FMO DATABASE

FMODB ID: 94N92

Calculation Name: 4LDP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LDP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ALN7

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6257131.233386
FMO2-HF: Nuclear repulsion	6108684.364244
FMO2-HF: Total energy	-148446.869142
FMO2-MP2: Total energy	-148879.512764

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:-1:SER)

Summations of interaction energy for fragment #1(A:-1: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.
-14.461	-8.052	11.955	-9.139	-9.223	-0.058

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / 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	1	MET	0	-0.004	-0.001	3.332	-0.670	2.035	0.286	-1.302	-1.688	0.005
4	A	2	ARG	1	0.875	0.949	3.315	1.010	1.806	0.040	-0.281	-0.555	-0.001
5	A	3	VAL	0	0.003	-0.001	5.044	0.402	0.420	-0.001	-0.001	-0.016	0.000
6	A	4	LEU	0	0.010	0.005	8.371	-0.074	-0.074	0.000	0.000	0.000	0.000
7	A	5	PHE	0	0.023	0.005	10.878	0.060	0.060	0.000	0.000	0.000	0.000
8	A	6	THR	0	0.012	-0.010	14.508	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	7	PRO	0	-0.010	-0.010	17.556	0.014	0.014	0.000	0.000	0.000	0.000
10	A	8	LEU	0	0.060	0.027	20.371	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	9	PRO	0	0.004	0.007	23.598	0.006	0.006	0.000	0.000	0.000	0.000
12	A	10	ALA	0	0.011	-0.003	24.631	0.008	0.008	0.000	0.000	0.000	0.000
13	A	11	SER	0	-0.016	-0.017	24.998	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	12	SER	0	-0.066	-0.047	24.626	0.001	0.001	0.000	0.000	0.000	0.000
15	A	13	HIS	0	0.007	-0.007	23.585	0.009	0.009	0.000	0.000	0.000	0.000
16	A	14	PHE	0	0.056	0.016	17.025	0.001	0.001	0.000	0.000	0.000	0.000
17	A	15	PHE	0	-0.032	-0.038	19.998	0.004	0.004	0.000	0.000	0.000	0.000
18	A	16	ASN	0	0.002	0.006	21.041	0.015	0.015	0.000	0.000	0.000	0.000
19	A	17	LEU	0	0.013	0.011	16.782	0.002	0.002	0.000	0.000	0.000	0.000
20	A	18	VAL	0	-0.034	0.002	16.206	0.002	0.002	0.000	0.000	0.000	0.000
21	A	19	PRO	0	0.036	0.020	15.301	0.019	0.019	0.000	0.000	0.000	0.000
22	A	20	LEU	0	0.026	0.021	13.691	0.023	0.023	0.000	0.000	0.000	0.000
23	A	21	ALA	0	0.020	0.017	11.652	0.008	0.008	0.000	0.000	0.000	0.000
24	A	22	TRP	0	-0.039	-0.054	10.472	0.061	0.061	0.000	0.000	0.000	0.000
25	A	23	ALA	0	-0.036	-0.006	11.149	0.072	0.072	0.000	0.000	0.000	0.000
26	A	24	LEU	0	0.020	0.004	7.881	0.038	0.038	0.000	0.000	0.000	0.000
27	A	25	ARG	1	0.873	0.957	5.487	-0.999	-0.999	0.000	0.000	0.000	0.000
28	A	26	ALA	0	-0.030	-0.026	7.139	0.296	0.296	0.000	0.000	0.000	0.000
29	A	27	ALA	0	-0.011	0.007	7.567	0.081	0.081	0.000	0.000	0.000	0.000
30	A	28	GLY	0	-0.045	-0.019	3.812	-0.295	-0.097	0.002	-0.108	-0.091	0.000
31	A	29	HIS	0	-0.023	-0.007	2.136	-1.449	-1.141	7.522	-4.160	-3.669	-0.035
32	A	30	GLU	-1	-0.942	-0.981	2.159	-12.325	-9.960	4.105	-3.273	-3.197	-0.027
33	A	31	VAL	0	0.000	-0.004	4.031	0.050	0.069	0.001	-0.014	-0.007	0.000
34	A	32	ARG	1	0.887	0.951	7.574	0.851	0.851	0.000	0.000	0.000	0.000
35	A	33	VAL	0	-0.009	-0.001	10.690	0.020	0.020	0.000	0.000	0.000	0.000
36	A	34	ALA	0	0.020	0.031	14.343	0.009	0.009	0.000	0.000	0.000	0.000
37	A	35	ILE	0	-0.035	-0.020	16.897	0.022	0.022	0.000	0.000	0.000	0.000
38	A	36	CYS	0	0.034	0.042	20.303	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	37	PRO	0	0.043	0.007	23.190	0.008	0.008	0.000	0.000	0.000	0.000
40	A	38	ASN	0	0.022	0.018	24.221	0.002	0.002	0.000	0.000	0.000	0.000
41	A	39	MET	0	-0.049	-0.031	23.458	0.013	0.013	0.000	0.000	0.000	0.000
42	A	40	VAL	0	0.055	0.034	20.075	0.006	0.006	0.000	0.000	0.000	0.000
43	A	41	SER	0	-0.029	-0.036	20.383	0.007	0.007	0.000	0.000	0.000	0.000
44	A	42	MET	0	0.010	0.019	21.922	0.016	0.016	0.000	0.000	0.000	0.000
45	A	43	VAL	0	-0.020	-0.006	16.178	0.010	0.010	0.000	0.000	0.000	0.000
46	A	44	THR	0	-0.010	-0.007	17.366	0.019	0.019	0.000	0.000	0.000	0.000
47	A	45	GLY	0	-0.028	-0.003	18.438	0.026	0.026	0.000	0.000	0.000	0.000
48	A	46	ALA	0	-0.035	-0.008	17.668	0.010	0.010	0.000	0.000	0.000	0.000
49	A	47	GLY	0	-0.005	0.000	15.903	0.020	0.020	0.000	0.000	0.000	0.000
50	A	48	LEU	0	-0.017	0.006	11.772	0.032	0.032	0.000	0.000	0.000	0.000
51	A	49	THR	0	-0.008	-0.015	10.336	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	50	ALA	0	0.019	-0.004	13.062	-0.049	-0.049	0.000	0.000	0.000	0.000
53	A	51	VAL	0	-0.055	-0.035	13.019	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	52	PRO	0	-0.046	-0.013	16.134	0.008	0.008	0.000	0.000	0.000	0.000
55	A	53	VAL	0	0.012	0.004	18.560	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	54	GLY	0	0.027	-0.009	21.036	0.013	0.013	0.000	0.000	0.000	0.000
57	A	55	ASP	-1	-0.970	-0.980	24.640	-0.070	-0.070	0.000	0.000	0.000	0.000
58	A	56	GLU	-1	-0.973	-1.008	27.396	-0.039	-0.039	0.000	0.000	0.000	0.000
59	A	57	LEU	0	0.018	0.002	27.101	0.000	0.000	0.000	0.000	0.000	0.000
60	A	58	ASP	-1	-0.868	-0.932	29.477	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	59	LEU	0	-0.013	-0.029	28.355	0.000	0.000	0.000	0.000	0.000	0.000
62	A	60	ILE	0	-0.060	-0.028	31.402	0.002	0.002	0.000	0.000	0.000	0.000
63	A	61	SER	0	-0.054	-0.009	33.898	0.000	0.000	0.000	0.000	0.000	0.000
64	A	62	LEU	0	-0.027	0.004	32.908	0.001	0.001	0.000	0.000	0.000	0.000
65	A	99	ASP	-1	-0.913	-0.975	35.248	-0.054	-0.054	0.000	0.000	0.000	0.000
66	A	100	ALA	0	0.044	0.019	34.412	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	101	VAL	0	-0.003	-0.015	33.231	0.000	0.000	0.000	0.000	0.000	0.000
68	A	102	GLU	-1	-0.830	-0.909	30.740	-0.076	-0.076	0.000	0.000	0.000	0.000
69	A	103	GLN	0	0.043	0.030	29.211	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	104	LEU	0	-0.045	-0.010	28.552	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	105	HIS	0	-0.058	-0.026	27.531	0.001	0.001	0.000	0.000	0.000	0.000
72	A	106	LEU	0	-0.038	-0.034	22.546	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	107	VAL	0	-0.024	-0.013	24.651	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	108	ASP	-1	-0.819	-0.924	26.728	-0.085	-0.085	0.000	0.000	0.000	0.000
75	A	109	ASP	-1	-0.872	-0.961	27.219	-0.099	-0.099	0.000	0.000	0.000	0.000
76	A	110	ARG	1	0.921	0.979	26.572	0.068	0.068	0.000	0.000	0.000	0.000
77	A	111	SER	0	0.037	0.018	23.915	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	112	LEU	0	0.019	0.014	21.819	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	113	ASP	-1	-0.845	-0.918	21.899	-0.142	-0.142	0.000	0.000	0.000	0.000
80	A	114	ASP	-1	-0.838	-0.898	21.556	-0.172	-0.172	0.000	0.000	0.000	0.000
81	A	115	LEU	0	-0.054	-0.029	16.546	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	116	MET	0	0.011	0.006	17.157	-0.050	-0.050	0.000	0.000	0.000	0.000
83	A	117	GLY	0	0.012	0.023	17.745	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	118	PHE	0	-0.044	-0.036	11.031	-0.054	-0.054	0.000	0.000	0.000	0.000
85	A	119	ALA	0	-0.012	-0.012	13.097	-0.090	-0.090	0.000	0.000	0.000	0.000
86	A	120	GLU	-1	-0.905	-0.952	13.119	-0.310	-0.310	0.000	0.000	0.000	0.000
87	A	121	LYS	1	0.839	0.931	13.611	0.277	0.277	0.000	0.000	0.000	0.000
88	A	122	TRP	0	-0.060	-0.048	5.998	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	123	GLN	0	-0.010	-0.003	8.529	-0.198	-0.198	0.000	0.000	0.000	0.000
90	A	124	PRO	0	-0.048	-0.008	7.877	-0.175	-0.175	0.000	0.000	0.000	0.000
91	A	125	ASP	-1	-0.816	-0.915	6.343	-0.335	-0.335	0.000	0.000	0.000	0.000
92	A	126	LEU	0	-0.020	-0.022	9.395	0.092	0.092	0.000	0.000	0.000	0.000
93	A	127	VAL	0	-0.019	-0.016	11.103	-0.061	-0.061	0.000	0.000	0.000	0.000
94	A	128	VAL	0	-0.017	0.000	13.094	0.039	0.039	0.000	0.000	0.000	0.000
95	A	129	TRP	0	-0.018	-0.026	15.592	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	130	ASP	-1	-0.792	-0.870	18.917	-0.047	-0.047	0.000	0.000	0.000	0.000
97	A	131	ALA	0	0.020	-0.024	21.722	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	132	MET	0	-0.059	-0.012	24.854	0.003	0.003	0.000	0.000	0.000	0.000
99	A	133	VAL	0	-0.020	0.006	21.615	0.000	0.000	0.000	0.000	0.000	0.000
100	A	134	CYS	0	-0.033	-0.026	24.199	0.001	0.001	0.000	0.000	0.000	0.000
101	A	135	SER	0	0.037	0.012	20.930	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	136	GLY	0	0.046	0.017	18.190	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	137	PRO	0	0.015	0.026	18.342	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	138	VAL	0	-0.010	-0.009	20.428	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	139	VAL	0	0.033	-0.004	16.214	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	140	ALA	0	-0.011	0.003	16.084	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	141	ARG	1	0.867	0.944	17.071	0.115	0.115	0.000	0.000	0.000	0.000
108	A	142	ALA	0	-0.040	-0.023	19.617	0.003	0.003	0.000	0.000	0.000	0.000
109	A	143	LEU	0	-0.024	-0.011	13.773	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	144	GLY	0	-0.050	-0.007	16.011	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	145	ALA	0	-0.040	0.000	12.823	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	146	ARG	1	0.918	0.959	13.366	0.183	0.183	0.000	0.000	0.000	0.000
113	A	147	HIS	0	0.009	0.001	14.418	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	148	VAL	0	-0.026	-0.004	16.472	0.017	0.017	0.000	0.000	0.000	0.000
115	A	149	ARG	1	0.818	0.906	18.269	0.055	0.055	0.000	0.000	0.000	0.000
116	A	150	MET	0	-0.046	-0.016	17.603	0.013	0.013	0.000	0.000	0.000	0.000
117	A	151	LEU	0	-0.037	-0.014	21.225	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	152	VAL	0	0.020	-0.003	23.854	0.004	0.004	0.000	0.000	0.000	0.000
119	A	153	ALA	0	-0.002	-0.005	25.982	0.006	0.006	0.000	0.000	0.000	0.000
120	A	154	LEU	0	0.021	0.004	28.972	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	155	ASP	-1	-0.709	-0.807	29.170	-0.049	-0.049	0.000	0.000	0.000	0.000
122	A	156	VAL	0	-0.005	-0.019	30.704	0.000	0.000	0.000	0.000	0.000	0.000
123	A	157	SER	0	0.012	0.003	30.259	0.001	0.001	0.000	0.000	0.000	0.000
124	A	158	GLY	0	0.057	0.040	30.893	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	159	TRP	0	-0.016	0.002	31.502	0.000	0.000	0.000	0.000	0.000	0.000
126	A	160	LEU	0	-0.027	-0.023	34.986	0.001	0.001	0.000	0.000	0.000	0.000
127	A	161	ARG	1	0.698	0.809	31.758	0.059	0.059	0.000	0.000	0.000	0.000
128	A	162	SER	0	0.065	0.020	34.760	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	163	GLY	0	0.009	0.026	35.981	0.001	0.001	0.000	0.000	0.000	0.000
130	A	164	PHE	0	-0.071	-0.037	36.446	0.001	0.001	0.000	0.000	0.000	0.000
131	A	165	LEU	0	0.018	0.000	33.120	0.001	0.001	0.000	0.000	0.000	0.000
132	A	166	GLU	-1	-0.917	-0.935	37.845	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	167	TYR	0	-0.067	-0.051	40.703	0.001	0.001	0.000	0.000	0.000	0.000
134	A	168	GLN	0	-0.064	-0.043	37.454	0.000	0.000	0.000	0.000	0.000	0.000
135	A	169	GLU	-1	-0.909	-0.942	40.154	-0.041	-0.041	0.000	0.000	0.000	0.000
136	A	170	SER	0	-0.096	-0.044	42.005	0.001	0.001	0.000	0.000	0.000	0.000
137	A	171	LYS	1	0.881	0.953	44.219	0.037	0.037	0.000	0.000	0.000	0.000
138	A	172	PRO	0	0.032	0.004	45.749	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	173	PRO	0	0.036	0.024	43.831	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	174	GLU	-1	-0.887	-0.951	43.822	-0.037	-0.037	0.000	0.000	0.000	0.000
141	A	175	GLN	0	-0.066	-0.051	46.076	0.001	0.001	0.000	0.000	0.000	0.000
142	A	176	ARG	1	0.879	0.979	40.798	0.041	0.041	0.000	0.000	0.000	0.000
143	A	177	VAL	0	-0.032	-0.029	40.442	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	178	ASP	-1	-0.721	-0.849	34.828	-0.058	-0.058	0.000	0.000	0.000	0.000
145	A	179	PRO	0	-0.032	-0.019	36.628	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	180	LEU	0	0.048	0.034	31.296	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	181	GLY	0	0.052	0.035	32.147	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	182	THR	0	-0.091	-0.053	32.248	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	183	TRP	0	0.006	0.006	30.418	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	184	LEU	0	0.035	0.001	27.388	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	185	GLY	0	0.004	0.005	28.786	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	186	ALA	0	-0.031	-0.008	30.283	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	187	LYS	1	0.847	0.919	27.224	0.081	0.081	0.000	0.000	0.000	0.000
154	A	188	LEU	0	-0.009	-0.004	23.895	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	189	ALA	0	0.006	0.011	26.401	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	190	LYS	1	0.754	0.897	26.991	0.110	0.110	0.000	0.000	0.000	0.000
157	A	191	PHE	0	0.005	-0.006	22.995	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	192	GLY	0	-0.038	-0.013	24.232	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	193	ALA	0	-0.014	0.003	23.504	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	194	THR	0	-0.004	-0.015	25.611	0.006	0.006	0.000	0.000	0.000	0.000
161	A	195	PHE	0	0.042	0.000	26.343	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	196	ASP	-1	-0.866	-0.928	25.724	-0.093	-0.093	0.000	0.000	0.000	0.000
163	A	197	GLU	-1	-0.705	-0.850	27.531	-0.066	-0.066	0.000	0.000	0.000	0.000
164	A	198	GLU	-1	-0.861	-0.937	22.838	-0.108	-0.108	0.000	0.000	0.000	0.000
165	A	199	ILE	0	-0.093	-0.045	22.852	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	200	VAL	0	-0.048	-0.028	24.856	0.000	0.000	0.000	0.000	0.000	0.000
167	A	201	THR	0	-0.029	-0.033	26.243	0.002	0.002	0.000	0.000	0.000	0.000
168	A	202	GLY	0	-0.013	0.003	21.993	0.003	0.003	0.000	0.000	0.000	0.000
169	A	203	GLN	0	-0.026	-0.014	18.202	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	204	ALA	0	0.044	0.031	19.898	0.006	0.006	0.000	0.000	0.000	0.000
171	A	205	THR	0	-0.001	0.020	21.407	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	206	ILE	0	-0.005	-0.005	16.847	0.007	0.007	0.000	0.000	0.000	0.000
173	A	207	ASP	-1	-0.805	-0.923	21.374	-0.023	-0.023	0.000	0.000	0.000	0.000
174	A	208	PRO	0	-0.043	-0.020	22.866	0.004	0.004	0.000	0.000	0.000	0.000
175	A	209	ILE	0	-0.012	0.018	24.609	0.005	0.005	0.000	0.000	0.000	0.000
176	A	210	PRO	0	0.028	0.004	28.348	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	211	SER	0	0.014	-0.008	29.681	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	212	TRP	0	0.001	0.007	31.035	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	213	MET	0	-0.023	-0.005	33.043	0.000	0.000	0.000	0.000	0.000	0.000
180	A	214	ARG	1	0.825	0.906	27.225	0.018	0.018	0.000	0.000	0.000	0.000
181	A	215	LEU	0	-0.035	-0.024	32.818	0.001	0.001	0.000	0.000	0.000	0.000
182	A	216	PRO	0	-0.027	-0.010	33.640	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	217	VAL	0	0.013	-0.013	31.598	0.000	0.000	0.000	0.000	0.000	0.000
184	A	218	ASP	-1	-0.953	-0.966	32.288	-0.038	-0.038	0.000	0.000	0.000	0.000
185	A	219	LEU	0	0.004	0.000	27.525	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	220	ASP	-1	-0.914	-0.939	23.380	-0.051	-0.051	0.000	0.000	0.000	0.000
187	A	221	TYR	0	-0.071	-0.069	24.278	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	222	ILE	0	-0.027	-0.015	18.873	0.004	0.004	0.000	0.000	0.000	0.000
189	A	223	SER	0	0.005	-0.006	22.764	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	224	MET	0	-0.044	-0.003	18.732	0.002	0.002	0.000	0.000	0.000	0.000
191	A	225	ARG	1	0.907	0.975	22.384	-0.044	-0.044	0.000	0.000	0.000	0.000
192	A	226	PHE	0	0.051	0.019	22.328	0.004	0.004	0.000	0.000	0.000	0.000
193	A	227	VAL	0	-0.010	-0.013	20.544	0.006	0.006	0.000	0.000	0.000	0.000
194	A	228	PRO	0	-0.006	0.003	22.356	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	229	TYR	0	0.045	0.023	21.116	0.005	0.005	0.000	0.000	0.000	0.000
196	A	230	ASN	0	-0.051	-0.046	23.245	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	231	GLY	0	0.034	0.029	24.140	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	232	PRO	0	-0.034	-0.033	24.776	0.007	0.007	0.000	0.000	0.000	0.000
199	A	233	ALA	0	0.057	0.040	25.807	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	234	VAL	0	-0.024	-0.012	27.477	0.009	0.009	0.000	0.000	0.000	0.000
201	A	235	LEU	0	0.047	0.023	30.228	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	236	PRO	0	-0.006	0.001	32.473	0.003	0.003	0.000	0.000	0.000	0.000
203	A	237	GLU	-1	-0.882	-0.966	35.996	0.054	0.054	0.000	0.000	0.000	0.000
204	A	238	TRP	0	-0.005	-0.009	38.514	0.000	0.000	0.000	0.000	0.000	0.000
205	A	239	LEU	0	-0.061	-0.024	34.597	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	240	ARG	1	0.891	0.945	34.789	-0.064	-0.064	0.000	0.000	0.000	0.000
207	A	241	GLU	-1	-0.953	-0.948	37.803	0.045	0.045	0.000	0.000	0.000	0.000
208	A	242	ARG	1	0.924	0.969	38.633	-0.038	-0.038	0.000	0.000	0.000	0.000
209	A	243	PRO	0	0.005	0.008	41.368	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	244	THR	0	-0.017	-0.031	44.235	0.000	0.000	0.000	0.000	0.000	0.000
211	A	245	LYS	1	0.907	0.961	47.140	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	246	PRO	0	0.031	0.027	45.928	0.001	0.001	0.000	0.000	0.000	0.000
213	A	247	ARG	1	0.926	0.974	39.754	-0.034	-0.034	0.000	0.000	0.000	0.000
214	A	248	VAL	0	0.037	0.012	42.732	0.000	0.000	0.000	0.000	0.000	0.000
215	A	249	CYS	0	-0.013	0.008	36.757	0.000	0.000	0.000	0.000	0.000	0.000
216	A	250	ILE	0	0.003	0.001	40.473	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	251	THR	0	0.008	-0.032	35.603	0.000	0.000	0.000	0.000	0.000	0.000
218	A	252	ARG	1	0.921	0.946	36.686	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	253	GLY	0	0.029	0.017	32.559	0.002	0.002	0.000	0.000	0.000	0.000
220	A	254	LEU	0	0.044	0.011	28.922	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	255	THR	0	0.017	0.007	29.240	0.000	0.000	0.000	0.000	0.000	0.000
222	A	256	LYS	1	0.898	0.968	31.658	0.004	0.004	0.000	0.000	0.000	0.000
223	A	257	ARG	1	0.862	0.937	34.795	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	258	ARG	1	0.919	0.971	29.146	0.004	0.004	0.000	0.000	0.000	0.000
225	A	259	LEU	0	0.031	0.002	35.931	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	260	SER	0	0.006	0.041	38.311	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	272	GLN	0	-0.002	-0.009	49.987	0.000	0.000	0.000	0.000	0.000	0.000
228	A	273	GLU	-1	-0.867	-0.965	48.206	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	274	GLN	0	0.004	0.031	47.252	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	275	ALA	0	0.005	-0.013	48.245	0.001	0.001	0.000	0.000	0.000	0.000
231	A	276	MET	0	-0.028	0.001	47.048	0.001	0.001	0.000	0.000	0.000	0.000
232	A	277	VAL	0	0.041	0.015	43.635	0.001	0.001	0.000	0.000	0.000	0.000
233	A	278	GLU	-1	-0.783	-0.878	46.743	0.006	0.006	0.000	0.000	0.000	0.000
234	A	279	ARG	1	0.921	0.956	49.973	0.000	0.000	0.000	0.000	0.000	0.000
235	A	280	LEU	0	-0.016	-0.004	44.369	0.001	0.001	0.000	0.000	0.000	0.000
236	A	281	LEU	0	0.009	0.006	45.904	0.001	0.001	0.000	0.000	0.000	0.000
237	A	282	ARG	1	0.829	0.927	48.524	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	283	GLY	0	0.012	-0.006	51.675	0.000	0.000	0.000	0.000	0.000	0.000
239	A	284	ALA	0	-0.013	-0.020	47.879	0.000	0.000	0.000	0.000	0.000	0.000
240	A	285	ALA	0	-0.024	-0.004	49.823	0.001	0.001	0.000	0.000	0.000	0.000
241	A	286	ARG	1	0.794	0.890	51.620	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	287	LEU	0	0.032	0.021	51.021	0.000	0.000	0.000	0.000	0.000	0.000
243	A	288	ASP	-1	-0.909	-0.950	52.719	0.018	0.018	0.000	0.000	0.000	0.000
244	A	289	VAL	0	-0.024	-0.021	47.690	0.001	0.001	0.000	0.000	0.000	0.000
245	A	290	GLU	-1	-0.924	-0.970	44.920	0.028	0.028	0.000	0.000	0.000	0.000
246	A	291	VAL	0	0.040	0.017	45.147	0.000	0.000	0.000	0.000	0.000	0.000
247	A	292	ILE	0	-0.033	-0.014	39.513	0.001	0.001	0.000	0.000	0.000	0.000
248	A	293	ALA	0	0.043	0.010	41.511	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	294	THR	0	-0.089	-0.015	36.415	0.001	0.001	0.000	0.000	0.000	0.000
250	A	295	LEU	0	-0.032	-0.034	39.571	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	296	SER	0	-0.067	-0.035	40.520	0.001	0.001	0.000	0.000	0.000	0.000
252	A	297	ASP	-1	-0.892	-0.955	41.401	0.016	0.016	0.000	0.000	0.000	0.000
253	A	298	ASP	-1	-0.878	-0.920	44.276	0.005	0.005	0.000	0.000	0.000	0.000
254	A	299	GLU	-1	-0.950	-0.961	46.956	0.009	0.009	0.000	0.000	0.000	0.000
255	A	300	VAL	0	0.051	0.065	49.602	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	301	ARG	1	0.799	0.875	52.116	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	302	GLU	-1	-0.873	-0.948	54.639	0.007	0.007	0.000	0.000	0.000	0.000
258	A	303	MET	0	-0.100	-0.069	57.189	0.000	0.000	0.000	0.000	0.000	0.000
259	A	304	GLY	0	0.076	-0.002	56.536	0.000	0.000	0.000	0.000	0.000	0.000
260	A	305	GLU	-1	-1.020	-0.997	54.086	0.012	0.012	0.000	0.000	0.000	0.000
261	A	306	LEU	0	-0.006	0.017	48.642	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	307	PRO	0	0.015	-0.001	51.523	0.000	0.000	0.000	0.000	0.000	0.000
263	A	308	SER	0	0.000	-0.002	51.936	0.001	0.001	0.000	0.000	0.000	0.000
264	A	309	ASN	0	-0.042	-0.026	50.655	0.001	0.001	0.000	0.000	0.000	0.000
265	A	310	VAL	0	0.011	0.004	46.569	0.001	0.001	0.000	0.000	0.000	0.000
266	A	311	ARG	1	0.871	0.935	43.824	-0.023	-0.023	0.000	0.000	0.000	0.000
267	A	312	VAL	0	0.030	0.025	43.247	0.000	0.000	0.000	0.000	0.000	0.000
268	A	313	HIS	0	-0.022	-0.003	38.514	0.002	0.002	0.000	0.000	0.000	0.000
269	A	314	GLU	-1	-0.841	-0.912	37.259	0.015	0.015	0.000	0.000	0.000	0.000
270	A	315	TYR	0	-0.074	-0.039	33.002	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	316	VAL	0	0.001	-0.002	33.924	0.001	0.001	0.000	0.000	0.000	0.000
272	A	317	PRO	0	-0.015	0.011	30.197	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	318	LEU	0	0.008	-0.002	30.403	0.000	0.000	0.000	0.000	0.000	0.000
274	A	319	ASN	0	0.051	0.021	27.660	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	320	GLU	-1	-0.809	-0.921	27.554	0.064	0.064	0.000	0.000	0.000	0.000
276	A	321	LEU	0	-0.031	-0.015	31.596	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	322	LEU	0	-0.014	-0.011	33.007	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	323	GLU	-1	-0.892	-0.917	30.233	0.059	0.059	0.000	0.000	0.000	0.000
279	A	324	SER	0	-0.138	-0.082	34.682	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	325	CYS	0	-0.091	-0.037	37.781	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	326	SER	0	-0.040	-0.015	39.600	0.001	0.001	0.000	0.000	0.000	0.000
282	A	327	VAL	0	0.019	0.004	41.508	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	328	ILE	0	-0.033	0.009	35.864	0.001	0.001	0.000	0.000	0.000	0.000
284	A	329	ILE	0	0.025	0.014	39.971	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	330	HIS	0	-0.014	-0.041	36.660	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	331	HIS	0	0.056	0.017	38.273	0.000	0.000	0.000	0.000	0.000	0.000
287	A	332	GLY	0	0.086	0.037	36.716	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	333	SER	0	-0.021	0.010	32.035	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	334	THR	0	0.063	0.017	28.227	0.004	0.004	0.000	0.000	0.000	0.000
290	A	335	THR	0	0.061	0.040	26.211	0.003	0.003	0.000	0.000	0.000	0.000
291	A	336	THR	0	-0.002	0.023	29.039	0.004	0.004	0.000	0.000	0.000	0.000
292	A	337	GLN	0	0.012	0.011	32.264	0.001	0.001	0.000	0.000	0.000	0.000
293	A	338	GLU	-1	-0.836	-0.916	27.864	0.007	0.007	0.000	0.000	0.000	0.000
294	A	339	THR	0	0.000	-0.039	28.864	0.005	0.005	0.000	0.000	0.000	0.000
295	A	340	ALA	0	0.015	-0.004	30.046	0.004	0.004	0.000	0.000	0.000	0.000
296	A	341	THR	0	-0.043	-0.037	31.816	0.001	0.001	0.000	0.000	0.000	0.000
297	A	342	VAL	0	-0.042	-0.016	27.246	0.001	0.001	0.000	0.000	0.000	0.000
298	A	343	ASN	0	-0.053	-0.032	30.435	0.006	0.006	0.000	0.000	0.000	0.000
299	A	344	GLY	0	-0.052	-0.006	32.765	0.001	0.001	0.000	0.000	0.000	0.000
300	A	345	VAL	0	-0.046	-0.013	35.688	0.000	0.000	0.000	0.000	0.000	0.000
301	A	346	PRO	0	0.005	-0.003	37.828	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	347	GLN	0	0.032	0.022	35.158	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	348	LEU	0	0.011	0.013	40.601	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	349	ILE	0	-0.040	-0.024	38.287	0.000	0.000	0.000	0.000	0.000	0.000
305	A	350	LEU	0	0.031	0.012	41.925	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	351	PRO	0	-0.018	-0.029	40.547	0.000	0.000	0.000	0.000	0.000	0.000
307	A	352	GLY	0	-0.044	-0.033	39.306	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	353	THR	0	-0.109	-0.042	39.831	0.000	0.000	0.000	0.000	0.000	0.000
309	A	354	PHE	0	-0.008	0.007	35.752	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	355	TRP	0	0.011	-0.006	29.081	0.002	0.002	0.000	0.000	0.000	0.000
311	A	356	ASP	-1	-0.773	-0.904	33.382	-0.018	-0.018	0.000	0.000	0.000	0.000
312	A	357	GLU	-1	-0.771	-0.898	35.965	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	358	SER	0	0.025	0.016	37.495	0.002	0.002	0.000	0.000	0.000	0.000
314	A	359	ARG	1	0.974	1.007	37.982	0.015	0.015	0.000	0.000	0.000	0.000
315	A	360	ARG	1	0.834	0.904	32.359	0.010	0.010	0.000	0.000	0.000	0.000
316	A	361	ALA	0	-0.001	-0.001	36.975	0.002	0.002	0.000	0.000	0.000	0.000
317	A	362	GLU	-1	-0.910	-0.974	39.788	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	363	LEU	0	-0.046	-0.013	36.760	0.001	0.001	0.000	0.000	0.000	0.000
319	A	364	LEU	0	-0.009	-0.002	36.478	0.001	0.001	0.000	0.000	0.000	0.000
320	A	365	ALA	0	-0.019	-0.011	39.426	0.002	0.002	0.000	0.000	0.000	0.000
321	A	366	ASP	-1	-0.877	-0.928	42.346	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	367	ARG	1	0.697	0.807	36.265	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	368	GLY	0	0.005	-0.014	42.283	0.002	0.002	0.000	0.000	0.000	0.000
324	A	369	ALA	0	-0.019	0.009	39.347	0.002	0.002	0.000	0.000	0.000	0.000
325	A	370	GLY	0	0.007	-0.018	41.148	0.002	0.002	0.000	0.000	0.000	0.000
326	A	371	LEU	0	-0.036	0.004	42.577	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	372	VAL	0	0.041	0.022	43.279	0.001	0.001	0.000	0.000	0.000	0.000
328	A	373	LEU	0	-0.027	-0.012	45.567	0.000	0.000	0.000	0.000	0.000	0.000
329	A	374	ASP	-1	-0.793	-0.920	46.602	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	375	PRO	0	-0.063	-0.027	44.766	0.001	0.001	0.000	0.000	0.000	0.000
331	A	376	ALA	0	0.021	0.010	47.479	0.000	0.000	0.000	0.000	0.000	0.000
332	A	377	THR	0	-0.084	-0.038	50.585	0.000	0.000	0.000	0.000	0.000	0.000
333	A	378	PHE	0	-0.042	-0.005	48.738	0.001	0.001	0.000	0.000	0.000	0.000
334	A	379	THR	0	-0.028	-0.037	52.357	0.000	0.000	0.000	0.000	0.000	0.000
335	A	380	GLU	-1	-0.802	-0.910	53.247	0.007	0.007	0.000	0.000	0.000	0.000
336	A	381	ASP	-1	-0.881	-0.931	53.780	0.006	0.006	0.000	0.000	0.000	0.000
337	A	382	ASP	-1	-0.766	-0.853	52.437	0.003	0.003	0.000	0.000	0.000	0.000
338	A	383	VAL	0	-0.066	-0.030	48.616	0.000	0.000	0.000	0.000	0.000	0.000
339	A	384	ARG	1	0.862	0.921	50.386	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	385	GLY	0	-0.011	-0.012	52.419	0.001	0.001	0.000	0.000	0.000	0.000
341	A	386	GLN	0	0.053	0.008	48.686	0.001	0.001	0.000	0.000	0.000	0.000
342	A	387	LEU	0	0.001	0.019	46.295	0.001	0.001	0.000	0.000	0.000	0.000
343	A	388	ALA	0	0.022	0.008	48.793	0.001	0.001	0.000	0.000	0.000	0.000
344	A	389	ARG	0	0.107	0.169	50.122	0.001	0.001	0.000	0.000	0.000	0.000
345	A	390	LEU	0	-0.052	-0.027	44.133	0.001	0.001	0.000	0.000	0.000	0.000
346	A	391	LEU	0	-0.051	-0.033	46.136	0.001	0.001	0.000	0.000	0.000	0.000
347	A	392	ASP	-1	-0.946	-0.954	48.103	0.014	0.014	0.000	0.000	0.000	0.000
348	A	393	GLH	0	-0.201	-0.218	49.921	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	394	PRO	0	0.029	-0.001	47.781	0.000	0.000	0.000	0.000	0.000	0.000
350	A	395	SER	0	-0.019	-0.007	46.214	0.001	0.001	0.000	0.000	0.000	0.000
351	A	396	PHE	0	0.077	0.052	44.423	0.000	0.000	0.000	0.000	0.000	0.000
352	A	397	ALA	0	0.049	0.019	41.830	0.000	0.000	0.000	0.000	0.000	0.000
353	A	398	ALA	0	-0.056	-0.018	41.032	0.001	0.001	0.000	0.000	0.000	0.000
354	A	399	ASN	0	-0.047	-0.037	41.186	0.001	0.001	0.000	0.000	0.000	0.000
355	A	400	ALA	0	0.007	0.005	38.057	0.000	0.000	0.000	0.000	0.000	0.000
356	A	401	ALA	0	-0.029	-0.024	36.688	0.002	0.002	0.000	0.000	0.000	0.000
357	A	402	LEU	0	-0.053	-0.021	36.338	0.002	0.002	0.000	0.000	0.000	0.000
358	A	403	ILE	0	0.033	0.020	33.920	0.000	0.000	0.000	0.000	0.000	0.000
359	A	404	ARG	1	0.917	0.976	31.955	-0.040	-0.040	0.000	0.000	0.000	0.000
360	A	405	ARG	1	0.962	0.971	31.473	-0.022	-0.022	0.000	0.000	0.000	0.000
361	A	406	GLU	-1	-0.771	-0.845	31.562	0.008	0.008	0.000	0.000	0.000	0.000
362	A	407	ILE	0	-0.016	0.004	27.551	0.000	0.000	0.000	0.000	0.000	0.000
363	A	408	GLU	-1	-0.943	-0.990	27.366	0.045	0.045	0.000	0.000	0.000	0.000
364	A	409	GLU	-1	-0.980	-0.973	26.936	0.028	0.028	0.000	0.000	0.000	0.000
365	A	410	SER	0	-0.085	-0.036	25.706	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	411	PRO	0	-0.006	-0.011	21.149	0.007	0.007	0.000	0.000	0.000	0.000
367	A	412	SER	0	0.011	0.013	19.246	0.000	0.000	0.000	0.000	0.000	0.000
368	A	413	PRO	0	0.066	0.007	16.263	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	414	HIS	0	-0.019	-0.005	14.457	0.013	0.013	0.000	0.000	0.000	0.000
370	A	415	ASP	-1	-0.860	-0.946	14.846	0.045	0.045	0.000	0.000	0.000	0.000
371	A	416	ILE	0	-0.030	-0.018	15.697	-0.014	-0.014	0.000	0.000	0.000	0.000
372	A	417	VAL	0	0.003	0.016	9.988	-0.017	-0.017	0.000	0.000	0.000	0.000
373	A	418	PRO	0	0.038	0.021	12.402	-0.019	-0.019	0.000	0.000	0.000	0.000
374	A	419	ARG	1	0.918	0.965	13.627	0.014	0.014	0.000	0.000	0.000	0.000
375	A	420	LEU	0	0.012	0.010	12.312	-0.013	-0.013	0.000	0.000	0.000	0.000
376	A	421	GLU	-1	-0.812	-0.897	8.644	-0.085	-0.085	0.000	0.000	0.000	0.000
377	A	422	LYS	1	0.864	0.924	11.677	0.076	0.076	0.000	0.000	0.000	0.000
378	A	423	LEU	0	-0.001	-0.003	14.925	-0.009	-0.009	0.000	0.000	0.000	0.000
379	A	424	VAL	0	-0.018	-0.010	9.286	-0.012	-0.012	0.000	0.000	0.000	0.000
380	A	425	ALA	0	-0.030	-0.010	12.195	-0.017	-0.017	0.000	0.000	0.000	0.000
381	A	426	GLU	-1	-1.029	-1.000	13.387	-0.098	-0.098	0.000	0.000	0.000	0.000

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