FMO DATABASE

FMODB ID: N97NQ

Calculation Name: 4NZS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NZS

Chain ID: A

ChEMBL ID:

UniProt ID: Q0KBP1

Base Structure: X-ray

Registration Date: 2023-06-26

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	393
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6122657.696072
FMO2-HF: Nuclear repulsion	5978816.605287
FMO2-HF: Total energy	-143841.090784
FMO2-MP2: Total energy	-144258.634446

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:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
0.092	2.145	-0.013	-1.164	-0.876	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.008

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	GLU	-1	-0.769	-0.844	3.920	-3.787	-1.802	-0.012	-1.138	-0.835	0.003
4	A	5	VAL	0	-0.013	-0.002	7.082	0.370	0.370	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.035	-0.034	10.339	-0.065	-0.065	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.008	-0.007	13.963	0.062	0.062	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.000	0.017	17.438	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.013	-0.033	19.984	0.000	0.000	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.051	0.004	21.745	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.014	-0.003	24.008	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.753	0.833	27.224	0.046	0.046	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.046	0.047	29.938	0.000	0.000	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.007	0.014	32.948	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.029	-0.031	32.949	0.003	0.003	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.033	0.019	36.518	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.037	-0.039	39.225	0.000	0.000	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.010	-0.002	41.533	0.001	0.001	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.000	0.000	42.814	0.000	0.000	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.011	0.006	43.780	0.000	0.000	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.079	-0.087	42.925	0.002	0.002	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.014	-0.011	37.151	0.001	0.001	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.864	0.960	40.864	0.006	0.006	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.937	-0.976	42.956	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.035	-0.020	37.735	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.023	-0.004	37.777	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	27	PRO	0	0.038	0.016	33.036	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.012	0.003	32.355	0.000	0.000	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.807	-0.891	32.682	0.017	0.017	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.010	0.009	33.485	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.033	-0.004	29.852	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.015	0.009	29.244	0.000	0.000	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.060	-0.014	30.224	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.007	0.003	27.890	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.007	0.015	25.120	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.979	0.985	26.840	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.884	-0.943	28.996	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.003	0.010	24.572	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.032	0.032	23.546	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.011	0.011	25.685	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.755	0.874	26.650	0.041	0.041	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.017	-0.008	22.263	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.081	-0.030	23.721	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.016	-0.006	20.641	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.006	-0.016	24.037	0.000	0.000	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.037	0.009	23.353	0.004	0.004	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.913	-0.969	23.301	0.054	0.054	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.885	-0.914	20.012	0.051	0.051	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.056	-0.034	18.730	0.006	0.006	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.018	0.004	16.846	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	HIS	0	-0.011	-0.017	14.373	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.024	-0.006	17.547	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.017	0.021	17.436	0.008	0.008	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.009	0.000	20.595	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.001	0.003	23.878	0.007	0.007	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.062	-0.053	25.290	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.073	-0.036	28.632	0.004	0.004	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.029	-0.004	31.110	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.018	-0.009	31.585	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	THR	0	0.001	-0.005	35.368	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.881	-0.945	36.903	0.022	0.022	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.038	0.001	36.346	0.002	0.002	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.783	0.867	34.225	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.740	-0.877	32.199	0.024	0.024	0.000	0.000	0.000	0.000
64	A	65	MET	0	-0.077	-0.041	30.852	0.003	0.003	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.044	-0.022	29.360	0.007	0.007	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.015	0.026	28.071	0.004	0.004	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.032	0.007	25.203	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.858	0.938	24.497	-0.088	-0.088	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.018	-0.016	26.804	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.001	0.010	27.275	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.032	0.008	24.501	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.018	-0.014	26.298	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.036	-0.023	28.688	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.028	-0.004	29.290	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	76	GLY	0	-0.031	-0.023	28.574	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.001	0.013	22.680	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	THR	0	0.010	0.026	23.318	0.005	0.005	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.056	0.022	24.460	0.008	0.008	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.031	-0.026	23.043	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.033	0.028	20.503	0.020	0.020	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.053	-0.020	18.073	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.014	0.016	20.017	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.029	-0.001	18.923	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	THR	0	0.018	0.009	22.277	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.006	-0.009	20.316	0.007	0.007	0.000	0.000	0.000	0.000
86	A	87	ASN	0	0.042	0.013	23.788	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.842	0.897	19.376	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.075	0.023	25.489	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	90	CYS	0	-0.010	0.015	28.063	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.042	0.010	24.541	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.016	-0.020	23.115	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.044	0.027	22.845	0.004	0.004	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.077	0.039	18.498	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	GLN	0	0.038	0.045	17.068	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.023	0.001	18.239	0.012	0.012	0.000	0.000	0.000	0.000
96	A	97	ILE	0	0.054	0.026	16.687	0.010	0.010	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.020	-0.019	13.594	0.004	0.004	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.017	-0.017	13.596	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.003	0.010	14.088	0.048	0.048	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.027	-0.002	11.444	0.043	0.043	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.080	-0.050	9.772	0.083	0.083	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.002	0.008	8.852	0.118	0.118	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.023	0.004	8.574	0.201	0.201	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.039	-0.020	5.065	0.396	0.396	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.047	-0.034	4.245	1.730	1.798	-0.001	-0.026	-0.041	0.000
106	A	107	GLY	0	-0.047	-0.025	5.815	0.168	0.168	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.905	-0.945	7.105	0.349	0.349	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.058	-0.044	10.138	-0.156	-0.156	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.781	-0.895	10.055	0.516	0.516	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.004	0.006	11.853	-0.109	-0.109	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.012	0.012	14.152	0.032	0.032	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.005	0.007	15.987	-0.039	-0.039	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.025	0.009	19.112	0.019	0.019	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.009	-0.012	20.003	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.014	-0.015	23.570	0.005	0.005	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.017	-0.012	26.427	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.792	-0.900	30.178	0.010	0.010	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.031	-0.015	32.950	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	120	MET	0	0.033	0.023	36.310	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.017	-0.036	38.536	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.850	0.934	39.353	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.011	0.018	39.215	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.015	0.007	39.660	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.041	-0.062	42.626	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.042	-0.010	40.229	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.051	0.012	44.484	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	PRO	0	-0.041	-0.012	45.425	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.029	0.006	46.672	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.014	-0.004	48.323	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.898	0.960	42.886	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	132	TRP	0	0.025	-0.015	45.747	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.024	0.034	51.027	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.045	0.034	53.292	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.898	0.939	55.450	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	136	MET	0	0.002	-0.022	58.520	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.007	0.028	59.058	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.931	-0.956	57.833	0.009	0.009	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.002	-0.018	53.122	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	GLY	0	-0.013	-0.001	50.799	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.010	-0.007	48.706	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.040	-0.017	43.629	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.760	-0.850	43.314	0.005	0.005	0.000	0.000	0.000	0.000
143	A	144	MET	0	0.026	0.009	37.026	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	MET	0	0.045	0.041	38.834	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.028	-0.032	39.085	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.008	0.009	39.751	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.004	-0.009	34.972	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.064	-0.013	35.476	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	HIS	0	-0.060	-0.053	37.678	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.814	-0.917	35.666	0.007	0.007	0.000	0.000	0.000	0.000
151	A	152	PRO	0	0.006	0.001	33.973	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	PHE	0	-0.058	-0.020	32.490	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	HIS	0	-0.060	-0.049	37.956	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.949	0.982	40.508	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.025	-0.007	39.572	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	HIS	0	0.122	0.077	39.945	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	MET	0	0.011	0.009	35.045	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.069	0.037	37.980	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.044	-0.020	40.701	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.078	-0.055	36.676	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.000	0.009	38.159	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.674	-0.810	39.146	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	164	ASN	0	-0.094	-0.053	39.221	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.021	0.027	35.125	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.012	-0.002	38.096	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.966	0.991	40.678	0.010	0.010	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.961	-0.962	35.866	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	169	TYR	0	-0.079	-0.058	34.020	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.939	-0.967	39.354	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.074	-0.017	38.109	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.049	0.009	41.880	0.001	0.001	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.864	0.907	44.529	0.016	0.016	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.012	0.004	45.589	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	GLN	0	0.065	0.033	39.968	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	176	GLN	0	-0.036	-0.030	41.200	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.765	-0.877	42.467	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.919	-0.949	44.520	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.007	-0.005	38.832	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.007	0.004	39.903	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.006	-0.011	41.761	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.825	-0.906	39.215	-0.046	-0.046	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.010	-0.020	36.916	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	HIS	0	0.034	0.011	39.002	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.967	1.013	41.699	0.034	0.034	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.733	0.876	34.782	0.054	0.054	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.082	0.037	37.818	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.066	-0.046	38.715	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	ALA	0	-0.035	-0.024	40.734	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.034	0.020	36.261	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	ILE	0	-0.022	-0.022	38.338	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.897	0.953	39.796	0.030	0.030	0.000	0.000	0.000	0.000
192	A	193	ALA	0	-0.049	-0.016	39.133	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.046	-0.025	39.190	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.027	-0.030	34.347	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	196	PHE	0	0.006	0.005	32.486	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.955	0.966	33.848	0.038	0.038	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.851	-0.925	31.458	-0.055	-0.055	0.000	0.000	0.000	0.000
198	A	199	GLN	0	0.026	0.034	29.056	0.004	0.004	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.059	-0.030	30.626	0.003	0.003	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.011	0.008	32.120	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	PRO	0	-0.003	-0.012	34.235	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	VAL	0	-0.024	-0.021	36.669	0.002	0.002	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.024	-0.007	39.105	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	SER	0	0.038	0.018	41.634	0.002	0.002	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.905	0.957	43.992	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.045	0.023	46.914	0.001	0.001	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.968	0.981	49.915	0.005	0.005	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.888	0.940	51.683	0.008	0.008	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.003	0.011	52.056	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.847	-0.937	46.464	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.049	-0.030	46.485	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.004	-0.013	42.619	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	PHE	0	-0.020	0.006	38.588	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	ASP	-1	-0.868	-0.948	38.575	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	216	THR	0	0.044	0.026	38.468	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.773	-0.853	35.937	-0.033	-0.033	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.748	-0.841	39.031	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	219	HIS	0	-0.037	0.007	39.805	0.002	0.002	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.001	0.013	40.254	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.799	0.869	42.054	0.022	0.022	0.000	0.000	0.000	0.000
221	A	222	HIS	0	0.049	0.004	43.613	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.958	-0.962	47.021	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.041	-0.013	46.204	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.003	-0.007	48.174	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	226	ILE	0	0.067	0.017	48.946	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.898	-0.961	50.541	-0.019	-0.019	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.901	-0.913	50.539	-0.018	-0.018	0.000	0.000	0.000	0.000
228	A	229	MET	0	-0.016	-0.016	44.977	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	THR	0	0.038	0.018	48.970	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.897	0.971	51.437	0.013	0.013	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.055	-0.009	48.723	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	ARG	1	0.964	0.972	51.566	0.008	0.008	0.000	0.000	0.000	0.000
233	A	234	PRO	0	0.012	0.009	48.386	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.026	-0.012	45.735	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	PHE	0	-0.026	0.001	42.492	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	VAL	0	0.006	0.004	46.588	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.923	0.971	49.136	0.003	0.003	0.000	0.000	0.000	0.000
238	A	239	GLU	-1	-0.900	-0.958	52.354	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.050	-0.032	48.882	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	GLY	0	-0.012	0.001	48.377	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.089	-0.082	44.799	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.020	0.000	41.762	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	244	THR	0	-0.061	-0.044	44.577	0.002	0.002	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.004	-0.011	44.118	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.018	0.004	43.897	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	ASN	0	0.016	0.010	42.331	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.027	-0.009	39.846	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	SER	0	-0.004	-0.010	35.684	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	GLY	0	-0.043	-0.002	38.085	0.002	0.002	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.020	-0.023	37.882	0.001	0.001	0.000	0.000	0.000	0.000
251	A	252	ASN	0	0.013	-0.037	36.369	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.751	-0.807	36.358	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	254	ALA	0	-0.014	-0.032	32.346	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	255	ALA	0	0.035	0.008	29.831	0.005	0.005	0.000	0.000	0.000	0.000
255	A	256	ALA	0	-0.022	-0.015	26.408	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	257	ALA	0	-0.021	0.002	23.927	0.008	0.008	0.000	0.000	0.000	0.000
257	A	258	VAL	0	0.017	0.017	18.947	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	259	VAL	0	-0.017	-0.002	19.198	0.020	0.020	0.000	0.000	0.000	0.000
259	A	260	MET	0	-0.059	-0.038	14.673	-0.021	-0.021	0.000	0.000	0.000	0.000
260	A	261	MET	0	0.014	-0.001	14.092	0.034	0.034	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.777	-0.869	7.119	-0.655	-0.655	0.000	0.000	0.000	0.000
262	A	263	ARG	1	0.859	0.922	10.471	0.744	0.744	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.024	0.020	10.427	0.057	0.057	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.778	-0.867	12.276	0.026	0.026	0.000	0.000	0.000	0.000
265	A	266	ALA	0	0.012	0.008	14.304	0.025	0.025	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.977	-0.975	15.328	-0.234	-0.234	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.900	0.929	15.878	0.046	0.046	0.000	0.000	0.000	0.000
268	A	269	ARG	1	0.754	0.849	17.642	0.034	0.034	0.000	0.000	0.000	0.000
269	A	270	GLY	0	-0.001	0.011	19.232	0.008	0.008	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.103	-0.049	20.167	0.006	0.006	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.925	0.951	20.038	0.103	0.103	0.000	0.000	0.000	0.000
272	A	273	PRO	0	-0.013	-0.002	16.810	0.015	0.015	0.000	0.000	0.000	0.000
273	A	274	LEU	0	0.004	-0.001	19.589	0.006	0.006	0.000	0.000	0.000	0.000
274	A	275	ALA	0	-0.045	-0.029	17.366	0.000	0.000	0.000	0.000	0.000	0.000
275	A	276	ARG	1	0.839	0.893	8.877	0.905	0.905	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.028	-0.024	10.943	0.066	0.066	0.000	0.000	0.000	0.000
277	A	278	VAL	0	-0.040	-0.002	10.969	-0.115	-0.115	0.000	0.000	0.000	0.000
278	A	279	SER	0	0.004	0.002	10.461	-0.099	-0.099	0.000	0.000	0.000	0.000
279	A	280	TYR	0	0.066	0.006	9.959	0.084	0.084	0.000	0.000	0.000	0.000
280	A	281	GLY	0	-0.019	0.003	14.042	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	282	HIS	0	-0.025	-0.011	15.771	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	283	ALA	0	0.018	0.000	19.505	0.000	0.000	0.000	0.000	0.000	0.000
283	A	284	GLY	0	0.019	0.012	22.759	0.002	0.002	0.000	0.000	0.000	0.000
284	A	285	VAL	0	-0.049	0.002	25.998	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.797	-0.933	28.951	0.000	0.000	0.000	0.000	0.000	0.000
286	A	287	PRO	0	-0.014	-0.012	32.398	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.898	0.958	33.942	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	289	ALA	0	0.095	0.053	34.837	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	290	MET	0	-0.038	0.007	31.220	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	291	GLY	0	0.023	0.002	30.587	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	292	ILE	0	0.081	0.013	30.642	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	293	GLY	0	0.015	0.006	27.312	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	294	PRO	0	0.004	0.006	25.073	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	295	VAL	0	0.043	0.043	24.807	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	296	PRO	0	-0.058	-0.047	24.641	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	297	ALA	0	0.014	0.014	21.280	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	298	THR	0	0.023	-0.011	20.219	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	299	LYS	1	0.906	0.963	20.935	0.038	0.038	0.000	0.000	0.000	0.000
299	A	300	ILE	0	-0.022	-0.013	17.075	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	301	ALA	0	-0.022	-0.007	16.190	-0.013	-0.013	0.000	0.000	0.000	0.000
301	A	302	LEU	0	-0.008	0.003	15.874	-0.033	-0.033	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-0.825	-0.928	14.805	-0.155	-0.155	0.000	0.000	0.000	0.000
303	A	304	ARG	1	0.873	0.945	11.348	0.127	0.127	0.000	0.000	0.000	0.000
304	A	305	ALA	0	-0.061	-0.023	11.475	-0.085	-0.085	0.000	0.000	0.000	0.000
305	A	306	GLY	0	-0.067	-0.020	13.519	-0.039	-0.039	0.000	0.000	0.000	0.000
306	A	307	LEU	0	-0.069	-0.018	15.426	0.015	0.015	0.000	0.000	0.000	0.000
307	A	308	GLN	0	-0.048	-0.038	18.179	0.030	0.030	0.000	0.000	0.000	0.000
308	A	309	VAL	0	0.066	0.018	21.679	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	310	SER	0	-0.108	-0.066	24.566	0.004	0.004	0.000	0.000	0.000	0.000
310	A	311	ASP	-1	-0.755	-0.849	20.937	-0.183	-0.183	0.000	0.000	0.000	0.000
311	A	312	LEU	0	-0.076	-0.047	21.307	-0.010	-0.010	0.000	0.000	0.000	0.000
312	A	313	ASP	-1	-0.843	-0.910	24.029	-0.145	-0.145	0.000	0.000	0.000	0.000
313	A	314	VAL	0	-0.006	-0.004	24.252	0.013	0.013	0.000	0.000	0.000	0.000
314	A	315	ILE	0	0.006	0.002	24.438	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.832	-0.893	25.309	-0.058	-0.058	0.000	0.000	0.000	0.000
316	A	317	ALA	0	0.017	0.008	25.495	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	318	ASN	0	-0.005	0.000	27.554	0.003	0.003	0.000	0.000	0.000	0.000
318	A	319	GLU	-1	-0.798	-0.862	29.880	-0.041	-0.041	0.000	0.000	0.000	0.000
319	A	320	ALA	0	-0.034	0.001	32.594	0.003	0.003	0.000	0.000	0.000	0.000
320	A	321	PHE	0	0.029	-0.015	34.251	0.003	0.003	0.000	0.000	0.000	0.000
321	A	322	ALA	0	0.071	0.071	36.240	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	323	ALA	0	0.008	0.002	37.507	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	324	GLN	0	0.012	-0.001	31.458	0.001	0.001	0.000	0.000	0.000	0.000
324	A	325	ALA	0	0.027	0.026	32.945	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	326	CYS	0	0.007	0.006	33.620	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	327	ALA	0	-0.015	-0.007	34.843	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	328	VAL	0	-0.004	-0.023	28.724	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	329	THR	0	-0.009	-0.012	30.456	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	330	LYS	1	0.903	0.947	31.955	0.029	0.029	0.000	0.000	0.000	0.000
330	A	331	ALA	0	-0.030	-0.003	31.404	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	332	LEU	0	-0.037	-0.022	25.923	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	333	GLY	0	-0.028	0.005	29.153	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	334	LEU	0	-0.058	-0.025	26.892	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	335	ASP	-1	-0.841	-0.941	30.619	-0.069	-0.069	0.000	0.000	0.000	0.000
335	A	336	PRO	0	0.037	0.011	32.574	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	337	ALA	0	-0.035	-0.011	34.321	0.001	0.001	0.000	0.000	0.000	0.000
337	A	338	LYS	1	0.868	0.936	28.116	0.106	0.106	0.000	0.000	0.000	0.000
338	A	339	VAL	0	-0.025	-0.009	29.261	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	340	ASN	0	-0.032	-0.037	29.980	0.001	0.001	0.000	0.000	0.000	0.000
340	A	341	PRO	0	0.026	0.006	30.642	0.006	0.006	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.025	-0.030	31.864	0.004	0.004	0.000	0.000	0.000	0.000
342	A	343	GLY	0	0.034	0.046	34.701	0.004	0.004	0.000	0.000	0.000	0.000
343	A	344	SER	0	-0.027	-0.031	31.293	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	345	GLY	0	0.018	0.034	33.419	0.003	0.003	0.000	0.000	0.000	0.000
345	A	346	ILE	0	-0.034	-0.021	34.779	0.003	0.003	0.000	0.000	0.000	0.000
346	A	347	SER	0	-0.033	-0.024	37.415	0.001	0.001	0.000	0.000	0.000	0.000
347	A	348	LEU	0	-0.002	-0.022	33.677	0.002	0.002	0.000	0.000	0.000	0.000
348	A	349	GLY	0	0.040	0.006	36.149	0.003	0.003	0.000	0.000	0.000	0.000
349	A	350	HIS	0	-0.019	0.000	30.438	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	351	PRO	0	0.026	0.034	31.733	0.004	0.004	0.000	0.000	0.000	0.000
351	A	352	ILE	0	0.007	-0.015	31.258	0.000	0.000	0.000	0.000	0.000	0.000
352	A	353	GLY	0	0.015	0.008	28.350	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	354	ALA	0	-0.016	-0.008	27.120	0.001	0.001	0.000	0.000	0.000	0.000
354	A	355	THR	0	-0.004	-0.019	27.144	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	356	GLY	0	0.028	-0.032	24.459	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	357	ALA	0	0.010	-0.002	23.147	-0.011	-0.011	0.000	0.000	0.000	0.000
357	A	358	LEU	0	-0.012	0.002	24.163	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	359	ILE	0	0.050	0.005	25.032	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	360	THR	0	-0.020	-0.004	20.231	-0.013	-0.013	0.000	0.000	0.000	0.000
360	A	361	VAL	0	-0.017	0.009	23.356	-0.011	-0.011	0.000	0.000	0.000	0.000
361	A	362	LYS	1	0.765	0.867	25.177	0.055	0.055	0.000	0.000	0.000	0.000
362	A	363	ALA	0	-0.020	0.010	23.629	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	364	LEU	0	0.015	-0.012	19.345	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	365	HIS	0	-0.018	-0.010	23.483	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	366	GLU	-1	-0.787	-0.847	26.961	-0.078	-0.078	0.000	0.000	0.000	0.000
366	A	367	LEU	0	-0.038	-0.001	21.107	0.001	0.001	0.000	0.000	0.000	0.000
367	A	368	ASN	0	-0.004	-0.017	24.551	-0.014	-0.014	0.000	0.000	0.000	0.000
368	A	369	ARG	1	0.787	0.881	27.036	0.082	0.082	0.000	0.000	0.000	0.000
369	A	370	VAL	0	-0.035	-0.031	27.931	0.003	0.003	0.000	0.000	0.000	0.000
370	A	371	GLN	0	-0.071	-0.025	26.304	-0.010	-0.010	0.000	0.000	0.000	0.000
371	A	372	GLY	0	0.045	0.036	25.543	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	373	ARG	1	0.901	0.914	20.171	0.178	0.178	0.000	0.000	0.000	0.000
373	A	374	TYR	0	0.047	0.034	17.543	-0.014	-0.014	0.000	0.000	0.000	0.000
374	A	375	ALA	0	-0.003	0.003	19.642	0.025	0.025	0.000	0.000	0.000	0.000
375	A	376	LEU	0	-0.001	0.005	19.782	-0.018	-0.018	0.000	0.000	0.000	0.000
376	A	377	VAL	0	0.049	0.025	20.415	0.016	0.016	0.000	0.000	0.000	0.000
377	A	378	THR	0	-0.041	-0.051	21.384	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	379	MET	0	-0.002	0.051	23.532	0.003	0.003	0.000	0.000	0.000	0.000
379	A	380	CYS	0	-0.049	-0.009	25.584	0.000	0.000	0.000	0.000	0.000	0.000
380	A	381	ILE	0	-0.069	-0.029	23.683	0.001	0.001	0.000	0.000	0.000	0.000
381	A	382	GLY	0	0.101	0.015	28.293	0.001	0.001	0.000	0.000	0.000	0.000
382	A	383	GLY	0	0.005	-0.006	30.230	0.003	0.003	0.000	0.000	0.000	0.000
383	A	384	GLY	0	-0.019	-0.002	30.269	0.002	0.002	0.000	0.000	0.000	0.000
384	A	385	GLN	0	0.024	0.009	24.323	0.003	0.003	0.000	0.000	0.000	0.000
385	A	386	GLY	0	0.010	0.022	24.539	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	387	ILE	0	-0.072	-0.021	18.763	0.004	0.004	0.000	0.000	0.000	0.000
387	A	388	ALA	0	0.037	0.030	19.343	0.002	0.002	0.000	0.000	0.000	0.000
388	A	389	ALA	0	0.022	0.018	15.994	-0.007	-0.007	0.000	0.000	0.000	0.000
389	A	390	ILE	0	0.011	0.003	15.414	0.025	0.025	0.000	0.000	0.000	0.000
390	A	391	PHE	0	0.010	0.001	15.247	-0.042	-0.042	0.000	0.000	0.000	0.000
391	A	392	GLU	-1	-0.799	-0.903	13.977	-0.469	-0.469	0.000	0.000	0.000	0.000
392	A	393	ARG	1	0.869	0.954	17.171	0.167	0.167	0.000	0.000	0.000	0.000
393	A	394	ILE	0	-0.060	-0.021	16.857	-0.037	-0.037	0.000	0.000	0.000	0.000

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