FMO DATABASE

FMODB ID: 4LN9N

Calculation Name: 1BQG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BQG

Chain ID: A

ChEMBL ID:

UniProt ID: P42206

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	399
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6901867.340423
FMO2-HF: Nuclear repulsion	6747868.467538
FMO2-HF: Total energy	-153998.872886
FMO2-MP2: Total energy	-154449.082816

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:12:GLY)

Summations of interaction energy for fragment #1(A:12:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.975	0.649	-0.012	-0.929	-0.684	0.005

Interaction energy analysis for fragmet #1(A:12:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.025

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	14	PRO	0	0.025	0.029	3.849	-0.990	0.634	-0.012	-0.929	-0.684	0.005
4	A	15	VAL	0	0.015	0.009	5.839	0.549	0.549	0.000	0.000	0.000	0.000
5	A	16	ILE	0	0.015	0.030	8.234	0.081	0.081	0.000	0.000	0.000	0.000
6	A	17	THR	0	0.021	-0.007	10.972	0.083	0.083	0.000	0.000	0.000	0.000
7	A	18	ASP	-1	-0.818	-0.901	13.347	-0.244	-0.244	0.000	0.000	0.000	0.000
8	A	19	LEU	0	0.005	0.009	16.905	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	20	LYS	1	0.847	0.906	19.752	0.342	0.342	0.000	0.000	0.000	0.000
10	A	21	VAL	0	0.018	0.003	23.215	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	22	VAL	0	0.008	0.004	26.250	0.016	0.016	0.000	0.000	0.000	0.000
12	A	23	PRO	0	0.009	0.022	28.938	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	24	VAL	0	-0.017	-0.003	31.707	0.001	0.001	0.000	0.000	0.000	0.000
14	A	25	ALA	0	0.009	-0.008	34.445	0.003	0.003	0.000	0.000	0.000	0.000
15	A	26	GLY	0	-0.002	-0.001	37.916	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	27	HIS	0	0.003	-0.009	39.649	0.007	0.007	0.000	0.000	0.000	0.000
17	A	28	ASP	-1	-0.739	-0.861	42.633	-0.106	-0.106	0.000	0.000	0.000	0.000
18	A	29	SER	0	0.014	-0.005	44.872	0.002	0.002	0.000	0.000	0.000	0.000
19	A	30	MET	0	-0.026	0.009	47.832	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	31	LEU	0	-0.054	-0.016	45.399	0.004	0.004	0.000	0.000	0.000	0.000
21	A	32	LEU	0	0.008	-0.002	49.527	0.000	0.000	0.000	0.000	0.000	0.000
22	A	33	ASN	0	0.021	-0.005	47.119	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	34	LEU	0	0.089	0.047	49.290	0.002	0.002	0.000	0.000	0.000	0.000
24	A	35	SER	0	-0.090	-0.037	48.790	0.002	0.002	0.000	0.000	0.000	0.000
25	A	36	GLY	0	0.009	0.013	51.113	0.000	0.000	0.000	0.000	0.000	0.000
26	A	37	ALA	0	-0.037	-0.027	50.833	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	38	HIS	0	-0.039	-0.006	43.982	0.001	0.001	0.000	0.000	0.000	0.000
28	A	39	GLY	0	0.023	0.027	46.918	0.003	0.003	0.000	0.000	0.000	0.000
29	A	40	PRO	0	0.027	0.012	46.345	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	41	LEU	0	0.006	0.009	42.443	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	42	PHE	0	-0.039	-0.004	36.668	0.001	0.001	0.000	0.000	0.000	0.000
32	A	43	THR	0	0.029	0.007	35.754	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	44	ARG	1	0.752	0.869	32.477	0.164	0.164	0.000	0.000	0.000	0.000
34	A	45	ASN	0	-0.023	-0.009	29.399	0.002	0.002	0.000	0.000	0.000	0.000
35	A	46	ILE	0	-0.018	-0.005	25.945	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	47	LEU	0	-0.006	0.000	21.078	0.007	0.007	0.000	0.000	0.000	0.000
37	A	48	ILE	0	-0.014	-0.007	20.169	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	49	LEU	0	-0.020	-0.011	16.187	0.011	0.011	0.000	0.000	0.000	0.000
39	A	50	THR	0	0.046	0.021	14.705	0.018	0.018	0.000	0.000	0.000	0.000
40	A	51	ASP	-1	-0.692	-0.873	10.058	-1.526	-1.526	0.000	0.000	0.000	0.000
41	A	52	SER	0	-0.030	-0.025	6.766	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	53	SER	0	-0.096	-0.049	8.467	-0.159	-0.159	0.000	0.000	0.000	0.000
43	A	54	GLY	0	-0.075	-0.027	9.876	0.164	0.164	0.000	0.000	0.000	0.000
44	A	55	HIS	0	-0.004	0.018	11.163	0.258	0.258	0.000	0.000	0.000	0.000
45	A	56	VAL	0	-0.004	-0.018	14.524	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	57	GLY	0	-0.005	0.023	17.364	0.013	0.013	0.000	0.000	0.000	0.000
47	A	58	VAL	0	-0.033	-0.038	18.524	0.028	0.028	0.000	0.000	0.000	0.000
48	A	59	GLY	0	0.057	0.025	21.981	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	60	GLU	-1	-0.770	-0.854	24.382	-0.187	-0.187	0.000	0.000	0.000	0.000
50	A	61	VAL	0	-0.027	-0.021	27.276	0.006	0.006	0.000	0.000	0.000	0.000
51	A	62	PRO	0	0.001	-0.010	30.046	0.004	0.004	0.000	0.000	0.000	0.000
52	A	63	GLY	0	0.084	0.046	32.645	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	64	GLY	0	0.001	-0.010	34.805	0.007	0.007	0.000	0.000	0.000	0.000
54	A	65	GLU	-1	-0.750	-0.864	33.561	-0.139	-0.139	0.000	0.000	0.000	0.000
55	A	66	GLY	0	0.018	0.019	33.380	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	67	ILE	0	0.005	0.007	29.366	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	68	ARG	1	0.795	0.877	29.174	0.139	0.139	0.000	0.000	0.000	0.000
58	A	69	LYS	1	0.856	0.931	28.730	0.127	0.127	0.000	0.000	0.000	0.000
59	A	70	THR	0	0.017	0.000	27.051	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	71	LEU	0	-0.062	-0.041	24.200	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	72	GLU	-1	-0.841	-0.905	24.202	-0.178	-0.178	0.000	0.000	0.000	0.000
62	A	73	ASP	-1	-0.851	-0.916	24.247	-0.144	-0.144	0.000	0.000	0.000	0.000
63	A	74	ALA	0	-0.009	-0.004	21.898	0.007	0.007	0.000	0.000	0.000	0.000
64	A	75	ARG	1	0.845	0.920	18.882	0.271	0.271	0.000	0.000	0.000	0.000
65	A	76	HIS	0	-0.056	-0.047	18.719	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	77	LEU	0	-0.021	0.013	18.206	0.004	0.004	0.000	0.000	0.000	0.000
67	A	78	LEU	0	0.030	0.000	15.223	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	79	ILE	0	0.002	0.007	13.726	-0.091	-0.091	0.000	0.000	0.000	0.000
69	A	80	ASN	0	-0.032	-0.017	10.376	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	81	GLN	0	-0.046	-0.001	9.983	0.111	0.111	0.000	0.000	0.000	0.000
71	A	82	SER	0	0.038	0.012	5.552	0.058	0.058	0.000	0.000	0.000	0.000
72	A	83	ILE	0	0.072	0.015	7.744	0.322	0.322	0.000	0.000	0.000	0.000
73	A	84	GLY	0	0.004	0.007	7.921	0.186	0.186	0.000	0.000	0.000	0.000
74	A	85	ASN	0	-0.065	-0.040	8.875	0.324	0.324	0.000	0.000	0.000	0.000
75	A	86	TYR	0	0.078	0.027	10.706	0.127	0.127	0.000	0.000	0.000	0.000
76	A	87	GLN	0	0.020	0.004	13.625	0.066	0.066	0.000	0.000	0.000	0.000
77	A	88	SER	0	0.003	0.007	14.026	0.040	0.040	0.000	0.000	0.000	0.000
78	A	89	LEU	0	0.001	-0.005	11.993	0.045	0.045	0.000	0.000	0.000	0.000
79	A	90	LEU	0	0.039	0.033	16.044	0.040	0.040	0.000	0.000	0.000	0.000
80	A	91	ASN	0	0.020	0.011	18.684	0.019	0.019	0.000	0.000	0.000	0.000
81	A	92	LYS	1	0.828	0.939	15.337	0.237	0.237	0.000	0.000	0.000	0.000
82	A	93	VAL	0	-0.012	-0.011	19.598	0.019	0.019	0.000	0.000	0.000	0.000
83	A	94	ARG	1	0.891	0.926	21.005	0.210	0.210	0.000	0.000	0.000	0.000
84	A	95	ASN	0	-0.050	-0.020	23.591	0.015	0.015	0.000	0.000	0.000	0.000
85	A	96	ALA	0	-0.015	-0.004	23.874	0.010	0.010	0.000	0.000	0.000	0.000
86	A	97	PHE	0	-0.037	-0.019	23.749	0.006	0.006	0.000	0.000	0.000	0.000
87	A	98	ALA	0	0.015	0.026	27.791	0.002	0.002	0.000	0.000	0.000	0.000
88	A	111	ASP	-1	-0.917	-0.970	35.806	-0.080	-0.080	0.000	0.000	0.000	0.000
89	A	112	LEU	0	0.089	0.034	31.865	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	113	ARG	1	0.934	0.979	32.161	0.096	0.096	0.000	0.000	0.000	0.000
91	A	114	ILE	0	-0.004	-0.020	30.695	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	115	ALA	0	0.090	0.059	28.834	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	116	VAL	0	0.000	0.007	27.557	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	117	HIS	1	0.839	0.912	27.476	0.134	0.134	0.000	0.000	0.000	0.000
95	A	118	ALA	0	0.043	0.024	26.069	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	119	VAL	0	0.020	-0.002	22.607	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	120	THR	0	0.012	0.018	22.759	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	121	ALA	0	0.001	0.006	23.521	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	122	VAL	0	0.003	-0.002	18.418	-0.034	-0.034	0.000	0.000	0.000	0.000
100	A	123	GLU	-1	-0.732	-0.855	19.050	-0.297	-0.297	0.000	0.000	0.000	0.000
101	A	124	SER	0	-0.037	-0.049	19.387	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	125	ALA	0	0.000	0.008	19.238	-0.032	-0.032	0.000	0.000	0.000	0.000
103	A	126	LEU	0	-0.008	-0.019	13.627	-0.082	-0.082	0.000	0.000	0.000	0.000
104	A	127	LEU	0	0.000	0.000	14.975	-0.098	-0.098	0.000	0.000	0.000	0.000
105	A	128	ASP	-1	-0.779	-0.865	16.672	-0.538	-0.538	0.000	0.000	0.000	0.000
106	A	129	LEU	0	0.011	0.009	12.766	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	130	LEU	0	-0.030	-0.012	10.848	-0.179	-0.179	0.000	0.000	0.000	0.000
108	A	131	GLY	0	0.060	0.019	12.990	-0.061	-0.061	0.000	0.000	0.000	0.000
109	A	132	GLN	0	-0.044	-0.039	14.644	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	133	HIS	0	-0.029	-0.010	6.616	0.001	0.001	0.000	0.000	0.000	0.000
111	A	134	LEU	0	-0.076	-0.046	10.106	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	135	GLN	0	-0.051	-0.026	12.624	0.143	0.143	0.000	0.000	0.000	0.000
113	A	136	VAL	0	-0.035	-0.022	15.690	0.084	0.084	0.000	0.000	0.000	0.000
114	A	137	PRO	0	0.061	0.055	18.113	-0.050	-0.050	0.000	0.000	0.000	0.000
115	A	138	VAL	0	0.010	-0.016	19.543	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	139	ALA	0	-0.006	0.004	20.964	0.006	0.006	0.000	0.000	0.000	0.000
117	A	140	ALA	0	-0.042	-0.022	19.597	0.025	0.025	0.000	0.000	0.000	0.000
118	A	141	LEU	0	-0.043	-0.010	15.588	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	142	LEU	0	-0.036	-0.012	19.254	0.008	0.008	0.000	0.000	0.000	0.000
120	A	143	GLY	0	-0.004	-0.003	22.515	0.011	0.011	0.000	0.000	0.000	0.000
121	A	144	GLU	-1	-0.906	-0.948	23.324	-0.122	-0.122	0.000	0.000	0.000	0.000
122	A	145	GLY	0	0.000	0.012	23.151	0.004	0.004	0.000	0.000	0.000	0.000
123	A	146	GLN	0	-0.057	-0.036	23.941	0.017	0.017	0.000	0.000	0.000	0.000
124	A	147	GLN	0	-0.027	-0.010	26.283	0.021	0.021	0.000	0.000	0.000	0.000
125	A	148	ARG	1	0.789	0.880	29.670	0.145	0.145	0.000	0.000	0.000	0.000
126	A	149	ASP	-1	-0.804	-0.907	29.982	-0.179	-0.179	0.000	0.000	0.000	0.000
127	A	150	ALA	0	-0.035	-0.001	31.840	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	151	VAL	0	-0.024	-0.006	31.949	0.004	0.004	0.000	0.000	0.000	0.000
129	A	152	GLU	-1	-0.786	-0.866	35.014	-0.096	-0.096	0.000	0.000	0.000	0.000
130	A	153	MET	0	-0.097	-0.054	34.000	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	154	LEU	0	0.001	0.016	39.506	0.004	0.004	0.000	0.000	0.000	0.000
132	A	155	GLY	0	0.013	-0.004	42.331	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	156	TYR	0	-0.091	-0.067	41.776	0.002	0.002	0.000	0.000	0.000	0.000
134	A	157	LEU	0	0.050	0.016	45.071	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	158	PHE	0	-0.005	-0.006	44.647	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	159	TYR	0	0.075	0.048	50.200	0.001	0.001	0.000	0.000	0.000	0.000
137	A	160	VAL	0	-0.013	-0.004	51.055	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	161	GLY	0	0.088	0.051	53.557	0.003	0.003	0.000	0.000	0.000	0.000
139	A	162	ASP	-1	-0.783	-0.884	55.660	-0.059	-0.059	0.000	0.000	0.000	0.000
140	A	163	ARG	1	0.932	0.961	53.083	0.069	0.069	0.000	0.000	0.000	0.000
141	A	164	ASN	0	-0.099	-0.059	55.726	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	165	LYS	1	0.749	0.881	59.012	0.054	0.054	0.000	0.000	0.000	0.000
143	A	166	THR	0	-0.061	-0.029	55.438	0.000	0.000	0.000	0.000	0.000	0.000
144	A	167	ASP	-1	-0.891	-0.945	57.183	-0.054	-0.054	0.000	0.000	0.000	0.000
145	A	168	LEU	0	-0.042	-0.038	51.285	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	169	GLY	0	-0.018	0.010	51.732	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	170	TYR	0	-0.045	-0.057	49.270	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	171	ARG	1	0.793	0.878	43.874	0.101	0.101	0.000	0.000	0.000	0.000
149	A	172	SER	0	-0.029	-0.027	49.703	0.003	0.003	0.000	0.000	0.000	0.000
150	A	173	GLU	-1	-0.829	-0.909	47.014	-0.097	-0.097	0.000	0.000	0.000	0.000
151	A	174	HIS	0	-0.005	-0.016	51.452	0.001	0.001	0.000	0.000	0.000	0.000
152	A	175	GLU	-1	-0.938	-0.950	50.934	-0.076	-0.076	0.000	0.000	0.000	0.000
153	A	176	ALA	0	0.017	0.015	50.340	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	177	ASP	-1	-0.849	-0.899	47.260	-0.090	-0.090	0.000	0.000	0.000	0.000
155	A	178	ASN	0	-0.071	-0.063	47.207	0.001	0.001	0.000	0.000	0.000	0.000
156	A	179	GLU	-1	-0.734	-0.876	50.722	-0.069	-0.069	0.000	0.000	0.000	0.000
157	A	180	TRP	0	-0.007	0.013	45.201	0.002	0.002	0.000	0.000	0.000	0.000
158	A	181	PHE	0	-0.020	-0.026	43.096	0.001	0.001	0.000	0.000	0.000	0.000
159	A	182	ARG	1	0.810	0.890	48.877	0.073	0.073	0.000	0.000	0.000	0.000
160	A	183	LEU	0	0.023	-0.003	52.544	0.002	0.002	0.000	0.000	0.000	0.000
161	A	184	ARG	1	0.797	0.914	43.485	0.105	0.105	0.000	0.000	0.000	0.000
162	A	185	ASN	0	-0.056	-0.022	48.909	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	186	LYS	1	0.832	0.912	51.916	0.071	0.071	0.000	0.000	0.000	0.000
164	A	187	GLU	-1	-0.824	-0.917	55.254	-0.055	-0.055	0.000	0.000	0.000	0.000
165	A	188	ALA	0	-0.036	-0.012	55.023	0.001	0.001	0.000	0.000	0.000	0.000
166	A	189	LEU	0	0.006	-0.017	56.606	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	190	THR	0	-0.036	-0.046	59.219	0.001	0.001	0.000	0.000	0.000	0.000
168	A	191	PRO	0	0.100	0.043	58.939	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	192	GLU	-1	-0.783	-0.861	58.722	-0.051	-0.051	0.000	0.000	0.000	0.000
170	A	193	SER	0	-0.031	0.002	58.170	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	194	VAL	0	0.035	0.015	53.805	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	195	VAL	0	-0.022	-0.016	54.657	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	196	ALA	0	0.017	0.014	55.521	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	197	LEU	0	-0.072	-0.044	51.219	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	198	ALA	0	0.002	-0.003	51.031	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	199	GLU	-1	-0.828	-0.907	51.140	-0.063	-0.063	0.000	0.000	0.000	0.000
177	A	200	ALA	0	0.025	0.014	51.564	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	201	ALA	0	0.000	-0.001	46.856	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	202	TYR	0	-0.057	-0.017	47.005	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	203	ASP	-1	-0.842	-0.920	48.192	-0.076	-0.076	0.000	0.000	0.000	0.000
181	A	204	ARG	1	0.764	0.893	42.608	0.105	0.105	0.000	0.000	0.000	0.000
182	A	205	TYR	0	-0.116	-0.106	41.731	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	206	GLY	0	-0.009	0.004	43.621	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	207	PHE	0	-0.051	-0.040	41.477	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	208	LYS	1	0.990	1.001	44.410	0.092	0.092	0.000	0.000	0.000	0.000
186	A	209	ASP	-1	-0.804	-0.880	44.490	-0.086	-0.086	0.000	0.000	0.000	0.000
187	A	210	PHE	0	0.019	-0.006	46.084	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	211	LYS	1	0.772	0.884	42.551	0.094	0.094	0.000	0.000	0.000	0.000
189	A	212	LEU	0	-0.023	-0.007	47.791	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	213	LYS	1	0.760	0.874	45.786	0.082	0.082	0.000	0.000	0.000	0.000
191	A	214	GLY	0	-0.023	-0.010	49.444	0.002	0.002	0.000	0.000	0.000	0.000
192	A	215	GLY	0	-0.044	-0.040	51.779	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	216	VAL	0	-0.134	-0.066	53.115	0.000	0.000	0.000	0.000	0.000	0.000
194	A	217	LEU	0	-0.035	-0.017	55.682	0.002	0.002	0.000	0.000	0.000	0.000
195	A	218	ARG	1	0.842	0.922	58.791	0.040	0.040	0.000	0.000	0.000	0.000
196	A	219	GLY	0	0.059	0.022	58.945	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	220	GLU	-1	-0.805	-0.914	59.914	-0.043	-0.043	0.000	0.000	0.000	0.000
198	A	221	ASP	-1	-0.862	-0.942	60.945	-0.046	-0.046	0.000	0.000	0.000	0.000
199	A	222	GLU	-1	-0.780	-0.872	55.714	-0.060	-0.060	0.000	0.000	0.000	0.000
200	A	223	ILE	0	0.006	0.002	57.394	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	224	ALA	0	-0.003	0.018	59.220	0.000	0.000	0.000	0.000	0.000	0.000
202	A	225	ALA	0	0.002	0.000	56.924	0.000	0.000	0.000	0.000	0.000	0.000
203	A	226	VAL	0	0.009	0.000	53.589	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	227	THR	0	-0.013	-0.027	56.201	0.000	0.000	0.000	0.000	0.000	0.000
205	A	228	ALA	0	0.041	0.034	59.343	0.000	0.000	0.000	0.000	0.000	0.000
206	A	229	LEU	0	-0.052	-0.032	52.763	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	230	SER	0	-0.023	-0.008	55.836	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	231	GLU	-1	-0.927	-0.973	56.906	-0.047	-0.047	0.000	0.000	0.000	0.000
209	A	232	ARG	1	0.746	0.872	56.488	0.061	0.061	0.000	0.000	0.000	0.000
210	A	233	PHE	0	-0.086	-0.059	53.255	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	234	PRO	0	0.072	0.036	54.348	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	235	ASP	-1	-0.958	-0.965	52.262	-0.060	-0.060	0.000	0.000	0.000	0.000
213	A	236	ALA	0	-0.093	-0.038	50.042	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	237	ARG	1	0.733	0.833	43.330	0.089	0.089	0.000	0.000	0.000	0.000
215	A	238	ILE	0	0.050	0.033	48.933	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	239	THR	0	-0.019	-0.009	47.088	0.001	0.001	0.000	0.000	0.000	0.000
217	A	240	LEU	0	0.054	0.022	49.972	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	241	ASP	-1	-0.803	-0.906	46.038	-0.080	-0.080	0.000	0.000	0.000	0.000
219	A	242	PRO	0	0.016	0.019	49.263	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	243	ASN	0	0.008	0.011	46.728	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	244	GLY	0	0.012	0.002	49.064	0.000	0.000	0.000	0.000	0.000	0.000
222	A	245	ALA	0	-0.082	-0.029	50.937	0.002	0.002	0.000	0.000	0.000	0.000
223	A	246	TRP	0	0.016	0.018	54.157	0.002	0.002	0.000	0.000	0.000	0.000
224	A	247	SER	0	0.010	0.009	55.926	0.000	0.000	0.000	0.000	0.000	0.000
225	A	248	LEU	0	0.022	0.002	56.254	0.000	0.000	0.000	0.000	0.000	0.000
226	A	249	LYS	1	0.833	0.876	58.271	0.037	0.037	0.000	0.000	0.000	0.000
227	A	250	GLU	-1	-0.838	-0.923	60.211	-0.043	-0.043	0.000	0.000	0.000	0.000
228	A	251	ALA	0	0.010	0.016	56.176	0.000	0.000	0.000	0.000	0.000	0.000
229	A	252	VAL	0	-0.024	-0.024	58.140	0.000	0.000	0.000	0.000	0.000	0.000
230	A	253	ALA	0	-0.048	-0.019	59.817	0.000	0.000	0.000	0.000	0.000	0.000
231	A	254	LEU	0	-0.001	0.005	59.543	0.001	0.001	0.000	0.000	0.000	0.000
232	A	255	CYS	0	-0.059	-0.031	56.570	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	256	ARG	1	0.819	0.916	58.716	0.037	0.037	0.000	0.000	0.000	0.000
234	A	257	ASP	-1	-0.915	-0.966	61.063	-0.037	-0.037	0.000	0.000	0.000	0.000
235	A	258	GLN	0	-0.006	-0.007	57.983	0.001	0.001	0.000	0.000	0.000	0.000
236	A	259	HIS	0	-0.026	-0.018	56.450	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	260	HIS	0	-0.032	0.003	56.283	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	261	VAL	0	-0.032	-0.004	56.368	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	262	LEU	0	-0.045	-0.018	52.615	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	263	ALA	0	0.003	0.011	49.074	0.001	0.001	0.000	0.000	0.000	0.000
241	A	264	TYR	0	-0.008	-0.032	43.709	0.000	0.000	0.000	0.000	0.000	0.000
242	A	265	ALA	0	0.021	0.013	50.037	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	266	GLU	-1	-0.788	-0.901	43.765	-0.088	-0.088	0.000	0.000	0.000	0.000
244	A	267	ASP	-1	-0.684	-0.842	45.453	-0.071	-0.071	0.000	0.000	0.000	0.000
245	A	268	PRO	0	0.041	0.018	48.786	0.001	0.001	0.000	0.000	0.000	0.000
246	A	269	CYS	0	-0.023	0.011	51.783	0.003	0.003	0.000	0.000	0.000	0.000
247	A	270	GLY	0	0.083	0.018	50.791	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	271	ALA	0	-0.075	-0.035	50.532	0.002	0.002	0.000	0.000	0.000	0.000
249	A	272	GLU	-1	-0.720	-0.840	52.401	-0.040	-0.040	0.000	0.000	0.000	0.000
250	A	273	ASN	0	-0.065	-0.040	56.140	0.002	0.002	0.000	0.000	0.000	0.000
251	A	274	GLY	0	0.008	0.010	56.210	0.001	0.001	0.000	0.000	0.000	0.000
252	A	275	TYR	0	-0.009	0.017	54.264	0.000	0.000	0.000	0.000	0.000	0.000
253	A	276	SER	0	-0.053	-0.077	48.655	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	277	GLY	0	0.027	-0.007	48.776	0.000	0.000	0.000	0.000	0.000	0.000
255	A	278	ARG	1	0.858	0.922	43.948	0.056	0.056	0.000	0.000	0.000	0.000
256	A	279	GLU	-1	-0.808	-0.859	48.317	-0.039	-0.039	0.000	0.000	0.000	0.000
257	A	280	VAL	0	0.037	0.028	51.668	0.001	0.001	0.000	0.000	0.000	0.000
258	A	281	MET	0	0.011	0.008	47.808	0.001	0.001	0.000	0.000	0.000	0.000
259	A	282	ALA	0	-0.008	0.009	50.615	0.000	0.000	0.000	0.000	0.000	0.000
260	A	283	GLU	-1	-0.952	-0.970	51.925	-0.035	-0.035	0.000	0.000	0.000	0.000
261	A	284	PHE	0	0.028	-0.006	52.748	0.001	0.001	0.000	0.000	0.000	0.000
262	A	285	ARG	1	0.799	0.888	48.678	0.054	0.054	0.000	0.000	0.000	0.000
263	A	286	ARG	1	0.933	0.960	53.391	0.038	0.038	0.000	0.000	0.000	0.000
264	A	287	SER	0	-0.035	-0.005	55.888	0.002	0.002	0.000	0.000	0.000	0.000
265	A	288	THR	0	0.026	0.004	55.835	0.001	0.001	0.000	0.000	0.000	0.000
266	A	289	GLY	0	0.004	0.012	55.822	0.001	0.001	0.000	0.000	0.000	0.000
267	A	290	LEU	0	0.001	0.009	53.363	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	291	ARG	1	0.865	0.935	47.911	0.057	0.057	0.000	0.000	0.000	0.000
269	A	292	THR	0	0.004	-0.014	48.360	0.000	0.000	0.000	0.000	0.000	0.000
270	A	293	ALA	0	0.027	0.012	44.133	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	294	THR	0	-0.078	-0.081	42.520	0.002	0.002	0.000	0.000	0.000	0.000
272	A	295	ASN	0	-0.075	-0.059	40.252	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	296	MET	0	-0.071	-0.013	41.194	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	297	ILE	0	-0.005	0.014	43.506	0.002	0.002	0.000	0.000	0.000	0.000
275	A	298	ALA	0	0.017	-0.014	40.315	0.004	0.004	0.000	0.000	0.000	0.000
276	A	299	THR	0	0.020	0.012	37.886	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	300	ASP	-1	-0.864	-0.898	35.501	-0.084	-0.084	0.000	0.000	0.000	0.000
278	A	301	TRP	0	0.040	-0.003	30.522	0.006	0.006	0.000	0.000	0.000	0.000
279	A	302	ARG	1	0.953	0.973	35.471	0.056	0.056	0.000	0.000	0.000	0.000
280	A	303	GLN	0	-0.053	-0.038	38.372	0.007	0.007	0.000	0.000	0.000	0.000
281	A	304	MET	0	0.054	0.040	36.675	0.005	0.005	0.000	0.000	0.000	0.000
282	A	305	GLY	0	0.007	0.011	39.235	0.003	0.003	0.000	0.000	0.000	0.000
283	A	306	HIS	0	-0.019	-0.022	40.577	0.004	0.004	0.000	0.000	0.000	0.000
284	A	307	ALA	0	0.036	0.016	42.621	0.002	0.002	0.000	0.000	0.000	0.000
285	A	308	ILE	0	-0.013	0.011	40.095	0.001	0.001	0.000	0.000	0.000	0.000
286	A	309	GLN	0	-0.047	-0.028	43.390	0.004	0.004	0.000	0.000	0.000	0.000
287	A	310	LEU	0	-0.032	-0.009	46.160	0.002	0.002	0.000	0.000	0.000	0.000
288	A	311	GLN	0	-0.051	-0.018	46.892	0.001	0.001	0.000	0.000	0.000	0.000
289	A	312	SER	0	-0.002	-0.028	46.324	0.000	0.000	0.000	0.000	0.000	0.000
290	A	313	VAL	0	-0.038	-0.020	43.323	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	314	ASP	-1	-0.779	-0.844	45.371	-0.056	-0.056	0.000	0.000	0.000	0.000
292	A	315	ILE	0	0.007	0.001	41.430	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	316	PRO	0	-0.033	0.004	38.594	0.001	0.001	0.000	0.000	0.000	0.000
294	A	317	LEU	0	-0.042	-0.009	38.337	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	318	ALA	0	0.043	0.014	33.719	0.001	0.001	0.000	0.000	0.000	0.000
296	A	319	ASP	-1	-0.777	-0.865	33.090	-0.162	-0.162	0.000	0.000	0.000	0.000
297	A	320	PRO	0	0.054	0.028	28.383	0.002	0.002	0.000	0.000	0.000	0.000
298	A	321	HIS	1	0.748	0.864	28.902	0.177	0.177	0.000	0.000	0.000	0.000
299	A	322	PHE	0	-0.068	-0.048	30.679	0.001	0.001	0.000	0.000	0.000	0.000
300	A	323	TRP	0	0.024	0.059	30.719	0.006	0.006	0.000	0.000	0.000	0.000
301	A	324	THR	0	-0.091	-0.067	24.522	0.000	0.000	0.000	0.000	0.000	0.000
302	A	325	MET	0	0.041	-0.005	22.321	0.012	0.012	0.000	0.000	0.000	0.000
303	A	326	GLN	0	-0.019	-0.010	20.300	0.009	0.009	0.000	0.000	0.000	0.000
304	A	327	GLY	0	-0.087	-0.041	24.840	0.017	0.017	0.000	0.000	0.000	0.000
305	A	328	SER	0	0.027	-0.013	27.985	0.013	0.013	0.000	0.000	0.000	0.000
306	A	329	VAL	0	0.057	0.029	26.469	0.009	0.009	0.000	0.000	0.000	0.000
307	A	330	ARG	1	0.950	0.992	26.648	0.129	0.129	0.000	0.000	0.000	0.000
308	A	331	VAL	0	-0.008	0.011	29.831	0.011	0.011	0.000	0.000	0.000	0.000
309	A	332	ALA	0	0.029	0.012	31.622	0.008	0.008	0.000	0.000	0.000	0.000
310	A	333	GLN	0	-0.035	-0.043	27.215	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	334	MET	0	0.013	0.018	32.472	0.008	0.008	0.000	0.000	0.000	0.000
312	A	335	CYS	0	-0.107	-0.055	35.002	0.007	0.007	0.000	0.000	0.000	0.000
313	A	336	ASN	0	-0.042	-0.021	34.789	0.006	0.006	0.000	0.000	0.000	0.000
314	A	337	GLU	-1	-0.846	-0.928	33.264	-0.084	-0.084	0.000	0.000	0.000	0.000
315	A	338	TRP	0	-0.104	-0.069	37.419	0.006	0.006	0.000	0.000	0.000	0.000
316	A	339	GLY	0	-0.008	0.013	40.438	0.004	0.004	0.000	0.000	0.000	0.000
317	A	340	LEU	0	-0.071	-0.012	40.527	0.001	0.001	0.000	0.000	0.000	0.000
318	A	341	THR	0	-0.062	-0.047	40.062	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	342	TRP	0	0.081	0.039	32.205	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	343	GLY	0	0.075	0.023	37.495	0.001	0.001	0.000	0.000	0.000	0.000
321	A	344	SER	0	-0.014	-0.006	33.704	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	345	HIS	1	0.990	0.995	36.134	0.106	0.106	0.000	0.000	0.000	0.000
323	A	346	SER	0	-0.007	0.008	36.181	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	347	ASN	0	-0.055	-0.038	36.805	0.013	0.013	0.000	0.000	0.000	0.000
325	A	348	ASN	0	0.008	-0.017	37.533	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	349	HIS	0	-0.103	-0.055	33.844	0.001	0.001	0.000	0.000	0.000	0.000
327	A	350	PHE	0	0.017	-0.015	32.821	0.004	0.004	0.000	0.000	0.000	0.000
328	A	351	ASP	-1	-0.642	-0.812	31.137	-0.212	-0.212	0.000	0.000	0.000	0.000
329	A	352	ILE	0	0.062	0.034	25.967	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	353	SER	0	0.014	-0.014	28.087	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	354	LEU	0	0.026	0.036	30.120	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	355	ALA	0	0.058	0.038	26.722	0.006	0.006	0.000	0.000	0.000	0.000
333	A	356	MET	0	-0.072	-0.009	25.065	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	357	PHE	0	-0.026	-0.031	27.115	0.003	0.003	0.000	0.000	0.000	0.000
335	A	358	THR	0	-0.033	-0.025	29.096	0.010	0.010	0.000	0.000	0.000	0.000
336	A	359	HIS	0	0.037	-0.011	24.631	0.011	0.011	0.000	0.000	0.000	0.000
337	A	360	VAL	0	0.003	0.010	26.531	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	361	ALA	0	0.000	-0.002	27.976	0.010	0.010	0.000	0.000	0.000	0.000
339	A	362	ALA	0	0.006	-0.003	27.707	0.011	0.011	0.000	0.000	0.000	0.000
340	A	363	ALA	0	0.002	0.007	25.763	0.001	0.001	0.000	0.000	0.000	0.000
341	A	364	ALA	0	-0.033	-0.001	27.724	0.010	0.010	0.000	0.000	0.000	0.000
342	A	365	PRO	0	0.048	0.040	30.462	0.001	0.001	0.000	0.000	0.000	0.000
343	A	366	GLY	0	0.045	0.020	32.566	0.005	0.005	0.000	0.000	0.000	0.000
344	A	367	ASN	0	-0.054	-0.020	36.204	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	368	ILE	0	-0.003	0.006	34.343	0.002	0.002	0.000	0.000	0.000	0.000
346	A	369	THR	0	0.006	0.001	38.162	0.005	0.005	0.000	0.000	0.000	0.000
347	A	370	ALA	0	-0.002	0.010	38.817	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	371	ILE	0	-0.052	-0.024	34.058	0.003	0.003	0.000	0.000	0.000	0.000
349	A	372	ASP	-1	-0.761	-0.874	38.328	-0.104	-0.104	0.000	0.000	0.000	0.000
350	A	373	THR	0	0.002	-0.010	36.751	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	374	HIS	1	0.861	0.929	38.397	0.118	0.118	0.000	0.000	0.000	0.000
352	A	375	TRP	0	0.059	0.024	35.584	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	376	ILE	0	0.031	0.037	39.308	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	377	TRP	0	0.010	0.014	42.402	0.003	0.003	0.000	0.000	0.000	0.000
355	A	378	GLN	0	-0.043	-0.023	38.795	0.002	0.002	0.000	0.000	0.000	0.000
356	A	379	ASP	-1	-0.787	-0.847	39.366	-0.128	-0.128	0.000	0.000	0.000	0.000
357	A	380	GLY	0	0.089	0.051	39.353	0.008	0.008	0.000	0.000	0.000	0.000
358	A	381	GLN	0	-0.097	-0.026	38.051	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	382	ARG	1	0.814	0.873	32.728	0.174	0.174	0.000	0.000	0.000	0.000
360	A	383	LEU	0	-0.060	-0.046	30.068	0.002	0.002	0.000	0.000	0.000	0.000
361	A	384	THR	0	-0.066	-0.056	27.836	-0.019	-0.019	0.000	0.000	0.000	0.000
362	A	385	LYS	1	0.822	0.900	25.456	0.307	0.307	0.000	0.000	0.000	0.000
363	A	386	GLU	-1	-0.900	-0.947	29.858	-0.163	-0.163	0.000	0.000	0.000	0.000
364	A	387	PRO	0	-0.013	0.020	30.665	-0.011	-0.011	0.000	0.000	0.000	0.000
365	A	388	LEU	0	0.000	0.008	28.969	0.006	0.006	0.000	0.000	0.000	0.000
366	A	389	GLN	0	0.007	-0.020	32.852	0.019	0.019	0.000	0.000	0.000	0.000
367	A	390	ILE	0	-0.028	-0.003	36.309	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	391	LYS	1	0.916	0.954	38.776	0.136	0.136	0.000	0.000	0.000	0.000
369	A	392	GLY	0	-0.016	0.009	40.739	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	393	GLY	0	0.028	0.013	41.991	0.003	0.003	0.000	0.000	0.000	0.000
371	A	394	LEU	0	-0.025	-0.015	37.606	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	395	VAL	0	-0.012	-0.010	32.488	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	396	GLU	-1	-0.936	-0.950	31.403	-0.190	-0.190	0.000	0.000	0.000	0.000
374	A	397	VAL	0	0.000	-0.026	27.204	-0.012	-0.012	0.000	0.000	0.000	0.000
375	A	398	PRO	0	0.022	0.024	26.126	0.002	0.002	0.000	0.000	0.000	0.000
376	A	399	LYS	1	0.781	0.890	24.698	0.180	0.180	0.000	0.000	0.000	0.000
377	A	400	LYS	1	0.892	0.930	21.870	0.352	0.352	0.000	0.000	0.000	0.000
378	A	401	PRO	0	0.000	0.004	17.216	0.019	0.019	0.000	0.000	0.000	0.000
379	A	402	GLY	0	0.004	0.005	18.260	0.007	0.007	0.000	0.000	0.000	0.000
380	A	403	LEU	0	-0.023	-0.027	19.081	0.051	0.051	0.000	0.000	0.000	0.000
381	A	404	GLY	0	-0.015	0.012	21.930	0.038	0.038	0.000	0.000	0.000	0.000
382	A	405	VAL	0	-0.013	-0.006	23.282	0.031	0.031	0.000	0.000	0.000	0.000
383	A	406	GLU	-1	-0.767	-0.877	23.145	-0.361	-0.361	0.000	0.000	0.000	0.000
384	A	407	LEU	0	-0.011	0.005	23.815	0.028	0.028	0.000	0.000	0.000	0.000
385	A	408	ASP	-1	-0.774	-0.900	26.661	-0.202	-0.202	0.000	0.000	0.000	0.000
386	A	409	TRP	0	0.045	0.014	22.013	0.011	0.011	0.000	0.000	0.000	0.000
387	A	410	ASP	-1	-0.754	-0.837	29.284	-0.144	-0.144	0.000	0.000	0.000	0.000
388	A	411	ALA	0	0.048	0.035	32.656	0.007	0.007	0.000	0.000	0.000	0.000
389	A	412	LEU	0	-0.063	-0.014	27.182	0.005	0.005	0.000	0.000	0.000	0.000
390	A	413	MET	0	-0.052	-0.056	28.769	0.010	0.010	0.000	0.000	0.000	0.000
391	A	414	LYS	1	0.786	0.876	32.634	0.152	0.152	0.000	0.000	0.000	0.000
392	A	415	ALA	0	0.047	0.013	33.985	0.009	0.009	0.000	0.000	0.000	0.000
393	A	416	HIS	0	-0.053	-0.034	32.683	0.008	0.008	0.000	0.000	0.000	0.000
394	A	417	GLU	-1	-0.825	-0.891	34.813	-0.118	-0.118	0.000	0.000	0.000	0.000
395	A	418	VAL	0	0.036	0.011	37.788	0.008	0.008	0.000	0.000	0.000	0.000
396	A	419	TYR	0	-0.033	-0.015	35.740	0.005	0.005	0.000	0.000	0.000	0.000
397	A	420	LYS	1	0.813	0.876	35.625	0.133	0.133	0.000	0.000	0.000	0.000
398	A	421	SER	0	-0.122	-0.033	39.511	0.006	0.006	0.000	0.000	0.000	0.000
399	A	422	MET	0	-0.043	-0.013	40.313	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:GLY)