FMO DATABASE

FMODB ID: G51G1

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	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	390
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5548903.526833
FMO2-HF: Nuclear repulsion	5407911.516303
FMO2-HF: Total energy	-140992.01053
FMO2-MP2: Total energy	-141409.685125

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.
-12.649	-10.73	11.86	-5.108	-8.672	-0.048

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 : -0.025 / q_NPA : -0.007

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	-0.047	-0.012	3.532	-3.398	-1.149	-0.014	-1.268	-0.968	0.003
4	A	5	GLY	0	-0.007	0.027	6.295	0.399	0.399	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.846	-0.933	7.942	-1.465	-1.465	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.007	0.018	7.530	0.302	0.302	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.038	0.036	9.646	-0.083	-0.083	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.005	-0.005	8.856	0.073	0.073	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.005	0.001	12.063	0.081	0.081	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.006	-0.003	13.939	0.037	0.037	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.028	-0.019	16.389	0.021	0.021	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.004	-0.009	20.062	0.037	0.037	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.025	0.020	22.211	0.011	0.011	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.032	0.025	25.593	0.004	0.004	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.010	0.018	27.811	0.008	0.008	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.059	0.015	29.047	0.002	0.002	0.000	0.000	0.000	0.000
17	A	18	THR	0	0.006	-0.013	29.707	0.010	0.010	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.947	0.962	31.947	0.021	0.021	0.000	0.000	0.000	0.000
19	A	20	MET	0	0.021	0.032	27.685	0.008	0.008	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.884	0.949	31.915	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.000	0.002	31.780	0.006	0.006	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.832	-0.896	34.258	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.052	-0.010	28.537	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	25	PRO	0	0.063	0.021	27.038	0.004	0.004	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.843	0.913	24.967	0.029	0.029	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.034	0.026	21.376	0.018	0.018	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.024	0.000	21.994	0.011	0.011	0.000	0.000	0.000	0.000
28	A	29	HIS	0	-0.075	-0.032	24.392	0.016	0.016	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.028	-0.020	23.002	0.003	0.003	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.007	0.009	19.997	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.025	0.037	20.051	0.018	0.018	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.091	0.060	20.500	0.032	0.032	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.828	0.897	12.969	-0.456	-0.456	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.034	0.023	19.947	0.003	0.003	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.005	-0.002	18.738	0.020	0.020	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.052	0.026	17.417	0.011	0.011	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.007	0.006	16.088	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	39	HIS	0	0.011	0.004	14.388	0.052	0.052	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.009	0.014	12.654	0.052	0.052	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.000	-0.018	11.547	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	42	HIS	0	-0.040	-0.020	10.719	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.007	0.007	8.013	0.118	0.118	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.006	-0.010	6.611	0.071	0.071	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.025	0.012	6.336	-0.461	-0.461	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.912	0.981	2.366	-8.170	-7.702	1.058	-0.383	-1.143	0.003
46	A	47	LEU	0	-0.037	-0.040	2.034	0.543	0.216	8.119	-3.301	-4.491	-0.022
47	A	48	ALA	0	-0.004	-0.004	2.351	-5.139	-5.650	2.699	-0.136	-2.052	-0.032
48	A	49	PRO	0	-0.035	-0.001	4.880	-0.926	-0.933	-0.001	-0.004	0.013	0.000
49	A	50	GLN	0	-0.029	-0.016	7.081	0.349	0.349	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.787	0.873	9.954	0.965	0.965	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.020	-0.005	9.986	-0.155	-0.155	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.019	0.005	12.635	0.088	0.088	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.026	0.013	16.162	0.015	0.015	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.007	0.007	18.088	0.013	0.013	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.030	-0.016	21.404	0.032	0.032	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.088	0.008	24.332	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	58	HIS	0	-0.061	-0.017	27.906	0.004	0.004	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.852	-0.940	28.642	-0.046	-0.046	0.000	0.000	0.000	0.000
59	A	60	HIS	0	0.019	0.014	26.970	0.005	0.005	0.000	0.000	0.000	0.000
60	A	61	GLN	0	0.033	0.008	27.162	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.783	0.870	29.104	0.032	0.032	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.006	0.001	22.781	0.013	0.013	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.029	0.010	23.354	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	PRO	0	0.014	0.008	22.969	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.045	0.033	21.833	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.002	0.012	17.680	0.009	0.009	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.014	0.011	18.470	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.901	-0.963	19.779	0.009	0.009	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.042	-0.028	15.767	0.022	0.022	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.042	-0.015	15.119	0.007	0.007	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.874	-0.937	15.171	-0.123	-0.123	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.126	-0.069	15.301	0.039	0.039	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.071	-0.041	10.529	0.066	0.066	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.019	0.013	11.264	-0.037	-0.037	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.797	0.887	8.428	1.108	1.108	0.000	0.000	0.000	0.000
76	A	77	THR	0	0.010	0.009	12.999	0.073	0.073	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.023	-0.022	13.244	-0.113	-0.113	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.825	-0.885	15.608	-0.487	-0.487	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.001	-0.016	18.084	0.005	0.005	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.003	0.006	20.870	0.004	0.004	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.030	-0.016	22.810	0.017	0.017	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.030	-0.036	26.218	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.843	-0.905	27.876	-0.135	-0.135	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.812	0.895	31.409	0.154	0.154	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.006	0.001	30.930	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.004	-0.004	31.186	0.008	0.008	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.119	0.076	29.680	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	89	THR	0	0.027	-0.004	24.341	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.058	0.033	24.649	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	91	HIS	0	0.031	0.015	25.631	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.020	0.009	24.190	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.016	0.003	20.370	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.007	0.005	21.978	-0.038	-0.038	0.000	0.000	0.000	0.000
94	A	95	CYS	0	-0.054	-0.016	24.061	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.026	0.004	20.317	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.031	0.005	18.895	-0.045	-0.045	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.050	-0.001	21.059	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.015	0.015	19.510	0.021	0.021	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.085	-0.051	15.881	-0.060	-0.060	0.000	0.000	0.000	0.000
100	A	101	PRO	0	0.005	0.012	18.913	0.043	0.043	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.878	-0.929	21.578	-0.407	-0.407	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.944	-0.978	22.378	-0.494	-0.494	0.000	0.000	0.000	0.000
103	A	104	TYR	0	-0.082	-0.065	12.581	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.021	0.000	17.253	0.027	0.027	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.008	0.003	13.561	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	107	ASN	0	0.015	-0.006	12.481	-0.060	-0.060	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.033	0.008	13.075	-0.143	-0.143	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.010	0.013	9.715	0.076	0.076	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.031	0.000	13.052	0.018	0.018	0.000	0.000	0.000	0.000
110	A	111	THR	0	0.061	0.034	12.976	0.060	0.060	0.000	0.000	0.000	0.000
111	A	112	SER	0	0.029	0.003	15.770	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.020	0.000	17.105	0.008	0.008	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.899	-0.938	19.095	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	115	THR	0	0.075	0.036	16.042	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	116	PRO	0	-0.052	-0.037	16.206	0.017	0.017	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.010	-0.009	15.755	0.041	0.041	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.008	0.041	11.360	0.073	0.073	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.822	-0.901	10.159	0.934	0.934	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.047	-0.048	4.933	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.858	-0.925	6.145	2.380	2.380	0.000	0.000	0.000	0.000
121	A	122	THR	0	0.015	0.005	7.919	-0.392	-0.392	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.034	-0.025	6.932	-0.309	-0.309	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.039	-0.027	4.177	-0.652	-0.605	-0.001	-0.016	-0.031	0.000
124	A	125	ASP	-1	-0.871	-0.932	5.856	-0.034	-0.034	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.058	-0.017	9.483	-0.204	-0.204	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.018	-0.020	7.354	-0.168	-0.168	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.003	0.005	8.183	-0.049	-0.049	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.023	-0.024	9.920	0.101	0.101	0.000	0.000	0.000	0.000
129	A	130	HIS	0	0.002	0.022	12.728	0.056	0.056	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.865	0.921	10.072	1.827	1.827	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.031	0.004	13.424	0.071	0.071	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.065	-0.036	15.089	0.045	0.045	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.058	-0.025	16.952	0.022	0.022	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.031	-0.004	17.640	0.053	0.053	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.005	0.010	18.925	-0.059	-0.059	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.038	-0.027	18.605	-0.056	-0.056	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.005	0.003	15.361	0.058	0.058	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.051	-0.043	16.901	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.006	0.012	12.678	0.028	0.028	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.059	-0.060	17.219	0.003	0.003	0.000	0.000	0.000	0.000
141	A	142	THR	0	0.039	0.007	19.466	0.028	0.028	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.019	-0.013	21.955	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.010	0.023	23.943	0.019	0.019	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.869	-0.935	27.304	0.081	0.081	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.880	-0.948	29.897	0.028	0.028	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.041	-0.007	28.754	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	PHE	0	-0.023	-0.005	29.760	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.091	-0.061	29.825	0.005	0.005	0.000	0.000	0.000	0.000
149	A	150	TYR	0	0.004	0.009	23.028	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.036	0.031	26.386	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.770	0.879	26.741	0.027	0.027	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.049	0.018	23.558	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.062	-0.024	27.426	0.013	0.013	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.816	0.870	22.927	0.046	0.046	0.000	0.000	0.000	0.000
155	A	156	THR	0	-0.023	-0.018	30.299	0.008	0.008	0.000	0.000	0.000	0.000
156	A	157	GLN	0	0.006	-0.022	31.988	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.878	-0.914	31.654	-0.076	-0.076	0.000	0.000	0.000	0.000
158	A	159	HIS	0	-0.062	-0.038	27.425	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.774	-0.850	26.809	-0.167	-0.167	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.014	-0.012	24.431	0.010	0.010	0.000	0.000	0.000	0.000
161	A	162	MET	0	-0.021	-0.012	27.213	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.012	-0.017	28.349	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.008	0.005	23.439	0.009	0.009	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.015	0.014	28.013	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.753	-0.861	27.011	-0.089	-0.089	0.000	0.000	0.000	0.000
166	A	167	GLN	0	0.018	0.016	30.684	0.012	0.012	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.074	-0.064	32.663	0.006	0.006	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.786	-0.853	34.123	-0.077	-0.077	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.000	0.030	33.795	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	THR	0	0.012	-0.013	35.769	0.006	0.006	0.000	0.000	0.000	0.000
171	A	172	PRO	0	0.008	-0.022	37.876	0.002	0.002	0.000	0.000	0.000	0.000
172	A	173	SER	0	0.048	0.027	39.193	0.003	0.003	0.000	0.000	0.000	0.000
173	A	174	GLN	0	0.070	0.035	34.367	0.003	0.003	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.834	0.921	33.979	0.030	0.030	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.884	-0.931	34.629	0.011	0.011	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.089	-0.032	30.072	0.007	0.007	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.884	0.905	30.035	-0.059	-0.059	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.748	-0.805	24.026	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.024	-0.022	23.361	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	181	ASN	0	0.000	-0.031	21.660	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.006	-0.003	18.064	0.006	0.006	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.033	-0.001	19.607	0.008	0.008	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.026	-0.020	12.874	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	185	TYR	0	0.031	0.008	15.783	0.029	0.029	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.021	0.007	12.523	-0.093	-0.093	0.000	0.000	0.000	0.000
186	A	187	PHE	0	0.040	0.003	14.454	0.072	0.072	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.846	-0.934	16.376	-0.735	-0.735	0.000	0.000	0.000	0.000
188	A	189	ILE	0	0.003	0.012	17.872	0.085	0.085	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.003	0.004	19.583	0.062	0.062	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.011	0.000	21.987	0.050	0.050	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.006	0.001	19.357	0.043	0.043	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.906	0.931	21.695	0.502	0.502	0.000	0.000	0.000	0.000
193	A	194	SER	0	0.017	0.016	24.854	0.042	0.042	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.025	0.024	25.548	0.029	0.029	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.001	-0.001	23.290	0.024	0.024	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.118	-0.065	27.743	0.024	0.024	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.750	0.843	28.974	0.253	0.253	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.002	0.022	27.688	0.011	0.011	0.000	0.000	0.000	0.000
199	A	200	SER	0	0.002	0.002	32.172	0.007	0.007	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.013	-0.002	34.760	0.002	0.002	0.000	0.000	0.000	0.000
201	A	202	ASN	0	-0.088	-0.035	36.224	0.012	0.012	0.000	0.000	0.000	0.000
202	A	203	DSG	0	-0.014	0.046	37.605	0.002	0.002	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.043	0.011	35.414	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	205	GLN	0	-0.057	-0.098	32.957	0.016	0.016	0.000	0.000	0.000	0.000
205	A	206	GLN	0	-0.042	-0.010	36.191	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.912	-0.950	31.204	-0.116	-0.116	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.016	-0.019	30.122	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	TYR	0	-0.044	-0.033	28.594	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.023	-0.003	20.739	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.033	-0.050	24.603	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.878	-0.938	25.872	-0.142	-0.142	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.047	-0.030	23.567	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.002	0.003	22.063	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.049	0.023	25.744	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.054	-0.012	28.569	0.003	0.003	0.000	0.000	0.000	0.000
216	A	217	LEU	0	0.027	0.004	23.470	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.776	0.881	26.466	0.169	0.169	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.013	-0.022	28.809	0.008	0.008	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.897	-0.911	29.187	-0.238	-0.238	0.000	0.000	0.000	0.000
220	A	221	GLY	0	-0.031	-0.021	30.267	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	222	GLN	0	0.016	0.013	24.730	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	223	THR	0	-0.006	-0.002	22.294	0.018	0.018	0.000	0.000	0.000	0.000
223	A	224	VAL	0	-0.019	-0.008	22.437	-0.035	-0.035	0.000	0.000	0.000	0.000
224	A	225	HIS	0	0.033	0.011	18.401	0.008	0.008	0.000	0.000	0.000	0.000
225	A	226	ALA	0	0.012	0.006	19.895	-0.019	-0.019	0.000	0.000	0.000	0.000
226	A	227	SER	0	-0.014	0.000	15.233	0.041	0.041	0.000	0.000	0.000	0.000
227	A	228	HIS	0	-0.003	0.024	17.999	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.025	0.001	15.291	0.026	0.026	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.876	-0.925	17.756	0.157	0.157	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.827	-0.878	17.354	0.389	0.389	0.000	0.000	0.000	0.000
231	A	232	SER	0	0.057	0.009	18.208	0.010	0.010	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.017	-0.007	19.829	-0.018	-0.018	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.018	-0.001	13.779	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.039	-0.029	15.353	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.022	0.015	17.513	-0.047	-0.047	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.052	0.014	20.163	0.005	0.005	0.000	0.000	0.000	0.000
237	A	238	VAL	0	-0.057	-0.018	22.284	0.007	0.007	0.000	0.000	0.000	0.000
238	A	239	ASN	0	0.005	-0.010	24.783	-0.030	-0.030	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.004	-0.010	28.078	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.940	0.930	28.944	-0.034	-0.034	0.000	0.000	0.000	0.000
241	A	242	VAL	0	0.012	0.019	30.330	0.009	0.009	0.000	0.000	0.000	0.000
242	A	243	GLN	0	0.117	0.053	26.540	0.003	0.003	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.014	0.000	24.228	0.013	0.013	0.000	0.000	0.000	0.000
244	A	245	ALA	0	-0.016	-0.005	25.649	0.019	0.019	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.910	-0.958	27.201	0.117	0.117	0.000	0.000	0.000	0.000
246	A	247	LEU	0	0.009	-0.004	21.055	0.020	0.020	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.010	-0.017	22.482	0.033	0.033	0.000	0.000	0.000	0.000
248	A	249	SER	0	-0.018	-0.006	23.657	0.026	0.026	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.790	-0.879	21.252	0.317	0.317	0.000	0.000	0.000	0.000
250	A	251	LEU	0	0.019	0.003	16.805	0.031	0.031	0.000	0.000	0.000	0.000
251	A	252	ASN	0	0.009	-0.010	20.341	0.049	0.049	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.865	0.929	22.958	-0.223	-0.223	0.000	0.000	0.000	0.000
253	A	254	ARG	1	0.759	0.836	17.082	-0.417	-0.417	0.000	0.000	0.000	0.000
254	A	255	VAL	0	0.000	0.005	18.175	0.042	0.042	0.000	0.000	0.000	0.000
255	A	256	VAL	0	-0.007	-0.009	20.065	0.015	0.015	0.000	0.000	0.000	0.000
256	A	257	ALA	0	0.030	0.021	21.794	0.003	0.003	0.000	0.000	0.000	0.000
257	A	258	ALA	0	-0.016	-0.006	18.162	0.009	0.009	0.000	0.000	0.000	0.000
258	A	259	HIS	0	0.024	0.002	20.137	0.012	0.012	0.000	0.000	0.000	0.000
259	A	260	GLN	0	-0.033	-0.019	22.501	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.061	-0.024	21.045	-0.017	-0.017	0.000	0.000	0.000	0.000
261	A	262	ALA	0	-0.044	-0.005	20.721	0.009	0.009	0.000	0.000	0.000	0.000
262	A	263	GLY	0	-0.042	-0.022	22.743	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	264	VAL	0	-0.014	0.004	25.117	-0.032	-0.032	0.000	0.000	0.000	0.000
264	A	265	THR	0	0.004	0.002	27.539	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	VAL	0	0.011	0.000	27.249	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.029	-0.017	30.376	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.803	-0.898	33.095	0.171	0.171	0.000	0.000	0.000	0.000
268	A	269	PRO	0	0.009	0.011	27.727	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	270	ALA	0	-0.037	0.003	29.157	0.003	0.003	0.000	0.000	0.000	0.000
270	A	271	THR	0	-0.084	-0.068	30.986	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	272	THR	0	-0.049	-0.028	28.114	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	273	TRP	0	-0.046	-0.019	25.844	0.016	0.016	0.000	0.000	0.000	0.000
273	A	274	ILE	0	0.000	-0.001	22.450	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.794	-0.902	21.725	0.253	0.253	0.000	0.000	0.000	0.000
275	A	276	VAL	0	-0.024	-0.035	16.264	0.019	0.019	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.845	-0.888	16.942	0.441	0.441	0.000	0.000	0.000	0.000
277	A	278	VAL	0	-0.037	0.008	18.713	0.001	0.001	0.000	0.000	0.000	0.000
278	A	279	THR	0	-0.016	0.000	19.635	0.040	0.040	0.000	0.000	0.000	0.000
279	A	280	ILE	0	0.004	-0.009	22.008	-0.043	-0.043	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.017	0.030	24.177	0.029	0.029	0.000	0.000	0.000	0.000
281	A	282	ARG	1	0.942	0.941	26.516	-0.339	-0.339	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.828	-0.911	27.843	0.250	0.250	0.000	0.000	0.000	0.000
283	A	284	THR	0	-0.024	0.021	29.069	-0.025	-0.025	0.000	0.000	0.000	0.000
284	A	285	VAL	0	-0.046	-0.021	30.797	0.009	0.009	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.008	0.009	27.761	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	287	HIS	0	0.008	0.005	32.251	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	PRO	0	0.024	0.003	34.113	0.004	0.004	0.000	0.000	0.000	0.000
288	A	289	GLY	0	0.061	0.042	34.591	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.038	-0.020	30.799	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	291	GLN	0	-0.036	-0.007	29.354	0.003	0.003	0.000	0.000	0.000	0.000
291	A	292	LEU	0	-0.006	-0.002	26.347	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	293	LEU	0	0.032	0.007	25.397	0.016	0.016	0.000	0.000	0.000	0.000
293	A	294	GLY	0	0.006	0.000	23.577	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	295	ARG	1	0.836	0.878	20.247	-0.218	-0.218	0.000	0.000	0.000	0.000
295	A	296	THR	0	-0.043	-0.019	23.393	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	297	GLN	0	-0.054	-0.021	22.599	0.008	0.008	0.000	0.000	0.000	0.000
297	A	298	ILE	0	-0.026	-0.029	25.834	-0.026	-0.026	0.000	0.000	0.000	0.000
298	A	299	GLY	0	0.112	0.071	26.812	0.026	0.026	0.000	0.000	0.000	0.000
299	A	300	GLY	0	-0.007	-0.022	28.950	0.008	0.008	0.000	0.000	0.000	0.000
300	A	301	ARG	1	0.768	0.855	30.164	-0.255	-0.255	0.000	0.000	0.000	0.000
301	A	302	CYS	0	-0.003	0.037	31.540	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.018	-0.015	33.754	0.003	0.003	0.000	0.000	0.000	0.000
303	A	304	VAL	0	0.025	0.013	31.342	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	305	GLY	0	0.008	0.022	34.310	0.004	0.004	0.000	0.000	0.000	0.000
305	A	306	PRO	0	-0.049	-0.058	36.256	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	307	ASP	-1	-0.861	-0.937	37.009	0.117	0.117	0.000	0.000	0.000	0.000
307	A	308	THR	0	-0.035	-0.012	33.459	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	309	THR	0	0.002	0.006	32.367	0.007	0.007	0.000	0.000	0.000	0.000
309	A	310	LEU	0	-0.014	-0.002	30.493	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	311	THR	0	0.000	0.001	27.956	0.013	0.013	0.000	0.000	0.000	0.000
311	A	312	ASP	-1	-0.849	-0.920	25.774	0.172	0.172	0.000	0.000	0.000	0.000
312	A	313	VAL	0	-0.043	-0.015	27.895	-0.014	-0.014	0.000	0.000	0.000	0.000
313	A	314	ALA	0	0.014	0.021	28.555	0.019	0.019	0.000	0.000	0.000	0.000
314	A	315	VAL	0	-0.023	-0.030	29.504	-0.018	-0.018	0.000	0.000	0.000	0.000
315	A	316	GLY	0	0.054	0.037	30.319	0.017	0.017	0.000	0.000	0.000	0.000
316	A	317	ASP	-1	-0.833	-0.927	30.640	0.258	0.258	0.000	0.000	0.000	0.000
317	A	318	GLY	0	-0.043	-0.032	33.118	-0.014	-0.014	0.000	0.000	0.000	0.000
318	A	319	ALA	0	-0.004	0.020	34.845	-0.012	-0.012	0.000	0.000	0.000	0.000
319	A	320	SER	0	-0.053	-0.035	36.262	0.003	0.003	0.000	0.000	0.000	0.000
320	A	321	VAL	0	0.046	0.006	34.694	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	322	VAL	0	0.030	0.027	36.574	0.005	0.005	0.000	0.000	0.000	0.000
322	A	323	ARG	1	0.801	0.915	38.869	-0.122	-0.122	0.000	0.000	0.000	0.000
323	A	324	THR	0	0.015	-0.009	37.141	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	325	HIS	0	0.037	0.025	35.962	0.010	0.010	0.000	0.000	0.000	0.000
325	A	326	GLY	0	0.031	-0.007	35.190	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	327	SER	0	-0.005	-0.009	32.438	0.005	0.005	0.000	0.000	0.000	0.000
327	A	328	SER	0	0.012	0.020	30.574	-0.012	-0.012	0.000	0.000	0.000	0.000
328	A	329	SER	0	-0.008	-0.009	32.058	-0.015	-0.015	0.000	0.000	0.000	0.000
329	A	330	SER	0	-0.027	-0.011	32.095	0.012	0.012	0.000	0.000	0.000	0.000
330	A	331	ILE	0	-0.008	-0.008	33.571	-0.013	-0.013	0.000	0.000	0.000	0.000
331	A	332	GLY	0	0.048	0.024	34.370	0.011	0.011	0.000	0.000	0.000	0.000
332	A	333	ASP	-1	-0.839	-0.931	33.825	0.191	0.191	0.000	0.000	0.000	0.000
333	A	334	GLY	0	0.011	0.015	36.366	-0.010	-0.010	0.000	0.000	0.000	0.000
334	A	335	ALA	0	-0.042	0.004	38.390	-0.009	-0.009	0.000	0.000	0.000	0.000
335	A	336	ALA	0	-0.017	-0.020	39.453	0.006	0.006	0.000	0.000	0.000	0.000
336	A	337	VAL	0	-0.011	-0.021	38.721	-0.008	-0.008	0.000	0.000	0.000	0.000
337	A	338	GLY	0	0.055	0.073	40.668	0.005	0.005	0.000	0.000	0.000	0.000
338	A	339	PRO	0	-0.114	-0.081	42.671	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	340	PHE	0	-0.017	-0.033	42.794	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	341	THR	0	0.000	0.011	41.417	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	342	TYR	0	-0.034	-0.017	39.116	0.006	0.006	0.000	0.000	0.000	0.000
342	A	343	LEU	0	0.004	0.001	36.630	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	344	ARG	1	0.871	0.915	37.445	-0.069	-0.069	0.000	0.000	0.000	0.000
344	A	345	PRO	0	0.020	0.007	34.840	0.001	0.001	0.000	0.000	0.000	0.000
345	A	346	GLY	0	0.025	0.000	35.339	-0.008	-0.008	0.000	0.000	0.000	0.000
346	A	347	THR	0	-0.043	-0.009	36.974	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	348	ALA	0	-0.011	-0.003	36.393	0.010	0.010	0.000	0.000	0.000	0.000
348	A	349	LEU	0	-0.028	-0.005	37.614	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	350	GLY	0	0.060	0.020	38.163	0.009	0.009	0.000	0.000	0.000	0.000
350	A	351	ALA	0	0.022	0.004	38.293	0.001	0.001	0.000	0.000	0.000	0.000
351	A	352	ASP	-1	-0.934	-0.982	39.613	0.124	0.124	0.000	0.000	0.000	0.000
352	A	353	GLY	0	-0.011	0.017	41.683	-0.007	-0.007	0.000	0.000	0.000	0.000
353	A	354	LYS	1	0.854	0.910	42.810	-0.103	-0.103	0.000	0.000	0.000	0.000
354	A	355	LEU	0	0.023	0.013	41.122	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	356	GLY	0	-0.008	-0.009	43.995	0.004	0.004	0.000	0.000	0.000	0.000
356	A	357	ALA	0	0.026	0.021	46.066	0.000	0.000	0.000	0.000	0.000	0.000
357	A	358	PHE	0	-0.011	-0.022	46.879	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	359	VAL	0	-0.021	0.021	45.419	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	360	GLU	-1	-0.854	-0.921	43.538	0.077	0.077	0.000	0.000	0.000	0.000
360	A	361	VAL	0	-0.001	0.006	41.754	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	362	LYS	1	0.858	0.908	41.225	-0.061	-0.061	0.000	0.000	0.000	0.000
362	A	363	ASN	0	-0.092	-0.038	39.922	0.000	0.000	0.000	0.000	0.000	0.000
363	A	364	SER	0	0.014	0.007	40.738	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	365	THR	0	0.014	0.031	40.434	0.009	0.009	0.000	0.000	0.000	0.000
365	A	366	ILE	0	-0.041	-0.023	41.566	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	367	GLY	0	0.045	0.015	42.307	0.006	0.006	0.000	0.000	0.000	0.000
367	A	368	THR	0	0.013	-0.029	42.155	0.003	0.003	0.000	0.000	0.000	0.000
368	A	369	GLY	0	0.011	0.028	43.642	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	370	THR	0	-0.064	-0.014	45.591	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	371	LYS	1	0.893	0.961	46.159	-0.085	-0.085	0.000	0.000	0.000	0.000
371	A	372	VAL	0	0.040	0.010	46.935	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	373	PRO	0	-0.049	-0.022	48.358	0.003	0.003	0.000	0.000	0.000	0.000
373	A	374	HIS	0	0.034	0.002	49.673	0.005	0.005	0.000	0.000	0.000	0.000
374	A	375	LEU	0	-0.061	-0.022	50.493	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	376	THR	0	-0.011	-0.018	50.059	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	377	TYR	0	-0.010	0.007	45.977	0.003	0.003	0.000	0.000	0.000	0.000
377	A	378	VAL	0	-0.004	-0.012	46.104	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	379	GLY	0	0.016	0.009	45.449	0.004	0.004	0.000	0.000	0.000	0.000
379	A	380	ASP	-1	-0.852	-0.902	44.258	0.060	0.060	0.000	0.000	0.000	0.000
380	A	381	ALA	0	-0.004	0.000	45.102	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	382	ASP	-1	-0.898	-0.965	44.626	0.083	0.083	0.000	0.000	0.000	0.000
382	A	383	ILE	0	-0.056	-0.026	45.748	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	384	GLY	0	0.072	0.034	46.072	0.004	0.004	0.000	0.000	0.000	0.000
384	A	385	GLU	-1	-0.881	-0.928	44.190	0.101	0.101	0.000	0.000	0.000	0.000
385	A	386	TYR	0	-0.055	-0.034	45.457	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	387	SER	0	-0.022	0.003	49.358	-0.006	-0.006	0.000	0.000	0.000	0.000
387	A	388	ASN	0	-0.069	-0.054	50.622	0.005	0.005	0.000	0.000	0.000	0.000
388	A	389	ILE	0	0.026	0.012	49.669	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	390	GLY	0	0.044	0.006	52.391	0.002	0.002	0.000	0.000	0.000	0.000
390	A	391	ALA	0	-0.040	0.010	54.399	-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)