FMO DATABASE

FMODB ID: JLRQ9

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	393
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6126566.250486
FMO2-HF: Nuclear repulsion	5982722.812588
FMO2-HF: Total energy	-143843.437899
FMO2-MP2: Total energy	-144260.732362

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.
-2.057	-0.215	-0.015	-0.96	-0.866	0.002

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	-0.772	-0.838	3.879	-3.477	-1.795	-0.014	-0.887	-0.781	0.002
4	A	5	VAL	0	-0.011	-0.003	6.659	0.415	0.415	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.015	-0.014	9.828	0.019	0.019	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.020	-0.007	13.473	0.049	0.049	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.003	-0.002	16.988	0.001	0.001	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.014	-0.021	19.589	0.013	0.013	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.036	-0.004	21.496	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.023	0.007	23.859	0.004	0.004	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.779	0.833	26.935	0.074	0.074	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.027	0.017	29.513	0.002	0.002	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.006	0.021	32.967	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.025	-0.020	32.819	0.002	0.002	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.021	0.013	36.233	0.002	0.002	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.045	-0.049	38.819	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.016	0.002	41.349	0.001	0.001	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.010	-0.004	42.569	0.001	0.001	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.017	-0.004	43.794	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.066	-0.080	42.602	0.002	0.002	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.034	-0.015	36.803	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.817	0.930	40.230	0.024	0.024	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.844	-0.921	42.429	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.040	-0.021	37.299	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.003	0.008	36.930	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	27	PRO	0	0.034	0.007	32.344	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.027	0.009	31.751	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.792	-0.879	32.161	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.010	0.001	33.032	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.044	-0.002	29.084	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.004	0.003	28.763	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.063	-0.017	30.321	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.011	-0.005	27.345	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.007	0.012	24.830	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.979	0.995	26.428	0.035	0.035	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.855	-0.911	29.016	-0.068	-0.068	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.007	-0.001	23.791	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.023	0.007	23.712	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.006	0.004	25.571	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.736	0.843	26.301	0.079	0.079	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.034	-0.013	21.910	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.064	-0.028	23.475	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.020	0.000	20.713	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.007	-0.021	24.112	0.002	0.002	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.025	0.007	23.483	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.890	-0.947	23.531	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.842	-0.906	19.729	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.037	-0.005	18.340	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.010	-0.001	16.274	0.013	0.013	0.000	0.000	0.000	0.000
50	A	51	HIS	0	0.007	-0.011	14.050	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.008	0.007	17.300	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.011	0.007	16.914	0.014	0.014	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.004	-0.006	20.076	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.017	-0.013	23.271	0.008	0.008	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.084	-0.063	24.707	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.063	-0.030	28.180	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.038	-0.020	30.691	0.005	0.005	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.001	0.005	31.331	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.018	-0.018	34.892	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.856	-0.924	36.933	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.020	-0.006	36.364	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.808	0.869	34.372	0.014	0.014	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.745	-0.875	32.199	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	65	MET	0	-0.094	-0.051	31.017	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.037	-0.014	29.026	0.004	0.004	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.014	0.026	27.463	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.017	0.006	24.837	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.866	0.933	24.515	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.018	-0.017	26.628	0.001	0.001	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.006	0.002	27.164	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.033	0.013	24.563	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.006	0.003	26.317	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.055	-0.035	28.994	0.002	0.002	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.004	0.005	28.871	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	76	GLY	0	-0.056	-0.025	29.004	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.010	-0.005	22.758	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.019	-0.007	23.627	0.009	0.009	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.001	-0.008	24.805	0.003	0.003	0.000	0.000	0.000	0.000
79	A	80	ASN	0	0.005	-0.004	22.758	0.004	0.004	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.040	0.041	20.507	0.014	0.014	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.037	-0.019	17.583	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.004	-0.002	20.083	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.026	-0.003	19.182	0.007	0.007	0.000	0.000	0.000	0.000
84	A	85	THR	0	0.020	0.008	22.353	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.004	-0.002	20.183	0.006	0.006	0.000	0.000	0.000	0.000
86	A	87	ASN	0	0.045	0.026	23.634	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.849	0.900	19.148	0.059	0.059	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.080	0.032	25.258	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	90	CYS	0	-0.031	-0.004	27.646	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.059	0.029	24.268	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.062	-0.029	22.883	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.045	0.034	22.316	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.041	0.020	18.358	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	95	GLN	0	0.022	0.020	16.566	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.004	0.005	17.620	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	97	ILE	0	0.014	0.012	16.529	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.002	-0.002	13.211	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.013	-0.023	12.871	-0.033	-0.033	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.008	0.012	13.575	0.016	0.016	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.031	0.015	10.901	0.011	0.011	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.041	-0.034	9.023	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.024	-0.002	8.709	0.009	0.009	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.015	0.004	8.530	0.146	0.146	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.070	-0.036	4.469	0.286	0.340	-0.001	-0.012	-0.041	0.000
105	A	106	LEU	0	-0.039	-0.029	4.083	-0.417	-0.311	0.000	-0.061	-0.044	0.000
106	A	107	GLY	0	-0.028	-0.010	5.407	0.915	0.915	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.913	-0.953	6.964	0.160	0.160	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.054	-0.035	10.256	-0.076	-0.076	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.794	-0.895	10.154	0.188	0.188	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.004	0.001	11.812	-0.103	-0.103	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.002	0.012	14.488	0.043	0.043	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.002	0.000	16.284	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.049	0.027	18.527	0.011	0.011	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.018	-0.009	19.231	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.018	0.003	22.808	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.031	-0.015	25.801	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.763	-0.883	29.567	-0.032	-0.032	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.035	-0.042	32.414	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	MET	0	0.018	0.033	35.785	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.022	-0.047	38.074	0.003	0.003	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.820	0.922	38.832	0.022	0.022	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.008	0.015	39.009	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	PRO	0	-0.005	0.013	39.073	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.036	-0.055	42.166	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.018	-0.007	39.767	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.066	0.027	44.244	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	PRO	0	-0.013	-0.003	45.092	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.023	0.007	46.527	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.015	-0.010	48.126	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.910	0.965	42.673	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	132	TRP	0	-0.004	-0.017	45.603	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.020	0.031	51.062	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.027	0.007	53.172	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.921	0.951	55.543	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	136	MET	0	-0.005	-0.011	58.698	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	GLY	0	-0.004	0.014	59.421	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.915	-0.949	57.775	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.022	-0.016	53.048	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.002	0.002	51.085	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.035	-0.024	48.333	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.026	-0.020	43.216	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.763	-0.843	42.612	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	144	MET	0	0.026	0.008	36.238	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	MET	0	0.038	0.031	38.259	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.034	-0.028	38.712	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.001	0.007	39.364	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.037	-0.013	34.461	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.024	-0.006	34.887	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	150	HIS	0	-0.074	-0.053	37.372	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.769	-0.900	35.365	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	152	PRO	0	-0.029	-0.013	33.355	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	PHE	0	-0.050	-0.017	32.009	0.003	0.003	0.000	0.000	0.000	0.000
153	A	154	HIS	0	-0.039	-0.041	37.382	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.929	0.973	40.090	0.005	0.005	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.013	0.006	39.506	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	HIS	0	0.106	0.056	39.754	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	MET	0	0.012	0.018	34.880	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.073	0.040	37.767	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.048	-0.029	40.403	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.064	-0.045	36.355	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.001	0.012	37.837	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.712	-0.834	38.755	-0.024	-0.024	0.000	0.000	0.000	0.000
163	A	164	ASN	0	-0.105	-0.052	39.266	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.015	0.017	34.977	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.019	0.008	37.976	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.938	0.970	40.694	0.016	0.016	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.924	-0.947	35.650	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	169	TYR	0	-0.044	-0.042	33.797	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.929	-0.949	38.722	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.058	-0.017	37.471	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.051	0.018	41.377	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.829	0.876	44.251	0.025	0.025	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.023	0.022	45.743	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	GLN	0	0.075	0.028	39.743	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	176	GLN	0	-0.062	-0.049	41.077	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.739	-0.860	42.022	-0.032	-0.032	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.933	-0.960	44.045	-0.036	-0.036	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.004	0.002	38.320	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.008	0.002	39.460	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.005	-0.006	41.161	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.824	-0.901	38.608	-0.055	-0.055	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.044	-0.038	36.532	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	184	HIS	0	0.051	0.018	38.470	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.925	0.985	41.282	0.043	0.043	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.744	0.863	34.293	0.066	0.066	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.037	0.034	37.277	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.047	-0.038	38.247	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	ALA	0	-0.016	-0.009	40.016	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.012	0.006	35.591	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	ILE	0	-0.022	-0.009	37.673	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.890	0.942	39.326	0.042	0.042	0.000	0.000	0.000	0.000
192	A	193	ALA	0	-0.034	-0.007	38.621	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.024	-0.010	38.531	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.005	-0.015	33.520	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	196	PHE	0	-0.003	-0.007	32.356	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.964	0.967	33.573	0.053	0.053	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.845	-0.907	30.825	-0.086	-0.086	0.000	0.000	0.000	0.000
198	A	199	GLN	0	0.015	0.029	28.712	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.052	-0.021	30.197	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.018	0.013	31.830	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	PRO	0	-0.016	-0.024	33.690	0.003	0.003	0.000	0.000	0.000	0.000
202	A	203	VAL	0	-0.008	0.005	36.142	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.021	-0.010	38.233	0.002	0.002	0.000	0.000	0.000	0.000
204	A	205	SER	0	0.019	0.012	40.945	0.001	0.001	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.847	0.905	43.604	0.022	0.022	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.064	0.026	46.750	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.974	0.985	49.879	0.018	0.018	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.843	0.915	50.802	0.023	0.023	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.031	0.026	51.712	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.829	-0.902	46.250	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.031	-0.013	45.739	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	THR	0	0.005	-0.005	42.316	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	PHE	0	-0.013	-0.007	38.447	0.001	0.001	0.000	0.000	0.000	0.000
214	A	215	ASP	-1	-0.881	-0.952	38.188	-0.048	-0.048	0.000	0.000	0.000	0.000
215	A	216	THR	0	0.020	0.012	38.172	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.743	-0.838	35.787	-0.060	-0.060	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.767	-0.842	38.752	-0.033	-0.033	0.000	0.000	0.000	0.000
218	A	219	HIS	0	-0.027	0.007	39.414	0.003	0.003	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.011	0.012	40.318	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.776	0.854	42.075	0.034	0.034	0.000	0.000	0.000	0.000
221	A	222	HIS	0	0.034	-0.009	43.351	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.922	-0.962	46.464	-0.033	-0.033	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.055	-0.009	45.661	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.006	-0.008	47.666	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	ILE	0	0.039	0.008	48.887	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.890	-0.952	50.167	-0.026	-0.026	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.845	-0.896	49.458	-0.030	-0.030	0.000	0.000	0.000	0.000
228	A	229	MET	0	0.012	0.011	44.419	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	THR	0	0.017	0.002	49.081	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.892	0.965	50.911	0.021	0.021	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.054	-0.008	48.291	0.002	0.002	0.000	0.000	0.000	0.000
232	A	233	ARG	1	0.982	0.980	50.998	0.018	0.018	0.000	0.000	0.000	0.000
233	A	234	PRO	0	0.032	0.015	48.296	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.067	-0.035	45.543	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	PHE	0	0.010	0.017	42.219	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	VAL	0	-0.010	0.006	46.130	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.909	0.959	48.752	0.010	0.010	0.000	0.000	0.000	0.000
238	A	239	GLU	-1	-0.873	-0.956	51.585	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.068	-0.036	48.759	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.000	0.018	47.814	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.105	-0.088	44.653	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.038	0.020	41.355	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	244	THR	0	-0.032	-0.036	44.125	0.002	0.002	0.000	0.000	0.000	0.000
244	A	245	ALA	0	-0.018	-0.026	43.941	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.013	0.020	44.670	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	ASN	0	0.015	-0.003	41.815	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.011	-0.004	39.553	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	249	SER	0	-0.019	-0.036	35.245	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	250	GLY	0	-0.034	-0.005	37.655	0.003	0.003	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.019	-0.020	37.674	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	ASN	0	-0.004	-0.040	35.995	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.750	-0.810	35.757	-0.030	-0.030	0.000	0.000	0.000	0.000
253	A	254	ALA	0	0.006	-0.009	32.071	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	255	ALA	0	0.008	0.003	29.259	0.003	0.003	0.000	0.000	0.000	0.000
255	A	256	ALA	0	-0.017	-0.006	26.223	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	257	ALA	0	-0.005	-0.003	23.357	0.004	0.004	0.000	0.000	0.000	0.000
257	A	258	VAL	0	0.016	0.008	18.744	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	259	VAL	0	0.016	0.024	18.996	0.007	0.007	0.000	0.000	0.000	0.000
259	A	260	MET	0	-0.056	-0.029	14.091	-0.019	-0.019	0.000	0.000	0.000	0.000
260	A	261	MET	0	0.027	0.014	13.993	0.052	0.052	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.757	-0.873	6.898	-1.202	-1.202	0.000	0.000	0.000	0.000
262	A	263	ARG	1	0.821	0.899	10.196	0.809	0.809	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.025	0.013	10.067	0.092	0.092	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.778	-0.873	12.018	-0.030	-0.030	0.000	0.000	0.000	0.000
265	A	266	ALA	0	0.002	-0.005	14.473	0.031	0.031	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-1.004	-0.999	15.044	-0.249	-0.249	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.912	0.950	15.638	0.112	0.112	0.000	0.000	0.000	0.000
268	A	269	ARG	1	0.734	0.849	17.578	0.116	0.116	0.000	0.000	0.000	0.000
269	A	270	GLY	0	-0.011	-0.002	19.881	0.015	0.015	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.063	-0.024	19.963	0.006	0.006	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.941	0.960	19.477	0.124	0.124	0.000	0.000	0.000	0.000
272	A	273	PRO	0	0.007	0.016	16.164	0.020	0.020	0.000	0.000	0.000	0.000
273	A	274	LEU	0	-0.008	-0.013	19.050	0.007	0.007	0.000	0.000	0.000	0.000
274	A	275	ALA	0	-0.031	-0.029	17.061	0.008	0.008	0.000	0.000	0.000	0.000
275	A	276	ARG	1	0.837	0.882	8.535	0.900	0.900	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.039	-0.019	10.954	0.085	0.085	0.000	0.000	0.000	0.000
277	A	278	VAL	0	-0.037	-0.002	10.247	-0.146	-0.146	0.000	0.000	0.000	0.000
278	A	279	SER	0	-0.016	-0.031	10.193	-0.064	-0.064	0.000	0.000	0.000	0.000
279	A	280	TYR	0	0.070	0.018	9.547	0.090	0.090	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.000	0.018	14.078	0.008	0.008	0.000	0.000	0.000	0.000
281	A	282	HIS	0	-0.019	-0.016	15.623	0.000	0.000	0.000	0.000	0.000	0.000
282	A	283	ALA	0	0.006	0.001	19.487	0.008	0.008	0.000	0.000	0.000	0.000
283	A	284	GLY	0	0.003	0.011	22.813	0.000	0.000	0.000	0.000	0.000	0.000
284	A	285	VAL	0	-0.047	-0.028	25.928	0.000	0.000	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.783	-0.908	29.296	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	287	PRO	0	-0.021	-0.016	32.462	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.868	0.941	33.829	0.008	0.008	0.000	0.000	0.000	0.000
288	A	289	ALA	0	0.091	0.054	34.742	0.000	0.000	0.000	0.000	0.000	0.000
289	A	290	MET	0	-0.029	-0.007	31.116	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	291	GLY	0	0.040	0.010	30.565	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	292	ILE	0	0.053	0.018	30.454	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	293	GLY	0	0.005	0.007	27.384	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	294	PRO	0	0.025	-0.007	24.739	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	295	VAL	0	0.034	0.042	24.479	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	296	PRO	0	-0.030	-0.028	24.104	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	297	ALA	0	0.004	0.012	20.932	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	298	THR	0	0.041	-0.004	19.732	-0.018	-0.018	0.000	0.000	0.000	0.000
298	A	299	LYS	1	0.913	0.966	20.189	0.042	0.042	0.000	0.000	0.000	0.000
299	A	300	ILE	0	0.002	0.010	16.633	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	301	ALA	0	-0.007	-0.002	15.672	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	302	LEU	0	-0.019	0.005	15.488	-0.030	-0.030	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-0.899	-0.956	15.026	-0.072	-0.072	0.000	0.000	0.000	0.000
303	A	304	ARG	1	0.854	0.927	11.707	0.143	0.143	0.000	0.000	0.000	0.000
304	A	305	ALA	0	-0.037	-0.011	11.450	-0.065	-0.065	0.000	0.000	0.000	0.000
305	A	306	GLY	0	-0.036	-0.008	13.447	-0.021	-0.021	0.000	0.000	0.000	0.000
306	A	307	LEU	0	-0.055	-0.013	15.378	0.005	0.005	0.000	0.000	0.000	0.000
307	A	308	GLN	0	-0.029	-0.033	18.247	0.026	0.026	0.000	0.000	0.000	0.000
308	A	309	VAL	0	0.037	0.012	21.752	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	310	SER	0	-0.102	-0.060	24.741	0.005	0.005	0.000	0.000	0.000	0.000
310	A	311	ASP	-1	-0.783	-0.877	21.167	-0.147	-0.147	0.000	0.000	0.000	0.000
311	A	312	LEU	0	-0.050	-0.020	20.733	-0.012	-0.012	0.000	0.000	0.000	0.000
312	A	313	ASP	-1	-0.818	-0.896	23.521	-0.147	-0.147	0.000	0.000	0.000	0.000
313	A	314	VAL	0	-0.035	-0.019	24.106	0.011	0.011	0.000	0.000	0.000	0.000
314	A	315	ILE	0	0.004	-0.007	24.099	-0.013	-0.013	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.814	-0.885	24.930	-0.086	-0.086	0.000	0.000	0.000	0.000
316	A	317	ALA	0	0.014	0.002	25.410	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	318	ASN	0	0.025	0.014	27.491	0.007	0.007	0.000	0.000	0.000	0.000
318	A	319	GLU	-1	-0.734	-0.836	29.730	-0.059	-0.059	0.000	0.000	0.000	0.000
319	A	320	ALA	0	-0.027	0.011	32.225	0.003	0.003	0.000	0.000	0.000	0.000
320	A	321	PHE	0	0.024	-0.014	34.033	0.004	0.004	0.000	0.000	0.000	0.000
321	A	322	ALA	0	0.041	0.048	36.181	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	323	ALA	0	0.000	0.000	37.515	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	324	GLN	0	0.004	-0.012	31.229	0.001	0.001	0.000	0.000	0.000	0.000
324	A	325	ALA	0	0.029	0.032	32.615	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	326	CYS	0	0.007	0.017	33.134	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	327	ALA	0	0.022	0.022	34.553	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	328	VAL	0	-0.016	-0.019	28.281	0.000	0.000	0.000	0.000	0.000	0.000
328	A	329	THR	0	-0.015	-0.020	30.315	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	330	LYS	1	0.831	0.911	31.982	0.034	0.034	0.000	0.000	0.000	0.000
330	A	331	ALA	0	-0.027	-0.019	31.183	0.001	0.001	0.000	0.000	0.000	0.000
331	A	332	LEU	0	-0.068	-0.029	25.564	0.000	0.000	0.000	0.000	0.000	0.000
332	A	333	GLY	0	-0.009	0.012	28.585	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	334	LEU	0	-0.050	-0.025	26.431	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	335	ASP	-1	-0.801	-0.912	30.216	-0.074	-0.074	0.000	0.000	0.000	0.000
335	A	336	PRO	0	0.019	-0.009	31.769	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	337	ALA	0	-0.022	0.003	34.249	0.001	0.001	0.000	0.000	0.000	0.000
337	A	338	LYS	1	0.865	0.931	27.724	0.107	0.107	0.000	0.000	0.000	0.000
338	A	339	VAL	0	-0.030	-0.007	28.862	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	340	ASN	0	-0.045	-0.041	29.522	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	341	PRO	0	0.033	0.028	29.924	0.007	0.007	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.033	-0.039	31.638	0.007	0.007	0.000	0.000	0.000	0.000
342	A	343	GLY	0	0.064	0.044	34.215	0.003	0.003	0.000	0.000	0.000	0.000
343	A	344	SER	0	-0.023	-0.018	30.395	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	345	GLY	0	0.012	0.024	32.818	0.004	0.004	0.000	0.000	0.000	0.000
345	A	346	ILE	0	-0.035	-0.009	34.465	0.004	0.004	0.000	0.000	0.000	0.000
346	A	347	SER	0	-0.048	-0.038	37.253	0.002	0.002	0.000	0.000	0.000	0.000
347	A	348	LEU	0	0.004	-0.009	33.153	0.001	0.001	0.000	0.000	0.000	0.000
348	A	349	GLY	0	0.026	0.011	36.126	0.002	0.002	0.000	0.000	0.000	0.000
349	A	350	HIS	0	-0.028	-0.009	30.018	-0.007	-0.007	0.000	0.000	0.000	0.000
350	A	351	PRO	0	0.030	0.028	31.383	0.004	0.004	0.000	0.000	0.000	0.000
351	A	352	ILE	0	0.000	-0.029	30.891	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	353	GLY	0	0.006	0.014	27.855	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	354	ALA	0	0.013	0.003	26.522	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	355	THR	0	0.005	-0.028	26.857	-0.009	-0.009	0.000	0.000	0.000	0.000
355	A	356	GLY	0	0.032	0.000	24.126	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	357	ALA	0	0.020	0.022	22.686	-0.015	-0.015	0.000	0.000	0.000	0.000
357	A	358	LEU	0	-0.007	-0.001	23.708	-0.009	-0.009	0.000	0.000	0.000	0.000
358	A	359	ILE	0	0.023	-0.005	24.433	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	360	THR	0	-0.017	-0.008	19.699	-0.013	-0.013	0.000	0.000	0.000	0.000
360	A	361	VAL	0	-0.028	-0.001	22.790	-0.012	-0.012	0.000	0.000	0.000	0.000
361	A	362	LYS	1	0.763	0.861	24.882	0.085	0.085	0.000	0.000	0.000	0.000
362	A	363	ALA	0	0.033	0.016	22.929	0.000	0.000	0.000	0.000	0.000	0.000
363	A	364	LEU	0	-0.003	-0.004	18.745	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	365	HIS	0	-0.024	-0.006	22.896	0.000	0.000	0.000	0.000	0.000	0.000
365	A	366	GLU	-1	-0.759	-0.840	26.482	-0.097	-0.097	0.000	0.000	0.000	0.000
366	A	367	LEU	0	-0.030	-0.011	20.292	0.004	0.004	0.000	0.000	0.000	0.000
367	A	368	ASN	0	-0.067	-0.041	22.852	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	369	ARG	1	0.784	0.870	26.221	0.100	0.100	0.000	0.000	0.000	0.000
369	A	370	VAL	0	-0.028	-0.022	27.508	0.006	0.006	0.000	0.000	0.000	0.000
370	A	371	GLN	0	-0.040	-0.007	26.091	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	372	GLY	0	0.042	0.033	25.110	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	373	ARG	1	0.890	0.928	20.119	0.162	0.162	0.000	0.000	0.000	0.000
373	A	374	TYR	0	0.015	0.007	17.448	-0.020	-0.020	0.000	0.000	0.000	0.000
374	A	375	ALA	0	0.010	0.007	19.348	0.026	0.026	0.000	0.000	0.000	0.000
375	A	376	LEU	0	-0.007	0.004	19.274	-0.023	-0.023	0.000	0.000	0.000	0.000
376	A	377	VAL	0	0.018	0.017	19.763	0.016	0.016	0.000	0.000	0.000	0.000
377	A	378	THR	0	-0.038	-0.049	21.067	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	379	MET	0	-0.015	0.020	23.439	0.004	0.004	0.000	0.000	0.000	0.000
379	A	380	CYS	0	-0.045	0.003	25.610	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	381	ILE	0	-0.035	-0.017	23.749	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	382	GLY	0	0.096	0.014	28.394	0.004	0.004	0.000	0.000	0.000	0.000
382	A	383	GLY	0	0.016	0.004	30.338	0.000	0.000	0.000	0.000	0.000	0.000
383	A	384	GLY	0	-0.017	0.005	30.276	0.003	0.003	0.000	0.000	0.000	0.000
384	A	385	GLN	0	0.019	0.006	24.486	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	386	GLY	0	0.013	0.004	24.444	0.000	0.000	0.000	0.000	0.000	0.000
386	A	387	ILE	0	-0.053	-0.011	18.487	0.003	0.003	0.000	0.000	0.000	0.000
387	A	388	ALA	0	0.023	0.024	19.397	0.007	0.007	0.000	0.000	0.000	0.000
388	A	389	ALA	0	0.012	0.008	15.749	-0.012	-0.012	0.000	0.000	0.000	0.000
389	A	390	ILE	0	0.001	0.010	14.968	0.033	0.033	0.000	0.000	0.000	0.000
390	A	391	PHE	0	0.008	-0.003	14.688	-0.058	-0.058	0.000	0.000	0.000	0.000
391	A	392	GLU	-1	-0.790	-0.897	13.658	-0.435	-0.435	0.000	0.000	0.000	0.000
392	A	393	ARG	1	0.860	0.943	16.603	0.163	0.163	0.000	0.000	0.000	0.000
393	A	394	ILE	0	-0.047	-0.014	15.807	-0.047	-0.047	0.000	0.000	0.000	0.000

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