FMO DATABASE

FMODB ID: 9G312

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5926671.871721
FMO2-HF: Nuclear repulsion	5782441.659518
FMO2-HF: Total energy	-144230.212202
FMO2-MP2: Total energy	-144652.817024

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.
8.631	-23.767	76.237	-13.128	-30.712	-0.054

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 : 0.005 / 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	-0.850	-0.940	2.203	-7.322	-9.100	11.113	-2.791	-6.544	-0.021
4	A	12	PHE	0	-0.035	-0.020	3.701	0.439	0.617	0.012	-0.007	-0.183	0.000
5	A	13	LEU	0	0.042	0.010	3.898	-0.050	0.130	0.000	-0.018	-0.163	0.000
6	A	14	LYN	0	0.107	0.050	3.267	-0.218	0.305	0.030	-0.090	-0.464	0.000
7	A	15	ALA	0	-0.017	-0.011	5.392	0.102	0.133	-0.001	0.000	-0.031	0.000
8	A	16	SER	0	-0.002	-0.007	8.365	0.148	0.148	0.000	0.000	0.000	0.000
9	A	17	PRO	0	-0.004	-0.011	8.362	0.068	0.068	0.000	0.000	0.000	0.000
10	A	18	THR	0	0.006	0.021	8.664	0.072	0.072	0.000	0.000	0.000	0.000
11	A	19	PRO	0	-0.015	-0.021	11.457	0.056	0.056	0.000	0.000	0.000	0.000
12	A	20	PHE	0	0.020	0.037	13.702	0.036	0.036	0.000	0.000	0.000	0.000
13	A	21	HIS	0	0.081	0.029	12.234	0.009	0.009	0.000	0.000	0.000	0.000
14	A	22	ALA	0	-0.048	-0.013	15.922	0.024	0.024	0.000	0.000	0.000	0.000
15	A	23	THR	0	-0.110	-0.068	18.047	0.021	0.021	0.000	0.000	0.000	0.000
16	A	24	ALA	0	-0.022	-0.012	17.830	0.020	0.020	0.000	0.000	0.000	0.000
17	A	25	SER	0	-0.039	-0.009	19.719	0.007	0.007	0.000	0.000	0.000	0.000
18	A	26	LEU	0	0.037	0.007	21.446	0.008	0.008	0.000	0.000	0.000	0.000
19	A	27	ALA	0	0.112	0.059	22.659	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	28	ARG	1	1.021	1.007	24.604	0.061	0.061	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.809	0.919	23.707	0.130	0.130	0.000	0.000	0.000	0.000
22	A	30	LEU	0	0.004	0.017	18.922	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.817	-0.915	21.777	-0.068	-0.068	0.000	0.000	0.000	0.000
24	A	32	ALA	0	-0.085	-0.053	24.502	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	33	ALA	0	-0.068	-0.039	19.690	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	34	GLY	0	0.030	0.023	20.440	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	35	TYR	0	-0.004	-0.019	21.576	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.902	0.961	23.045	0.154	0.154	0.000	0.000	0.000	0.000
29	A	37	ARG	1	0.916	0.990	17.125	0.140	0.140	0.000	0.000	0.000	0.000
30	A	38	LEU	0	-0.070	-0.027	20.602	0.004	0.004	0.000	0.000	0.000	0.000
31	A	39	ASP	-1	-0.911	-0.969	22.461	-0.100	-0.100	0.000	0.000	0.000	0.000
32	A	40	GLU	-1	-0.900	-0.924	23.929	-0.075	-0.075	0.000	0.000	0.000	0.000
33	A	49	GLY	0	-0.028	-0.014	31.409	0.002	0.002	0.000	0.000	0.000	0.000
34	A	50	GLY	0	-0.014	-0.025	31.478	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	51	ARG	1	0.927	0.936	26.883	0.056	0.056	0.000	0.000	0.000	0.000
36	A	52	TYR	0	-0.026	-0.007	28.039	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	53	TYR	0	0.057	0.034	27.033	0.003	0.003	0.000	0.000	0.000	0.000
38	A	54	VAL	0	-0.074	-0.029	29.042	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	55	THR	0	0.086	0.042	28.918	0.001	0.001	0.000	0.000	0.000	0.000
40	A	56	ARG	1	0.806	0.853	30.726	0.022	0.022	0.000	0.000	0.000	0.000
41	A	57	ASN	0	-0.002	0.001	32.180	0.001	0.001	0.000	0.000	0.000	0.000
42	A	58	ASP	-1	-0.962	-0.970	30.637	-0.058	-0.058	0.000	0.000	0.000	0.000
43	A	59	SER	0	-0.046	-0.039	27.709	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	60	SER	0	-0.037	-0.008	26.883	0.003	0.003	0.000	0.000	0.000	0.000
45	A	61	LEU	0	0.037	0.050	23.395	0.001	0.001	0.000	0.000	0.000	0.000
46	A	62	ILE	0	-0.018	-0.014	25.734	0.007	0.007	0.000	0.000	0.000	0.000
47	A	63	ALA	0	0.005	-0.009	23.769	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	64	ILE	0	-0.070	-0.026	25.433	0.009	0.009	0.000	0.000	0.000	0.000
49	A	65	ARG	1	0.916	0.958	21.968	0.011	0.011	0.000	0.000	0.000	0.000
50	A	66	LEU	0	-0.196	-0.064	27.533	0.008	0.008	0.000	0.000	0.000	0.000
51	A	67	GLY	0	0.081	0.034	29.842	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	68	ARG	1	0.979	0.979	30.749	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	69	ARG	1	0.897	0.906	33.726	0.004	0.004	0.000	0.000	0.000	0.000
54	A	70	SER	0	0.137	0.056	32.750	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	71	PRO	0	-0.135	-0.035	33.006	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	72	LEU	0	0.016	0.012	36.176	0.002	0.002	0.000	0.000	0.000	0.000
57	A	73	GLU	-1	-0.894	-0.950	36.707	0.025	0.025	0.000	0.000	0.000	0.000
58	A	74	SER	0	-0.043	-0.029	31.281	0.003	0.003	0.000	0.000	0.000	0.000
59	A	75	GLY	0	-0.020	0.007	31.493	0.005	0.005	0.000	0.000	0.000	0.000
60	A	76	PHE	0	0.025	-0.013	28.811	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	77	ARG	1	0.888	0.949	23.952	-0.049	-0.049	0.000	0.000	0.000	0.000
62	A	78	LEU	0	-0.002	-0.006	24.056	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	79	VAL	0	-0.035	-0.014	18.704	0.014	0.014	0.000	0.000	0.000	0.000
64	A	80	GLY	0	0.061	0.051	21.287	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	81	ALA	0	0.005	0.006	18.835	0.016	0.016	0.000	0.000	0.000	0.000
66	A	82	HIS	0	-0.015	-0.004	20.795	0.000	0.000	0.000	0.000	0.000	0.000
67	A	83	THR	0	-0.014	-0.012	20.905	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	84	ASP	-1	-0.842	-0.926	21.726	-0.046	-0.046	0.000	0.000	0.000	0.000
69	A	85	SER	0	0.002	0.000	20.900	0.008	0.008	0.000	0.000	0.000	0.000
70	A	86	PRO	0	-0.050	-0.031	22.696	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	87	CYS	0	-0.004	0.029	24.381	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	88	LEU	0	-0.016	-0.018	26.501	0.007	0.007	0.000	0.000	0.000	0.000
73	A	89	ARG	1	0.944	0.981	29.819	0.042	0.042	0.000	0.000	0.000	0.000
74	A	90	VAL	0	-0.043	-0.023	31.918	0.005	0.005	0.000	0.000	0.000	0.000
75	A	91	LYS	1	0.940	0.968	34.782	0.033	0.033	0.000	0.000	0.000	0.000
76	A	92	PRO	0	0.026	0.001	38.244	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	93	ASN	0	0.019	-0.001	40.793	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	94	PRO	0	-0.080	0.001	38.935	0.003	0.003	0.000	0.000	0.000	0.000
79	A	95	GLU	-1	-0.812	-0.930	41.340	-0.049	-0.049	0.000	0.000	0.000	0.000
80	A	96	ILE	0	-0.057	-0.022	40.742	0.004	0.004	0.000	0.000	0.000	0.000
81	A	97	ALA	0	0.035	0.023	43.073	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	98	ARG	1	0.953	0.961	44.359	0.031	0.031	0.000	0.000	0.000	0.000
83	A	99	ASN	0	-0.041	-0.025	44.734	0.000	0.000	0.000	0.000	0.000	0.000
84	A	100	GLY	0	0.035	0.032	46.132	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	101	PHE	0	-0.039	-0.024	40.955	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	102	LEU	0	-0.019	-0.007	40.734	0.003	0.003	0.000	0.000	0.000	0.000
87	A	103	GLN	0	-0.023	-0.024	38.019	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	104	LEU	0	0.052	0.036	35.969	0.002	0.002	0.000	0.000	0.000	0.000
89	A	105	GLY	0	-0.026	-0.021	36.618	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	106	VAL	0	0.008	-0.004	32.942	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	107	GLU	-1	-0.958	-1.000	34.610	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	108	VAL	0	-0.054	-0.036	31.716	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	109	TYR	0	-0.048	-0.028	27.425	0.006	0.006	0.000	0.000	0.000	0.000
94	A	110	GLY	0	0.061	0.044	27.888	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	111	GLY	0	-0.030	-0.029	26.981	0.005	0.005	0.000	0.000	0.000	0.000
96	A	112	ALA	0	-0.017	-0.012	27.967	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	113	LEU	0	-0.021	-0.007	23.723	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	114	PHE	0	0.005	-0.010	26.974	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	115	ALA	0	0.010	-0.022	24.570	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	116	PRO	0	0.059	0.015	24.482	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	117	TRP	0	-0.042	0.029	26.726	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	118	PHE	0	-0.058	-0.039	26.472	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	119	ASP	-1	-0.829	-0.919	23.205	-0.115	-0.115	0.000	0.000	0.000	0.000
104	A	120	ARG	1	0.811	0.899	23.226	0.163	0.163	0.000	0.000	0.000	0.000
105	A	121	ASP	-1	-0.786	-0.902	25.235	-0.090	-0.090	0.000	0.000	0.000	0.000
106	A	122	LEU	0	-0.022	-0.021	25.390	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	123	SER	0	0.014	0.025	27.657	0.004	0.004	0.000	0.000	0.000	0.000
108	A	124	LEU	0	-0.026	-0.003	24.786	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	125	ALA	0	0.021	0.025	29.063	0.007	0.007	0.000	0.000	0.000	0.000
110	A	126	GLY	0	-0.020	-0.024	30.311	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	127	ARG	1	0.926	0.967	33.038	0.070	0.070	0.000	0.000	0.000	0.000
112	A	128	VAL	0	-0.010	-0.021	36.407	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	129	THR	0	0.017	0.028	39.608	0.002	0.002	0.000	0.000	0.000	0.000
114	A	130	PHE	0	0.088	0.029	42.023	0.002	0.002	0.000	0.000	0.000	0.000
115	A	131	ARG	1	0.846	0.907	45.193	0.043	0.043	0.000	0.000	0.000	0.000
116	A	132	ALA	0	-0.005	0.014	44.224	0.000	0.000	0.000	0.000	0.000	0.000
117	A	133	ASN	0	-0.002	-0.008	39.496	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	134	GLY	0	0.051	0.049	37.288	0.000	0.000	0.000	0.000	0.000	0.000
119	A	135	LYS	1	0.928	0.953	34.410	0.070	0.070	0.000	0.000	0.000	0.000
120	A	136	LEU	0	0.019	0.015	28.488	0.001	0.001	0.000	0.000	0.000	0.000
121	A	137	GLU	-1	-0.850	-0.919	30.217	-0.114	-0.114	0.000	0.000	0.000	0.000
122	A	138	SER	0	-0.041	-0.024	26.275	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	139	ARG	1	0.926	0.968	20.621	0.206	0.206	0.000	0.000	0.000	0.000
124	A	140	LEU	0	0.014	0.012	26.036	0.002	0.002	0.000	0.000	0.000	0.000
125	A	141	VAL	0	-0.069	-0.025	26.784	0.001	0.001	0.000	0.000	0.000	0.000
126	A	142	ASP	-1	-0.837	-0.931	28.410	-0.100	-0.100	0.000	0.000	0.000	0.000
127	A	143	PHE	0	-0.019	-0.007	30.361	0.008	0.008	0.000	0.000	0.000	0.000
128	A	144	ARG	1	0.916	0.963	26.448	0.098	0.098	0.000	0.000	0.000	0.000
129	A	145	LYS	1	0.888	0.991	27.819	0.080	0.080	0.000	0.000	0.000	0.000
130	A	146	ALA	0	-0.007	0.001	31.678	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	147	ILE	0	0.051	0.029	32.379	0.003	0.003	0.000	0.000	0.000	0.000
132	A	148	ALA	0	-0.033	-0.007	35.031	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	149	VAL	0	0.013	-0.014	35.122	0.000	0.000	0.000	0.000	0.000	0.000
134	A	150	ILE	0	0.063	0.025	37.720	0.003	0.003	0.000	0.000	0.000	0.000
135	A	151	PRO	0	-0.054	-0.009	40.486	0.002	0.002	0.000	0.000	0.000	0.000
136	A	152	ASN	0	-0.042	-0.029	41.577	0.002	0.002	0.000	0.000	0.000	0.000
137	A	153	LEU	0	-0.022	-0.016	39.116	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	154	ASN	0	0.039	0.038	35.823	0.002	0.002	0.000	0.000	0.000	0.000
139	A	166	PRO	0	-0.010	-0.026	38.714	0.001	0.001	0.000	0.000	0.000	0.000
140	A	167	ILE	0	-0.026	-0.002	35.761	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	168	ASN	0	0.013	0.011	33.434	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	169	ALA	0	0.018	0.007	36.791	0.002	0.002	0.000	0.000	0.000	0.000
143	A	170	GLN	0	-0.002	0.005	38.174	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	171	ASN	0	-0.010	-0.006	38.189	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	172	GLU	-1	-0.954	-1.000	36.261	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	173	LEU	0	0.042	0.019	31.521	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	174	PRO	0	-0.047	-0.019	33.820	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	175	PRO	0	0.044	0.026	32.338	0.001	0.001	0.000	0.000	0.000	0.000
149	A	176	ILE	0	-0.080	-0.041	34.531	0.003	0.003	0.000	0.000	0.000	0.000
150	A	177	ILE	0	0.016	0.015	34.848	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	178	ALA	0	0.021	0.017	36.509	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	179	GLN	0	-0.035	-0.031	39.731	0.006	0.006	0.000	0.000	0.000	0.000
153	A	180	LEU	0	0.008	-0.004	42.132	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	181	ALA	0	0.003	0.028	45.707	0.001	0.001	0.000	0.000	0.000	0.000
155	A	182	PRO	0	-0.029	-0.027	49.221	0.000	0.000	0.000	0.000	0.000	0.000
156	A	183	GLY	0	0.028	0.003	49.883	0.000	0.000	0.000	0.000	0.000	0.000
157	A	184	GLU	-1	-0.996	-0.975	50.931	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	203	THR	0	-0.099	-0.060	31.816	0.004	0.004	0.000	0.000	0.000	0.000
159	A	204	ALA	0	-0.035	-0.023	35.051	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	205	ASP	-1	-0.896	-0.945	36.134	-0.078	-0.078	0.000	0.000	0.000	0.000
161	A	206	VAL	0	-0.061	-0.025	38.285	0.002	0.002	0.000	0.000	0.000	0.000
162	A	207	VAL	0	-0.013	-0.008	39.724	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	208	LEU	0	0.020	0.015	38.186	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	209	ASP	-1	-0.927	-0.967	39.594	-0.052	-0.052	0.000	0.000	0.000	0.000
165	A	210	TYR	0	-0.022	-0.011	41.442	0.000	0.000	0.000	0.000	0.000	0.000
166	A	211	GLU	-1	-0.872	-0.940	40.870	-0.042	-0.042	0.000	0.000	0.000	0.000
167	A	212	LEU	0	-0.042	-0.021	37.251	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	213	SER	0	-0.102	-0.061	35.212	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	214	PHE	0	0.034	0.021	32.266	0.003	0.003	0.000	0.000	0.000	0.000
170	A	215	TYR	0	0.032	0.014	32.179	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	216	ASP	-1	-0.779	-0.882	28.165	-0.060	-0.060	0.000	0.000	0.000	0.000
172	A	217	THR	0	-0.029	-0.025	28.098	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	218	GLN	0	0.063	0.026	22.041	0.008	0.008	0.000	0.000	0.000	0.000
174	A	219	SER	0	0.043	0.015	21.430	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	220	ALA	0	-0.040	-0.019	21.156	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	221	ALA	0	-0.044	-0.039	18.743	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	222	VAL	0	0.031	0.024	14.603	0.005	0.005	0.000	0.000	0.000	0.000
178	A	223	VAL	0	0.011	0.013	10.232	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	224	GLY	0	-0.013	-0.015	10.793	-0.031	-0.031	0.000	0.000	0.000	0.000
180	A	225	LEU	0	-0.003	-0.005	4.217	0.043	0.161	-0.001	-0.009	-0.108	0.000
181	A	226	ASN	0	-0.064	-0.038	7.571	0.165	0.165	0.000	0.000	0.000	0.000
182	A	227	ASP	-1	-0.881	-0.948	7.720	-0.180	-0.180	0.000	0.000	0.000	0.000
183	A	228	GLU	-1	-0.983	-0.979	9.806	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	229	PHE	0	-0.044	-0.025	6.555	0.042	0.042	0.000	0.000	0.000	0.000
185	A	230	ILE	0	0.034	0.006	2.052	5.850	-5.195	20.763	-4.340	-5.377	-0.002
186	A	231	ALA	0	-0.043	-0.030	3.417	-1.439	-0.537	0.030	-0.349	-0.583	-0.002
187	A	232	GLY	0	0.064	0.028	5.536	0.179	0.179	0.000	0.000	0.000	0.000
188	A	233	ALA	0	-0.078	-0.029	6.747	-0.228	-0.228	0.000	0.000	0.000	0.000
189	A	234	ARG	1	0.839	0.935	7.212	0.461	0.461	0.000	0.000	0.000	0.000
190	A	235	LEU	0	-0.035	-0.029	10.844	0.014	0.014	0.000	0.000	0.000	0.000
191	A	236	ASP	-1	-0.835	-0.904	14.607	-0.100	-0.100	0.000	0.000	0.000	0.000
192	A	237	ASN	0	-0.022	-0.052	12.813	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	238	LEU	0	0.022	0.031	14.813	0.030	0.030	0.000	0.000	0.000	0.000
194	A	239	LEU	0	0.002	0.027	16.826	0.001	0.001	0.000	0.000	0.000	0.000
195	A	240	SER	0	0.133	0.085	16.726	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	241	CYS	0	-0.099	-0.063	11.879	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	242	HIS	0	0.079	0.021	13.474	0.005	0.005	0.000	0.000	0.000	0.000
198	A	243	ALA	0	0.042	0.054	15.012	0.010	0.010	0.000	0.000	0.000	0.000
199	A	244	GLY	0	-0.028	-0.039	15.061	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	245	LEU	0	-0.078	-0.044	8.809	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	246	GLU	-1	-0.731	-0.867	12.674	0.025	0.025	0.000	0.000	0.000	0.000
202	A	247	ALA	0	0.036	0.009	15.794	0.004	0.004	0.000	0.000	0.000	0.000
203	A	248	LEU	0	-0.136	-0.072	11.708	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	249	LEU	0	0.047	0.047	12.417	0.006	0.006	0.000	0.000	0.000	0.000
205	A	250	ASN	0	-0.010	-0.006	15.852	0.017	0.017	0.000	0.000	0.000	0.000
206	A	251	ALA	0	-0.048	-0.028	18.317	0.002	0.002	0.000	0.000	0.000	0.000
207	A	252	GLU	-1	-0.943	-0.951	14.311	-0.160	-0.160	0.000	0.000	0.000	0.000
208	A	253	GLY	0	-0.040	-0.007	17.239	0.015	0.015	0.000	0.000	0.000	0.000
209	A	254	ASP	-1	-0.899	-0.945	18.762	0.017	0.017	0.000	0.000	0.000	0.000
210	A	255	GLU	-1	-0.980	-0.989	21.730	-0.026	-0.026	0.000	0.000	0.000	0.000
211	A	256	ASN	0	0.024	0.019	25.004	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	257	CYS	0	-0.137	-0.057	25.616	0.001	0.001	0.000	0.000	0.000	0.000
213	A	258	ILE	0	-0.063	-0.042	26.777	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	259	LEU	0	-0.007	-0.002	21.890	0.008	0.008	0.000	0.000	0.000	0.000
215	A	260	VAL	0	-0.062	-0.046	24.595	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	261	CYS	0	-0.009	0.002	20.424	0.004	0.004	0.000	0.000	0.000	0.000
217	A	262	THR	0	-0.075	-0.046	22.734	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	263	ASP	-1	-0.798	-0.898	20.864	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	264	HIS	0	-0.036	-0.044	23.680	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	265	GLU	-1	-0.871	-0.936	25.257	-0.055	-0.055	0.000	0.000	0.000	0.000
221	A	266	GLU	-1	-0.806	-0.908	27.676	-0.022	-0.022	0.000	0.000	0.000	0.000
222	A	267	VAL	0	0.062	0.044	24.906	0.006	0.006	0.000	0.000	0.000	0.000
223	A	268	GLY	0	-0.070	-0.018	26.521	0.006	0.006	0.000	0.000	0.000	0.000
224	A	269	SER	0	-0.074	-0.048	27.199	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	270	CYS	0	-0.089	-0.061	30.977	0.004	0.004	0.000	0.000	0.000	0.000
226	A	271	SER	0	-0.025	-0.009	29.836	0.005	0.005	0.000	0.000	0.000	0.000
227	A	272	HIS	0	-0.004	-0.014	31.197	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	273	CYM	-1	-0.767	-0.830	34.020	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	274	GLY	0	0.028	0.014	31.368	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	275	ALA	0	-0.040	-0.012	28.356	0.001	0.001	0.000	0.000	0.000	0.000
231	A	276	ASP	-1	-0.988	-1.009	29.727	0.020	0.020	0.000	0.000	0.000	0.000
232	A	277	GLY	0	-0.039	0.034	32.669	0.000	0.000	0.000	0.000	0.000	0.000
233	A	278	PRO	0	0.019	-0.007	35.148	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	279	PHE	0	0.040	-0.012	28.083	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	280	LEU	0	0.007	-0.004	33.259	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	281	GLU	-1	-0.933	-0.949	36.269	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	282	GLN	0	-0.078	-0.049	32.435	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	283	VAL	0	-0.003	0.014	30.112	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	284	LEU	0	-0.036	-0.015	32.532	0.000	0.000	0.000	0.000	0.000	0.000
240	A	285	ARG	1	0.994	1.005	35.770	0.019	0.019	0.000	0.000	0.000	0.000
241	A	286	ARG	1	0.858	0.919	32.508	0.009	0.009	0.000	0.000	0.000	0.000
242	A	287	LEU	0	-0.022	-0.018	38.647	0.002	0.002	0.000	0.000	0.000	0.000
243	A	288	LEU	0	0.029	0.018	41.471	0.002	0.002	0.000	0.000	0.000	0.000
244	A	289	PRO	0	-0.006	-0.005	42.131	0.000	0.000	0.000	0.000	0.000	0.000
245	A	290	GLU	-1	-0.834	-0.921	40.092	0.010	0.010	0.000	0.000	0.000	0.000
246	A	291	GLY	0	-0.065	-0.021	43.292	0.001	0.001	0.000	0.000	0.000	0.000
247	A	292	ASP	-1	-0.918	-0.972	43.395	0.018	0.018	0.000	0.000	0.000	0.000
248	A	293	ALA	0	-0.036	-0.006	39.998	0.002	0.002	0.000	0.000	0.000	0.000
249	A	294	PHE	0	0.111	0.033	35.010	0.002	0.002	0.000	0.000	0.000	0.000
250	A	295	SER	0	0.031	0.006	38.641	0.001	0.001	0.000	0.000	0.000	0.000
251	A	296	ARG	1	0.959	0.975	37.815	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	297	ALA	0	0.047	0.035	35.020	0.003	0.003	0.000	0.000	0.000	0.000
253	A	298	ILE	0	-0.016	0.033	33.152	0.004	0.004	0.000	0.000	0.000	0.000
254	A	299	GLN	0	0.026	0.015	32.991	0.007	0.007	0.000	0.000	0.000	0.000
255	A	300	ARG	1	0.865	0.945	33.016	-0.045	-0.045	0.000	0.000	0.000	0.000
256	A	301	SER	0	-0.054	-0.055	29.667	0.000	0.000	0.000	0.000	0.000	0.000
257	A	302	LEU	0	-0.088	-0.031	23.986	0.004	0.004	0.000	0.000	0.000	0.000
258	A	303	LEU	0	-0.009	0.011	24.589	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	304	VAL	0	-0.017	-0.002	19.127	0.011	0.011	0.000	0.000	0.000	0.000
260	A	305	SER	0	0.064	0.016	21.113	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	306	ALA	0	-0.044	-0.009	15.798	0.022	0.022	0.000	0.000	0.000	0.000
262	A	307	ASP	-1	-0.750	-0.910	17.636	0.037	0.037	0.000	0.000	0.000	0.000
263	A	308	ASN	0	-0.055	-0.042	14.395	0.003	0.003	0.000	0.000	0.000	0.000
264	A	309	ALA	0	-0.018	0.006	15.646	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	310	HIS	0	0.039	0.017	15.776	0.001	0.001	0.000	0.000	0.000	0.000
266	A	311	GLY	0	0.028	0.021	15.754	0.017	0.017	0.000	0.000	0.000	0.000
267	A	312	VAL	0	-0.075	-0.056	16.845	-0.025	-0.025	0.000	0.000	0.000	0.000
268	A	313	HIS	0	0.060	0.044	17.425	0.029	0.029	0.000	0.000	0.000	0.000
269	A	314	PRO	0	-0.012	-0.005	16.843	0.004	0.004	0.000	0.000	0.000	0.000
270	A	315	ASN	0	-0.033	-0.024	19.560	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	316	TYR	0	-0.021	-0.011	22.055	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	317	ALA	0	0.056	0.024	22.793	0.007	0.007	0.000	0.000	0.000	0.000
273	A	318	ASP	-1	-0.948	-0.961	23.769	0.101	0.101	0.000	0.000	0.000	0.000
274	A	319	ARG	1	0.921	0.934	23.947	-0.085	-0.085	0.000	0.000	0.000	0.000
275	A	320	HIS	0	-0.013	-0.003	20.423	0.004	0.004	0.000	0.000	0.000	0.000
276	A	321	ASP	-1	-0.906	-0.964	24.112	0.137	0.137	0.000	0.000	0.000	0.000
277	A	322	ALA	0	-0.003	0.002	24.160	0.007	0.007	0.000	0.000	0.000	0.000
278	A	323	ASN	0	-0.047	-0.013	21.029	0.020	0.020	0.000	0.000	0.000	0.000
279	A	324	HIS	0	0.041	0.014	16.934	-0.020	-0.020	0.000	0.000	0.000	0.000
280	A	325	GLY	0	0.015	-0.011	14.857	0.000	0.000	0.000	0.000	0.000	0.000
281	A	326	PRO	0	-0.015	0.015	12.288	-0.045	-0.045	0.000	0.000	0.000	0.000
282	A	327	ALA	0	0.054	0.027	9.054	0.047	0.047	0.000	0.000	0.000	0.000
283	A	328	LEU	0	-0.065	-0.034	4.579	-0.072	0.093	-0.001	-0.006	-0.157	0.000
284	A	329	ASN	0	-0.090	-0.050	6.399	0.439	0.439	0.000	0.000	0.000	0.000
285	A	330	GLY	0	0.080	0.036	8.516	-0.084	-0.084	0.000	0.000	0.000	0.000
286	A	331	GLY	0	0.015	0.005	10.260	-0.052	-0.052	0.000	0.000	0.000	0.000
287	A	332	PRO	0	-0.062	-0.027	13.205	0.003	0.003	0.000	0.000	0.000	0.000
288	A	333	VAL	0	0.025	0.001	16.000	-0.037	-0.037	0.000	0.000	0.000	0.000
289	A	334	ILE	0	0.005	0.012	18.704	0.006	0.006	0.000	0.000	0.000	0.000
290	A	335	LYS	1	0.831	0.904	21.556	-0.189	-0.189	0.000	0.000	0.000	0.000
291	A	336	ILE	0	0.037	0.027	25.170	0.002	0.002	0.000	0.000	0.000	0.000
292	A	337	ASN	0	-0.053	-0.050	28.042	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	338	SER	0	0.053	0.030	31.726	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	339	ASN	0	-0.006	-0.009	32.927	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	340	GLN	0	0.009	0.012	27.035	0.002	0.002	0.000	0.000	0.000	0.000
296	A	341	ARG	1	0.849	0.946	30.917	-0.068	-0.068	0.000	0.000	0.000	0.000
297	A	342	TYR	0	0.128	0.068	24.034	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	343	ALA	0	-0.006	-0.005	26.849	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	344	THR	0	-0.004	0.001	23.690	0.004	0.004	0.000	0.000	0.000	0.000
300	A	345	ASN	0	0.007	0.012	26.463	0.004	0.004	0.000	0.000	0.000	0.000
301	A	346	SER	0	0.035	-0.008	27.552	0.010	0.010	0.000	0.000	0.000	0.000
302	A	347	GLU	-1	-0.962	-0.974	28.049	0.093	0.093	0.000	0.000	0.000	0.000
303	A	348	THR	0	-0.056	-0.013	24.567	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	349	ALA	0	0.032	0.003	23.083	0.010	0.010	0.000	0.000	0.000	0.000
305	A	350	GLY	0	-0.047	-0.021	22.653	0.018	0.018	0.000	0.000	0.000	0.000
306	A	351	PHE	0	-0.009	-0.014	24.109	0.008	0.008	0.000	0.000	0.000	0.000
307	A	352	PHE	0	0.030	0.021	16.213	0.000	0.000	0.000	0.000	0.000	0.000
308	A	353	ARG	1	0.985	0.990	18.799	-0.232	-0.232	0.000	0.000	0.000	0.000
309	A	354	HIS	0	0.019	0.005	19.133	0.042	0.042	0.000	0.000	0.000	0.000
310	A	355	LEU	0	0.015	0.023	18.028	0.009	0.009	0.000	0.000	0.000	0.000
311	A	356	CYS	0	-0.009	0.006	14.051	0.013	0.013	0.000	0.000	0.000	0.000
312	A	357	GLN	0	-0.061	-0.041	15.393	0.036	0.036	0.000	0.000	0.000	0.000
313	A	358	ASP	-1	-0.969	-0.976	17.407	0.224	0.224	0.000	0.000	0.000	0.000
314	A	359	SER	0	-0.043	-0.019	14.599	-0.021	-0.021	0.000	0.000	0.000	0.000
315	A	360	GLU	-1	-0.987	-0.983	11.860	0.660	0.660	0.000	0.000	0.000	0.000
316	A	361	VAL	0	-0.066	0.024	12.568	0.022	0.022	0.000	0.000	0.000	0.000
317	A	362	PRO	0	0.056	-0.017	9.758	0.059	0.059	0.000	0.000	0.000	0.000
318	A	363	VAL	0	0.004	-0.005	12.185	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	364	GLN	0	0.025	0.012	12.514	0.016	0.016	0.000	0.000	0.000	0.000
320	A	365	SER	0	-0.090	-0.060	16.322	-0.041	-0.041	0.000	0.000	0.000	0.000
321	A	366	PHE	0	0.007	0.009	19.479	0.003	0.003	0.000	0.000	0.000	0.000
322	A	367	VAL	0	0.046	0.034	19.447	0.012	0.012	0.000	0.000	0.000	0.000
323	A	368	THR	0	0.011	0.021	21.776	-0.012	-0.012	0.000	0.000	0.000	0.000
324	A	369	ARG	1	0.914	0.955	25.451	-0.087	-0.087	0.000	0.000	0.000	0.000
325	A	370	SER	0	-0.033	-0.024	28.407	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	371	ASP	-1	-0.992	-0.981	31.847	0.060	0.060	0.000	0.000	0.000	0.000
327	A	372	MET	0	0.013	0.013	26.465	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	373	GLY	0	0.015	0.019	28.094	0.003	0.003	0.000	0.000	0.000	0.000
329	A	374	CYS	0	-0.030	-0.031	28.478	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	375	GLY	0	0.014	0.001	28.590	0.000	0.000	0.000	0.000	0.000	0.000
331	A	376	SER	0	0.021	0.008	24.773	0.005	0.005	0.000	0.000	0.000	0.000
332	A	377	THR	0	-0.012	0.006	26.786	0.006	0.006	0.000	0.000	0.000	0.000
333	A	378	ILE	0	-0.008	-0.004	22.408	-0.010	-0.010	0.000	0.000	0.000	0.000
334	A	379	GLY	0	0.083	0.034	25.082	0.005	0.005	0.000	0.000	0.000	0.000
335	A	380	PRO	0	-0.067	-0.049	23.848	0.000	0.000	0.000	0.000	0.000	0.000
336	A	381	ILE	0	-0.020	0.002	26.474	0.009	0.009	0.000	0.000	0.000	0.000
337	A	382	THR	0	0.037	0.028	29.422	0.002	0.002	0.000	0.000	0.000	0.000
338	A	383	ALA	0	0.072	0.044	28.584	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	384	SER	0	-0.077	-0.040	29.715	0.002	0.002	0.000	0.000	0.000	0.000
340	A	385	GLN	0	0.008	-0.008	31.683	0.002	0.002	0.000	0.000	0.000	0.000
341	A	386	VAL	0	-0.047	0.006	32.126	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	387	GLY	0	0.004	-0.001	33.804	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	388	VAL	0	-0.049	-0.025	29.140	0.001	0.001	0.000	0.000	0.000	0.000
344	A	389	ARG	1	0.917	0.958	29.324	-0.070	-0.070	0.000	0.000	0.000	0.000
345	A	390	THR	0	0.055	0.007	24.928	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	391	VAL	0	0.004	-0.023	20.574	0.005	0.005	0.000	0.000	0.000	0.000
347	A	392	ASP	-1	-0.833	-0.910	21.847	0.083	0.083	0.000	0.000	0.000	0.000
348	A	393	ILE	0	-0.058	-0.026	15.636	0.022	0.022	0.000	0.000	0.000	0.000
349	A	394	GLY	0	0.070	0.035	15.712	-0.027	-0.027	0.000	0.000	0.000	0.000
350	A	395	LEU	0	-0.066	-0.041	9.525	0.048	0.048	0.000	0.000	0.000	0.000
351	A	396	PRO	0	-0.016	0.005	10.481	-0.051	-0.051	0.000	0.000	0.000	0.000
352	A	397	THR	0	-0.074	-0.038	11.430	-0.037	-0.037	0.000	0.000	0.000	0.000
353	A	398	PHE	0	0.026	0.009	13.947	0.000	0.000	0.000	0.000	0.000	0.000
354	A	399	ALA	0	-0.047	-0.022	16.490	-0.017	-0.017	0.000	0.000	0.000	0.000
355	A	400	MET	0	0.065	0.039	17.902	-0.022	-0.022	0.000	0.000	0.000	0.000
356	A	401	HIS	0	-0.019	-0.029	19.778	-0.007	-0.007	0.000	0.000	0.000	0.000
357	A	402	SER	0	0.058	0.035	20.722	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	403	ILE	0	-0.021	-0.018	19.626	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	404	ARG	1	0.863	0.914	14.278	0.252	0.252	0.000	0.000	0.000	0.000
360	A	405	GLU	-1	-0.933	-0.952	15.117	-0.052	-0.052	0.000	0.000	0.000	0.000
361	A	406	LEU	0	0.027	0.027	11.652	0.027	0.027	0.000	0.000	0.000	0.000
362	A	407	ALA	0	0.067	0.025	10.307	0.009	0.009	0.000	0.000	0.000	0.000
363	A	408	GLY	0	0.008	0.016	7.123	-0.114	-0.114	0.000	0.000	0.000	0.000
364	A	409	SER	0	-0.087	-0.027	1.851	-1.133	-1.857	4.971	-2.024	-2.223	0.008
365	A	410	HIS	0	0.047	-0.001	1.895	5.628	-9.724	39.217	-10.068	-13.797	-0.036
366	A	411	ASP	-1	-0.713	-0.856	2.607	6.924	0.581	0.052	6.722	-0.431	-0.001
367	A	412	LEU	0	0.016	0.001	3.379	-0.417	-0.024	0.026	-0.073	-0.346	0.000
368	A	413	ALA	0	-0.024	-0.012	3.312	-0.428	-0.142	0.027	-0.074	-0.239	0.000
369	A	414	HIS	0	-0.023	-0.017	5.258	-0.335	-0.267	-0.001	-0.001	-0.066	0.000
370	A	415	LEU	0	-0.031	-0.008	8.258	-0.093	-0.093	0.000	0.000	0.000	0.000
371	A	416	VAL	0	0.026	0.001	7.873	-0.061	-0.061	0.000	0.000	0.000	0.000
372	A	417	LYS	1	1.021	1.006	9.616	-0.523	-0.523	0.000	0.000	0.000	0.000
373	A	418	VAL	0	0.037	0.025	11.741	-0.009	-0.009	0.000	0.000	0.000	0.000
374	A	419	LEU	0	0.024	-0.013	13.933	-0.032	-0.032	0.000	0.000	0.000	0.000
375	A	420	GLY	0	0.042	0.026	14.508	-0.029	-0.029	0.000	0.000	0.000	0.000
376	A	421	ALA	0	-0.010	-0.001	16.031	-0.016	-0.016	0.000	0.000	0.000	0.000
377	A	422	PHE	0	-0.064	-0.030	17.840	-0.009	-0.009	0.000	0.000	0.000	0.000
378	A	423	TYR	0	0.000	-0.014	18.308	-0.014	-0.014	0.000	0.000	0.000	0.000
379	A	424	ALA	0	0.050	0.029	21.042	-0.014	-0.014	0.000	0.000	0.000	0.000
380	A	425	SER	0	-0.038	-0.010	23.089	0.001	0.001	0.000	0.000	0.000	0.000
381	A	426	SER	0	-0.027	-0.018	24.898	-0.012	-0.012	0.000	0.000	0.000	0.000

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