FMO DATABASE

FMODB ID: 89LMY

Calculation Name: 3D98-A-Xray372

Preferred Name: Bifunctional protein glmU

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3D98

Chain ID: A

ChEMBL ID: CHEMBL1293297

UniProt ID: P9WMN3

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	390
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5552554.387454
FMO2-HF: Nuclear repulsion	5411561.16093
FMO2-HF: Total energy	-140993.226524
FMO2-MP2: Total energy	-141410.648714

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.
-9.138	-3.78	6.912	-5.216	-7.051	-0.04

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 : -0.031 / q_NPA : -0.012

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	PRO	0	-0.029	-0.017	3.870	0.694	2.525	-0.012	-0.923	-0.896	0.004
4	A	5	GLY	0	0.042	0.047	6.579	0.646	0.646	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.873	-0.928	8.072	-0.233	-0.233	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.006	0.000	7.723	0.149	0.149	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.024	0.025	9.610	0.064	0.064	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.001	-0.009	9.029	-0.083	-0.083	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.000	0.007	12.398	0.088	0.088	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.008	0.000	14.102	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.030	-0.022	16.609	0.045	0.045	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.012	-0.009	20.178	0.007	0.007	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.010	0.016	22.281	0.018	0.018	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.019	0.026	25.592	0.010	0.010	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.005	0.004	27.847	0.004	0.004	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.049	0.015	29.093	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	18	THR	0	0.009	-0.010	29.735	0.004	0.004	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.957	0.973	31.649	0.087	0.087	0.000	0.000	0.000	0.000
19	A	20	MET	0	0.018	0.040	27.826	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.880	0.935	31.909	0.047	0.047	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.013	0.000	31.710	0.007	0.007	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.869	-0.909	33.779	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.034	0.004	28.549	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	PRO	0	0.061	0.021	26.760	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.807	0.893	24.708	0.126	0.126	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.055	0.022	21.426	0.007	0.007	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.019	0.010	21.996	0.003	0.003	0.000	0.000	0.000	0.000
28	A	29	HIS	0	-0.072	-0.028	24.314	0.015	0.015	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.007	-0.010	23.500	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.003	0.008	20.595	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.046	0.043	20.749	0.005	0.005	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.079	0.063	20.734	0.015	0.015	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.809	0.885	13.226	-0.155	-0.155	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.034	0.015	20.211	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.028	-0.013	18.862	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.058	0.025	17.575	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.015	0.013	16.082	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	39	HIS	0	0.010	0.005	14.340	0.019	0.019	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.021	0.017	12.709	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.007	-0.010	11.649	-0.067	-0.067	0.000	0.000	0.000	0.000
41	A	42	HIS	0	-0.039	-0.025	10.423	0.012	0.012	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.012	0.008	8.332	0.074	0.074	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.006	-0.007	6.797	-0.115	-0.115	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.003	0.004	6.528	-0.314	-0.314	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.907	0.971	3.230	-3.827	-3.328	0.022	-0.123	-0.397	0.000
46	A	47	LEU	0	-0.034	-0.023	2.254	-1.812	-0.402	6.061	-3.521	-3.950	-0.025
47	A	48	ALA	0	-0.005	0.002	2.650	-4.481	-2.936	0.843	-0.627	-1.761	-0.019
48	A	49	PRO	0	-0.010	0.018	4.496	0.037	0.067	-0.001	-0.009	-0.019	0.000
49	A	50	GLN	0	-0.020	-0.004	6.667	0.362	0.362	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.731	0.831	9.604	0.285	0.285	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.024	0.004	10.236	-0.132	-0.132	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.014	0.010	12.765	0.070	0.070	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.020	0.011	16.459	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.003	0.010	18.655	0.025	0.025	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.005	-0.005	21.751	0.004	0.004	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.077	0.012	24.757	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	58	HIS	0	-0.034	-0.014	28.449	0.009	0.009	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.819	-0.907	28.599	-0.051	-0.051	0.000	0.000	0.000	0.000
59	A	60	HIS	0	0.020	0.015	27.208	0.008	0.008	0.000	0.000	0.000	0.000
60	A	61	GLN	0	0.017	0.001	27.460	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.750	0.846	29.085	0.041	0.041	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.009	0.000	22.964	0.004	0.004	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.035	0.004	23.483	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	PRO	0	-0.010	-0.004	23.093	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.046	0.031	21.644	0.005	0.005	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.008	-0.003	17.803	0.003	0.003	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.008	0.014	18.319	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.889	-0.956	19.550	0.031	0.031	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.036	-0.009	15.649	0.021	0.021	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.017	-0.005	15.121	0.015	0.015	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.901	-0.948	15.270	0.100	0.100	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.110	-0.070	15.363	0.032	0.032	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.067	-0.038	10.518	0.037	0.037	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.028	0.006	11.291	0.032	0.032	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.779	0.867	8.578	0.210	0.210	0.000	0.000	0.000	0.000
76	A	77	THR	0	0.017	0.011	12.887	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.001	-0.001	13.390	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.809	-0.865	15.571	-0.126	-0.126	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.001	-0.012	18.001	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.001	0.011	20.975	0.008	0.008	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.035	-0.023	23.096	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.026	-0.041	26.588	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.828	-0.891	28.158	-0.081	-0.081	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.790	0.870	31.649	0.092	0.092	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.008	0.002	30.937	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.034	-0.002	30.699	0.007	0.007	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.063	0.055	29.329	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	89	THR	0	0.018	-0.008	23.816	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.063	0.037	24.192	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	91	HIS	0	0.026	0.030	25.704	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.018	0.015	24.135	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.028	0.006	20.254	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.009	0.002	22.328	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	95	CYS	0	-0.037	-0.014	24.526	0.009	0.009	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.009	-0.007	20.569	0.008	0.008	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.010	-0.020	18.952	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.021	0.004	21.113	0.010	0.010	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.006	0.015	19.417	0.019	0.019	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.071	-0.038	15.622	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	PRO	0	0.008	0.006	18.760	0.008	0.008	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.848	-0.924	21.281	-0.158	-0.158	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.948	-0.970	22.509	-0.120	-0.120	0.000	0.000	0.000	0.000
103	A	104	TYR	0	-0.063	-0.048	12.367	0.021	0.021	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.041	0.008	17.825	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.021	0.007	13.746	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.003	-0.012	12.123	-0.046	-0.046	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.014	0.007	12.792	-0.046	-0.046	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.020	0.011	9.424	0.002	0.002	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.042	-0.017	12.793	0.080	0.080	0.000	0.000	0.000	0.000
110	A	111	THR	0	0.043	0.020	13.073	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	112	SER	0	0.013	-0.002	15.776	0.032	0.032	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.036	0.012	16.804	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.875	-0.930	18.776	-0.133	-0.133	0.000	0.000	0.000	0.000
114	A	115	THR	0	0.068	0.038	16.064	0.013	0.013	0.000	0.000	0.000	0.000
115	A	116	PRO	0	-0.048	-0.032	16.306	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.011	-0.008	16.101	0.028	0.028	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.003	0.024	11.444	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.814	-0.892	10.707	-0.164	-0.164	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.038	-0.040	5.248	-0.077	-0.077	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.874	-0.934	6.210	-0.145	-0.145	0.000	0.000	0.000	0.000
121	A	122	THR	0	0.000	-0.021	7.460	-0.310	-0.310	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.028	-0.024	7.258	-0.088	-0.088	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.027	-0.008	4.242	-0.495	-0.452	-0.001	-0.013	-0.028	0.000
124	A	125	ASP	-1	-0.848	-0.929	5.869	-0.900	-0.900	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.059	-0.003	9.228	0.109	0.109	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.006	-0.014	7.607	0.141	0.141	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.019	-0.003	8.088	0.162	0.162	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.022	-0.031	9.729	0.240	0.240	0.000	0.000	0.000	0.000
129	A	130	HIS	0	-0.022	0.017	12.671	0.076	0.076	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.827	0.893	10.664	1.010	1.010	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.038	-0.005	13.420	0.105	0.105	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.032	-0.022	15.119	0.081	0.081	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.058	-0.020	16.982	0.059	0.059	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.012	0.011	17.513	0.058	0.058	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.003	0.006	18.502	-0.028	-0.028	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.041	-0.032	18.692	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.019	0.010	15.131	0.030	0.030	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.042	-0.024	16.750	-0.037	-0.037	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.012	0.012	12.859	0.009	0.009	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.043	-0.050	17.306	0.030	0.030	0.000	0.000	0.000	0.000
141	A	142	THR	0	0.028	0.008	19.497	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.001	-0.018	21.972	0.010	0.010	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.008	0.011	24.278	0.007	0.007	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.860	-0.940	27.680	-0.088	-0.088	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.883	-0.938	30.423	-0.080	-0.080	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.022	-0.004	28.910	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	148	PHE	0	-0.048	-0.026	29.810	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.087	-0.050	29.837	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	150	TYR	0	0.034	0.018	23.011	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.015	0.023	26.924	0.010	0.010	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.757	0.878	26.973	0.112	0.112	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.043	0.016	23.847	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.063	-0.028	27.607	0.017	0.017	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.811	0.857	22.971	0.219	0.219	0.000	0.000	0.000	0.000
155	A	156	THR	0	-0.028	-0.023	30.355	0.012	0.012	0.000	0.000	0.000	0.000
156	A	157	GLN	0	-0.006	-0.026	31.932	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.858	-0.897	31.043	-0.155	-0.155	0.000	0.000	0.000	0.000
158	A	159	HIS	0	-0.038	-0.023	27.255	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.791	-0.864	26.038	-0.253	-0.253	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.013	-0.011	24.122	0.013	0.013	0.000	0.000	0.000	0.000
161	A	162	MET	0	-0.011	0.001	27.040	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.009	-0.012	28.594	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.012	0.005	23.681	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.016	0.007	28.195	0.006	0.006	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.728	-0.859	26.784	-0.177	-0.177	0.000	0.000	0.000	0.000
166	A	167	GLN	0	0.005	0.014	30.549	0.008	0.008	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.064	-0.055	32.608	0.007	0.007	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.764	-0.855	34.053	-0.104	-0.104	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.006	0.027	33.665	0.003	0.003	0.000	0.000	0.000	0.000
170	A	171	THR	0	0.043	0.010	35.648	0.007	0.007	0.000	0.000	0.000	0.000
171	A	172	PRO	0	0.011	-0.018	38.141	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	173	SER	0	0.028	0.012	39.158	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	GLN	0	0.038	0.022	34.593	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.827	0.913	34.252	0.082	0.082	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.883	-0.933	34.590	-0.082	-0.082	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.070	-0.017	30.304	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.861	0.906	30.214	0.099	0.099	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.739	-0.796	23.720	-0.228	-0.228	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.041	-0.035	23.802	0.006	0.006	0.000	0.000	0.000	0.000
180	A	181	ASN	0	0.014	-0.015	21.780	-0.043	-0.043	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.007	0.006	18.327	0.020	0.020	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.044	-0.013	19.248	0.004	0.004	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.023	-0.019	13.157	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	185	TYR	0	0.024	0.012	15.351	0.021	0.021	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.017	0.009	12.541	-0.082	-0.082	0.000	0.000	0.000	0.000
186	A	187	PHE	0	0.045	0.012	14.476	0.073	0.073	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.811	-0.903	15.942	-0.399	-0.399	0.000	0.000	0.000	0.000
188	A	189	ILE	0	0.009	0.010	17.678	0.031	0.031	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.002	0.004	19.508	0.036	0.036	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.010	-0.005	22.142	0.025	0.025	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.009	0.007	18.950	0.023	0.023	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.857	0.912	21.691	0.217	0.217	0.000	0.000	0.000	0.000
193	A	194	SER	0	0.015	0.021	24.817	0.021	0.021	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.011	0.016	25.489	0.017	0.017	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.003	-0.007	22.950	0.013	0.013	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.113	-0.059	27.313	0.016	0.016	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.753	0.840	28.979	0.180	0.180	0.000	0.000	0.000	0.000
198	A	199	LEU	0	0.003	0.026	27.351	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.006	-0.017	31.816	0.009	0.009	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.002	0.011	34.859	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	202	ASN	0	-0.074	-0.037	36.125	0.010	0.010	0.000	0.000	0.000	0.000
202	A	203	DSG	0	-0.013	-0.026	37.578	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.018	0.017	36.235	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	GLN	0	-0.068	-0.029	32.330	0.012	0.012	0.000	0.000	0.000	0.000
205	A	206	GLN	0	-0.037	-0.015	36.408	0.002	0.002	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.906	-0.946	31.060	-0.119	-0.119	0.000	0.000	0.000	0.000
207	A	208	LEU	0	0.013	0.000	29.865	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	TYR	0	-0.048	-0.038	28.192	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.002	-0.014	20.277	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.035	-0.054	24.220	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.851	-0.919	25.684	-0.157	-0.157	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.023	-0.019	23.325	0.003	0.003	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.007	0.002	22.036	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.029	0.014	25.770	0.004	0.004	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.052	-0.023	28.462	0.007	0.007	0.000	0.000	0.000	0.000
216	A	217	LEU	0	0.006	-0.007	23.494	0.004	0.004	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.798	0.896	25.877	0.221	0.221	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.056	-0.030	29.042	0.012	0.012	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.877	-0.922	29.117	-0.180	-0.180	0.000	0.000	0.000	0.000
220	A	221	GLY	0	-0.033	-0.008	30.712	0.002	0.002	0.000	0.000	0.000	0.000
221	A	222	GLN	0	0.007	0.019	24.554	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	223	THR	0	-0.011	-0.019	21.877	0.004	0.004	0.000	0.000	0.000	0.000
223	A	224	VAL	0	-0.022	-0.010	22.372	-0.026	-0.026	0.000	0.000	0.000	0.000
224	A	225	HIS	0	0.027	0.003	18.097	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	226	ALA	0	0.008	-0.005	19.521	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	227	SER	0	-0.032	-0.013	15.017	0.040	0.040	0.000	0.000	0.000	0.000
227	A	228	HIS	0	-0.019	0.006	17.544	0.003	0.003	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.035	0.013	15.120	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.871	-0.919	17.611	-0.186	-0.186	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.786	-0.856	17.383	-0.074	-0.074	0.000	0.000	0.000	0.000
231	A	232	SER	0	0.030	-0.011	18.469	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.040	-0.017	19.971	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.028	-0.010	13.743	0.013	0.013	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.043	-0.025	15.343	-0.041	-0.041	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.008	0.025	17.555	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.019	-0.002	20.018	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	238	VAL	0	-0.044	-0.011	22.088	0.014	0.014	0.000	0.000	0.000	0.000
238	A	239	ASN	0	0.005	-0.008	24.751	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	240	ASN	0	0.001	-0.012	27.867	0.009	0.009	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.933	0.935	29.214	0.032	0.032	0.000	0.000	0.000	0.000
241	A	242	VAL	0	0.001	0.018	30.651	0.005	0.005	0.000	0.000	0.000	0.000
242	A	243	GLN	0	0.133	0.056	26.611	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.031	-0.010	24.732	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.007	0.004	26.193	0.006	0.006	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.912	-0.959	27.407	-0.057	-0.057	0.000	0.000	0.000	0.000
246	A	247	LEU	0	0.025	0.004	20.975	0.006	0.006	0.000	0.000	0.000	0.000
247	A	248	ALA	0	0.001	-0.004	22.967	0.010	0.010	0.000	0.000	0.000	0.000
248	A	249	SER	0	-0.032	-0.011	24.825	0.011	0.011	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.783	-0.875	21.776	-0.022	-0.022	0.000	0.000	0.000	0.000
250	A	251	LEU	0	0.010	0.003	17.678	0.009	0.009	0.000	0.000	0.000	0.000
251	A	252	ASN	0	0.029	0.005	21.269	0.027	0.027	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.855	0.923	23.846	0.023	0.023	0.000	0.000	0.000	0.000
253	A	254	ARG	1	0.748	0.823	17.602	0.054	0.054	0.000	0.000	0.000	0.000
254	A	255	VAL	0	0.007	0.008	18.905	0.020	0.020	0.000	0.000	0.000	0.000
255	A	256	VAL	0	-0.006	-0.006	20.917	0.014	0.014	0.000	0.000	0.000	0.000
256	A	257	ALA	0	0.016	0.014	22.564	0.006	0.006	0.000	0.000	0.000	0.000
257	A	258	ALA	0	-0.012	-0.003	18.986	0.007	0.007	0.000	0.000	0.000	0.000
258	A	259	HIS	0	0.036	0.010	20.932	0.013	0.013	0.000	0.000	0.000	0.000
259	A	260	GLN	0	-0.041	-0.027	23.393	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.055	-0.027	21.462	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	262	ALA	0	-0.034	-0.001	21.391	0.006	0.006	0.000	0.000	0.000	0.000
262	A	263	GLY	0	-0.054	-0.021	23.182	0.002	0.002	0.000	0.000	0.000	0.000
263	A	264	VAL	0	-0.011	0.002	25.864	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	265	THR	0	-0.005	-0.011	28.360	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	266	VAL	0	-0.014	-0.009	27.770	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.020	-0.017	30.970	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.775	-0.873	33.359	0.016	0.016	0.000	0.000	0.000	0.000
268	A	269	PRO	0	0.001	0.002	28.413	0.001	0.001	0.000	0.000	0.000	0.000
269	A	270	ALA	0	-0.050	0.001	29.597	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	271	THR	0	-0.069	-0.069	32.077	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	272	THR	0	-0.035	-0.013	28.920	0.003	0.003	0.000	0.000	0.000	0.000
272	A	273	TRP	0	-0.085	-0.042	26.688	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	274	ILE	0	-0.005	-0.008	22.939	0.004	0.004	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.785	-0.897	22.122	0.058	0.058	0.000	0.000	0.000	0.000
275	A	276	VAL	0	-0.040	-0.042	16.710	0.011	0.011	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.819	-0.867	17.015	0.197	0.197	0.000	0.000	0.000	0.000
277	A	278	VAL	0	-0.045	0.000	19.010	0.007	0.007	0.000	0.000	0.000	0.000
278	A	279	THR	0	-0.035	-0.008	19.913	0.013	0.013	0.000	0.000	0.000	0.000
279	A	280	ILE	0	0.011	-0.004	22.355	-0.016	-0.016	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.027	0.034	24.428	0.012	0.012	0.000	0.000	0.000	0.000
281	A	282	ARG	1	0.915	0.926	26.639	-0.124	-0.124	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.800	-0.885	28.029	0.091	0.091	0.000	0.000	0.000	0.000
283	A	284	THR	0	-0.032	0.007	29.625	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	285	VAL	0	-0.038	-0.021	31.390	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.012	0.006	28.757	0.001	0.001	0.000	0.000	0.000	0.000
286	A	287	HIS	0	0.016	0.013	33.022	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	288	PRO	0	0.021	0.000	34.877	0.001	0.001	0.000	0.000	0.000	0.000
288	A	289	GLY	0	0.053	0.022	35.733	0.001	0.001	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.034	-0.011	31.824	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	GLN	0	-0.036	-0.020	30.075	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	292	LEU	0	-0.011	0.005	26.926	0.002	0.002	0.000	0.000	0.000	0.000
292	A	293	LEU	0	0.047	0.017	25.808	0.002	0.002	0.000	0.000	0.000	0.000
293	A	294	GLY	0	0.008	0.011	23.997	0.004	0.004	0.000	0.000	0.000	0.000
294	A	295	ARG	1	0.799	0.866	20.096	-0.098	-0.098	0.000	0.000	0.000	0.000
295	A	296	THR	0	-0.041	-0.022	23.139	0.005	0.005	0.000	0.000	0.000	0.000
296	A	297	GLN	0	-0.060	-0.035	22.944	0.006	0.006	0.000	0.000	0.000	0.000
297	A	298	ILE	0	-0.019	-0.020	26.168	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	299	GLY	0	0.089	0.047	27.296	0.011	0.011	0.000	0.000	0.000	0.000
299	A	300	GLY	0	0.016	-0.001	29.410	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	301	ARG	1	0.792	0.865	30.364	-0.098	-0.098	0.000	0.000	0.000	0.000
301	A	302	CYS	0	-0.018	0.030	32.269	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.017	-0.014	34.195	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	304	VAL	0	0.027	0.015	32.193	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	305	GLY	0	0.038	0.033	35.176	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	306	PRO	0	-0.045	-0.055	37.112	0.000	0.000	0.000	0.000	0.000	0.000
306	A	307	ASP	-1	-0.842	-0.914	37.907	0.025	0.025	0.000	0.000	0.000	0.000
307	A	308	THR	0	-0.050	-0.021	34.210	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	309	THR	0	0.002	0.003	33.123	0.000	0.000	0.000	0.000	0.000	0.000
309	A	310	LEU	0	-0.019	-0.008	30.921	0.000	0.000	0.000	0.000	0.000	0.000
310	A	311	THR	0	0.001	-0.002	28.357	0.001	0.001	0.000	0.000	0.000	0.000
311	A	312	ASP	-1	-0.844	-0.928	25.501	0.086	0.086	0.000	0.000	0.000	0.000
312	A	313	VAL	0	-0.050	-0.017	27.896	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	314	ALA	0	0.021	0.016	28.739	0.007	0.007	0.000	0.000	0.000	0.000
314	A	315	VAL	0	-0.015	-0.025	30.048	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	316	GLY	0	0.054	0.034	30.844	0.008	0.008	0.000	0.000	0.000	0.000
316	A	317	ASP	-1	-0.835	-0.934	30.761	0.111	0.111	0.000	0.000	0.000	0.000
317	A	318	GLY	0	-0.057	-0.034	33.358	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	319	ALA	0	-0.007	0.027	35.314	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	320	SER	0	-0.075	-0.048	36.414	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	321	VAL	0	0.045	0.013	35.081	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	322	VAL	0	0.040	0.045	37.228	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	323	ARG	1	0.752	0.884	39.831	-0.028	-0.028	0.000	0.000	0.000	0.000
323	A	324	THR	0	0.015	-0.015	37.644	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	325	HIS	0	0.032	0.026	36.047	0.002	0.002	0.000	0.000	0.000	0.000
325	A	326	GLY	0	0.031	-0.008	35.549	0.000	0.000	0.000	0.000	0.000	0.000
326	A	327	SER	0	-0.012	-0.006	32.659	0.000	0.000	0.000	0.000	0.000	0.000
327	A	328	SER	0	0.020	0.022	30.672	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	329	SER	0	-0.011	-0.012	32.113	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	330	SER	0	-0.031	-0.015	32.377	0.006	0.006	0.000	0.000	0.000	0.000
330	A	331	ILE	0	-0.003	0.002	34.035	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	332	GLY	0	0.040	0.025	34.583	0.006	0.006	0.000	0.000	0.000	0.000
332	A	333	ASP	-1	-0.829	-0.928	33.941	0.095	0.095	0.000	0.000	0.000	0.000
333	A	334	GLY	0	-0.006	0.001	36.599	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	335	ALA	0	-0.048	-0.002	38.869	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	336	ALA	0	-0.003	-0.013	39.583	0.001	0.001	0.000	0.000	0.000	0.000
336	A	337	VAL	0	-0.012	-0.017	39.266	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	338	GLY	0	0.061	0.065	41.033	0.000	0.000	0.000	0.000	0.000	0.000
338	A	339	PRO	0	-0.073	-0.058	43.127	0.000	0.000	0.000	0.000	0.000	0.000
339	A	340	PHE	0	-0.004	-0.023	43.574	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	341	THR	0	-0.002	0.008	41.826	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	342	TYR	0	-0.037	-0.024	39.342	0.001	0.001	0.000	0.000	0.000	0.000
342	A	343	LEU	0	0.011	0.007	36.860	0.000	0.000	0.000	0.000	0.000	0.000
343	A	344	ARG	1	0.867	0.913	37.368	-0.031	-0.031	0.000	0.000	0.000	0.000
344	A	345	PRO	0	0.006	0.002	35.092	0.002	0.002	0.000	0.000	0.000	0.000
345	A	346	GLY	0	0.053	0.018	35.478	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	347	THR	0	-0.047	-0.013	37.020	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	348	ALA	0	0.003	-0.006	36.683	0.005	0.005	0.000	0.000	0.000	0.000
348	A	349	LEU	0	-0.036	0.000	38.216	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	350	GLY	0	0.053	0.017	38.406	0.005	0.005	0.000	0.000	0.000	0.000
350	A	351	ALA	0	0.051	0.017	38.756	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	352	ASP	-1	-0.922	-0.967	40.080	0.060	0.060	0.000	0.000	0.000	0.000
352	A	353	GLY	0	-0.013	0.011	42.208	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	354	LYS	1	0.763	0.856	43.116	-0.042	-0.042	0.000	0.000	0.000	0.000
354	A	355	LEU	0	0.051	0.031	41.372	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	356	GLY	0	0.046	0.027	44.568	0.001	0.001	0.000	0.000	0.000	0.000
356	A	357	ALA	0	0.004	0.018	46.495	0.000	0.000	0.000	0.000	0.000	0.000
357	A	358	PHE	0	-0.008	-0.022	47.416	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	359	VAL	0	-0.054	0.010	45.778	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	360	GLU	-1	-0.826	-0.908	43.714	0.032	0.032	0.000	0.000	0.000	0.000
360	A	361	VAL	0	-0.007	-0.004	41.933	0.000	0.000	0.000	0.000	0.000	0.000
361	A	362	LYS	1	0.853	0.904	41.148	-0.037	-0.037	0.000	0.000	0.000	0.000
362	A	363	ASN	0	-0.098	-0.036	39.873	0.002	0.002	0.000	0.000	0.000	0.000
363	A	364	SER	0	0.008	-0.008	40.834	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	365	THR	0	0.002	0.020	41.205	0.003	0.003	0.000	0.000	0.000	0.000
365	A	366	ILE	0	-0.025	-0.018	42.096	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	367	GLY	0	0.059	0.022	42.688	0.003	0.003	0.000	0.000	0.000	0.000
367	A	368	THR	0	0.006	-0.023	42.585	0.000	0.000	0.000	0.000	0.000	0.000
368	A	369	GLY	0	-0.016	-0.001	43.968	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	370	THR	0	-0.087	-0.048	45.965	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	371	LYS	1	0.887	0.957	46.349	-0.041	-0.041	0.000	0.000	0.000	0.000
371	A	372	VAL	0	0.033	0.013	47.269	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	373	PRO	0	-0.021	-0.013	48.478	0.000	0.000	0.000	0.000	0.000	0.000
373	A	374	HIS	0	0.019	-0.005	49.972	0.000	0.000	0.000	0.000	0.000	0.000
374	A	375	LEU	0	-0.051	-0.016	51.103	0.000	0.000	0.000	0.000	0.000	0.000
375	A	376	THR	0	0.001	-0.011	50.393	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	377	TYR	0	-0.009	0.002	46.333	0.001	0.001	0.000	0.000	0.000	0.000
377	A	378	VAL	0	-0.006	-0.007	46.162	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	379	GLY	0	0.020	0.004	45.345	0.001	0.001	0.000	0.000	0.000	0.000
379	A	380	ASP	-1	-0.854	-0.897	44.368	0.037	0.037	0.000	0.000	0.000	0.000
380	A	381	ALA	0	-0.010	0.004	45.453	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	382	ASP	-1	-0.884	-0.954	44.986	0.056	0.056	0.000	0.000	0.000	0.000
382	A	383	ILE	0	-0.050	-0.016	46.150	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	384	GLY	0	0.061	0.026	46.678	0.002	0.002	0.000	0.000	0.000	0.000
384	A	385	GLU	-1	-0.839	-0.893	44.323	0.060	0.060	0.000	0.000	0.000	0.000
385	A	386	TYR	0	-0.035	-0.016	45.841	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	387	SER	0	-0.032	-0.003	49.797	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	388	ASN	0	-0.049	-0.049	50.836	0.001	0.001	0.000	0.000	0.000	0.000
388	A	389	ILE	0	0.003	0.009	50.243	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	390	GLY	0	0.055	0.004	52.498	0.000	0.000	0.000	0.000	0.000	0.000
390	A	391	ALA	0	-0.064	0.002	54.377	-0.001	-0.001	0.000	0.000	0.000	0.000

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