FMO DATABASE

FMODB ID: 722RK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6394423.097019
FMO2-HF: Nuclear repulsion	6240265.473006
FMO2-HF: Total energy	-154157.624012
FMO2-MP2: Total energy	-154599.697917

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.
-14.907	-7.835	5.287	-5.092	-7.267	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

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

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	PHE	0	-0.017	-0.021	2.317	-13.214	-6.519	5.279	-4.984	-6.991	0.001
4	A	5	TYR	0	-0.032	-0.024	4.190	-1.221	-0.844	0.008	-0.108	-0.276	0.000
5	A	6	GLU	-1	-0.851	-0.890	6.823	-0.621	-0.621	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.910	-0.943	8.873	0.315	0.315	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.854	0.906	6.886	-0.110	-0.110	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.071	-0.046	13.432	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.054	0.045	15.770	0.045	0.045	0.000	0.000	0.000	0.000
10	A	11	MET	0	-0.060	-0.034	17.016	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.024	0.018	20.464	0.003	0.003	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.012	0.000	23.198	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.030	0.022	24.849	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.909	0.940	28.468	-0.055	-0.055	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.830	-0.902	30.757	0.050	0.050	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.018	0.034	33.254	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.030	-0.011	35.598	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.894	-0.950	39.404	0.054	0.054	0.000	0.000	0.000	0.000
19	A	20	PHE	0	-0.050	-0.037	41.907	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.005	-0.009	44.184	0.000	0.000	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.010	0.013	47.978	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.050	0.015	49.873	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.005	-0.022	52.223	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.848	0.902	48.799	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.911	-0.944	54.153	0.027	0.027	0.000	0.000	0.000	0.000
26	A	27	HIS	1	0.765	0.877	55.158	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	28	CYS	0	0.006	0.001	58.286	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.960	0.968	60.585	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	30	HIS	0	0.016	0.026	59.014	0.001	0.001	0.000	0.000	0.000	0.000
30	A	70	GLN	0	-0.018	-0.029	56.954	0.000	0.000	0.000	0.000	0.000	0.000
31	A	71	LYS	1	0.920	0.960	55.565	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	72	GLU	-1	-0.739	-0.807	51.626	0.028	0.028	0.000	0.000	0.000	0.000
33	A	73	SER	0	-0.063	-0.027	52.417	0.000	0.000	0.000	0.000	0.000	0.000
34	A	74	TRP	0	-0.011	-0.032	46.587	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	75	GLN	0	0.002	0.018	48.728	0.000	0.000	0.000	0.000	0.000	0.000
36	A	76	LEU	0	-0.006	0.001	44.581	0.000	0.000	0.000	0.000	0.000	0.000
37	A	77	ARG	1	0.834	0.912	46.269	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	78	LYS	1	0.990	0.994	43.627	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	79	GLY	0	0.003	-0.002	46.021	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	80	VAL	0	-0.058	-0.035	47.715	0.000	0.000	0.000	0.000	0.000	0.000
41	A	81	SER	0	0.004	0.009	46.338	0.001	0.001	0.000	0.000	0.000	0.000
42	A	82	GLU	-1	-0.926	-0.969	49.295	0.008	0.008	0.000	0.000	0.000	0.000
43	A	83	ILE	0	-0.030	-0.031	49.128	0.000	0.000	0.000	0.000	0.000	0.000
44	A	84	GLY	0	0.001	0.006	46.305	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	85	GLU	-1	-0.809	-0.877	46.370	0.016	0.016	0.000	0.000	0.000	0.000
46	A	86	ASP	-1	-0.943	-0.964	40.793	0.020	0.020	0.000	0.000	0.000	0.000
47	A	87	VAL	0	-0.053	-0.030	42.753	0.003	0.003	0.000	0.000	0.000	0.000
48	A	88	ASP	-1	-0.787	-0.865	39.518	0.027	0.027	0.000	0.000	0.000	0.000
49	A	89	TYR	0	-0.028	-0.026	43.157	0.002	0.002	0.000	0.000	0.000	0.000
50	A	90	ASP	-1	-0.869	-0.917	43.777	0.030	0.030	0.000	0.000	0.000	0.000
51	A	91	GLU	-1	-0.805	-0.916	46.526	0.013	0.013	0.000	0.000	0.000	0.000
52	A	92	GLU	-1	-0.826	-0.907	49.018	0.026	0.026	0.000	0.000	0.000	0.000
53	A	93	LEU	0	-0.021	-0.003	51.125	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	94	TYR	0	-0.001	-0.042	52.444	0.000	0.000	0.000	0.000	0.000	0.000
55	A	95	VAL	0	0.009	0.005	54.721	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	96	ALA	0	0.043	0.007	56.741	0.001	0.001	0.000	0.000	0.000	0.000
57	A	97	GLY	0	-0.005	0.002	59.195	0.000	0.000	0.000	0.000	0.000	0.000
58	A	98	ASN	0	-0.066	-0.024	62.488	0.000	0.000	0.000	0.000	0.000	0.000
59	A	99	MET	0	-0.022	0.007	61.910	0.000	0.000	0.000	0.000	0.000	0.000
60	A	100	VAL	0	0.038	0.023	58.720	0.000	0.000	0.000	0.000	0.000	0.000
61	A	101	ILE	0	-0.030	-0.013	56.521	0.000	0.000	0.000	0.000	0.000	0.000
62	A	102	TRP	0	0.024	0.023	53.953	0.000	0.000	0.000	0.000	0.000	0.000
63	A	103	SER	0	-0.017	-0.021	52.927	0.001	0.001	0.000	0.000	0.000	0.000
64	A	104	LYS	1	0.842	0.938	50.919	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	105	GLY	0	0.065	0.029	49.808	0.000	0.000	0.000	0.000	0.000	0.000
66	A	106	SER	0	0.025	0.004	44.551	0.000	0.000	0.000	0.000	0.000	0.000
67	A	107	LYS	1	0.874	0.924	38.085	-0.036	-0.036	0.000	0.000	0.000	0.000
68	A	108	SER	0	-0.028	-0.015	42.457	0.002	0.002	0.000	0.000	0.000	0.000
69	A	109	GLN	0	-0.011	-0.010	44.027	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	110	ALA	0	-0.010	-0.004	47.872	0.000	0.000	0.000	0.000	0.000	0.000
71	A	111	LEU	0	-0.029	-0.013	49.766	0.000	0.000	0.000	0.000	0.000	0.000
72	A	112	ALA	0	0.019	0.015	51.451	0.000	0.000	0.000	0.000	0.000	0.000
73	A	113	VAL	0	-0.014	0.007	53.240	0.000	0.000	0.000	0.000	0.000	0.000
74	A	114	TYR	0	-0.005	-0.023	55.468	0.000	0.000	0.000	0.000	0.000	0.000
75	A	115	LYS	1	0.883	0.951	57.840	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	116	ALA	0	0.026	0.024	60.144	0.000	0.000	0.000	0.000	0.000	0.000
77	A	117	PHE	0	-0.001	-0.012	60.365	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	118	THR	0	-0.005	-0.009	63.821	0.001	0.001	0.000	0.000	0.000	0.000
79	A	119	VAL	0	0.011	0.027	65.873	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	120	ASP	-1	-0.776	-0.858	68.609	0.011	0.011	0.000	0.000	0.000	0.000
81	A	121	SER	0	-0.071	-0.064	69.374	0.000	0.000	0.000	0.000	0.000	0.000
82	A	122	PRO	0	-0.040	-0.033	64.593	0.000	0.000	0.000	0.000	0.000	0.000
83	A	123	VAL	0	0.013	0.008	60.896	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	124	GLN	0	-0.093	-0.035	61.512	0.001	0.001	0.000	0.000	0.000	0.000
85	A	125	GLN	0	0.007	-0.013	56.470	0.000	0.000	0.000	0.000	0.000	0.000
86	A	126	ALA	0	0.011	0.003	57.790	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	127	LEU	0	-0.034	-0.019	55.743	0.001	0.001	0.000	0.000	0.000	0.000
88	A	128	TRP	0	0.026	0.003	50.688	0.000	0.000	0.000	0.000	0.000	0.000
89	A	129	CYS	0	-0.035	-0.011	56.409	0.000	0.000	0.000	0.000	0.000	0.000
90	A	130	ASP	-1	-0.931	-0.964	56.797	0.004	0.004	0.000	0.000	0.000	0.000
91	A	131	PHE	0	0.071	0.031	59.875	0.000	0.000	0.000	0.000	0.000	0.000
92	A	132	ILE	0	-0.041	-0.013	61.169	0.000	0.000	0.000	0.000	0.000	0.000
93	A	133	ILE	0	0.001	0.028	63.778	0.000	0.000	0.000	0.000	0.000	0.000
94	A	134	SER	0	0.016	0.009	65.086	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	135	GLN	0	0.024	0.012	63.499	0.000	0.000	0.000	0.000	0.000	0.000
96	A	136	ASP	-1	-0.689	-0.816	59.209	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	137	LYS	1	0.777	0.865	62.554	0.005	0.005	0.000	0.000	0.000	0.000
98	A	138	SER	0	-0.068	-0.038	59.013	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	139	GLU	-1	-0.775	-0.878	58.243	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	140	LYS	1	0.842	0.931	55.895	0.012	0.012	0.000	0.000	0.000	0.000
101	A	141	ALA	0	0.061	0.023	50.732	0.001	0.001	0.000	0.000	0.000	0.000
102	A	142	TYR	0	-0.002	-0.005	51.720	0.000	0.000	0.000	0.000	0.000	0.000
103	A	143	SER	0	-0.061	-0.027	54.007	0.001	0.001	0.000	0.000	0.000	0.000
104	A	144	SER	0	0.012	0.001	55.772	0.000	0.000	0.000	0.000	0.000	0.000
105	A	145	ASN	0	-0.017	-0.012	57.848	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	146	GLU	-1	-0.883	-0.929	59.697	0.000	0.000	0.000	0.000	0.000	0.000
107	A	147	VAL	0	-0.061	-0.048	58.360	0.000	0.000	0.000	0.000	0.000	0.000
108	A	148	GLU	-1	-0.781	-0.844	61.628	0.004	0.004	0.000	0.000	0.000	0.000
109	A	149	LYS	1	0.940	0.967	55.238	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	150	CYS	0	-0.028	0.004	59.988	0.000	0.000	0.000	0.000	0.000	0.000
111	A	151	ILE	0	-0.014	0.002	57.985	0.000	0.000	0.000	0.000	0.000	0.000
112	A	152	CYS	0	-0.045	-0.011	59.900	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	153	ILE	0	0.026	0.005	60.539	0.001	0.001	0.000	0.000	0.000	0.000
114	A	154	LEU	0	0.030	0.022	62.521	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	155	GLN	0	-0.027	-0.044	64.080	0.001	0.001	0.000	0.000	0.000	0.000
116	A	156	SER	0	0.004	-0.009	66.838	0.000	0.000	0.000	0.000	0.000	0.000
117	A	157	SER	0	-0.027	0.003	69.177	0.000	0.000	0.000	0.000	0.000	0.000
118	A	158	CYS	0	-0.056	-0.020	70.003	0.000	0.000	0.000	0.000	0.000	0.000
119	A	159	ILE	0	0.017	0.000	63.989	0.001	0.001	0.000	0.000	0.000	0.000
120	A	160	ASN	0	0.017	0.011	66.416	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	161	MET	0	-0.024	-0.024	64.293	0.000	0.000	0.000	0.000	0.000	0.000
122	A	162	HIS	0	-0.006	0.000	63.818	0.000	0.000	0.000	0.000	0.000	0.000
123	A	163	SER	0	0.019	-0.040	63.045	0.000	0.000	0.000	0.000	0.000	0.000
124	A	164	ILE	0	-0.019	-0.026	58.946	0.000	0.000	0.000	0.000	0.000	0.000
125	A	165	GLU	-1	-0.835	-0.892	62.439	0.005	0.005	0.000	0.000	0.000	0.000
126	A	166	GLY	0	-0.035	-0.006	65.474	0.000	0.000	0.000	0.000	0.000	0.000
127	A	167	LYS	1	0.764	0.867	66.989	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	168	ASP	-1	-0.885	-0.941	67.799	0.008	0.008	0.000	0.000	0.000	0.000
129	A	169	TYR	0	-0.049	-0.054	67.709	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	170	ILE	0	0.011	0.012	69.344	0.000	0.000	0.000	0.000	0.000	0.000
131	A	171	ALA	0	0.027	0.015	70.214	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	172	SER	0	-0.007	-0.013	71.266	0.001	0.001	0.000	0.000	0.000	0.000
133	A	173	LEU	0	0.048	0.029	67.680	0.000	0.000	0.000	0.000	0.000	0.000
134	A	174	PRO	0	-0.023	0.000	71.852	0.000	0.000	0.000	0.000	0.000	0.000
135	A	175	PHE	0	-0.025	-0.028	67.665	0.000	0.000	0.000	0.000	0.000	0.000
136	A	176	GLN	0	-0.004	-0.001	68.387	0.000	0.000	0.000	0.000	0.000	0.000
137	A	177	VAL	0	0.042	0.032	63.395	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	178	ALA	0	-0.039	-0.005	61.473	0.001	0.001	0.000	0.000	0.000	0.000
139	A	179	ASN	0	-0.030	-0.023	57.185	0.002	0.002	0.000	0.000	0.000	0.000
140	A	180	VAL	0	-0.013	-0.008	59.609	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	181	TRP	0	-0.020	-0.012	52.057	0.001	0.001	0.000	0.000	0.000	0.000
142	A	182	PRO	0	0.009	0.015	54.223	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	183	THR	0	-0.015	-0.033	55.815	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	184	LYS	1	0.921	0.961	55.203	0.005	0.005	0.000	0.000	0.000	0.000
145	A	185	TYR	0	-0.043	-0.040	57.230	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	186	GLY	0	0.069	0.052	60.190	0.000	0.000	0.000	0.000	0.000	0.000
147	A	187	LEU	0	-0.052	-0.010	60.119	0.000	0.000	0.000	0.000	0.000	0.000
148	A	188	LEU	0	-0.004	-0.003	58.844	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	189	PHE	0	0.020	-0.004	60.808	0.001	0.001	0.000	0.000	0.000	0.000
150	A	190	GLU	-1	-0.756	-0.871	58.245	0.004	0.004	0.000	0.000	0.000	0.000
151	A	191	ARG	1	0.849	0.913	62.525	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	192	SER	0	-0.014	-0.012	64.809	0.000	0.000	0.000	0.000	0.000	0.000
153	A	193	ALA	0	-0.001	0.001	65.916	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	194	SER	0	-0.003	0.003	67.696	0.000	0.000	0.000	0.000	0.000	0.000
155	A	203	PRO	0	0.000	-0.004	81.919	0.000	0.000	0.000	0.000	0.000	0.000
156	A	204	ARG	1	0.837	0.905	74.857	0.001	0.001	0.000	0.000	0.000	0.000
157	A	205	GLU	-1	-0.790	-0.895	76.262	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	206	PRO	0	-0.058	-0.031	71.776	0.000	0.000	0.000	0.000	0.000	0.000
159	A	207	LEU	0	0.034	0.027	72.067	0.000	0.000	0.000	0.000	0.000	0.000
160	A	208	PRO	0	0.027	0.003	68.737	0.000	0.000	0.000	0.000	0.000	0.000
161	A	209	THR	0	-0.024	-0.025	64.805	0.000	0.000	0.000	0.000	0.000	0.000
162	A	210	MET	0	-0.015	0.012	59.251	0.000	0.000	0.000	0.000	0.000	0.000
163	A	211	PHE	0	0.024	0.014	64.627	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	212	SER	0	-0.025	-0.009	64.155	0.000	0.000	0.000	0.000	0.000	0.000
165	A	213	MET	0	0.023	0.019	64.922	0.000	0.000	0.000	0.000	0.000	0.000
166	A	214	LEU	0	0.004	-0.004	64.440	0.000	0.000	0.000	0.000	0.000	0.000
167	A	215	HIS	1	0.793	0.869	65.922	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	216	PRO	0	0.019	0.005	66.275	0.000	0.000	0.000	0.000	0.000	0.000
169	A	217	LEU	0	-0.026	-0.012	68.597	0.000	0.000	0.000	0.000	0.000	0.000
170	A	218	ASP	-1	-0.856	-0.891	70.063	0.000	0.000	0.000	0.000	0.000	0.000
171	A	219	GLU	-1	-0.928	-0.974	71.894	0.002	0.002	0.000	0.000	0.000	0.000
172	A	220	ILE	0	-0.052	-0.013	69.383	0.000	0.000	0.000	0.000	0.000	0.000
173	A	221	THR	0	0.012	-0.015	68.824	0.000	0.000	0.000	0.000	0.000	0.000
174	A	222	PRO	0	-0.055	-0.019	68.321	0.000	0.000	0.000	0.000	0.000	0.000
175	A	223	LEU	0	-0.002	-0.001	61.078	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	224	VAL	0	-0.014	-0.009	65.477	0.000	0.000	0.000	0.000	0.000	0.000
177	A	225	CYS	0	-0.056	-0.025	61.751	0.000	0.000	0.000	0.000	0.000	0.000
178	A	226	LYS	1	0.902	0.929	60.872	0.010	0.010	0.000	0.000	0.000	0.000
179	A	227	SER	0	0.063	0.028	59.665	0.000	0.000	0.000	0.000	0.000	0.000
180	A	228	GLY	0	-0.006	0.022	58.891	0.000	0.000	0.000	0.000	0.000	0.000
181	A	229	SER	0	-0.007	-0.016	59.915	0.000	0.000	0.000	0.000	0.000	0.000
182	A	230	LEU	0	0.011	0.014	58.335	0.000	0.000	0.000	0.000	0.000	0.000
183	A	231	PHE	0	0.038	0.007	61.481	0.000	0.000	0.000	0.000	0.000	0.000
184	A	232	GLY	0	0.017	0.026	65.311	0.000	0.000	0.000	0.000	0.000	0.000
185	A	233	SER	0	-0.061	-0.030	67.174	0.001	0.001	0.000	0.000	0.000	0.000
186	A	234	SER	0	-0.028	-0.035	63.256	0.000	0.000	0.000	0.000	0.000	0.000
187	A	235	ARG	1	0.921	0.948	65.929	0.009	0.009	0.000	0.000	0.000	0.000
188	A	236	VAL	0	0.041	0.022	65.601	0.000	0.000	0.000	0.000	0.000	0.000
189	A	237	GLN	0	0.010	0.013	65.394	0.000	0.000	0.000	0.000	0.000	0.000
190	A	238	TYR	0	0.029	-0.011	66.835	0.000	0.000	0.000	0.000	0.000	0.000
191	A	239	VAL	0	-0.002	-0.005	62.669	0.000	0.000	0.000	0.000	0.000	0.000
192	A	240	VAL	0	0.019	0.007	65.639	0.001	0.001	0.000	0.000	0.000	0.000
193	A	241	ASP	-1	-0.801	-0.887	61.871	0.000	0.000	0.000	0.000	0.000	0.000
194	A	242	HIS	0	-0.014	-0.004	63.570	0.001	0.001	0.000	0.000	0.000	0.000
195	A	243	ALA	0	-0.004	0.003	59.719	0.001	0.001	0.000	0.000	0.000	0.000
196	A	244	MET	0	-0.010	0.006	57.911	0.000	0.000	0.000	0.000	0.000	0.000
197	A	245	LYS	1	0.814	0.910	55.721	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	246	ILE	0	0.000	-0.006	54.183	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	247	VAL	0	-0.053	-0.026	49.761	0.001	0.001	0.000	0.000	0.000	0.000
200	A	248	PHE	0	-0.010	-0.011	46.500	0.001	0.001	0.000	0.000	0.000	0.000
201	A	249	LEU	0	0.020	0.010	50.707	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	250	ASN	0	-0.078	-0.037	48.251	0.003	0.003	0.000	0.000	0.000	0.000
203	A	251	THR	0	0.024	0.002	51.134	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	252	ASP	-1	-0.903	-0.940	48.968	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	253	PRO	0	0.040	0.022	47.115	0.001	0.001	0.000	0.000	0.000	0.000
206	A	254	SER	0	-0.020	-0.024	50.106	0.002	0.002	0.000	0.000	0.000	0.000
207	A	255	ILE	0	-0.038	-0.007	48.186	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	256	VAL	0	0.024	0.015	52.857	0.001	0.001	0.000	0.000	0.000	0.000
209	A	257	MET	0	-0.054	-0.020	46.796	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	258	THR	0	0.057	0.021	51.619	0.001	0.001	0.000	0.000	0.000	0.000
211	A	259	TYR	0	-0.027	-0.034	50.572	0.000	0.000	0.000	0.000	0.000	0.000
212	A	260	ASP	-1	-0.783	-0.859	53.337	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	261	ALA	0	-0.010	-0.029	54.902	0.000	0.000	0.000	0.000	0.000	0.000
214	A	262	VAL	0	-0.064	-0.040	56.687	0.001	0.001	0.000	0.000	0.000	0.000
215	A	263	GLN	0	-0.058	-0.042	55.247	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	264	ASN	0	-0.103	-0.039	51.818	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	265	VAL	0	0.018	0.019	49.831	0.000	0.000	0.000	0.000	0.000	0.000
218	A	266	HIS	0	0.021	-0.004	47.667	0.002	0.002	0.000	0.000	0.000	0.000
219	A	267	SER	0	-0.027	-0.031	50.430	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	268	VAL	0	-0.035	-0.007	48.200	0.002	0.002	0.000	0.000	0.000	0.000
221	A	269	TRP	0	0.004	-0.022	51.659	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	270	THR	0	0.048	0.023	54.116	0.001	0.001	0.000	0.000	0.000	0.000
223	A	271	LEU	0	-0.019	0.000	55.435	0.000	0.000	0.000	0.000	0.000	0.000
224	A	272	ARG	1	0.831	0.903	57.546	0.008	0.008	0.000	0.000	0.000	0.000
225	A	273	ARG	1	0.961	0.974	60.299	0.004	0.004	0.000	0.000	0.000	0.000
226	A	274	VAL	0	-0.023	0.003	63.918	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	275	LYS	1	0.822	0.903	64.428	0.010	0.010	0.000	0.000	0.000	0.000
228	A	276	SER	0	0.080	0.027	68.148	0.000	0.000	0.000	0.000	0.000	0.000
229	A	277	GLU	-1	-0.874	-0.914	68.299	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	278	GLU	-1	-0.954	-0.993	70.954	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	279	GLU	-1	-0.947	-0.971	72.183	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	280	ASN	0	-0.098	-0.039	72.120	0.000	0.000	0.000	0.000	0.000	0.000
233	A	403	ILE	0	0.033	0.022	73.766	0.000	0.000	0.000	0.000	0.000	0.000
234	A	404	VAL	0	0.008	0.000	72.680	0.000	0.000	0.000	0.000	0.000	0.000
235	A	405	PRO	0	0.005	0.012	68.252	0.000	0.000	0.000	0.000	0.000	0.000
236	A	406	GLU	-1	-0.756	-0.863	67.253	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	407	LEU	0	-0.053	-0.034	61.621	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	408	CYS	0	-0.048	-0.030	62.115	0.000	0.000	0.000	0.000	0.000	0.000
239	A	409	ILE	0	0.021	0.030	58.178	0.000	0.000	0.000	0.000	0.000	0.000
240	A	410	ASP	-1	-0.769	-0.886	58.220	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	411	HIS	0	-0.019	-0.011	53.866	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	412	LEU	0	-0.034	-0.002	51.222	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	413	TRP	0	0.030	0.009	44.620	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	414	THR	0	0.042	0.024	50.214	0.002	0.002	0.000	0.000	0.000	0.000
245	A	415	GLU	-1	-0.741	-0.813	45.761	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	416	THR	0	0.005	-0.018	45.424	0.000	0.000	0.000	0.000	0.000	0.000
247	A	417	ILE	0	-0.019	-0.006	42.828	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	418	THR	0	-0.017	-0.006	46.534	0.001	0.001	0.000	0.000	0.000	0.000
249	A	419	ASN	0	-0.029	-0.009	47.852	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	420	ILE	0	0.038	0.022	50.648	0.001	0.001	0.000	0.000	0.000	0.000
251	A	421	ARG	1	0.795	0.884	46.180	0.010	0.010	0.000	0.000	0.000	0.000
252	A	422	GLU	-1	-0.815	-0.896	44.106	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	423	LYS	1	0.944	0.974	46.640	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	424	ASN	0	0.014	-0.002	46.490	0.003	0.003	0.000	0.000	0.000	0.000
255	A	425	SER	0	-0.062	-0.006	47.457	0.000	0.000	0.000	0.000	0.000	0.000
256	A	426	GLN	0	0.044	0.023	48.320	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	427	ALA	0	-0.046	-0.020	46.049	0.002	0.002	0.000	0.000	0.000	0.000
258	A	428	SER	0	-0.074	-0.038	44.782	0.000	0.000	0.000	0.000	0.000	0.000
259	A	429	LYS	1	0.827	0.887	40.690	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	430	VAL	0	0.005	-0.004	44.278	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	431	PHE	0	-0.029	-0.015	37.977	0.002	0.002	0.000	0.000	0.000	0.000
262	A	432	ILE	0	0.017	0.015	42.008	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	433	THR	0	-0.068	-0.064	36.507	0.003	0.003	0.000	0.000	0.000	0.000
264	A	434	SER	0	0.023	0.013	36.851	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	435	ASP	-1	-0.814	-0.912	31.860	-0.019	-0.019	0.000	0.000	0.000	0.000
266	A	436	LEU	0	0.026	0.003	27.084	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	437	CYS	0	-0.147	-0.072	31.345	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	438	GLY	0	0.039	0.029	33.456	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	439	GLN	0	-0.070	-0.024	35.464	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	440	LYS	1	0.881	0.934	37.157	0.015	0.015	0.000	0.000	0.000	0.000
271	A	441	PHE	0	0.009	-0.004	34.450	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	442	LEU	0	-0.007	0.003	39.723	0.002	0.002	0.000	0.000	0.000	0.000
273	A	443	CYS	0	-0.029	-0.013	37.750	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	444	PHE	0	0.020	0.007	40.985	0.002	0.002	0.000	0.000	0.000	0.000
275	A	445	LEU	0	0.000	0.009	39.542	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	446	VAL	0	0.008	0.010	42.128	0.001	0.001	0.000	0.000	0.000	0.000
277	A	447	GLU	-1	-0.779	-0.870	42.312	0.024	0.024	0.000	0.000	0.000	0.000
278	A	448	SER	0	-0.031	-0.036	42.728	0.001	0.001	0.000	0.000	0.000	0.000
279	A	449	GLN	0	0.001	0.000	41.307	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	450	LEU	0	-0.017	0.002	37.392	0.000	0.000	0.000	0.000	0.000	0.000
281	A	451	GLN	0	0.023	0.025	37.150	0.000	0.000	0.000	0.000	0.000	0.000
282	A	452	LEU	0	0.028	0.019	36.156	0.000	0.000	0.000	0.000	0.000	0.000
283	A	453	ARG	1	0.753	0.851	37.555	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	454	CYS	0	0.008	-0.001	36.708	0.002	0.002	0.000	0.000	0.000	0.000
285	A	455	VAL	0	-0.033	-0.018	38.483	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	456	LYS	1	0.886	0.946	34.924	0.036	0.036	0.000	0.000	0.000	0.000
287	A	457	PHE	0	-0.020	-0.018	40.137	0.000	0.000	0.000	0.000	0.000	0.000
288	A	458	GLN	0	-0.012	-0.003	42.136	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	459	GLU	-1	-0.782	-0.879	44.496	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	460	SER	0	-0.013	-0.033	46.949	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	461	ASN	0	-0.007	-0.016	46.203	0.001	0.001	0.000	0.000	0.000	0.000
292	A	462	ASP	-1	-0.827	-0.849	49.701	-0.020	-0.020	0.000	0.000	0.000	0.000
293	A	463	LYS	1	0.816	0.890	51.735	0.015	0.015	0.000	0.000	0.000	0.000
294	A	464	THR	0	-0.069	-0.052	52.672	0.002	0.002	0.000	0.000	0.000	0.000
295	A	465	GLN	0	-0.057	-0.029	52.669	0.001	0.001	0.000	0.000	0.000	0.000
296	A	466	LEU	0	-0.012	-0.004	47.685	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	467	ILE	0	0.006	0.010	45.954	0.000	0.000	0.000	0.000	0.000	0.000
298	A	468	PHE	0	0.026	-0.003	44.743	0.001	0.001	0.000	0.000	0.000	0.000
299	A	469	GLY	0	0.017	0.007	41.757	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	470	SER	0	-0.030	-0.018	37.632	0.000	0.000	0.000	0.000	0.000	0.000
301	A	471	VAL	0	0.017	0.009	39.270	0.002	0.002	0.000	0.000	0.000	0.000
302	A	472	THR	0	-0.017	-0.004	33.398	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	473	ASN	0	0.001	-0.002	36.223	0.006	0.006	0.000	0.000	0.000	0.000
304	A	474	ILE	0	0.037	0.024	31.856	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	475	PRO	0	-0.032	-0.020	31.307	0.002	0.002	0.000	0.000	0.000	0.000
306	A	476	ALA	0	-0.030	-0.018	33.052	0.004	0.004	0.000	0.000	0.000	0.000
307	A	477	LYS	1	0.826	0.899	35.522	-0.032	-0.032	0.000	0.000	0.000	0.000
308	A	478	ASP	-1	-0.760	-0.873	36.753	0.027	0.027	0.000	0.000	0.000	0.000
309	A	479	ALA	0	0.005	0.001	36.236	0.002	0.002	0.000	0.000	0.000	0.000
310	A	480	ALA	0	-0.007	0.002	36.387	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	481	PRO	0	0.034	0.033	36.147	0.002	0.002	0.000	0.000	0.000	0.000
312	A	482	VAL	0	-0.026	-0.026	33.639	0.003	0.003	0.000	0.000	0.000	0.000
313	A	483	GLU	-1	-0.752	-0.872	35.499	0.008	0.008	0.000	0.000	0.000	0.000
314	A	484	LYS	1	0.813	0.927	36.571	-0.027	-0.027	0.000	0.000	0.000	0.000
315	A	485	ILE	0	-0.016	-0.013	30.838	0.000	0.000	0.000	0.000	0.000	0.000
316	A	486	ASP	-1	-0.872	-0.915	31.917	0.003	0.003	0.000	0.000	0.000	0.000
317	A	487	THR	0	-0.035	-0.022	29.140	0.001	0.001	0.000	0.000	0.000	0.000
318	A	488	MET	0	-0.006	0.008	31.806	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	489	LEU	0	-0.012	-0.003	30.860	0.004	0.004	0.000	0.000	0.000	0.000
320	A	490	VAL	0	0.005	-0.005	31.494	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	491	LEU	0	0.004	0.013	31.740	0.008	0.008	0.000	0.000	0.000	0.000
322	A	492	GLU	-1	-0.746	-0.865	27.993	0.053	0.053	0.000	0.000	0.000	0.000
323	A	493	GLY	0	0.034	0.006	32.370	0.003	0.003	0.000	0.000	0.000	0.000
324	A	494	SER	0	-0.038	-0.019	28.903	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	495	GLY	0	0.031	0.012	31.571	0.006	0.006	0.000	0.000	0.000	0.000
326	A	496	ASN	0	-0.089	-0.050	26.360	0.016	0.016	0.000	0.000	0.000	0.000
327	A	497	LEU	0	0.047	0.035	29.406	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	498	VAL	0	-0.082	-0.044	26.032	0.013	0.013	0.000	0.000	0.000	0.000
329	A	499	LEU	0	0.019	0.023	26.131	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	500	TYR	0	0.019	-0.007	27.091	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	501	THR	0	0.045	0.013	27.903	0.001	0.001	0.000	0.000	0.000	0.000
332	A	502	GLY	0	0.053	0.025	30.469	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	503	VAL	0	-0.043	-0.028	31.628	0.005	0.005	0.000	0.000	0.000	0.000
334	A	504	VAL	0	-0.018	-0.002	25.795	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	505	ARG	1	0.849	0.902	23.243	-0.043	-0.043	0.000	0.000	0.000	0.000
336	A	506	VAL	0	0.003	0.014	23.389	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	507	GLY	0	0.038	-0.003	22.077	0.010	0.010	0.000	0.000	0.000	0.000
338	A	508	LYS	1	0.809	0.930	22.311	-0.144	-0.144	0.000	0.000	0.000	0.000
339	A	509	VAL	0	0.024	0.008	23.532	0.015	0.015	0.000	0.000	0.000	0.000
340	A	510	PHE	0	-0.020	-0.016	21.793	0.006	0.006	0.000	0.000	0.000	0.000
341	A	511	ILE	0	0.070	0.036	26.082	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	512	PRO	0	-0.014	-0.011	27.615	0.006	0.006	0.000	0.000	0.000	0.000
343	A	513	GLY	0	0.021	0.013	29.275	-0.009	-0.009	0.000	0.000	0.000	0.000
344	A	514	LEU	0	-0.027	-0.007	30.653	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	515	PRO	0	-0.015	-0.005	27.637	0.002	0.002	0.000	0.000	0.000	0.000
346	A	516	ALA	0	0.036	0.022	27.322	-0.010	-0.010	0.000	0.000	0.000	0.000
347	A	517	PRO	0	0.069	0.014	29.275	0.007	0.007	0.000	0.000	0.000	0.000
348	A	518	SER	0	-0.040	-0.012	26.173	0.001	0.001	0.000	0.000	0.000	0.000
349	A	519	LEU	0	-0.056	-0.023	23.332	0.014	0.014	0.000	0.000	0.000	0.000
350	A	520	THR	0	-0.003	-0.003	27.148	0.005	0.005	0.000	0.000	0.000	0.000
351	A	521	MET	0	0.037	0.025	30.591	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	522	SER	0	-0.046	-0.001	33.424	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	581	GLY	0	0.039	0.006	35.470	0.001	0.001	0.000	0.000	0.000	0.000
354	A	582	THR	0	-0.024	-0.017	36.107	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	583	TYR	0	-0.027	-0.014	35.247	0.005	0.005	0.000	0.000	0.000	0.000
356	A	584	ILE	0	0.021	0.009	33.159	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	585	HIS	0	-0.074	-0.041	36.994	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	586	SER	0	-0.056	-0.053	39.675	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	587	ILE	0	0.003	-0.003	34.561	0.004	0.004	0.000	0.000	0.000	0.000
360	A	588	ARG	1	0.812	0.875	38.799	-0.034	-0.034	0.000	0.000	0.000	0.000
361	A	589	ASP	-1	-0.769	-0.866	40.834	0.032	0.032	0.000	0.000	0.000	0.000
362	A	590	PRO	0	0.043	0.041	39.052	0.002	0.002	0.000	0.000	0.000	0.000
363	A	591	VAL	0	-0.034	-0.015	40.152	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	592	HIS	0	-0.015	-0.019	39.218	0.002	0.002	0.000	0.000	0.000	0.000
365	A	593	ASN	0	0.033	0.009	32.956	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	594	ARG	1	0.821	0.894	34.863	-0.045	-0.045	0.000	0.000	0.000	0.000
367	A	595	VAL	0	0.016	0.007	35.761	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	596	THR	0	-0.012	0.009	37.640	0.005	0.005	0.000	0.000	0.000	0.000
369	A	597	LEU	0	-0.009	0.000	34.111	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	598	GLU	-1	-0.759	-0.851	38.700	0.036	0.036	0.000	0.000	0.000	0.000
371	A	599	LEU	0	-0.005	-0.005	37.088	0.003	0.003	0.000	0.000	0.000	0.000
372	A	600	SER	0	-0.006	-0.003	39.585	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	601	ASN	0	0.005	0.025	41.258	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	602	GLY	0	0.000	0.005	43.505	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	603	SER	0	-0.043	-0.029	41.907	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	604	MET	0	-0.004	-0.013	41.888	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	605	VAL	0	0.022	0.019	36.462	0.001	0.001	0.000	0.000	0.000	0.000
378	A	606	ARG	1	0.787	0.877	38.543	-0.038	-0.038	0.000	0.000	0.000	0.000
379	A	607	ILE	0	0.006	0.005	32.182	0.003	0.003	0.000	0.000	0.000	0.000
380	A	608	THR	0	-0.043	-0.047	32.351	-0.007	-0.007	0.000	0.000	0.000	0.000
381	A	609	ILE	0	-0.001	0.006	29.494	0.010	0.010	0.000	0.000	0.000	0.000
382	A	610	PRO	0	-0.048	-0.019	26.190	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	611	GLU	-1	-0.895	-0.958	28.651	0.025	0.025	0.000	0.000	0.000	0.000
384	A	612	ILE	0	-0.026	-0.023	24.791	0.010	0.010	0.000	0.000	0.000	0.000
385	A	613	ALA	0	0.003	0.022	25.592	-0.009	-0.009	0.000	0.000	0.000	0.000

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