-1	-0.888	-0.952	8.043	0.261	0.261	0.000	0.000	0.000	0.000
183	A	228	GLU	-1	-0.970	-0.981	10.542	0.265	0.265	0.000	0.000	0.000	0.000
184	A	229	PHE	0	-0.060	-0.032	6.801	0.092	0.092	0.000	0.000	0.000	0.000
185	A	230	ILE	0	0.014	0.011	2.288	-1.677	-0.300	1.724	-0.774	-2.327	0.002
186	A	231	ALA	0	-0.004	-0.003	3.814	-0.727	-0.144	0.007	-0.160	-0.429	-0.001
187	A	232	GLY	0	0.084	0.040	5.982	-0.083	-0.083	0.000	0.000	0.000	0.000
188	A	233	ALA	0	-0.084	-0.031	6.621	-0.223	-0.223	0.000	0.000	0.000	0.000
189	A	234	ARG	1	0.838	0.893	7.233	0.682	0.682	0.000	0.000	0.000	0.000
190	A	235	LEU	0	-0.057	-0.041	11.045	0.031	0.031	0.000	0.000	0.000	0.000
191	A	236	ASP	-1	-0.701	-0.819	14.704	-0.146	-0.146	0.000	0.000	0.000	0.000
192	A	237	ASN	0	-0.048	-0.052	12.276	-0.039	-0.039	0.000	0.000	0.000	0.000
193	A	238	LEU	0	0.006	0.026	14.529	0.016	0.016	0.000	0.000	0.000	0.000
194	A	239	LEU	0	-0.008	0.021	16.728	0.003	0.003	0.000	0.000	0.000	0.000
195	A	240	SER	0	0.048	-0.003	16.683	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	241	CYS	0	-0.075	-0.016	11.704	-0.048	-0.048	0.000	0.000	0.000	0.000
197	A	242	HIS	0	0.008	0.012	12.886	-0.031	-0.031	0.000	0.000	0.000	0.000
198	A	243	ALA	0	0.086	0.050	14.512	0.000	0.000	0.000	0.000	0.000	0.000
199	A	244	GLY	0	-0.029	-0.036	14.998	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	245	LEU	0	-0.040	-0.022	9.059	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	246	GLU	-1	-0.742	-0.867	12.844	-0.068	-0.068	0.000	0.000	0.000	0.000
202	A	247	ALA	0	0.029	0.005	15.955	0.008	0.008	0.000	0.000	0.000	0.000
203	A	248	LEU	0	-0.038	-0.004	11.949	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	249	LEU	0	0.074	0.036	12.223	0.008	0.008	0.000	0.000	0.000	0.000
205	A	250	ASN	0	-0.077	-0.035	15.831	0.021	0.021	0.000	0.000	0.000	0.000
206	A	251	ALA	0	-0.062	-0.043	18.198	0.007	0.007	0.000	0.000	0.000	0.000
207	A	252	GLU	-1	-0.941	-0.962	13.706	-0.259	-0.259	0.000	0.000	0.000	0.000
208	A	253	GLY	0	-0.017	0.011	16.638	0.010	0.010	0.000	0.000	0.000	0.000
209	A	254	ASP	-1	-0.911	-0.952	18.277	-0.067	-0.067	0.000	0.000	0.000	0.000
210	A	255	GLU	-1	-0.843	-0.911	21.473	-0.085	-0.085	0.000	0.000	0.000	0.000
211	A	256	ASN	0	-0.076	-0.039	23.600	0.014	0.014	0.000	0.000	0.000	0.000
212	A	257	CYS	0	-0.055	-0.030	25.597	0.004	0.004	0.000	0.000	0.000	0.000
213	A	258	ILE	0	-0.119	-0.047	27.639	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	259	LEU	0	0.019	0.021	22.063	0.008	0.008	0.000	0.000	0.000	0.000
215	A	260	VAL	0	-0.035	-0.032	24.379	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	261	CYS	0	-0.020	-0.004	20.463	0.000	0.000	0.000	0.000	0.000	0.000
217	A	262	THR	0	-0.066	-0.038	22.436	0.003	0.003	0.000	0.000	0.000	0.000
218	A	263	ASP	-1	-0.791	-0.896	20.659	-0.111	-0.111	0.000	0.000	0.000	0.000
219	A	264	HIS	0	-0.062	-0.047	23.419	0.007	0.007	0.000	0.000	0.000	0.000
220	A	265	GLU	-1	-0.729	-0.820	24.794	-0.078	-0.078	0.000	0.000	0.000	0.000
221	A	266	GLU	-1	-0.811	-0.897	27.124	-0.035	-0.035	0.000	0.000	0.000	0.000
222	A	267	VAL	0	0.023	0.016	24.975	0.007	0.007	0.000	0.000	0.000	0.000
223	A	268	GLY	0	-0.065	-0.009	26.170	0.007	0.007	0.000	0.000	0.000	0.000
224	A	269	SER	0	-0.108	-0.070	26.765	0.003	0.003	0.000	0.000	0.000	0.000
225	A	270	CYS	0	-0.073	-0.053	30.629	0.006	0.006	0.000	0.000	0.000	0.000
226	A	271	SER	0	0.013	0.011	29.568	0.002	0.002	0.000	0.000	0.000	0.000
227	A	272	HIS	0	-0.002	-0.016	30.809	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	273	CYM	-1	-0.748	-0.792	33.450	-0.038	-0.038	0.000	0.000	0.000	0.000
229	A	274	GLY	0	0.014	-0.001	30.589	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	275	ALA	0	-0.017	-0.004	27.846	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	276	ASP	-1	-0.951	-0.993	29.507	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	277	GLY	0	-0.032	0.020	32.431	0.002	0.002	0.000	0.000	0.000	0.000
233	A	278	PRO	0	0.001	0.005	34.344	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	279	PHE	0	0.084	0.020	28.466	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	280	LEU	0	0.015	0.006	33.166	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	281	GLU	-1	-0.927	-0.954	36.299	-0.029	-0.029	0.000	0.000	0.000	0.000
237	A	282	GLN	0	-0.084	-0.054	32.322	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	283	VAL	0	0.039	0.024	29.779	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	284	LEU	0	-0.022	-0.002	32.310	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	285	ARG	1	0.977	0.992	35.598	0.042	0.042	0.000	0.000	0.000	0.000
241	A	286	ARG	1	0.809	0.885	32.362	0.040	0.040	0.000	0.000	0.000	0.000
242	A	287	LEU	0	-0.042	-0.015	38.520	0.002	0.002	0.000	0.000	0.000	0.000
243	A	288	LEU	0	0.032	0.025	41.218	0.001	0.001	0.000	0.000	0.000	0.000
244	A	289	PRO	0	-0.005	-0.005	41.740	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	290	GLU	-1	-0.803	-0.921	38.930	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	291	GLY	0	-0.031	-0.016	42.763	0.001	0.001	0.000	0.000	0.000	0.000
247	A	292	ASP	-1	-0.872	-0.933	43.302	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	293	ALA	0	-0.017	0.006	39.346	0.001	0.001	0.000	0.000	0.000	0.000
249	A	294	PHE	0	0.087	0.022	34.924	0.001	0.001	0.000	0.000	0.000	0.000
250	A	295	SER	0	0.014	0.011	38.607	0.001	0.001	0.000	0.000	0.000	0.000
251	A	296	ARG	1	0.772	0.856	37.943	0.005	0.005	0.000	0.000	0.000	0.000
252	A	297	ALA	0	0.049	0.026	34.574	0.002	0.002	0.000	0.000	0.000	0.000
253	A	298	ILE	0	-0.016	0.031	33.031	0.001	0.001	0.000	0.000	0.000	0.000
254	A	299	GLN	0	0.023	0.010	32.813	0.005	0.005	0.000	0.000	0.000	0.000
255	A	300	ARG	1	0.817	0.912	32.764	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	301	SER	0	-0.028	-0.038	29.436	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	302	LEU	0	-0.080	-0.023	23.659	0.006	0.006	0.000	0.000	0.000	0.000
258	A	303	LEU	0	0.024	0.028	24.259	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	304	VAL	0	-0.018	-0.012	18.723	0.012	0.012	0.000	0.000	0.000	0.000
260	A	305	SER	0	0.020	-0.019	20.628	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	306	ALA	0	-0.036	-0.014	15.430	0.013	0.013	0.000	0.000	0.000	0.000
262	A	307	ASP	-1	-0.767	-0.905	17.070	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	308	ASN	0	-0.058	-0.035	13.974	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	309	ALA	0	0.001	0.003	15.636	0.006	0.006	0.000	0.000	0.000	0.000
265	A	310	HIS	0	0.026	0.006	15.901	0.013	0.013	0.000	0.000	0.000	0.000
266	A	311	GLY	0	0.061	0.044	16.228	0.015	0.015	0.000	0.000	0.000	0.000
267	A	312	VAL	0	-0.061	-0.050	17.314	-0.022	-0.022	0.000	0.000	0.000	0.000
268	A	313	HIS	0	0.073	0.047	17.414	0.040	0.040	0.000	0.000	0.000	0.000
269	A	314	PRO	0	-0.004	-0.007	16.931	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	315	ASN	0	-0.054	-0.033	19.681	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	316	TYR	0	-0.010	-0.008	22.178	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	317	ALA	0	0.041	0.021	22.466	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	318	ASP	-1	-0.820	-0.879	23.439	0.100	0.100	0.000	0.000	0.000	0.000
274	A	319	ARG	1	0.810	0.884	23.734	-0.093	-0.093	0.000	0.000	0.000	0.000
275	A	320	HIS	0	-0.020	0.000	20.791	0.002	0.002	0.000	0.000	0.000	0.000
276	A	321	ASP	-1	-0.867	-0.952	24.854	0.117	0.117	0.000	0.000	0.000	0.000
277	A	322	ALA	0	-0.010	-0.020	24.659	0.007	0.007	0.000	0.000	0.000	0.000
278	A	323	ASN	0	-0.067	-0.018	21.741	0.017	0.017	0.000	0.000	0.000	0.000
279	A	324	HIS	0	0.055	0.014	17.483	-0.017	-0.017	0.000	0.000	0.000	0.000
280	A	325	GLY	0	0.061	0.009	15.325	0.008	0.008	0.000	0.000	0.000	0.000
281	A	326	PRO	0	-0.052	0.000	12.739	-0.050	-0.050	0.000	0.000	0.000	0.000
282	A	327	ALA	0	0.048	0.009	8.932	0.010	0.010	0.000	0.000	0.000	0.000
283	A	328	LEU	0	-0.045	-0.030	5.169	0.203	0.203	0.000	0.000	0.000	0.000
284	A	329	ASN	0	-0.091	-0.051	6.734	0.362	0.362	0.000	0.000	0.000	0.000
285	A	330	GLY	0	0.105	0.046	8.758	-0.142	-0.142	0.000	0.000	0.000	0.000
286	A	331	GLY	0	0.034	0.016	10.451	-0.015	-0.015	0.000	0.000	0.000	0.000
287	A	332	PRO	0	-0.042	-0.021	13.383	0.015	0.015	0.000	0.000	0.000	0.000
288	A	333	VAL	0	0.027	0.004	16.453	-0.033	-0.033	0.000	0.000	0.000	0.000
289	A	334	ILE	0	0.008	0.018	18.807	0.012	0.012	0.000	0.000	0.000	0.000
290	A	335	LYS	1	0.828	0.907	21.728	-0.132	-0.132	0.000	0.000	0.000	0.000
291	A	336	ILE	0	0.050	0.031	25.010	0.006	0.006	0.000	0.000	0.000	0.000
292	A	337	ASN	0	-0.025	-0.020	28.223	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	338	SER	0	0.023	0.009	31.896	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	339	ASN	0	0.019	-0.001	32.943	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	340	GLN	0	0.022	-0.003	26.780	0.006	0.006	0.000	0.000	0.000	0.000
296	A	341	ARG	1	0.781	0.899	30.339	-0.041	-0.041	0.000	0.000	0.000	0.000
297	A	342	TYR	0	0.118	0.075	22.877	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	343	ALA	0	0.045	0.038	26.517	0.003	0.003	0.000	0.000	0.000	0.000
299	A	344	THR	0	0.008	-0.003	23.689	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	345	ASN	0	0.035	0.036	26.496	0.006	0.006	0.000	0.000	0.000	0.000
301	A	346	SER	0	0.024	-0.009	27.651	0.005	0.005	0.000	0.000	0.000	0.000
302	A	347	GLU	-1	-0.867	-0.925	27.994	0.048	0.048	0.000	0.000	0.000	0.000
303	A	348	THR	0	-0.008	-0.005	24.566	0.001	0.001	0.000	0.000	0.000	0.000
304	A	349	ALA	0	0.002	-0.006	23.409	0.005	0.005	0.000	0.000	0.000	0.000
305	A	350	GLY	0	-0.039	-0.017	22.980	0.013	0.013	0.000	0.000	0.000	0.000
306	A	351	PHE	0	0.005	-0.002	23.654	0.009	0.009	0.000	0.000	0.000	0.000
307	A	352	PHE	0	0.084	0.028	16.020	0.004	0.004	0.000	0.000	0.000	0.000
308	A	353	ARG	1	0.945	0.982	18.956	-0.171	-0.171	0.000	0.000	0.000	0.000
309	A	354	HIS	0	-0.070	-0.036	19.178	0.027	0.027	0.000	0.000	0.000	0.000
310	A	355	LEU	0	0.003	0.005	17.783	0.012	0.012	0.000	0.000	0.000	0.000
311	A	356	CYS	0	0.009	0.000	14.004	0.007	0.007	0.000	0.000	0.000	0.000
312	A	357	GLN	0	-0.077	-0.038	15.182	0.034	0.034	0.000	0.000	0.000	0.000
313	A	358	ASP	-1	-0.936	-0.958	16.979	0.122	0.122	0.000	0.000	0.000	0.000
314	A	359	SER	0	-0.002	0.001	14.420	-0.017	-0.017	0.000	0.000	0.000	0.000
315	A	360	GLU	-1	-0.904	-0.939	11.226	0.347	0.347	0.000	0.000	0.000	0.000
316	A	361	VAL	0	-0.006	0.012	12.240	0.010	0.010	0.000	0.000	0.000	0.000
317	A	362	PRO	0	-0.010	-0.004	9.516	0.040	0.040	0.000	0.000	0.000	0.000
318	A	363	VAL	0	0.003	-0.012	12.134	-0.032	-0.032	0.000	0.000	0.000	0.000
319	A	364	GLN	0	0.003	0.005	12.375	0.044	0.044	0.000	0.000	0.000	0.000
320	A	365	SER	0	-0.117	-0.059	16.467	-0.041	-0.041	0.000	0.000	0.000	0.000
321	A	366	PHE	0	-0.015	-0.006	19.698	0.006	0.006	0.000	0.000	0.000	0.000
322	A	367	VAL	0	0.023	0.024	19.802	0.010	0.010	0.000	0.000	0.000	0.000
323	A	368	THR	0	-0.002	0.002	21.968	-0.010	-0.010	0.000	0.000	0.000	0.000
324	A	369	ARG	1	0.801	0.859	25.648	-0.078	-0.078	0.000	0.000	0.000	0.000
325	A	370	SER	0	-0.049	-0.023	28.668	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	371	ASP	-1	-0.873	-0.895	32.009	0.071	0.071	0.000	0.000	0.000	0.000
327	A	372	MET	0	-0.064	-0.021	26.953	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	373	GLY	0	0.074	0.035	28.923	0.007	0.007	0.000	0.000	0.000	0.000
329	A	374	CYS	0	-0.078	-0.044	28.943	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	375	GLY	0	0.043	0.020	29.110	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	376	SER	0	0.018	0.015	24.635	0.003	0.003	0.000	0.000	0.000	0.000
332	A	377	THR	0	0.012	0.006	26.481	0.005	0.005	0.000	0.000	0.000	0.000
333	A	378	ILE	0	0.002	0.012	22.453	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	379	GLY	0	0.109	0.037	24.960	0.003	0.003	0.000	0.000	0.000	0.000
335	A	380	PRO	0	-0.016	-0.014	23.016	0.003	0.003	0.000	0.000	0.000	0.000
336	A	381	ILE	0	-0.060	-0.007	26.129	0.005	0.005	0.000	0.000	0.000	0.000
337	A	382	THR	0	0.022	0.014	28.565	0.003	0.003	0.000	0.000	0.000	0.000
338	A	383	ALA	0	0.034	0.018	28.154	0.000	0.000	0.000	0.000	0.000	0.000
339	A	384	SER	0	-0.027	-0.019	29.634	0.001	0.001	0.000	0.000	0.000	0.000
340	A	385	GLN	0	-0.007	0.002	31.098	0.004	0.004	0.000	0.000	0.000	0.000
341	A	386	VAL	0	-0.070	-0.021	31.762	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	387	GLY	0	-0.009	-0.004	33.943	0.000	0.000	0.000	0.000	0.000	0.000
343	A	388	VAL	0	-0.061	-0.033	28.699	0.001	0.001	0.000	0.000	0.000	0.000
344	A	389	ARG	1	0.794	0.894	28.386	-0.025	-0.025	0.000	0.000	0.000	0.000
345	A	390	THR	0	0.070	0.024	24.337	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	391	VAL	0	-0.029	-0.036	20.156	0.009	0.009	0.000	0.000	0.000	0.000
347	A	392	ASP	-1	-0.817	-0.891	21.549	0.026	0.026	0.000	0.000	0.000	0.000
348	A	393	ILE	0	-0.043	-0.016	15.345	0.023	0.023	0.000	0.000	0.000	0.000
349	A	394	GLY	0	0.071	0.033	15.378	-0.022	-0.022	0.000	0.000	0.000	0.000
350	A	395	LEU	0	-0.061	-0.031	8.623	0.030	0.030	0.000	0.000	0.000	0.000
351	A	396	PRO	0	0.014	0.014	10.439	-0.030	-0.030	0.000	0.000	0.000	0.000
352	A	397	THR	0	-0.078	-0.035	11.530	-0.074	-0.074	0.000	0.000	0.000	0.000
353	A	398	PHE	0	0.005	-0.001	13.992	0.014	0.014	0.000	0.000	0.000	0.000
354	A	399	ALA	0	-0.021	-0.006	16.616	-0.019	-0.019	0.000	0.000	0.000	0.000
355	A	400	MET	0	0.016	0.020	17.407	-0.026	-0.026	0.000	0.000	0.000	0.000
356	A	401	HIS	0	-0.006	-0.020	19.843	0.000	0.000	0.000	0.000	0.000	0.000
357	A	402	SER	0	0.008	0.006	20.430	0.003	0.003	0.000	0.000	0.000	0.000
358	A	403	ILE	0	-0.039	-0.021	19.307	-0.010	-0.010	0.000	0.000	0.000	0.000
359	A	404	ARG	1	0.816	0.876	14.243	0.189	0.189	0.000	0.000	0.000	0.000
360	A	405	GLU	-1	-0.891	-0.917	14.893	0.015	0.015	0.000	0.000	0.000	0.000
361	A	406	LEU	0	-0.037	-0.025	11.684	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	407	ALA	0	0.061	0.026	10.295	0.026	0.026	0.000	0.000	0.000	0.000
363	A	408	GLY	0	0.034	0.016	7.158	-0.055	-0.055	0.000	0.000	0.000	0.000
364	A	409	SER	0	-0.025	-0.016	2.175	-1.394	-0.409	2.150	-1.084	-2.051	-0.005
365	A	410	HIS	0	-0.019	-0.020	2.036	-5.287	-3.095	8.813	-4.512	-6.493	-0.025
366	A	411	ASP	-1	-0.733	-0.859	3.092	2.549	0.362	0.007	2.544	-0.364	-0.001
367	A	412	LEU	0	0.032	0.001	3.415	-0.230	0.105	0.013	-0.057	-0.290	0.000
368	A	413	ALA	0	-0.023	-0.009	2.958	-0.394	-0.003	0.133	-0.113	-0.410	0.000
369	A	414	HIS	0	-0.018	-0.010	4.892	-0.163	-0.119	-0.001	-0.005	-0.038	0.000
370	A	415	LEU	0	-0.039	-0.018	7.937	-0.041	-0.041	0.000	0.000	0.000	0.000
371	A	416	VAL	0	0.023	0.010	7.496	-0.022	-0.022	0.000	0.000	0.000	0.000
372	A	417	LYS	1	0.858	0.928	9.435	-0.287	-0.287	0.000	0.000	0.000	0.000
373	A	418	VAL	0	0.028	0.011	11.738	-0.009	-0.009	0.000	0.000	0.000	0.000
374	A	419	LEU	0	0.024	0.008	13.807	-0.010	-0.010	0.000	0.000	0.000	0.000
375	A	420	GLY	0	0.055	0.025	14.414	-0.010	-0.010	0.000	0.000	0.000	0.000
376	A	421	ALA	0	0.024	0.019	15.952	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	422	PHE	0	-0.035	-0.015	18.016	0.003	0.003	0.000	0.000	0.000	0.000
378	A	423	TYR	0	-0.010	-0.003	18.897	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	424	ALA	0	0.047	0.035	20.988	-0.008	-0.008	0.000	0.000	0.000	0.000
380	A	425	SER	0	-0.036	-0.018	22.596	0.007	0.007	0.000	0.000	0.000	0.000
381	A	426	SER	0	-0.057	-0.026	24.340	-0.005	-0.005	0.000	0.000	0.000	0.000

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