FMO DATABASE

FMODB ID: 1NRKZ

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	-5550109.658224
FMO2-HF: Nuclear repulsion	5409119.25666
FMO2-HF: Total energy	-140990.401563
FMO2-MP2: Total energy	-141408.312116

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.
-10.303	-12.661	16.512	-4.662	-9.491	-0.058

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 : -0.053 / q_NPA : -0.011

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	-0.067	-0.016	3.825	-1.457	0.638	-0.018	-1.156	-0.920	0.005
4	A	5	GLY	0	0.002	0.024	6.676	0.298	0.298	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.835	-0.923	8.069	-1.144	-1.144	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.008	0.014	7.318	0.325	0.325	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.040	0.036	9.601	-0.170	-0.170	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.002	-0.002	8.673	0.093	0.093	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.008	0.002	11.908	0.052	0.052	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.001	-0.003	13.673	0.040	0.040	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.040	-0.025	16.155	0.018	0.018	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.003	-0.003	19.813	0.035	0.035	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.033	0.021	21.958	0.008	0.008	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.015	0.021	25.357	0.007	0.007	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.033	0.021	27.541	0.004	0.004	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.035	0.013	28.920	0.003	0.003	0.000	0.000	0.000	0.000
17	A	18	THR	0	0.012	-0.008	29.536	0.009	0.009	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.945	0.961	31.994	0.027	0.027	0.000	0.000	0.000	0.000
19	A	20	MET	0	0.015	0.029	27.865	0.009	0.009	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.891	0.952	32.052	0.012	0.012	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.002	-0.009	32.021	0.005	0.005	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.829	-0.892	34.309	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.080	-0.031	28.712	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	25	PRO	0	0.073	0.028	26.948	0.006	0.006	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.920	0.973	24.844	0.054	0.054	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.025	0.016	21.340	0.016	0.016	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.016	-0.007	22.160	0.002	0.002	0.000	0.000	0.000	0.000
28	A	29	HIS	0	-0.105	-0.046	24.594	0.017	0.017	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.030	-0.020	23.160	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.002	0.041	20.301	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.043	0.047	19.948	0.010	0.010	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.093	0.057	20.585	0.023	0.023	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.894	0.946	13.283	-0.266	-0.266	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.035	0.021	20.113	0.009	0.009	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.012	0.008	18.918	0.011	0.011	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.055	0.027	17.445	0.006	0.006	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.010	0.007	16.192	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	39	HIS	0	-0.021	-0.016	14.608	0.018	0.018	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.020	0.021	12.821	0.029	0.029	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.005	-0.018	11.623	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	42	HIS	0	-0.050	-0.024	10.688	-0.115	-0.115	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.005	0.007	8.149	0.019	0.019	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.007	-0.011	6.803	0.021	0.021	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.019	0.011	6.114	-0.601	-0.601	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.918	0.985	2.431	-8.024	-7.525	1.220	-0.422	-1.297	0.004
46	A	47	LEU	0	-0.024	-0.042	1.811	0.644	-1.755	12.800	-5.425	-4.976	-0.031
47	A	48	ALA	0	-0.010	-0.013	2.410	-4.706	-7.352	2.513	2.369	-2.237	-0.036
48	A	49	PRO	0	-0.030	-0.001	4.815	-0.533	-0.529	-0.001	-0.005	0.003	0.000
49	A	50	GLN	0	-0.033	-0.022	7.088	0.176	0.176	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.802	0.870	9.482	0.917	0.917	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.019	-0.006	10.239	-0.162	-0.162	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.016	0.006	12.567	0.083	0.083	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.034	0.018	16.046	0.024	0.024	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.013	0.005	17.925	0.017	0.017	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.027	-0.016	21.230	0.029	0.029	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.084	-0.002	24.147	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	58	HIS	0	-0.048	-0.006	27.710	0.004	0.004	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.906	-0.957	28.417	-0.079	-0.079	0.000	0.000	0.000	0.000
59	A	60	HIS	0	0.025	0.008	26.793	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	61	GLN	0	0.036	0.018	27.005	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.835	0.896	28.923	0.064	0.064	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.011	-0.002	22.560	0.009	0.009	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.019	0.014	23.236	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	65	PRO	0	0.017	0.006	22.853	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.045	0.029	21.970	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.003	0.021	17.662	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.009	0.007	18.377	-0.036	-0.036	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.923	-0.970	19.795	-0.090	-0.090	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.040	-0.041	15.281	0.006	0.006	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.043	-0.012	15.127	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.881	-0.937	15.219	-0.282	-0.282	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.102	-0.045	14.816	0.032	0.032	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.078	-0.048	10.701	0.037	0.037	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.021	0.012	11.326	-0.103	-0.103	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.803	0.897	8.050	1.541	1.541	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.006	0.005	12.909	0.101	0.101	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.005	-0.016	13.262	-0.128	-0.128	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.830	-0.880	15.581	-0.490	-0.490	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.005	-0.014	17.998	0.003	0.003	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.005	0.005	20.781	0.010	0.010	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.030	-0.021	22.708	0.015	0.015	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.004	-0.013	26.090	0.002	0.002	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.859	-0.904	27.717	-0.134	-0.134	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.814	0.891	31.266	0.148	0.148	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.013	0.009	30.714	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.005	-0.006	30.989	0.008	0.008	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.114	0.070	29.438	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	THR	0	0.039	0.007	24.180	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.069	0.036	24.424	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	91	HIS	0	0.023	0.000	25.444	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.020	0.002	23.956	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.007	0.003	20.061	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.002	0.005	21.837	-0.035	-0.035	0.000	0.000	0.000	0.000
94	A	95	CYS	0	-0.065	-0.017	23.958	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.036	0.006	20.185	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.010	-0.002	19.019	-0.043	-0.043	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.062	-0.005	20.985	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.024	0.019	19.408	0.016	0.016	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.096	-0.062	15.760	-0.066	-0.066	0.000	0.000	0.000	0.000
100	A	101	PRO	0	0.008	0.019	18.540	0.039	0.039	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.929	-0.960	21.295	-0.350	-0.350	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.953	-0.982	21.739	-0.421	-0.421	0.000	0.000	0.000	0.000
103	A	104	TYR	0	-0.076	-0.072	12.340	-0.048	-0.048	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.013	-0.005	17.362	0.025	0.025	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.013	0.001	13.531	0.003	0.003	0.000	0.000	0.000	0.000
106	A	107	ASN	0	0.007	-0.010	12.583	0.111	0.111	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.017	-0.001	13.026	-0.137	-0.137	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.012	0.011	9.703	0.073	0.073	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.039	-0.003	12.996	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	111	THR	0	0.067	0.038	13.391	0.066	0.066	0.000	0.000	0.000	0.000
111	A	112	SER	0	0.068	0.036	15.724	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.019	0.002	16.862	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.954	-1.003	18.836	-0.034	-0.034	0.000	0.000	0.000	0.000
114	A	115	THR	0	0.091	0.040	16.052	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	116	PRO	0	-0.058	-0.038	16.279	0.012	0.012	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.002	-0.004	15.774	0.028	0.028	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.003	0.039	11.342	0.068	0.068	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.817	-0.886	10.109	0.855	0.855	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.040	-0.048	4.773	-0.007	0.021	-0.001	-0.006	-0.021	0.000
120	A	121	ASP	-1	-0.852	-0.920	6.135	2.343	2.343	0.000	0.000	0.000	0.000
121	A	122	THR	0	0.003	-0.010	7.901	-0.333	-0.333	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.047	-0.032	6.882	-0.280	-0.280	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.037	-0.026	4.094	-0.576	-0.515	-0.001	-0.017	-0.043	0.000
124	A	125	ASP	-1	-0.874	-0.934	5.800	0.234	0.234	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.040	-0.012	9.422	-0.186	-0.186	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.014	-0.017	7.260	-0.149	-0.149	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.008	-0.004	8.256	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.018	-0.020	9.939	0.067	0.067	0.000	0.000	0.000	0.000
129	A	130	HIS	0	0.004	0.016	12.664	0.026	0.026	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.907	0.946	9.862	1.320	1.320	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.022	0.008	13.431	0.046	0.046	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.076	-0.040	15.097	0.029	0.029	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.051	-0.021	16.959	0.009	0.009	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.032	-0.006	17.640	0.034	0.034	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.010	0.011	18.861	-0.045	-0.045	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.031	-0.025	18.552	-0.049	-0.049	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.005	0.002	15.378	0.049	0.049	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.044	-0.038	16.855	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.000	0.008	12.637	0.026	0.026	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.051	-0.043	17.182	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	142	THR	0	0.045	-0.002	19.433	0.026	0.026	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.031	-0.029	21.925	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.011	0.025	23.874	0.016	0.016	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.894	-0.949	27.287	0.082	0.082	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.891	-0.955	29.892	0.024	0.024	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.032	-0.004	28.728	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	PHE	0	-0.024	-0.006	29.747	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.093	-0.058	29.821	0.003	0.003	0.000	0.000	0.000	0.000
149	A	150	TYR	0	0.019	0.025	22.958	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.027	0.023	26.359	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.781	0.887	26.718	0.018	0.018	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.044	0.017	23.626	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.045	-0.016	27.387	0.011	0.011	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.805	0.859	22.854	0.003	0.003	0.000	0.000	0.000	0.000
155	A	156	THR	0	-0.025	-0.027	30.247	0.004	0.004	0.000	0.000	0.000	0.000
156	A	157	GLN	0	0.015	-0.017	31.929	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.874	-0.902	31.564	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	159	HIS	0	-0.061	-0.040	27.418	0.001	0.001	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.779	-0.843	26.827	-0.093	-0.093	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.004	-0.008	24.243	0.006	0.006	0.000	0.000	0.000	0.000
161	A	162	MET	0	-0.032	-0.004	27.157	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.004	-0.017	28.266	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.010	0.011	23.356	0.009	0.009	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.015	0.016	27.978	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.832	-0.930	27.076	-0.072	-0.072	0.000	0.000	0.000	0.000
166	A	167	GLN	0	0.053	0.032	30.671	0.007	0.007	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.108	-0.085	32.648	0.005	0.005	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.768	-0.874	34.240	-0.065	-0.065	0.000	0.000	0.000	0.000
169	A	170	ALA	0	-0.013	0.022	33.790	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.011	-0.020	35.745	0.004	0.004	0.000	0.000	0.000	0.000
171	A	172	PRO	0	-0.024	-0.040	37.849	0.002	0.002	0.000	0.000	0.000	0.000
172	A	173	SER	0	0.036	0.025	39.203	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	GLN	0	0.089	0.039	34.340	0.002	0.002	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.901	0.955	33.950	0.022	0.022	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.901	-0.943	34.606	0.015	0.015	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.087	-0.029	30.095	0.007	0.007	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.908	0.919	29.972	-0.064	-0.064	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.749	-0.820	24.160	0.013	0.013	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.028	-0.020	23.323	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.004	-0.038	21.582	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.002	0.000	18.053	0.002	0.002	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.044	-0.004	19.598	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.020	-0.010	12.866	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	185	TYR	0	0.040	0.010	15.766	0.037	0.037	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.017	0.002	12.458	-0.085	-0.085	0.000	0.000	0.000	0.000
186	A	187	PHE	0	0.025	0.000	14.413	0.065	0.065	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.818	-0.918	16.334	-0.536	-0.536	0.000	0.000	0.000	0.000
188	A	189	ILE	0	0.006	0.007	17.892	0.064	0.064	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.006	-0.002	19.522	0.044	0.044	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.016	0.005	21.880	0.036	0.036	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.026	-0.005	19.116	0.031	0.031	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.973	0.970	21.471	0.432	0.432	0.000	0.000	0.000	0.000
193	A	194	SER	0	0.024	0.020	24.759	0.030	0.030	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.016	0.047	25.527	0.023	0.023	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.001	-0.001	23.276	0.018	0.018	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.130	-0.103	27.587	0.017	0.017	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.781	0.855	28.710	0.195	0.195	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.012	0.021	27.606	0.010	0.010	0.000	0.000	0.000	0.000
199	A	200	SER	0	0.004	0.004	32.146	0.005	0.005	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.024	-0.010	34.739	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	ASN	0	-0.094	-0.051	36.129	0.009	0.009	0.000	0.000	0.000	0.000
202	A	203	DSG	0	0.015	0.097	37.581	0.003	0.003	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.118	0.017	35.381	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	205	GLN	0	-0.173	-0.137	33.182	0.014	0.014	0.000	0.000	0.000	0.000
205	A	206	GLN	0	-0.029	-0.007	36.077	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.941	-0.964	31.664	-0.108	-0.108	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.003	-0.016	29.875	0.002	0.002	0.000	0.000	0.000	0.000
208	A	209	TYR	0	-0.004	0.011	28.579	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.028	-0.009	20.721	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.013	-0.006	24.538	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.864	-0.936	25.845	-0.111	-0.111	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.047	-0.026	23.490	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.009	-0.002	22.092	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.054	0.025	25.700	0.003	0.003	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.056	-0.014	28.409	0.004	0.004	0.000	0.000	0.000	0.000
216	A	217	LEU	0	0.014	-0.010	23.357	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.766	0.863	26.418	0.109	0.109	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.024	-0.032	28.753	0.007	0.007	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.878	-0.894	29.122	-0.176	-0.176	0.000	0.000	0.000	0.000
220	A	221	GLY	0	-0.035	-0.019	30.208	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	222	GLN	0	0.024	0.022	23.775	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	THR	0	-0.030	-0.016	22.354	0.012	0.012	0.000	0.000	0.000	0.000
223	A	224	VAL	0	-0.004	0.000	22.383	-0.028	-0.028	0.000	0.000	0.000	0.000
224	A	225	HIS	0	0.033	0.010	18.547	0.011	0.011	0.000	0.000	0.000	0.000
225	A	226	ALA	0	0.012	0.009	19.844	-0.019	-0.019	0.000	0.000	0.000	0.000
226	A	227	SER	0	-0.029	-0.003	14.999	0.035	0.035	0.000	0.000	0.000	0.000
227	A	228	HIS	0	0.025	0.052	17.945	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.030	0.002	15.189	0.028	0.028	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.906	-0.944	17.722	0.173	0.173	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.849	-0.904	17.317	0.348	0.348	0.000	0.000	0.000	0.000
231	A	232	SER	0	0.060	0.012	18.196	0.009	0.009	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.014	-0.004	19.825	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.028	-0.008	13.677	-0.025	-0.025	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.036	-0.024	15.622	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.026	0.010	17.511	-0.043	-0.043	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.054	0.012	20.174	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	VAL	0	-0.075	-0.027	22.295	0.009	0.009	0.000	0.000	0.000	0.000
238	A	239	ASN	0	-0.012	-0.028	24.860	-0.029	-0.029	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.006	-0.013	28.096	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.947	0.940	29.021	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	242	VAL	0	0.016	0.025	30.389	0.007	0.007	0.000	0.000	0.000	0.000
242	A	243	GLN	0	0.118	0.050	26.571	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.008	0.005	24.414	0.011	0.011	0.000	0.000	0.000	0.000
244	A	245	ALA	0	-0.009	-0.002	25.689	0.015	0.015	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.925	-0.965	27.287	0.095	0.095	0.000	0.000	0.000	0.000
246	A	247	LEU	0	0.011	-0.003	21.525	0.018	0.018	0.000	0.000	0.000	0.000
247	A	248	ALA	0	0.008	-0.034	22.467	0.027	0.027	0.000	0.000	0.000	0.000
248	A	249	SER	0	-0.042	-0.016	23.644	0.020	0.020	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.772	-0.855	21.130	0.271	0.271	0.000	0.000	0.000	0.000
250	A	251	LEU	0	0.013	-0.004	16.764	0.030	0.030	0.000	0.000	0.000	0.000
251	A	252	ASN	0	0.006	-0.021	20.281	0.038	0.038	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.867	0.918	22.911	-0.182	-0.182	0.000	0.000	0.000	0.000
253	A	254	ARG	1	0.788	0.866	17.068	-0.369	-0.369	0.000	0.000	0.000	0.000
254	A	255	VAL	0	-0.008	0.006	18.367	0.038	0.038	0.000	0.000	0.000	0.000
255	A	256	VAL	0	-0.009	-0.009	19.982	0.013	0.013	0.000	0.000	0.000	0.000
256	A	257	ALA	0	0.038	0.025	21.602	0.004	0.004	0.000	0.000	0.000	0.000
257	A	258	ALA	0	-0.027	-0.012	18.016	0.011	0.011	0.000	0.000	0.000	0.000
258	A	259	HIS	0	0.026	0.001	19.973	0.011	0.011	0.000	0.000	0.000	0.000
259	A	260	GLN	0	-0.009	-0.008	22.370	0.001	0.001	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.065	-0.026	20.849	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	262	ALA	0	-0.044	-0.004	20.567	0.010	0.010	0.000	0.000	0.000	0.000
262	A	263	GLY	0	-0.051	-0.029	22.559	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	264	VAL	0	-0.004	0.009	25.082	-0.027	-0.027	0.000	0.000	0.000	0.000
264	A	265	THR	0	0.013	0.006	27.401	0.003	0.003	0.000	0.000	0.000	0.000
265	A	266	VAL	0	0.010	0.000	27.008	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.031	-0.017	30.256	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.827	-0.932	32.979	0.138	0.138	0.000	0.000	0.000	0.000
268	A	269	PRO	0	0.009	0.000	27.717	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	270	ALA	0	-0.026	0.007	29.079	0.001	0.001	0.000	0.000	0.000	0.000
270	A	271	THR	0	-0.088	-0.035	30.902	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	272	THR	0	-0.026	-0.012	28.018	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	273	TRP	0	-0.048	-0.007	25.753	0.014	0.014	0.000	0.000	0.000	0.000
273	A	274	ILE	0	0.000	-0.004	22.457	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.807	-0.910	21.790	0.166	0.166	0.000	0.000	0.000	0.000
275	A	276	VAL	0	-0.029	-0.038	16.297	0.017	0.017	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.891	-0.928	16.935	0.263	0.263	0.000	0.000	0.000	0.000
277	A	278	VAL	0	-0.047	0.003	18.791	0.001	0.001	0.000	0.000	0.000	0.000
278	A	279	THR	0	-0.021	-0.008	19.635	0.030	0.030	0.000	0.000	0.000	0.000
279	A	280	ILE	0	0.020	0.002	22.001	-0.033	-0.033	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.002	0.021	24.095	0.026	0.026	0.000	0.000	0.000	0.000
281	A	282	ARG	1	1.002	0.968	26.436	-0.287	-0.287	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.875	-0.931	27.714	0.194	0.194	0.000	0.000	0.000	0.000
283	A	284	THR	0	-0.046	0.011	28.986	-0.020	-0.020	0.000	0.000	0.000	0.000
284	A	285	VAL	0	-0.039	-0.017	30.682	0.009	0.009	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.003	0.003	28.242	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	287	HIS	0	0.000	0.001	32.175	0.002	0.002	0.000	0.000	0.000	0.000
287	A	288	PRO	0	0.017	0.009	34.060	0.002	0.002	0.000	0.000	0.000	0.000
288	A	289	GLY	0	0.055	0.036	34.540	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.028	-0.019	30.821	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	291	GLN	0	-0.023	0.006	29.326	0.002	0.002	0.000	0.000	0.000	0.000
291	A	292	LEU	0	-0.014	-0.009	26.254	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	293	LEU	0	0.036	0.009	25.481	0.013	0.013	0.000	0.000	0.000	0.000
293	A	294	GLY	0	-0.002	-0.001	23.677	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	295	ARG	1	0.850	0.880	20.300	-0.106	-0.106	0.000	0.000	0.000	0.000
295	A	296	THR	0	-0.041	-0.021	23.322	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	297	GLN	0	-0.038	-0.012	22.342	0.006	0.006	0.000	0.000	0.000	0.000
297	A	298	ILE	0	-0.022	-0.023	25.789	-0.020	-0.020	0.000	0.000	0.000	0.000
298	A	299	GLY	0	0.097	0.062	26.784	0.022	0.022	0.000	0.000	0.000	0.000
299	A	300	GLY	0	-0.017	-0.027	28.919	0.009	0.009	0.000	0.000	0.000	0.000
300	A	301	ARG	1	0.767	0.855	30.087	-0.204	-0.204	0.000	0.000	0.000	0.000
301	A	302	CYS	0	-0.005	0.038	31.822	-0.014	-0.014	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.006	-0.004	33.695	0.005	0.005	0.000	0.000	0.000	0.000
303	A	304	VAL	0	0.020	0.009	31.319	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	305	GLY	0	-0.002	0.016	34.276	0.004	0.004	0.000	0.000	0.000	0.000
305	A	306	PRO	0	-0.058	-0.060	36.230	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	307	ASP	-1	-0.955	-0.996	36.994	0.085	0.085	0.000	0.000	0.000	0.000
307	A	308	THR	0	-0.028	-0.010	33.339	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	309	THR	0	-0.010	-0.014	32.246	0.006	0.006	0.000	0.000	0.000	0.000
309	A	310	LEU	0	-0.016	-0.006	30.575	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	311	THR	0	0.008	0.005	27.989	0.009	0.009	0.000	0.000	0.000	0.000
311	A	312	ASP	-1	-0.855	-0.914	25.862	0.087	0.087	0.000	0.000	0.000	0.000
312	A	313	VAL	0	-0.049	-0.019	27.812	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	314	ALA	0	0.014	0.023	28.485	0.014	0.014	0.000	0.000	0.000	0.000
314	A	315	VAL	0	-0.030	-0.033	29.407	-0.013	-0.013	0.000	0.000	0.000	0.000
315	A	316	GLY	0	0.052	0.034	30.223	0.013	0.013	0.000	0.000	0.000	0.000
316	A	317	ASP	-1	-0.825	-0.924	30.560	0.191	0.191	0.000	0.000	0.000	0.000
317	A	318	GLY	0	-0.044	-0.035	33.040	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	319	ALA	0	0.004	0.019	34.902	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	320	SER	0	-0.056	-0.037	36.226	0.006	0.006	0.000	0.000	0.000	0.000
320	A	321	VAL	0	0.050	0.010	34.561	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	322	VAL	0	0.039	0.026	36.568	0.004	0.004	0.000	0.000	0.000	0.000
322	A	323	ARG	1	0.915	0.989	38.859	-0.087	-0.087	0.000	0.000	0.000	0.000
323	A	324	THR	0	0.028	-0.001	37.237	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	325	HIS	0	0.029	0.019	36.269	0.008	0.008	0.000	0.000	0.000	0.000
325	A	326	GLY	0	0.023	-0.008	35.273	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	327	SER	0	-0.010	-0.010	32.421	0.002	0.002	0.000	0.000	0.000	0.000
327	A	328	SER	0	0.025	0.030	30.471	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	329	SER	0	-0.020	-0.018	31.975	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	330	SER	0	-0.025	-0.010	32.014	0.007	0.007	0.000	0.000	0.000	0.000
330	A	331	ILE	0	0.013	0.003	33.488	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	332	GLY	0	0.035	0.015	34.286	0.008	0.008	0.000	0.000	0.000	0.000
332	A	333	ASP	-1	-0.817	-0.912	33.924	0.138	0.138	0.000	0.000	0.000	0.000
333	A	334	GLY	0	-0.001	0.004	36.288	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	335	ALA	0	-0.040	0.006	38.297	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	336	ALA	0	-0.030	-0.029	39.448	0.005	0.005	0.000	0.000	0.000	0.000
336	A	337	VAL	0	-0.007	-0.017	38.817	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	338	GLY	0	0.047	0.066	40.678	0.005	0.005	0.000	0.000	0.000	0.000
338	A	339	PRO	0	-0.132	-0.083	42.692	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	340	PHE	0	-0.028	-0.041	42.812	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	341	THR	0	0.005	0.017	41.400	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	342	TYR	0	-0.039	-0.022	38.928	0.003	0.003	0.000	0.000	0.000	0.000
342	A	343	LEU	0	0.016	0.009	36.594	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	344	ARG	1	0.871	0.907	37.414	-0.035	-0.035	0.000	0.000	0.000	0.000
344	A	345	PRO	0	0.027	0.006	34.924	0.001	0.001	0.000	0.000	0.000	0.000
345	A	346	GLY	0	0.016	-0.004	35.276	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	347	THR	0	-0.033	-0.003	36.917	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	348	ALA	0	0.005	0.007	36.323	0.006	0.006	0.000	0.000	0.000	0.000
348	A	349	LEU	0	-0.039	-0.011	37.542	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	350	GLY	0	0.053	0.017	38.094	0.006	0.006	0.000	0.000	0.000	0.000
350	A	351	ALA	0	0.020	0.004	38.257	0.001	0.001	0.000	0.000	0.000	0.000
351	A	352	ASP	-1	-0.930	-0.983	39.548	0.089	0.089	0.000	0.000	0.000	0.000
352	A	353	GLY	0	-0.008	0.019	41.602	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	354	LYS	1	0.886	0.919	42.715	-0.070	-0.070	0.000	0.000	0.000	0.000
354	A	355	LEU	0	0.026	0.011	40.935	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	356	GLY	0	0.019	0.007	44.035	0.003	0.003	0.000	0.000	0.000	0.000
356	A	357	ALA	0	0.018	0.018	46.116	0.000	0.000	0.000	0.000	0.000	0.000
357	A	358	PHE	0	-0.021	-0.027	46.924	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	359	VAL	0	-0.016	0.023	45.149	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	360	GLU	-1	-0.842	-0.907	43.558	0.042	0.042	0.000	0.000	0.000	0.000
360	A	361	VAL	0	0.001	0.010	41.639	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	362	LYS	1	0.871	0.924	41.138	-0.027	-0.027	0.000	0.000	0.000	0.000
362	A	363	ASN	0	-0.096	-0.051	39.868	0.000	0.000	0.000	0.000	0.000	0.000
363	A	364	SER	0	0.029	0.026	40.665	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	365	THR	0	0.015	0.033	40.531	0.006	0.006	0.000	0.000	0.000	0.000
365	A	366	ILE	0	-0.039	-0.020	41.512	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	367	GLY	0	0.039	0.011	42.251	0.005	0.005	0.000	0.000	0.000	0.000
367	A	368	THR	0	0.048	0.010	42.358	0.002	0.002	0.000	0.000	0.000	0.000
368	A	369	GLY	0	0.010	0.035	43.592	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	370	THR	0	-0.059	-0.014	45.529	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	371	LYS	1	0.889	0.954	46.078	-0.058	-0.058	0.000	0.000	0.000	0.000
371	A	372	VAL	0	0.031	0.006	46.832	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	373	PRO	0	-0.063	-0.033	48.321	0.002	0.002	0.000	0.000	0.000	0.000
373	A	374	HIS	0	0.044	0.008	49.711	0.004	0.004	0.000	0.000	0.000	0.000
374	A	375	LEU	0	-0.054	-0.011	50.567	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	376	THR	0	-0.007	-0.020	50.050	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	377	TYR	0	-0.035	-0.008	45.676	0.001	0.001	0.000	0.000	0.000	0.000
377	A	378	VAL	0	0.000	-0.008	45.650	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	379	GLY	0	0.015	0.008	45.372	0.002	0.002	0.000	0.000	0.000	0.000
379	A	380	ASP	-1	-0.883	-0.926	44.342	0.026	0.026	0.000	0.000	0.000	0.000
380	A	381	ALA	0	-0.008	-0.008	45.063	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	382	ASP	-1	-0.908	-0.967	44.687	0.045	0.045	0.000	0.000	0.000	0.000
382	A	383	ILE	0	-0.055	-0.024	45.697	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	384	GLY	0	0.063	0.028	46.032	0.003	0.003	0.000	0.000	0.000	0.000
384	A	385	GLU	-1	-0.921	-0.977	44.489	0.065	0.065	0.000	0.000	0.000	0.000
385	A	386	TYR	0	-0.056	-0.037	45.777	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	387	SER	0	-0.004	0.020	49.301	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	388	ASN	0	-0.099	-0.068	50.552	0.002	0.002	0.000	0.000	0.000	0.000
388	A	389	ILE	0	0.038	0.020	49.441	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	390	GLY	0	0.050	0.008	52.299	0.002	0.002	0.000	0.000	0.000	0.000
390	A	391	ALA	0	-0.037	0.011	54.302	-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)