FMO DATABASE

FMODB ID: 94462

Calculation Name: 5LGG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LGG

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H1A4

Base Structure: X-ray

Registration Date: 2023-06-21

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	385
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6387463.426078
FMO2-HF: Nuclear repulsion	6233308.453542
FMO2-HF: Total energy	-154154.972536
FMO2-MP2: Total energy	-154596.944162

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.
-14.392	-7.019	2.59	-4.248	-5.714	0.004

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 : 0.018 / q_NPA : 0.005

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	PHE	0	0.001	-0.008	2.439	-12.558	-5.490	2.584	-4.158	-5.494	0.004
4	A	5	TYR	0	-0.043	-0.025	4.249	-1.032	-0.727	0.006	-0.090	-0.220	0.000
5	A	6	GLU	-1	-0.869	-0.907	6.784	-0.636	-0.636	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.892	-0.934	8.765	0.217	0.217	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.858	0.926	6.041	-0.274	-0.274	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.052	-0.031	13.109	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.054	0.034	15.560	0.043	0.043	0.000	0.000	0.000	0.000
10	A	11	MET	0	-0.080	-0.046	17.013	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.041	0.034	20.345	0.004	0.004	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.006	0.001	23.445	0.003	0.003	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.032	0.025	25.018	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.934	0.952	28.617	-0.057	-0.057	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.917	-0.968	30.863	0.052	0.052	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.040	0.037	33.366	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.039	-0.019	35.748	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.908	-0.939	39.593	0.053	0.053	0.000	0.000	0.000	0.000
19	A	20	PHE	0	-0.043	-0.031	42.260	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.001	-0.012	44.252	0.000	0.000	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.002	0.018	47.970	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.042	0.009	49.950	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.033	-0.031	52.169	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.864	0.910	49.423	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.915	-0.958	54.860	0.028	0.028	0.000	0.000	0.000	0.000
26	A	27	HIS	1	0.775	0.905	55.996	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	28	CYS	0	0.033	0.023	58.573	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.970	0.986	60.811	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	30	HIS	0	-0.015	0.001	59.446	0.000	0.000	0.000	0.000	0.000	0.000
30	A	70	GLN	0	0.032	-0.007	57.619	0.000	0.000	0.000	0.000	0.000	0.000
31	A	71	LYS	1	0.907	0.964	55.457	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	72	GLU	-1	-0.760	-0.815	51.805	0.028	0.028	0.000	0.000	0.000	0.000
33	A	73	SER	0	-0.055	-0.022	52.286	0.000	0.000	0.000	0.000	0.000	0.000
34	A	74	TRP	0	0.009	-0.015	46.413	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	75	GLN	0	-0.006	0.004	48.778	0.000	0.000	0.000	0.000	0.000	0.000
36	A	76	LEU	0	0.020	0.012	44.386	0.000	0.000	0.000	0.000	0.000	0.000
37	A	77	ARG	1	0.870	0.958	46.418	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	78	LYS	1	0.981	0.992	43.727	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	79	GLY	0	-0.005	-0.005	46.565	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	80	VAL	0	-0.070	-0.044	48.058	0.000	0.000	0.000	0.000	0.000	0.000
41	A	81	SER	0	-0.012	0.020	46.654	0.001	0.001	0.000	0.000	0.000	0.000
42	A	82	GLU	-1	-0.921	-0.972	49.419	0.007	0.007	0.000	0.000	0.000	0.000
43	A	83	ILE	0	-0.018	-0.031	49.278	0.000	0.000	0.000	0.000	0.000	0.000
44	A	84	GLY	0	-0.024	-0.006	46.161	0.000	0.000	0.000	0.000	0.000	0.000
45	A	85	GLU	-1	-0.812	-0.903	46.891	0.015	0.015	0.000	0.000	0.000	0.000
46	A	86	ASP	-1	-0.964	-0.990	41.066	0.018	0.018	0.000	0.000	0.000	0.000
47	A	87	VAL	0	-0.048	-0.009	42.495	0.003	0.003	0.000	0.000	0.000	0.000
48	A	88	ASP	-1	-0.926	-0.966	40.138	0.023	0.023	0.000	0.000	0.000	0.000
49	A	89	TYR	0	-0.077	-0.048	43.794	0.002	0.002	0.000	0.000	0.000	0.000
50	A	90	ASP	-1	-0.914	-0.951	44.415	0.027	0.027	0.000	0.000	0.000	0.000
51	A	91	GLU	-1	-0.863	-0.968	47.226	0.012	0.012	0.000	0.000	0.000	0.000
52	A	92	GLU	-1	-0.804	-0.915	49.394	0.026	0.026	0.000	0.000	0.000	0.000
53	A	93	LEU	0	-0.034	-0.002	51.339	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	94	TYR	0	-0.030	-0.068	52.760	0.000	0.000	0.000	0.000	0.000	0.000
55	A	95	VAL	0	0.022	0.009	54.975	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	96	ALA	0	0.053	0.015	56.775	0.001	0.001	0.000	0.000	0.000	0.000
57	A	97	GLY	0	-0.033	-0.007	59.165	0.000	0.000	0.000	0.000	0.000	0.000
58	A	98	ASN	0	-0.003	0.008	62.615	0.000	0.000	0.000	0.000	0.000	0.000
59	A	99	MET	0	-0.022	-0.010	62.074	0.000	0.000	0.000	0.000	0.000	0.000
60	A	100	VAL	0	0.040	0.023	58.758	0.000	0.000	0.000	0.000	0.000	0.000
61	A	101	ILE	0	-0.050	-0.030	56.931	0.000	0.000	0.000	0.000	0.000	0.000
62	A	102	TRP	0	0.017	0.013	54.808	0.001	0.001	0.000	0.000	0.000	0.000
63	A	103	SER	0	0.009	0.001	53.099	0.000	0.000	0.000	0.000	0.000	0.000
64	A	104	LYS	1	0.914	0.964	51.223	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	105	GLY	0	0.048	0.014	50.178	0.000	0.000	0.000	0.000	0.000	0.000
66	A	106	SER	0	0.074	0.062	45.349	0.000	0.000	0.000	0.000	0.000	0.000
67	A	107	LYS	1	0.979	0.996	38.079	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	108	SER	0	-0.079	-0.050	42.696	0.002	0.002	0.000	0.000	0.000	0.000
69	A	109	GLN	0	0.009	0.004	44.246	0.000	0.000	0.000	0.000	0.000	0.000
70	A	110	ALA	0	0.005	0.005	48.040	0.001	0.001	0.000	0.000	0.000	0.000
71	A	111	LEU	0	-0.033	-0.011	50.156	0.000	0.000	0.000	0.000	0.000	0.000
72	A	112	ALA	0	0.023	0.018	51.794	0.000	0.000	0.000	0.000	0.000	0.000
73	A	113	VAL	0	-0.021	0.001	53.601	0.000	0.000	0.000	0.000	0.000	0.000
74	A	114	TYR	0	-0.002	-0.023	55.728	0.001	0.001	0.000	0.000	0.000	0.000
75	A	115	LYS	1	0.928	0.975	58.070	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	116	ALA	0	-0.004	0.006	60.309	0.000	0.000	0.000	0.000	0.000	0.000
77	A	117	PHE	0	0.001	-0.011	60.887	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	118	THR	0	-0.027	-0.020	64.079	0.001	0.001	0.000	0.000	0.000	0.000
79	A	119	VAL	0	0.009	0.021	66.023	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	120	ASP	-1	-0.894	-0.957	68.597	0.011	0.011	0.000	0.000	0.000	0.000
81	A	121	SER	0	-0.037	-0.006	69.284	0.000	0.000	0.000	0.000	0.000	0.000
82	A	122	PRO	0	-0.006	-0.021	64.611	0.000	0.000	0.000	0.000	0.000	0.000
83	A	123	VAL	0	-0.007	0.001	61.024	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	124	GLN	0	-0.097	-0.050	61.777	0.001	0.001	0.000	0.000	0.000	0.000
85	A	125	GLN	0	0.003	-0.022	56.932	0.000	0.000	0.000	0.000	0.000	0.000
86	A	126	ALA	0	0.006	0.007	57.932	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	127	LEU	0	-0.031	-0.017	56.084	0.001	0.001	0.000	0.000	0.000	0.000
88	A	128	TRP	0	0.016	0.008	51.121	0.000	0.000	0.000	0.000	0.000	0.000
89	A	129	CYS	0	-0.055	-0.018	56.464	0.000	0.000	0.000	0.000	0.000	0.000
90	A	130	ASP	-1	-0.910	-0.963	57.281	0.002	0.002	0.000	0.000	0.000	0.000
91	A	131	PHE	0	0.057	0.029	60.010	0.000	0.000	0.000	0.000	0.000	0.000
92	A	132	ILE	0	-0.019	-0.011	60.567	0.000	0.000	0.000	0.000	0.000	0.000
93	A	133	ILE	0	0.000	0.014	63.514	0.000	0.000	0.000	0.000	0.000	0.000
94	A	134	SER	0	-0.013	-0.006	64.851	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	135	GLN	0	-0.057	-0.040	63.660	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	136	ASP	-1	-0.740	-0.866	59.083	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	137	LYS	1	0.879	0.942	62.312	0.007	0.007	0.000	0.000	0.000	0.000
98	A	138	SER	0	-0.050	-0.029	59.372	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	139	GLU	-1	-0.871	-0.934	58.548	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	140	LYS	1	0.826	0.916	55.997	0.015	0.015	0.000	0.000	0.000	0.000
101	A	141	ALA	0	0.068	0.029	51.069	0.001	0.001	0.000	0.000	0.000	0.000
102	A	142	TYR	0	-0.012	-0.002	52.735	0.000	0.000	0.000	0.000	0.000	0.000
103	A	143	SER	0	-0.095	-0.061	53.879	0.001	0.001	0.000	0.000	0.000	0.000
104	A	144	SER	0	0.020	0.010	55.621	0.000	0.000	0.000	0.000	0.000	0.000
105	A	145	ASN	0	-0.008	-0.002	57.667	0.000	0.000	0.000	0.000	0.000	0.000
106	A	146	GLU	-1	-0.887	-0.925	59.454	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	147	VAL	0	-0.055	-0.042	58.397	0.000	0.000	0.000	0.000	0.000	0.000
108	A	148	GLU	-1	-0.815	-0.875	61.720	0.003	0.003	0.000	0.000	0.000	0.000
109	A	149	LYS	1	0.945	0.971	54.967	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	150	CYS	0	-0.026	-0.010	60.082	0.000	0.000	0.000	0.000	0.000	0.000
111	A	151	ILE	0	-0.014	0.001	58.283	0.000	0.000	0.000	0.000	0.000	0.000
112	A	152	CYS	0	-0.030	-0.015	60.181	0.000	0.000	0.000	0.000	0.000	0.000
113	A	153	ILE	0	-0.004	-0.008	60.924	0.001	0.001	0.000	0.000	0.000	0.000
114	A	154	LEU	0	0.032	0.013	62.659	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	155	GLN	0	-0.027	-0.033	64.210	0.001	0.001	0.000	0.000	0.000	0.000
116	A	156	SER	0	0.006	-0.011	67.009	0.000	0.000	0.000	0.000	0.000	0.000
117	A	157	SER	0	-0.024	-0.008	69.180	0.000	0.000	0.000	0.000	0.000	0.000
118	A	158	CYS	0	-0.040	-0.011	70.195	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	159	ILE	0	0.027	0.007	64.652	0.001	0.001	0.000	0.000	0.000	0.000
120	A	160	ASN	0	0.027	0.019	66.787	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	161	MET	0	-0.038	-0.021	64.308	0.000	0.000	0.000	0.000	0.000	0.000
122	A	162	HIS	0	0.043	0.037	63.948	0.000	0.000	0.000	0.000	0.000	0.000
123	A	163	SER	0	0.058	0.021	63.299	0.000	0.000	0.000	0.000	0.000	0.000
124	A	164	ILE	0	-0.035	-0.023	59.289	0.001	0.001	0.000	0.000	0.000	0.000
125	A	165	GLU	-1	-0.948	-0.987	62.617	0.004	0.004	0.000	0.000	0.000	0.000
126	A	166	GLY	0	-0.037	-0.010	65.733	0.000	0.000	0.000	0.000	0.000	0.000
127	A	167	LYS	1	0.887	0.951	67.819	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	168	ASP	-1	-0.880	-0.941	68.064	0.008	0.008	0.000	0.000	0.000	0.000
129	A	169	TYR	0	-0.107	-0.096	67.648	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	170	ILE	0	0.027	0.014	69.657	0.000	0.000	0.000	0.000	0.000	0.000
131	A	171	ALA	0	0.018	0.017	70.487	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	172	SER	0	-0.028	-0.023	71.633	0.001	0.001	0.000	0.000	0.000	0.000
133	A	173	LEU	0	0.043	0.021	67.665	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	174	PRO	0	-0.010	0.006	71.731	0.000	0.000	0.000	0.000	0.000	0.000
135	A	175	PHE	0	-0.026	-0.021	67.573	0.000	0.000	0.000	0.000	0.000	0.000
136	A	176	GLN	0	0.010	-0.001	68.301	0.000	0.000	0.000	0.000	0.000	0.000
137	A	177	VAL	0	0.058	0.040	63.267	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	178	ALA	0	-0.054	-0.017	61.506	0.001	0.001	0.000	0.000	0.000	0.000
139	A	179	ASN	0	0.011	-0.009	57.178	0.001	0.001	0.000	0.000	0.000	0.000
140	A	180	VAL	0	-0.033	0.008	59.335	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	181	TRP	0	-0.014	-0.018	52.052	0.001	0.001	0.000	0.000	0.000	0.000
142	A	182	PRO	0	0.012	0.019	54.271	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	183	THR	0	-0.023	-0.019	55.549	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	184	LYS	1	1.002	0.992	55.801	0.006	0.006	0.000	0.000	0.000	0.000
145	A	185	TYR	0	-0.067	-0.048	57.222	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	186	GLY	0	0.085	0.060	59.978	0.000	0.000	0.000	0.000	0.000	0.000
147	A	187	LEU	0	-0.074	-0.032	59.979	0.001	0.001	0.000	0.000	0.000	0.000
148	A	188	LEU	0	0.012	0.008	58.630	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	189	PHE	0	0.018	-0.009	60.808	0.001	0.001	0.000	0.000	0.000	0.000
150	A	190	GLU	-1	-0.777	-0.891	58.429	0.003	0.003	0.000	0.000	0.000	0.000
151	A	191	ARG	1	0.866	0.943	62.907	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	192	SER	0	-0.018	-0.016	64.795	0.000	0.000	0.000	0.000	0.000	0.000
153	A	193	ALA	0	-0.025	-0.015	65.809	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	194	SER	0	-0.008	0.005	67.639	0.000	0.000	0.000	0.000	0.000	0.000
155	A	203	PRO	0	0.022	0.016	81.021	0.000	0.000	0.000	0.000	0.000	0.000
156	A	204	ARG	1	0.890	0.927	73.721	0.002	0.002	0.000	0.000	0.000	0.000
157	A	205	GLU	-1	-0.898	-0.952	76.118	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	206	PRO	0	-0.042	-0.018	71.437	0.000	0.000	0.000	0.000	0.000	0.000
159	A	207	LEU	0	0.048	0.032	71.713	0.000	0.000	0.000	0.000	0.000	0.000
160	A	208	PRO	0	0.053	0.013	68.981	0.000	0.000	0.000	0.000	0.000	0.000
161	A	209	THR	0	-0.037	-0.032	64.217	0.000	0.000	0.000	0.000	0.000	0.000
162	A	210	MET	0	0.007	0.024	59.358	0.000	0.000	0.000	0.000	0.000	0.000
163	A	211	PHE	0	0.018	0.008	64.739	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	212	SER	0	0.004	0.017	64.044	0.000	0.000	0.000	0.000	0.000	0.000
165	A	213	MET	0	0.016	0.016	64.726	0.000	0.000	0.000	0.000	0.000	0.000
166	A	214	LEU	0	0.025	0.005	64.669	0.000	0.000	0.000	0.000	0.000	0.000
167	A	215	HIS	1	0.819	0.890	65.983	0.001	0.001	0.000	0.000	0.000	0.000
168	A	216	PRO	0	0.036	0.021	66.528	0.000	0.000	0.000	0.000	0.000	0.000
169	A	217	LEU	0	-0.037	-0.025	68.751	0.000	0.000	0.000	0.000	0.000	0.000
170	A	218	ASP	-1	-0.879	-0.908	70.533	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	219	GLU	-1	-0.953	-0.978	71.849	0.001	0.001	0.000	0.000	0.000	0.000
172	A	220	ILE	0	-0.058	-0.021	68.811	0.000	0.000	0.000	0.000	0.000	0.000
173	A	221	THR	0	0.009	-0.001	69.011	0.000	0.000	0.000	0.000	0.000	0.000
174	A	222	PRO	0	-0.052	-0.013	68.124	0.000	0.000	0.000	0.000	0.000	0.000
175	A	223	LEU	0	0.011	0.004	60.990	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	224	VAL	0	-0.008	-0.004	65.347	0.000	0.000	0.000	0.000	0.000	0.000
177	A	225	CYS	0	-0.050	-0.028	61.578	0.000	0.000	0.000	0.000	0.000	0.000
178	A	226	LYS	1	0.969	0.974	61.752	0.012	0.012	0.000	0.000	0.000	0.000
179	A	227	SER	0	0.059	0.021	59.313	0.000	0.000	0.000	0.000	0.000	0.000
180	A	228	GLY	0	0.003	0.028	59.265	0.000	0.000	0.000	0.000	0.000	0.000
181	A	229	SER	0	0.006	0.000	59.642	0.000	0.000	0.000	0.000	0.000	0.000
182	A	230	LEU	0	0.019	0.012	57.799	0.000	0.000	0.000	0.000	0.000	0.000
183	A	231	PHE	0	0.016	0.008	61.229	0.000	0.000	0.000	0.000	0.000	0.000
184	A	232	GLY	0	-0.001	-0.003	64.821	0.000	0.000	0.000	0.000	0.000	0.000
185	A	233	SER	0	-0.037	-0.017	67.224	0.001	0.001	0.000	0.000	0.000	0.000
186	A	234	SER	0	-0.017	-0.024	63.169	0.000	0.000	0.000	0.000	0.000	0.000
187	A	235	ARG	1	0.909	0.944	65.808	0.010	0.010	0.000	0.000	0.000	0.000
188	A	236	VAL	0	0.016	0.016	65.381	0.000	0.000	0.000	0.000	0.000	0.000
189	A	237	GLN	0	0.028	0.016	65.770	0.000	0.000	0.000	0.000	0.000	0.000
190	A	238	TYR	0	0.034	0.014	66.670	0.000	0.000	0.000	0.000	0.000	0.000
191	A	239	VAL	0	0.019	0.006	62.673	0.000	0.000	0.000	0.000	0.000	0.000
192	A	240	VAL	0	-0.003	-0.002	65.512	0.001	0.001	0.000	0.000	0.000	0.000
193	A	241	ASP	-1	-0.863	-0.928	61.856	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	242	HIS	0	0.013	-0.008	62.895	0.001	0.001	0.000	0.000	0.000	0.000
195	A	243	ALA	0	-0.056	-0.022	59.629	0.001	0.001	0.000	0.000	0.000	0.000
196	A	244	MET	0	-0.014	0.013	57.601	0.000	0.000	0.000	0.000	0.000	0.000
197	A	245	LYS	1	0.913	0.966	55.268	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	246	ILE	0	0.010	0.006	54.427	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	247	VAL	0	-0.062	-0.035	49.716	0.001	0.001	0.000	0.000	0.000	0.000
200	A	248	PHE	0	0.000	-0.011	46.726	0.001	0.001	0.000	0.000	0.000	0.000
201	A	249	LEU	0	0.021	0.017	50.823	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	250	ASN	0	-0.058	-0.017	47.946	0.002	0.002	0.000	0.000	0.000	0.000
203	A	251	THR	0	0.020	0.001	50.868	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	252	ASP	-1	-0.939	-0.943	49.931	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	253	PRO	0	0.041	0.000	47.216	0.000	0.000	0.000	0.000	0.000	0.000
206	A	254	SER	0	-0.025	-0.027	50.244	0.002	0.002	0.000	0.000	0.000	0.000
207	A	255	ILE	0	-0.032	-0.016	48.011	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	256	VAL	0	0.020	0.008	52.694	0.002	0.002	0.000	0.000	0.000	0.000
209	A	257	MET	0	-0.040	-0.004	46.839	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	258	THR	0	0.044	0.016	51.685	0.001	0.001	0.000	0.000	0.000	0.000
211	A	259	TYR	0	-0.033	-0.013	50.356	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	260	ASP	-1	-0.823	-0.911	53.082	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	261	ALA	0	-0.016	-0.035	54.841	0.000	0.000	0.000	0.000	0.000	0.000
214	A	262	VAL	0	-0.048	-0.017	56.302	0.001	0.001	0.000	0.000	0.000	0.000
215	A	263	GLN	0	-0.034	-0.015	54.910	0.000	0.000	0.000	0.000	0.000	0.000
216	A	264	ASN	0	-0.129	-0.060	51.120	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	265	VAL	0	0.030	0.031	49.695	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	266	HIS	0	0.012	-0.017	47.524	0.002	0.002	0.000	0.000	0.000	0.000
219	A	267	SER	0	0.024	0.029	50.291	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	268	VAL	0	-0.011	0.008	48.078	0.002	0.002	0.000	0.000	0.000	0.000
221	A	269	TRP	0	-0.004	-0.023	51.500	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	270	THR	0	0.055	0.027	53.839	0.000	0.000	0.000	0.000	0.000	0.000
223	A	271	LEU	0	-0.032	0.002	55.338	0.000	0.000	0.000	0.000	0.000	0.000
224	A	272	ARG	1	0.798	0.898	57.583	0.009	0.009	0.000	0.000	0.000	0.000
225	A	273	ARG	1	1.019	1.009	60.189	0.006	0.006	0.000	0.000	0.000	0.000
226	A	274	VAL	0	-0.041	-0.012	63.901	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	275	LYS	1	0.895	0.945	62.245	0.012	0.012	0.000	0.000	0.000	0.000
228	A	276	SER	0	0.070	0.022	67.782	0.000	0.000	0.000	0.000	0.000	0.000
229	A	277	GLU	-1	-0.921	-0.939	68.903	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	278	GLU	-1	-0.982	-1.003	70.770	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	279	GLU	-1	-0.947	-0.978	72.241	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	280	ASN	0	-0.080	-0.028	71.504	0.000	0.000	0.000	0.000	0.000	0.000
233	A	403	ILE	0	-0.012	-0.020	73.744	0.000	0.000	0.000	0.000	0.000	0.000
234	A	404	VAL	0	0.033	0.020	72.694	0.000	0.000	0.000	0.000	0.000	0.000
235	A	405	PRO	0	-0.018	0.006	68.159	0.000	0.000	0.000	0.000	0.000	0.000
236	A	406	GLU	-1	-0.782	-0.894	67.489	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	407	LEU	0	-0.050	-0.028	61.497	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	408	CYS	0	-0.053	-0.031	62.587	0.000	0.000	0.000	0.000	0.000	0.000
239	A	409	ILE	0	-0.005	0.006	58.072	0.000	0.000	0.000	0.000	0.000	0.000
240	A	410	ASP	-1	-0.799	-0.923	57.898	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	411	HIS	0	-0.056	-0.042	53.628	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	412	LEU	0	-0.031	0.000	51.088	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	413	TRP	0	0.019	0.002	44.747	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	414	THR	0	0.025	-0.007	50.371	0.002	0.002	0.000	0.000	0.000	0.000
245	A	415	GLU	-1	-0.765	-0.862	45.595	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	416	THR	0	0.029	-0.010	45.399	0.001	0.001	0.000	0.000	0.000	0.000
247	A	417	ILE	0	-0.007	0.015	43.400	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	418	THR	0	-0.040	-0.032	46.374	0.001	0.001	0.000	0.000	0.000	0.000
249	A	419	ASN	0	-0.028	-0.018	47.774	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	420	ILE	0	0.028	0.019	50.417	0.001	0.001	0.000	0.000	0.000	0.000
251	A	421	ARG	1	0.768	0.846	45.713	0.012	0.012	0.000	0.000	0.000	0.000
252	A	422	GLU	-1	-0.804	-0.871	43.121	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	423	LYS	1	0.955	0.988	45.947	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	424	ASN	0	0.032	0.025	46.012	0.002	0.002	0.000	0.000	0.000	0.000
255	A	425	SER	0	-0.034	-0.012	46.915	0.000	0.000	0.000	0.000	0.000	0.000
256	A	426	GLN	0	0.027	0.015	47.953	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	427	ALA	0	-0.029	-0.022	45.957	0.002	0.002	0.000	0.000	0.000	0.000
258	A	428	SER	0	-0.052	-0.011	44.813	0.000	0.000	0.000	0.000	0.000	0.000
259	A	429	LYS	1	0.900	0.962	40.916	-0.023	-0.023	0.000	0.000	0.000	0.000
260	A	430	VAL	0	0.014	0.000	44.206	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	431	PHE	0	-0.029	-0.017	37.806	0.002	0.002	0.000	0.000	0.000	0.000
262	A	432	ILE	0	0.029	0.020	41.685	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	433	THR	0	-0.008	-0.002	36.259	0.003	0.003	0.000	0.000	0.000	0.000
264	A	434	SER	0	0.039	0.007	36.794	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	435	ASP	-1	-0.832	-0.908	31.446	-0.023	-0.023	0.000	0.000	0.000	0.000
266	A	436	LEU	0	0.026	-0.007	27.312	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	437	CYS	0	-0.128	-0.051	31.486	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	438	GLY	0	0.037	0.022	33.201	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	439	GLN	0	-0.107	-0.041	35.266	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	440	LYS	1	0.976	0.994	36.757	0.016	0.016	0.000	0.000	0.000	0.000
271	A	441	PHE	0	-0.014	-0.028	34.416	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	442	LEU	0	0.008	0.014	39.606	0.003	0.003	0.000	0.000	0.000	0.000
273	A	443	CYS	0	-0.029	-0.024	37.696	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	444	PHE	0	0.015	0.015	41.052	0.002	0.002	0.000	0.000	0.000	0.000
275	A	445	LEU	0	0.003	0.005	39.028	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	446	VAL	0	-0.006	-0.004	41.551	0.000	0.000	0.000	0.000	0.000	0.000
277	A	447	GLU	-1	-0.814	-0.937	41.866	0.023	0.023	0.000	0.000	0.000	0.000
278	A	448	SER	0	-0.030	-0.021	42.258	0.001	0.001	0.000	0.000	0.000	0.000
279	A	449	GLN	0	-0.043	-0.022	40.675	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	450	LEU	0	-0.024	0.000	36.961	0.000	0.000	0.000	0.000	0.000	0.000
281	A	451	GLN	0	-0.020	-0.011	36.837	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	452	LEU	0	0.027	0.015	35.849	0.001	0.001	0.000	0.000	0.000	0.000
283	A	453	ARG	1	0.818	0.918	37.197	0.001	0.001	0.000	0.000	0.000	0.000
284	A	454	CYS	0	-0.011	-0.003	36.778	0.002	0.002	0.000	0.000	0.000	0.000
285	A	455	VAL	0	-0.007	-0.003	38.734	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	456	LYS	1	0.958	0.993	34.326	0.043	0.043	0.000	0.000	0.000	0.000
287	A	457	PHE	0	0.001	-0.001	40.135	0.000	0.000	0.000	0.000	0.000	0.000
288	A	458	GLN	0	-0.005	-0.002	42.004	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	459	GLU	-1	-0.895	-0.953	44.180	-0.016	-0.016	0.000	0.000	0.000	0.000
290	A	460	SER	0	-0.021	-0.009	46.953	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	461	ASN	0	0.024	0.000	45.908	0.001	0.001	0.000	0.000	0.000	0.000
292	A	462	ASP	-1	-0.832	-0.819	49.449	-0.022	-0.022	0.000	0.000	0.000	0.000
293	A	463	LYS	1	0.934	0.960	51.318	0.018	0.018	0.000	0.000	0.000	0.000
294	A	464	THR	0	-0.132	-0.136	52.284	0.001	0.001	0.000	0.000	0.000	0.000
295	A	465	GLN	0	-0.048	-0.032	52.420	0.002	0.002	0.000	0.000	0.000	0.000
296	A	466	LEU	0	0.000	0.007	47.352	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	467	ILE	0	0.022	0.021	45.529	0.000	0.000	0.000	0.000	0.000	0.000
298	A	468	PHE	0	0.013	-0.010	44.739	0.000	0.000	0.000	0.000	0.000	0.000
299	A	469	GLY	0	-0.004	0.000	41.366	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	470	SER	0	-0.066	-0.035	36.552	0.002	0.002	0.000	0.000	0.000	0.000
301	A	471	VAL	0	0.074	0.024	39.377	0.002	0.002	0.000	0.000	0.000	0.000
302	A	472	THR	0	-0.060	-0.020	32.932	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	473	ASN	0	-0.006	-0.010	35.626	0.005	0.005	0.000	0.000	0.000	0.000
304	A	474	ILE	0	0.023	0.017	31.680	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	475	PRO	0	-0.016	-0.005	30.762	0.002	0.002	0.000	0.000	0.000	0.000
306	A	476	ALA	0	-0.019	-0.018	32.819	0.004	0.004	0.000	0.000	0.000	0.000
307	A	477	LYS	1	0.883	0.961	35.218	-0.034	-0.034	0.000	0.000	0.000	0.000
308	A	478	ASP	-1	-0.759	-0.907	36.580	0.028	0.028	0.000	0.000	0.000	0.000
309	A	479	ALA	0	-0.017	-0.014	36.134	0.002	0.002	0.000	0.000	0.000	0.000
310	A	480	ALA	0	-0.037	-0.016	36.381	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	481	PRO	0	0.025	0.036	36.165	0.002	0.002	0.000	0.000	0.000	0.000
312	A	482	VAL	0	-0.030	-0.027	33.771	0.003	0.003	0.000	0.000	0.000	0.000
313	A	483	GLU	-1	-0.872	-0.957	35.440	0.004	0.004	0.000	0.000	0.000	0.000
314	A	484	LYS	1	0.850	0.951	36.468	-0.023	-0.023	0.000	0.000	0.000	0.000
315	A	485	ILE	0	-0.047	-0.015	31.022	0.000	0.000	0.000	0.000	0.000	0.000
316	A	486	ASP	-1	-0.862	-0.900	31.955	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	487	THR	0	-0.017	-0.029	29.081	0.001	0.001	0.000	0.000	0.000	0.000
318	A	488	MET	0	0.005	0.004	31.693	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	489	LEU	0	-0.011	-0.003	30.609	0.004	0.004	0.000	0.000	0.000	0.000
320	A	490	VAL	0	0.000	0.007	31.290	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	491	LEU	0	-0.008	0.002	31.626	0.008	0.008	0.000	0.000	0.000	0.000
322	A	492	GLU	-1	-0.904	-0.965	28.251	0.045	0.045	0.000	0.000	0.000	0.000
323	A	493	GLY	0	0.039	0.012	32.435	0.003	0.003	0.000	0.000	0.000	0.000
324	A	494	SER	0	-0.038	-0.020	29.034	0.002	0.002	0.000	0.000	0.000	0.000
325	A	495	GLY	0	0.036	0.013	31.707	0.007	0.007	0.000	0.000	0.000	0.000
326	A	496	ASN	0	-0.053	-0.029	26.210	0.013	0.013	0.000	0.000	0.000	0.000
327	A	497	LEU	0	0.065	0.041	28.900	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	498	VAL	0	-0.060	-0.029	26.068	0.013	0.013	0.000	0.000	0.000	0.000
329	A	499	LEU	0	0.027	0.022	26.458	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	500	TYR	0	0.014	-0.008	26.961	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	501	THR	0	0.056	0.028	27.737	0.001	0.001	0.000	0.000	0.000	0.000
332	A	502	GLY	0	0.058	0.034	30.213	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	503	VAL	0	-0.029	-0.033	31.589	0.005	0.005	0.000	0.000	0.000	0.000
334	A	504	VAL	0	-0.016	0.002	25.576	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	505	ARG	1	0.956	0.978	21.895	-0.050	-0.050	0.000	0.000	0.000	0.000
336	A	506	VAL	0	0.015	0.016	23.007	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	507	GLY	0	0.013	-0.018	21.820	0.011	0.011	0.000	0.000	0.000	0.000
338	A	508	LYS	1	0.836	0.963	22.292	-0.155	-0.155	0.000	0.000	0.000	0.000
339	A	509	VAL	0	0.026	0.004	23.595	0.013	0.013	0.000	0.000	0.000	0.000
340	A	510	PHE	0	-0.038	-0.033	21.399	0.006	0.006	0.000	0.000	0.000	0.000
341	A	511	ILE	0	0.058	0.027	25.977	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	512	PRO	0	0.008	0.005	27.952	0.006	0.006	0.000	0.000	0.000	0.000
343	A	513	GLY	0	0.000	-0.005	29.230	-0.010	-0.010	0.000	0.000	0.000	0.000
344	A	514	LEU	0	-0.016	-0.002	30.719	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	515	PRO	0	-0.039	-0.014	27.572	0.001	0.001	0.000	0.000	0.000	0.000
346	A	516	ALA	0	0.051	0.014	27.003	-0.008	-0.008	0.000	0.000	0.000	0.000
347	A	517	PRO	0	0.088	0.031	29.060	0.008	0.008	0.000	0.000	0.000	0.000
348	A	518	SER	0	-0.027	-0.005	25.383	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	519	LEU	0	-0.084	-0.043	22.836	0.013	0.013	0.000	0.000	0.000	0.000
350	A	520	THR	0	-0.005	0.010	26.930	0.006	0.006	0.000	0.000	0.000	0.000
351	A	521	MET	0	0.032	0.020	30.402	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	522	SER	0	-0.042	0.000	33.307	-0.009	-0.009	0.000	0.000	0.000	0.000
353	A	581	GLY	0	0.045	0.002	35.226	0.001	0.001	0.000	0.000	0.000	0.000
354	A	582	THR	0	-0.043	-0.029	36.550	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	583	TYR	0	-0.030	-0.010	34.940	0.005	0.005	0.000	0.000	0.000	0.000
356	A	584	ILE	0	0.010	-0.005	32.901	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	585	HIS	0	-0.038	-0.013	36.568	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	586	SER	0	-0.039	-0.026	39.355	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	587	ILE	0	0.026	0.025	34.654	0.004	0.004	0.000	0.000	0.000	0.000
360	A	588	ARG	1	0.838	0.919	39.073	-0.033	-0.033	0.000	0.000	0.000	0.000
361	A	589	ASP	-1	-0.791	-0.900	40.880	0.031	0.031	0.000	0.000	0.000	0.000
362	A	590	PRO	0	0.015	0.029	38.894	0.002	0.002	0.000	0.000	0.000	0.000
363	A	591	VAL	0	0.003	-0.007	40.088	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	592	HIS	0	-0.028	-0.006	39.131	0.002	0.002	0.000	0.000	0.000	0.000
365	A	593	ASN	0	0.047	0.016	33.517	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	594	ARG	1	0.831	0.884	34.915	-0.045	-0.045	0.000	0.000	0.000	0.000
367	A	595	VAL	0	0.011	0.006	35.704	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	596	THR	0	-0.007	0.003	37.796	0.005	0.005	0.000	0.000	0.000	0.000
369	A	597	LEU	0	-0.032	-0.022	34.211	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	598	GLU	-1	-0.852	-0.942	38.652	0.036	0.036	0.000	0.000	0.000	0.000
371	A	599	LEU	0	-0.008	-0.011	37.102	0.003	0.003	0.000	0.000	0.000	0.000
372	A	600	SER	0	0.017	0.009	39.624	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	601	ASN	0	-0.009	-0.001	41.447	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	602	GLY	0	-0.007	0.003	43.308	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	603	SER	0	-0.027	-0.002	42.489	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	604	MET	0	-0.001	0.001	41.904	0.000	0.000	0.000	0.000	0.000	0.000
377	A	605	VAL	0	0.035	0.033	36.563	0.001	0.001	0.000	0.000	0.000	0.000
378	A	606	ARG	1	0.856	0.933	38.801	-0.037	-0.037	0.000	0.000	0.000	0.000
379	A	607	ILE	0	-0.001	-0.011	32.096	0.004	0.004	0.000	0.000	0.000	0.000
380	A	608	THR	0	-0.001	-0.002	32.030	-0.007	-0.007	0.000	0.000	0.000	0.000
381	A	609	ILE	0	0.003	0.002	29.375	0.010	0.010	0.000	0.000	0.000	0.000
382	A	610	PRO	0	-0.065	-0.021	26.277	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	611	GLU	-1	-0.886	-0.958	28.784	0.018	0.018	0.000	0.000	0.000	0.000
384	A	612	ILE	0	-0.028	-0.021	24.589	0.009	0.009	0.000	0.000	0.000	0.000
385	A	613	ALA	0	0.007	0.017	25.363	-0.008	-0.008	0.000	0.000	0.000	0.000

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