FMO DATABASE

FMODB ID: 9G632

Calculation Name: 5GHE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GHE

Chain ID: A

ChEMBL ID:

UniProt ID: Q45757

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	386
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6202821.438625
FMO2-HF: Nuclear repulsion	6051821.696023
FMO2-HF: Total energy	-150999.742602
FMO2-MP2: Total energy	-151447.968203

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:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-15.341	-7.857	16.982	-6.935	-17.528	-0.025

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.022

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	3	ILE	0	-0.067	-0.022	3.809	0.486	2.267	-0.027	-0.807	-0.948	0.000
4	A	4	ASP	-1	-0.866	-0.928	6.800	-0.381	-0.381	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.004	-0.023	9.045	0.159	0.159	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.834	0.911	11.452	-0.365	-0.365	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.012	0.004	15.255	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.018	0.016	16.051	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.008	0.010	13.322	0.021	0.021	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.054	0.015	17.300	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.837	0.881	12.391	0.453	0.453	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.012	-0.020	12.222	0.010	0.010	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.007	0.007	16.476	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.019	0.024	17.422	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.015	0.001	13.373	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	HIS	0	0.019	0.005	16.588	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.000	-0.001	19.016	0.017	0.017	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.009	-0.002	16.599	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.851	0.914	13.459	0.401	0.401	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.054	-0.011	19.625	0.016	0.016	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.037	0.012	22.819	0.027	0.027	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.103	-0.040	20.461	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.021	-0.026	22.539	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.830	0.924	25.742	0.149	0.149	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.918	0.972	27.552	0.100	0.100	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.016	-0.032	29.383	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.055	0.029	26.191	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.057	-0.033	20.999	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.050	0.028	20.998	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.758	-0.859	16.247	-0.420	-0.420	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.057	-0.014	15.811	-0.060	-0.060	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.063	-0.054	13.025	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.019	0.006	6.586	0.269	0.269	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.043	0.032	8.744	-0.148	-0.148	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.009	-0.010	9.446	0.069	0.069	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.018	0.028	6.552	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.084	0.027	9.915	0.073	0.073	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.035	-0.009	10.063	-0.170	-0.170	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.021	0.002	10.213	-0.139	-0.139	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.004	-0.007	6.407	0.033	0.033	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.953	0.959	7.926	0.244	0.244	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.060	0.017	5.216	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.855	-0.908	2.262	-4.483	-3.753	1.248	-0.486	-1.492	-0.001
44	A	44	TRP	0	0.040	0.002	4.102	-0.140	0.188	0.000	-0.049	-0.279	0.000
45	A	45	ALA	0	-0.002	0.019	6.524	0.369	0.369	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.005	-0.008	3.598	-0.149	0.378	0.025	-0.099	-0.453	0.000
47	A	47	ILE	0	-0.009	-0.012	2.379	0.647	0.360	3.218	-0.608	-2.323	-0.002
48	A	48	GLY	0	0.021	0.011	5.200	0.018	0.031	-0.001	-0.005	-0.006	0.000
49	A	49	ALA	0	-0.010	0.002	8.265	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.064	-0.063	3.078	-0.542	0.207	0.892	-0.369	-1.272	0.001
51	A	51	ILE	0	0.027	0.015	8.796	-0.216	-0.216	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.006	0.005	11.141	-0.134	-0.134	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.002	-0.007	11.688	-0.099	-0.099	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.049	0.027	12.876	-0.058	-0.058	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.059	-0.042	14.554	-0.061	-0.061	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.030	-0.010	16.981	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.058	0.000	15.562	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.029	-0.004	19.383	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.031	-0.004	22.405	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.008	-0.010	24.661	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.768	-0.872	27.342	0.087	0.087	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.011	-0.003	29.404	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.040	0.011	25.811	0.010	0.010	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.042	0.019	23.096	0.010	0.010	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.791	0.874	25.845	-0.075	-0.075	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.024	-0.017	27.707	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.034	-0.005	19.107	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.012	-0.015	22.150	0.014	0.014	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.043	-0.018	24.644	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.001	0.010	28.198	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.029	-0.006	29.952	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.017	-0.017	33.707	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.895	-0.932	35.856	0.068	0.068	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.056	0.000	31.707	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.010	0.007	34.265	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.044	0.009	28.834	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.024	-0.004	30.342	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.082	0.034	30.769	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.861	-0.902	28.684	0.089	0.089	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.060	0.013	24.764	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.065	-0.043	25.918	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.014	-0.010	24.204	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.012	-0.003	20.571	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.018	0.000	21.909	0.008	0.008	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.838	-0.919	23.345	0.059	0.059	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.039	-0.025	17.743	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.045	0.011	17.041	0.018	0.018	0.000	0.000	0.000	0.000
88	A	88	CYS	0	0.018	0.011	19.275	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.019	-0.002	18.838	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.873	-0.951	13.553	0.267	0.267	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.814	0.908	15.786	-0.081	-0.081	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.047	-0.038	18.126	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.010	-0.003	13.739	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.018	0.008	13.634	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.815	-0.909	14.641	0.036	0.036	0.000	0.000	0.000	0.000
96	A	96	TRP	0	-0.049	-0.013	15.036	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	97	TRP	0	0.042	0.016	7.998	0.018	0.018	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.001	-0.004	14.028	-0.056	-0.056	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.892	0.958	15.221	0.037	0.037	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.067	-0.060	17.199	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.011	0.025	10.325	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.002	-0.014	10.590	-0.057	-0.057	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.016	-0.006	13.106	-0.039	-0.039	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.044	-0.024	15.428	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.028	0.028	10.457	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.004	0.005	13.659	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.919	0.959	15.987	0.180	0.180	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.037	0.035	15.363	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.023	0.010	15.219	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	ASN	0	0.025	0.005	17.086	0.016	0.016	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.873	-0.918	20.346	-0.220	-0.220	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.016	-0.008	16.541	0.018	0.018	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.006	-0.002	20.701	0.021	0.021	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.076	-0.047	22.399	0.026	0.026	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.012	0.004	24.454	0.018	0.018	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.033	0.014	24.414	0.013	0.013	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.009	-0.018	23.742	0.013	0.013	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.765	0.891	27.848	0.142	0.142	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.033	-0.015	28.140	0.012	0.012	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.065	0.034	28.913	0.009	0.009	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.029	-0.010	30.798	0.009	0.009	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.880	-0.944	31.117	-0.109	-0.109	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.133	0.070	32.920	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.054	-0.038	34.228	0.009	0.009	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.044	-0.034	33.918	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.818	0.909	37.687	0.072	0.072	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.876	0.972	32.779	0.106	0.106	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.829	-0.917	36.220	-0.083	-0.083	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.036	0.012	33.799	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.056	-0.058	33.331	0.006	0.006	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.024	0.013	29.866	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.896	0.951	35.014	0.077	0.077	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.854	0.909	37.804	0.088	0.088	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.066	-0.034	35.562	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.001	-0.011	37.274	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.775	-0.866	40.599	-0.069	-0.069	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.944	-0.971	42.809	-0.063	-0.063	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.038	-0.021	40.262	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.808	-0.892	44.511	-0.062	-0.062	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.084	-0.058	46.978	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.123	-0.061	45.931	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.058	0.033	47.707	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.835	-0.882	50.375	-0.044	-0.044	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.073	-0.040	52.581	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.213	-0.112	55.811	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.023	-0.001	52.535	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.898	-0.944	55.750	-0.042	-0.042	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.872	-0.961	55.852	-0.043	-0.043	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.970	-0.982	55.142	-0.044	-0.044	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.050	-0.026	53.382	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.078	0.044	50.842	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.005	-0.001	50.085	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.728	0.846	47.594	0.057	0.057	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.076	0.043	47.118	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.038	0.027	45.479	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.880	0.936	44.746	0.055	0.055	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.811	-0.903	44.109	-0.068	-0.068	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.066	0.033	38.934	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.916	0.952	39.874	0.068	0.068	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.043	-0.016	39.592	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.926	0.972	36.811	0.082	0.082	0.000	0.000	0.000	0.000
162	A	162	CYS	0	0.026	0.017	35.335	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.013	0.003	34.633	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.090	-0.037	33.416	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.025	0.021	30.542	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.006	0.016	30.062	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.913	0.961	30.354	0.100	0.100	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.854	-0.917	28.289	-0.139	-0.139	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.054	0.028	25.888	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.791	0.883	25.451	0.157	0.157	0.000	0.000	0.000	0.000
171	A	171	GLN	0	-0.025	-0.025	26.146	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	TYR	0	0.030	0.016	22.031	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.805	-0.878	21.331	-0.227	-0.227	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.825	-0.899	21.750	-0.201	-0.201	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.004	0.001	20.500	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.006	0.002	17.367	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.837	0.905	17.190	0.175	0.175	0.000	0.000	0.000	0.000
178	A	178	ASN	0	-0.030	-0.012	18.807	0.007	0.007	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.010	0.022	13.067	0.013	0.013	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.006	0.014	14.430	-0.024	-0.024	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.029	-0.020	15.500	0.013	0.013	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.038	-0.029	15.617	0.031	0.031	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.013	-0.013	9.689	0.034	0.034	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.835	-0.904	13.029	-0.255	-0.255	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.034	-0.016	15.092	0.041	0.041	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.010	0.003	8.841	0.019	0.019	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.008	0.014	8.628	0.054	0.054	0.000	0.000	0.000	0.000
188	A	188	HIS	1	0.786	0.856	12.634	0.317	0.317	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.062	0.053	16.104	0.021	0.021	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.802	-0.918	18.633	-0.091	-0.091	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.012	-0.005	20.756	0.009	0.009	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.797	0.905	23.878	0.093	0.093	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.946	0.971	24.464	0.042	0.042	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.053	-0.010	17.391	0.012	0.012	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.748	-0.834	18.189	0.017	0.017	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.033	0.014	15.709	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.023	-0.004	9.181	0.020	0.020	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.028	-0.001	12.537	0.026	0.026	0.000	0.000	0.000	0.000
199	A	199	ASN	0	-0.090	-0.062	13.604	0.019	0.019	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.027	0.010	14.247	0.017	0.017	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.029	-0.030	9.312	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.915	0.969	13.383	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.851	0.906	16.498	-0.041	-0.041	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.004	-0.001	13.187	0.008	0.008	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.858	0.917	10.940	-0.137	-0.137	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.927	-0.960	16.416	0.050	0.050	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.027	0.007	19.717	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	GLN	0	-0.037	-0.021	14.232	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.039	-0.021	18.992	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.008	0.000	21.132	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.027	0.006	22.268	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.057	-0.055	18.983	0.007	0.007	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.035	-0.009	23.071	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.028	0.001	26.038	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	HIS	0	-0.030	-0.045	26.458	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.010	-0.004	24.079	0.005	0.005	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.872	-0.939	25.042	0.139	0.139	0.000	0.000	0.000	0.000
218	A	218	SER	0	0.034	0.019	27.601	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.011	0.012	29.966	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	PRO	0	0.042	0.007	29.676	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.042	0.029	28.883	0.008	0.008	0.000	0.000	0.000	0.000
222	A	222	HIS	1	0.794	0.879	26.749	-0.113	-0.113	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.874	0.933	24.709	-0.115	-0.115	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.882	-0.932	23.877	0.170	0.170	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.001	-0.005	23.860	0.017	0.017	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.021	0.013	20.541	0.022	0.022	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.867	-0.907	19.225	0.304	0.304	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.867	0.938	19.173	-0.152	-0.152	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.017	0.010	16.816	0.028	0.028	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.917	0.951	15.035	-0.208	-0.208	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.070	-0.034	14.342	0.048	0.048	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.009	0.005	15.377	0.047	0.047	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.848	0.918	9.123	-0.934	-0.934	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.012	-0.012	10.704	0.144	0.144	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.047	-0.041	11.152	0.107	0.107	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.023	0.018	11.211	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.768	-0.843	5.485	2.418	2.418	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.908	0.948	7.064	-0.451	-0.451	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.063	-0.036	8.957	-0.119	-0.119	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.030	-0.020	6.452	-0.145	-0.145	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.836	0.904	2.637	-5.745	-5.356	3.503	-1.125	-2.767	0.008
242	A	242	ALA	0	-0.027	0.011	5.719	-0.392	-0.392	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.799	-0.877	8.255	-0.492	-0.492	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.072	-0.039	9.160	0.191	0.191	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.956	-0.980	10.434	-0.332	-0.332	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.060	-0.019	9.169	0.037	0.037	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.901	-0.969	13.224	-0.110	-0.110	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.736	0.849	16.075	0.004	0.004	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.824	0.900	15.564	0.102	0.102	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.015	-0.004	11.423	0.026	0.026	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.915	-0.955	14.325	0.029	0.029	0.000	0.000	0.000	0.000
252	A	252	TYR	0	-0.059	-0.045	9.614	0.009	0.009	0.000	0.000	0.000	0.000
253	A	253	SER	0	0.018	0.011	15.397	-0.025	-0.025	0.000	0.000	0.000	0.000
254	A	254	PHE	0	0.023	0.004	15.955	0.052	0.052	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.010	0.010	18.063	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.002	-0.009	14.511	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.020	0.027	18.409	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	258	PRO	0	0.014	-0.009	17.377	0.050	0.050	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.000	0.004	17.232	0.021	0.021	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.035	0.006	14.168	0.033	0.033	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.047	0.025	12.821	0.111	0.111	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.040	-0.025	12.694	-0.046	-0.046	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.005	0.006	11.173	0.153	0.153	0.000	0.000	0.000	0.000
264	A	264	VAL	0	0.037	0.010	9.162	-0.075	-0.075	0.000	0.000	0.000	0.000
265	A	265	TYR	0	-0.029	-0.013	12.021	0.012	0.012	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.717	-0.847	13.816	-0.083	-0.083	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.019	-0.018	10.392	0.008	0.008	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.029	-0.030	13.860	0.033	0.033	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.809	-0.870	17.167	0.035	0.035	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.006	0.012	14.050	0.008	0.008	0.000	0.000	0.000	0.000
271	A	271	THR	0	0.073	0.019	17.385	0.017	0.017	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.007	-0.001	15.851	0.004	0.004	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.019	0.007	14.095	0.029	0.029	0.000	0.000	0.000	0.000
274	A	274	GLN	0	-0.018	-0.016	16.914	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	HIS	0	-0.041	-0.011	19.990	-0.019	-0.019	0.000	0.000	0.000	0.000
276	A	276	ILE	0	0.005	0.000	14.877	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.843	0.912	19.126	-0.197	-0.197	0.000	0.000	0.000	0.000
278	A	278	ASN	0	0.026	0.008	20.890	-0.017	-0.017	0.000	0.000	0.000	0.000
279	A	279	GLN	0	-0.021	-0.016	21.090	0.002	0.002	0.000	0.000	0.000	0.000
280	A	280	ILE	0	-0.026	-0.008	18.504	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.810	-0.888	22.301	0.164	0.164	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.843	-0.905	25.679	0.118	0.118	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.033	-0.012	21.736	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.795	0.882	25.564	-0.142	-0.142	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.851	0.905	26.901	-0.132	-0.132	0.000	0.000	0.000	0.000
286	A	286	GLN	0	-0.049	-0.035	28.321	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.091	-0.049	24.999	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.783	-0.863	29.592	0.118	0.118	0.000	0.000	0.000	0.000
289	A	289	SER	0	-0.083	-0.029	32.502	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	290	ALA	0	-0.011	-0.016	32.096	0.003	0.003	0.000	0.000	0.000	0.000
291	A	291	GLN	0	-0.074	-0.041	33.642	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	HIS	0	0.101	0.036	33.146	0.009	0.009	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.851	-0.912	31.721	0.102	0.102	0.000	0.000	0.000	0.000
294	A	294	LEU	0	0.011	0.012	28.230	0.007	0.007	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.740	-0.863	27.925	0.140	0.140	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.830	0.892	27.299	-0.095	-0.095	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.776	-0.867	26.090	0.127	0.127	0.000	0.000	0.000	0.000
298	A	298	VAL	0	-0.007	-0.008	22.929	0.014	0.014	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.797	0.901	22.085	-0.113	-0.113	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.017	-0.010	21.429	0.019	0.019	0.000	0.000	0.000	0.000
301	A	301	ILE	0	0.008	0.001	20.289	0.014	0.014	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.005	-0.007	18.653	0.020	0.020	0.000	0.000	0.000	0.000
303	A	303	MET	0	-0.019	0.009	16.751	0.026	0.026	0.000	0.000	0.000	0.000
304	A	304	LEU	0	0.014	0.026	15.604	0.041	0.041	0.000	0.000	0.000	0.000
305	A	305	ASN	0	0.011	0.000	14.946	0.003	0.003	0.000	0.000	0.000	0.000
306	A	306	SER	0	-0.019	-0.030	12.081	0.052	0.052	0.000	0.000	0.000	0.000
307	A	307	ILE	0	0.023	0.013	10.834	0.105	0.105	0.000	0.000	0.000	0.000
308	A	308	ASN	0	-0.044	-0.029	10.832	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	THR	0	-0.025	-0.014	7.119	-0.047	-0.047	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.814	-0.893	6.475	1.124	1.124	0.000	0.000	0.000	0.000
311	A	311	ILE	0	-0.009	-0.002	6.477	0.164	0.164	0.000	0.000	0.000	0.000
312	A	312	ASP	-1	-0.767	-0.851	6.641	-0.013	-0.013	0.000	0.000	0.000	0.000
313	A	313	ASN	0	-0.011	0.004	2.423	-5.919	-3.875	2.508	-1.676	-2.875	-0.021
314	A	314	LEU	0	0.009	0.005	3.058	-1.411	-0.528	0.150	-0.214	-0.819	-0.006
315	A	315	TYR	0	0.007	-0.001	5.702	-0.405	-0.405	0.000	0.000	0.000	0.000
316	A	316	SER	0	-0.038	-0.031	3.031	-0.243	0.088	0.059	-0.074	-0.315	0.000
317	A	317	GLN	0	-0.034	-0.047	2.074	-0.815	-1.019	5.382	-1.413	-3.764	-0.004
318	A	318	GLY	0	0.051	0.039	3.606	0.114	0.314	0.025	-0.010	-0.215	0.000
319	A	319	GLN	0	-0.006	0.000	7.004	0.209	0.209	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.819	-0.893	5.082	-0.818	-0.818	0.000	0.000	0.000	0.000
321	A	321	ALA	0	0.027	0.011	6.590	0.210	0.210	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.010	-0.009	7.972	0.210	0.210	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.809	0.890	9.363	0.892	0.892	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.011	0.008	7.884	0.136	0.136	0.000	0.000	0.000	0.000
325	A	325	PHE	0	0.019	-0.005	10.109	0.128	0.128	0.000	0.000	0.000	0.000
326	A	326	GLN	0	0.003	0.004	13.662	0.084	0.084	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.789	0.884	13.800	0.592	0.592	0.000	0.000	0.000	0.000
328	A	328	LEU	0	0.021	0.010	14.920	0.053	0.053	0.000	0.000	0.000	0.000
329	A	329	GLN	0	-0.025	-0.019	16.708	0.037	0.037	0.000	0.000	0.000	0.000
330	A	330	GLY	0	0.009	0.003	19.178	0.037	0.037	0.000	0.000	0.000	0.000
331	A	331	ILE	0	-0.001	0.005	17.163	0.029	0.029	0.000	0.000	0.000	0.000
332	A	332	TRP	0	0.041	0.012	19.378	0.037	0.037	0.000	0.000	0.000	0.000
333	A	333	ALA	0	-0.011	-0.001	22.900	0.023	0.023	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.043	-0.025	23.926	0.023	0.023	0.000	0.000	0.000	0.000
335	A	335	ILE	0	-0.006	0.005	22.731	0.015	0.015	0.000	0.000	0.000	0.000
336	A	336	GLY	0	0.011	0.001	26.562	0.015	0.015	0.000	0.000	0.000	0.000
337	A	337	ALA	0	-0.023	-0.013	28.746	0.013	0.013	0.000	0.000	0.000	0.000
338	A	338	GLN	0	0.033	0.014	27.901	0.013	0.013	0.000	0.000	0.000	0.000
339	A	339	ILE	0	0.032	0.023	30.478	0.009	0.009	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.799	-0.872	33.012	-0.093	-0.093	0.000	0.000	0.000	0.000
341	A	341	ASN	0	-0.013	0.002	34.403	0.006	0.006	0.000	0.000	0.000	0.000
342	A	342	LEU	0	0.037	0.027	34.862	0.006	0.006	0.000	0.000	0.000	0.000
343	A	343	ARG	1	0.795	0.864	36.952	0.103	0.103	0.000	0.000	0.000	0.000
344	A	344	THR	0	-0.087	-0.055	38.719	0.006	0.006	0.000	0.000	0.000	0.000
345	A	345	THR	0	-0.017	-0.012	39.459	0.003	0.003	0.000	0.000	0.000	0.000
346	A	346	SER	0	0.009	0.006	38.613	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	LEU	0	-0.015	0.000	40.599	0.002	0.002	0.000	0.000	0.000	0.000
348	A	348	GLN	0	-0.098	-0.052	42.801	0.002	0.002	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.850	-0.927	41.036	-0.075	-0.075	0.000	0.000	0.000	0.000
350	A	350	VAL	0	-0.005	0.028	42.871	0.002	0.002	0.000	0.000	0.000	0.000
351	A	351	GLN	0	-0.042	-0.031	45.698	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	ASP	-1	-0.920	-0.948	48.501	-0.054	-0.054	0.000	0.000	0.000	0.000
353	A	353	SER	0	-0.111	-0.085	47.021	0.002	0.002	0.000	0.000	0.000	0.000
354	A	354	ASP	-1	-0.909	-0.957	49.645	-0.048	-0.048	0.000	0.000	0.000	0.000
355	A	355	ASP	-1	-0.908	-0.946	46.124	-0.060	-0.060	0.000	0.000	0.000	0.000
356	A	356	ALA	0	0.000	-0.015	43.499	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	357	ASP	-1	-0.887	-0.932	42.311	-0.065	-0.065	0.000	0.000	0.000	0.000
358	A	358	GLU	-1	-0.977	-0.994	39.016	-0.079	-0.079	0.000	0.000	0.000	0.000
359	A	359	ILE	0	0.021	-0.003	37.682	-0.006	-0.006	0.000	0.000	0.000	0.000
360	A	360	GLN	0	-0.067	-0.057	37.316	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	361	ILE	0	0.052	0.032	36.325	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.854	-0.922	33.824	-0.113	-0.113	0.000	0.000	0.000	0.000
363	A	363	LEU	0	-0.047	-0.027	32.728	-0.011	-0.011	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.877	-0.922	32.854	-0.092	-0.092	0.000	0.000	0.000	0.000
365	A	365	ASP	-1	-0.812	-0.903	30.954	-0.131	-0.131	0.000	0.000	0.000	0.000
366	A	366	ALA	0	-0.042	-0.016	28.605	-0.013	-0.013	0.000	0.000	0.000	0.000
367	A	367	SER	0	-0.057	-0.047	27.905	-0.014	-0.014	0.000	0.000	0.000	0.000
368	A	368	ASP	-1	-0.879	-0.934	28.172	-0.131	-0.131	0.000	0.000	0.000	0.000
369	A	369	ALA	0	-0.047	-0.025	24.803	-0.014	-0.014	0.000	0.000	0.000	0.000
370	A	370	TRP	0	-0.040	-0.041	22.292	-0.035	-0.035	0.000	0.000	0.000	0.000
371	A	371	LEU	0	-0.016	-0.005	23.728	-0.016	-0.016	0.000	0.000	0.000	0.000
372	A	372	VAL	0	-0.025	0.001	20.265	-0.010	-0.010	0.000	0.000	0.000	0.000
373	A	373	VAL	0	0.012	-0.002	18.788	-0.023	-0.023	0.000	0.000	0.000	0.000
374	A	374	ALA	0	0.002	0.008	19.211	-0.025	-0.025	0.000	0.000	0.000	0.000
375	A	375	GLN	0	-0.027	-0.019	21.075	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	376	GLU	-1	-0.742	-0.825	15.368	-0.403	-0.403	0.000	0.000	0.000	0.000
377	A	377	ALA	0	-0.043	-0.013	16.342	-0.038	-0.038	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.920	0.957	17.464	0.168	0.168	0.000	0.000	0.000	0.000
379	A	379	ASP	-1	-0.884	-0.947	17.219	-0.212	-0.212	0.000	0.000	0.000	0.000
380	A	380	PHE	0	-0.052	-0.020	10.224	0.001	0.001	0.000	0.000	0.000	0.000
381	A	381	THR	0	0.002	-0.026	15.013	0.005	0.005	0.000	0.000	0.000	0.000
382	A	382	LEU	0	-0.046	-0.016	17.354	0.032	0.032	0.000	0.000	0.000	0.000
383	A	383	ASN	0	-0.043	-0.029	15.343	0.063	0.063	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.027	0.040	13.642	0.013	0.013	0.000	0.000	0.000	0.000
385	A	385	TYR	0	-0.018	0.002	13.262	0.039	0.039	0.000	0.000	0.000	0.000
386	A	386	SER	0	0.012	0.015	15.040	-0.022	-0.022	0.000	0.000	0.000	0.000

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