FMO DATABASE

FMODB ID: 5N92Z

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:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	399
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6911067.734799
FMO2-HF: Nuclear repulsion	6757066.423461
FMO2-HF: Total energy	-154001.311338
FMO2-MP2: Total energy	-154451.275649

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.
-0.372	1.032	-0.005	-0.732	-0.667	0.004

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 : 0.043 / q_NPA : 0.020

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	0.043	0.036	3.850	-0.365	1.039	-0.005	-0.732	-0.667	0.004
4	A	15	VAL	0	-0.005	0.000	5.828	0.642	0.642	0.000	0.000	0.000	0.000
5	A	16	ILE	0	0.010	0.010	8.227	0.036	0.036	0.000	0.000	0.000	0.000
6	A	17	THR	0	-0.013	-0.012	11.206	0.128	0.128	0.000	0.000	0.000	0.000
7	A	18	ASP	-1	-0.792	-0.901	13.691	-0.220	-0.220	0.000	0.000	0.000	0.000
8	A	19	LEU	0	0.009	0.015	17.242	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	20	LYS	1	0.814	0.898	19.779	0.334	0.334	0.000	0.000	0.000	0.000
10	A	21	VAL	0	0.026	0.009	23.385	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	22	VAL	0	-0.010	-0.004	26.131	0.013	0.013	0.000	0.000	0.000	0.000
12	A	23	PRO	0	0.003	0.010	29.069	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	24	VAL	0	-0.008	0.002	31.647	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	25	ALA	0	-0.007	-0.008	34.304	0.004	0.004	0.000	0.000	0.000	0.000
15	A	26	GLY	0	0.011	0.008	37.816	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	27	HIS	0	0.028	0.002	39.813	0.006	0.006	0.000	0.000	0.000	0.000
17	A	28	ASP	-1	-0.760	-0.871	42.463	-0.104	-0.104	0.000	0.000	0.000	0.000
18	A	29	SER	0	0.029	0.009	44.651	0.002	0.002	0.000	0.000	0.000	0.000
19	A	30	MET	0	-0.035	0.020	47.936	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	31	LEU	0	-0.026	-0.010	45.445	0.003	0.003	0.000	0.000	0.000	0.000
21	A	32	LEU	0	-0.015	-0.006	49.501	0.001	0.001	0.000	0.000	0.000	0.000
22	A	33	ASN	0	0.023	-0.014	46.909	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	34	LEU	0	0.058	0.040	48.865	0.002	0.002	0.000	0.000	0.000	0.000
24	A	35	SER	0	-0.055	-0.026	48.621	0.002	0.002	0.000	0.000	0.000	0.000
25	A	36	GLY	0	-0.013	-0.003	50.841	0.001	0.001	0.000	0.000	0.000	0.000
26	A	37	ALA	0	-0.009	-0.009	50.791	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	38	HIS	0	-0.064	-0.027	44.091	0.001	0.001	0.000	0.000	0.000	0.000
28	A	39	GLY	0	0.034	0.031	46.259	0.003	0.003	0.000	0.000	0.000	0.000
29	A	40	PRO	0	0.008	0.005	46.579	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	41	LEU	0	0.005	-0.004	42.279	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	42	PHE	0	-0.037	-0.007	36.537	0.003	0.003	0.000	0.000	0.000	0.000
32	A	43	THR	0	0.032	0.000	35.808	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	44	ARG	1	0.762	0.875	32.196	0.158	0.158	0.000	0.000	0.000	0.000
34	A	45	ASN	0	-0.028	-0.030	29.085	0.001	0.001	0.000	0.000	0.000	0.000
35	A	46	ILE	0	-0.005	0.008	25.816	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	47	LEU	0	-0.024	-0.009	20.659	0.011	0.011	0.000	0.000	0.000	0.000
37	A	48	ILE	0	0.015	0.002	20.447	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	49	LEU	0	-0.015	-0.001	15.886	0.024	0.024	0.000	0.000	0.000	0.000
39	A	50	THR	0	0.041	0.016	15.065	0.003	0.003	0.000	0.000	0.000	0.000
40	A	51	ASP	-1	-0.736	-0.884	10.419	-1.548	-1.548	0.000	0.000	0.000	0.000
41	A	52	SER	0	-0.009	-0.020	6.578	0.071	0.071	0.000	0.000	0.000	0.000
42	A	53	SER	0	-0.082	-0.030	8.378	-0.217	-0.217	0.000	0.000	0.000	0.000
43	A	54	GLY	0	-0.037	-0.007	9.706	0.169	0.169	0.000	0.000	0.000	0.000
44	A	55	HIS	0	-0.006	0.018	10.772	0.279	0.279	0.000	0.000	0.000	0.000
45	A	56	VAL	0	-0.013	-0.029	14.411	0.024	0.024	0.000	0.000	0.000	0.000
46	A	57	GLY	0	0.017	0.035	17.412	0.017	0.017	0.000	0.000	0.000	0.000
47	A	58	VAL	0	-0.043	-0.034	18.583	0.029	0.029	0.000	0.000	0.000	0.000
48	A	59	GLY	0	0.051	0.031	21.804	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	60	GLU	-1	-0.763	-0.859	24.196	-0.180	-0.180	0.000	0.000	0.000	0.000
50	A	61	VAL	0	-0.021	-0.011	27.299	0.006	0.006	0.000	0.000	0.000	0.000
51	A	62	PRO	0	0.003	-0.006	30.047	0.003	0.003	0.000	0.000	0.000	0.000
52	A	63	GLY	0	0.071	0.051	32.568	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	64	GLY	0	0.019	0.000	34.629	0.007	0.007	0.000	0.000	0.000	0.000
54	A	65	GLU	-1	-0.743	-0.854	33.414	-0.126	-0.126	0.000	0.000	0.000	0.000
55	A	66	GLY	0	0.017	0.020	32.780	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	67	ILE	0	-0.019	-0.001	29.275	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	68	ARG	1	0.813	0.878	28.737	0.124	0.124	0.000	0.000	0.000	0.000
58	A	69	LYS	1	0.832	0.904	28.162	0.104	0.104	0.000	0.000	0.000	0.000
59	A	70	THR	0	0.000	-0.020	26.482	0.000	0.000	0.000	0.000	0.000	0.000
60	A	71	LEU	0	-0.026	-0.011	23.490	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	72	GLU	-1	-0.845	-0.897	23.472	-0.154	-0.154	0.000	0.000	0.000	0.000
62	A	73	ASP	-1	-0.821	-0.901	23.822	-0.117	-0.117	0.000	0.000	0.000	0.000
63	A	74	ALA	0	-0.007	-0.001	21.085	0.008	0.008	0.000	0.000	0.000	0.000
64	A	75	ARG	1	0.847	0.930	18.961	0.252	0.252	0.000	0.000	0.000	0.000
65	A	76	HIS	0	-0.035	-0.042	18.260	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	77	LEU	0	-0.032	0.002	17.968	0.018	0.018	0.000	0.000	0.000	0.000
67	A	78	LEU	0	0.005	0.005	14.742	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	79	ILE	0	0.010	0.009	13.251	-0.080	-0.080	0.000	0.000	0.000	0.000
69	A	80	ASN	0	-0.017	-0.009	10.365	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	81	GLN	0	-0.056	-0.010	9.737	0.178	0.178	0.000	0.000	0.000	0.000
71	A	82	SER	0	-0.004	-0.014	5.152	0.066	0.066	0.000	0.000	0.000	0.000
72	A	83	ILE	0	0.067	0.017	7.557	0.318	0.318	0.000	0.000	0.000	0.000
73	A	84	GLY	0	0.003	0.007	7.629	0.177	0.177	0.000	0.000	0.000	0.000
74	A	85	ASN	0	-0.036	-0.023	8.671	0.303	0.303	0.000	0.000	0.000	0.000
75	A	86	TYR	0	0.074	0.028	10.769	0.119	0.119	0.000	0.000	0.000	0.000
76	A	87	GLN	0	0.028	0.002	13.621	0.062	0.062	0.000	0.000	0.000	0.000
77	A	88	SER	0	-0.021	-0.002	13.970	0.040	0.040	0.000	0.000	0.000	0.000
78	A	89	LEU	0	-0.013	-0.009	11.549	0.040	0.040	0.000	0.000	0.000	0.000
79	A	90	LEU	0	0.024	0.016	15.801	0.029	0.029	0.000	0.000	0.000	0.000
80	A	91	ASN	0	0.006	0.011	18.640	0.011	0.011	0.000	0.000	0.000	0.000
81	A	92	LYS	1	0.842	0.922	15.068	0.142	0.142	0.000	0.000	0.000	0.000
82	A	93	VAL	0	-0.006	0.000	19.556	0.015	0.015	0.000	0.000	0.000	0.000
83	A	94	ARG	1	0.885	0.918	20.602	0.174	0.174	0.000	0.000	0.000	0.000
84	A	95	ASN	0	-0.044	-0.013	23.451	0.012	0.012	0.000	0.000	0.000	0.000
85	A	96	ALA	0	-0.031	-0.011	23.392	0.009	0.009	0.000	0.000	0.000	0.000
86	A	97	PHE	0	-0.010	-0.007	23.354	0.002	0.002	0.000	0.000	0.000	0.000
87	A	98	ALA	0	0.003	0.013	27.833	0.000	0.000	0.000	0.000	0.000	0.000
88	A	111	ASP	-1	-0.835	-0.921	35.098	-0.063	-0.063	0.000	0.000	0.000	0.000
89	A	112	LEU	0	0.039	0.000	31.423	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	113	ARG	1	0.939	0.973	32.019	0.085	0.085	0.000	0.000	0.000	0.000
91	A	114	ILE	0	-0.038	-0.020	30.402	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	115	ALA	0	0.061	0.041	28.440	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	116	VAL	0	0.002	0.002	27.288	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	117	HIS	1	0.861	0.937	27.434	0.119	0.119	0.000	0.000	0.000	0.000
95	A	118	ALA	0	0.049	0.022	25.332	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	119	VAL	0	-0.004	-0.008	22.763	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	120	THR	0	0.021	0.011	22.743	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	121	ALA	0	-0.025	-0.005	23.522	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	122	VAL	0	0.035	0.008	18.232	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	123	GLU	-1	-0.776	-0.866	18.760	-0.279	-0.279	0.000	0.000	0.000	0.000
101	A	124	SER	0	0.000	-0.030	19.355	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	125	ALA	0	0.002	0.009	18.842	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	126	LEU	0	-0.017	-0.021	13.358	-0.080	-0.080	0.000	0.000	0.000	0.000
104	A	127	LEU	0	0.005	0.000	14.776	-0.102	-0.102	0.000	0.000	0.000	0.000
105	A	128	ASP	-1	-0.766	-0.857	16.820	-0.537	-0.537	0.000	0.000	0.000	0.000
106	A	129	LEU	0	-0.016	-0.001	12.865	-0.040	-0.040	0.000	0.000	0.000	0.000
107	A	130	LEU	0	-0.039	-0.016	10.674	-0.173	-0.173	0.000	0.000	0.000	0.000
108	A	131	GLY	0	0.051	0.024	12.909	-0.054	-0.054	0.000	0.000	0.000	0.000
109	A	132	GLN	0	-0.040	-0.061	14.726	-0.036	-0.036	0.000	0.000	0.000	0.000
110	A	133	HIS	0	-0.015	-0.012	6.565	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	134	LEU	0	-0.070	-0.041	10.071	-0.063	-0.063	0.000	0.000	0.000	0.000
112	A	135	GLN	0	-0.048	-0.020	12.708	0.162	0.162	0.000	0.000	0.000	0.000
113	A	136	VAL	0	0.000	0.002	15.924	0.089	0.089	0.000	0.000	0.000	0.000
114	A	137	PRO	0	0.052	0.038	18.310	-0.041	-0.041	0.000	0.000	0.000	0.000
115	A	138	VAL	0	0.005	-0.013	19.440	0.000	0.000	0.000	0.000	0.000	0.000
116	A	139	ALA	0	0.011	0.007	20.863	0.011	0.011	0.000	0.000	0.000	0.000
117	A	140	ALA	0	-0.044	-0.019	19.644	0.027	0.027	0.000	0.000	0.000	0.000
118	A	141	LEU	0	-0.062	-0.027	15.558	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	142	LEU	0	-0.030	-0.020	19.101	0.010	0.010	0.000	0.000	0.000	0.000
120	A	143	GLY	0	0.002	-0.006	22.373	0.008	0.008	0.000	0.000	0.000	0.000
121	A	144	GLU	-1	-0.902	-0.939	23.324	-0.114	-0.114	0.000	0.000	0.000	0.000
122	A	145	GLY	0	-0.006	0.013	22.794	0.000	0.000	0.000	0.000	0.000	0.000
123	A	146	GLN	0	-0.067	-0.046	23.609	0.001	0.001	0.000	0.000	0.000	0.000
124	A	147	GLN	0	-0.022	-0.009	26.050	0.022	0.022	0.000	0.000	0.000	0.000
125	A	148	ARG	1	0.789	0.883	29.654	0.146	0.146	0.000	0.000	0.000	0.000
126	A	149	ASP	-1	-0.821	-0.908	30.103	-0.191	-0.191	0.000	0.000	0.000	0.000
127	A	150	ALA	0	-0.027	-0.012	31.677	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	151	VAL	0	-0.010	-0.007	31.851	0.004	0.004	0.000	0.000	0.000	0.000
129	A	152	GLU	-1	-0.784	-0.857	34.894	-0.098	-0.098	0.000	0.000	0.000	0.000
130	A	153	MET	0	-0.057	-0.038	33.793	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	154	LEU	0	-0.011	0.004	39.323	0.004	0.004	0.000	0.000	0.000	0.000
132	A	155	GLY	0	0.041	0.012	42.427	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	156	TYR	0	-0.086	-0.071	41.654	0.003	0.003	0.000	0.000	0.000	0.000
134	A	157	LEU	0	0.028	0.018	44.972	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	158	PHE	0	-0.023	-0.019	44.505	0.000	0.000	0.000	0.000	0.000	0.000
136	A	159	TYR	0	0.074	0.045	50.034	0.001	0.001	0.000	0.000	0.000	0.000
137	A	160	VAL	0	-0.026	-0.017	51.131	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	161	GLY	0	0.052	0.028	53.474	0.003	0.003	0.000	0.000	0.000	0.000
139	A	162	ASP	-1	-0.776	-0.889	55.131	-0.058	-0.058	0.000	0.000	0.000	0.000
140	A	163	ARG	1	0.890	0.938	52.806	0.070	0.070	0.000	0.000	0.000	0.000
141	A	164	ASN	0	-0.078	-0.040	55.446	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	165	LYS	1	0.715	0.856	58.656	0.053	0.053	0.000	0.000	0.000	0.000
143	A	166	THR	0	-0.047	-0.041	55.490	0.000	0.000	0.000	0.000	0.000	0.000
144	A	167	ASP	-1	-0.896	-0.944	57.071	-0.053	-0.053	0.000	0.000	0.000	0.000
145	A	168	LEU	0	-0.047	-0.028	51.430	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	169	GLY	0	-0.005	0.008	51.335	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	170	TYR	0	-0.049	-0.054	49.138	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	171	ARG	1	0.790	0.889	43.795	0.099	0.099	0.000	0.000	0.000	0.000
149	A	172	SER	0	-0.030	-0.040	49.659	0.003	0.003	0.000	0.000	0.000	0.000
150	A	173	GLU	-1	-0.817	-0.886	46.858	-0.097	-0.097	0.000	0.000	0.000	0.000
151	A	174	HIS	0	-0.008	-0.011	51.092	0.001	0.001	0.000	0.000	0.000	0.000
152	A	175	GLU	-1	-0.914	-0.945	51.222	-0.076	-0.076	0.000	0.000	0.000	0.000
153	A	176	ALA	0	-0.005	0.016	49.513	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	177	ASP	-1	-0.828	-0.908	47.406	-0.093	-0.093	0.000	0.000	0.000	0.000
155	A	178	ASN	0	-0.058	-0.046	46.939	0.003	0.003	0.000	0.000	0.000	0.000
156	A	179	GLU	-1	-0.780	-0.900	50.508	-0.069	-0.069	0.000	0.000	0.000	0.000
157	A	180	TRP	0	-0.001	0.008	45.080	0.003	0.003	0.000	0.000	0.000	0.000
158	A	181	PHE	0	-0.002	-0.008	43.172	0.001	0.001	0.000	0.000	0.000	0.000
159	A	182	ARG	1	0.804	0.901	48.991	0.076	0.076	0.000	0.000	0.000	0.000
160	A	183	LEU	0	0.011	0.001	52.677	0.002	0.002	0.000	0.000	0.000	0.000
161	A	184	ARG	1	0.778	0.882	43.228	0.105	0.105	0.000	0.000	0.000	0.000
162	A	185	ASN	0	-0.058	-0.022	48.680	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	186	LYS	1	0.890	0.934	52.137	0.069	0.069	0.000	0.000	0.000	0.000
164	A	187	GLU	-1	-0.798	-0.892	54.904	-0.054	-0.054	0.000	0.000	0.000	0.000
165	A	188	ALA	0	-0.010	-0.014	54.715	0.001	0.001	0.000	0.000	0.000	0.000
166	A	189	LEU	0	-0.002	-0.005	56.167	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	190	THR	0	-0.029	-0.032	58.882	0.001	0.001	0.000	0.000	0.000	0.000
168	A	191	PRO	0	0.061	0.022	58.983	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	192	GLU	-1	-0.789	-0.876	58.620	-0.051	-0.051	0.000	0.000	0.000	0.000
170	A	193	SER	0	-0.033	-0.006	58.045	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	194	VAL	0	0.005	-0.006	53.463	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	195	VAL	0	0.016	0.012	54.171	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	196	ALA	0	0.034	0.020	55.134	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	197	LEU	0	-0.076	-0.036	51.152	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	198	ALA	0	0.021	0.007	50.679	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	199	GLU	-1	-0.834	-0.898	51.017	-0.064	-0.064	0.000	0.000	0.000	0.000
177	A	200	ALA	0	0.020	0.016	51.586	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	201	ALA	0	-0.020	-0.012	47.059	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	202	TYR	0	-0.056	-0.030	47.046	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	203	ASP	-1	-0.885	-0.949	48.324	-0.077	-0.077	0.000	0.000	0.000	0.000
181	A	204	ARG	1	0.749	0.882	42.383	0.108	0.108	0.000	0.000	0.000	0.000
182	A	205	TYR	0	-0.052	-0.070	41.694	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	206	GLY	0	-0.019	-0.006	43.568	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	207	PHE	0	-0.056	-0.038	41.723	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	208	LYS	1	0.890	0.943	43.148	0.101	0.101	0.000	0.000	0.000	0.000
186	A	209	ASP	-1	-0.806	-0.889	44.325	-0.087	-0.087	0.000	0.000	0.000	0.000
187	A	210	PHE	0	0.007	-0.004	46.172	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	211	LYS	1	0.785	0.891	42.485	0.091	0.091	0.000	0.000	0.000	0.000
189	A	212	LEU	0	-0.011	0.006	47.780	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	213	LYS	1	0.735	0.868	45.761	0.077	0.077	0.000	0.000	0.000	0.000
191	A	214	GLY	0	0.009	0.002	49.587	0.002	0.002	0.000	0.000	0.000	0.000
192	A	215	GLY	0	-0.051	-0.052	51.685	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	216	VAL	0	-0.127	-0.055	52.656	0.000	0.000	0.000	0.000	0.000	0.000
194	A	217	LEU	0	-0.036	-0.017	55.422	0.002	0.002	0.000	0.000	0.000	0.000
195	A	218	ARG	1	0.836	0.911	58.692	0.038	0.038	0.000	0.000	0.000	0.000
196	A	219	GLY	0	0.053	0.018	59.016	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	220	GLU	-1	-0.812	-0.913	59.952	-0.040	-0.040	0.000	0.000	0.000	0.000
198	A	221	ASP	-1	-0.856	-0.931	60.981	-0.044	-0.044	0.000	0.000	0.000	0.000
199	A	222	GLU	-1	-0.779	-0.874	55.714	-0.057	-0.057	0.000	0.000	0.000	0.000
200	A	223	ILE	0	0.015	0.010	57.313	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	224	ALA	0	0.004	0.015	59.123	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	225	ALA	0	-0.015	-0.006	56.861	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	226	VAL	0	0.004	-0.008	53.447	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	227	THR	0	-0.039	-0.034	56.134	0.000	0.000	0.000	0.000	0.000	0.000
205	A	228	ALA	0	0.048	0.029	59.267	0.000	0.000	0.000	0.000	0.000	0.000
206	A	229	LEU	0	-0.049	-0.026	52.578	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	230	SER	0	-0.032	-0.015	55.758	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	231	GLU	-1	-0.930	-0.983	56.791	-0.046	-0.046	0.000	0.000	0.000	0.000
209	A	232	ARG	1	0.767	0.877	56.015	0.062	0.062	0.000	0.000	0.000	0.000
210	A	233	PHE	0	-0.064	-0.037	53.232	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	234	PRO	0	0.059	0.032	54.374	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	235	ASP	-1	-0.967	-0.973	52.459	-0.061	-0.061	0.000	0.000	0.000	0.000
213	A	236	ALA	0	-0.067	-0.025	50.071	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	237	ARG	1	0.769	0.847	42.862	0.091	0.091	0.000	0.000	0.000	0.000
215	A	238	ILE	0	0.011	0.020	48.528	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	239	THR	0	-0.034	-0.022	47.139	0.001	0.001	0.000	0.000	0.000	0.000
217	A	240	LEU	0	0.023	0.008	50.060	0.000	0.000	0.000	0.000	0.000	0.000
218	A	241	ASP	-1	-0.763	-0.868	45.746	-0.077	-0.077	0.000	0.000	0.000	0.000
219	A	242	PRO	0	0.040	0.023	48.975	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	243	ASN	0	0.003	0.010	46.430	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	244	GLY	0	0.016	0.003	48.793	0.000	0.000	0.000	0.000	0.000	0.000
222	A	245	ALA	0	-0.072	-0.021	50.763	0.002	0.002	0.000	0.000	0.000	0.000
223	A	246	TRP	0	-0.001	0.012	53.866	0.002	0.002	0.000	0.000	0.000	0.000
224	A	247	SER	0	-0.013	-0.017	55.654	0.000	0.000	0.000	0.000	0.000	0.000
225	A	248	LEU	0	0.011	-0.007	55.936	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	249	LYS	1	0.819	0.876	57.908	0.033	0.033	0.000	0.000	0.000	0.000
227	A	250	GLU	-1	-0.820	-0.896	59.980	-0.040	-0.040	0.000	0.000	0.000	0.000
228	A	251	ALA	0	0.032	0.025	55.946	0.000	0.000	0.000	0.000	0.000	0.000
229	A	252	VAL	0	-0.006	-0.018	58.021	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	253	ALA	0	-0.040	-0.020	59.646	0.000	0.000	0.000	0.000	0.000	0.000
231	A	254	LEU	0	-0.026	-0.008	59.252	0.000	0.000	0.000	0.000	0.000	0.000
232	A	255	CYS	0	-0.041	-0.018	56.681	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	256	ARG	1	0.784	0.906	58.760	0.035	0.035	0.000	0.000	0.000	0.000
234	A	257	ASP	-1	-0.891	-0.963	61.056	-0.035	-0.035	0.000	0.000	0.000	0.000
235	A	258	GLN	0	0.003	-0.007	57.813	0.000	0.000	0.000	0.000	0.000	0.000
236	A	259	HIS	0	0.000	-0.011	56.013	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	260	HIS	0	-0.035	0.003	56.034	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	261	VAL	0	-0.021	-0.009	56.299	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	262	LEU	0	-0.043	-0.011	52.749	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	263	ALA	0	0.021	0.013	49.132	0.001	0.001	0.000	0.000	0.000	0.000
241	A	264	TYR	0	-0.011	-0.029	43.476	0.000	0.000	0.000	0.000	0.000	0.000
242	A	265	ALA	0	0.021	0.021	49.450	0.000	0.000	0.000	0.000	0.000	0.000
243	A	266	GLU	-1	-0.801	-0.903	43.616	-0.083	-0.083	0.000	0.000	0.000	0.000
244	A	267	ASP	-1	-0.656	-0.821	45.047	-0.067	-0.067	0.000	0.000	0.000	0.000
245	A	268	PRO	0	0.034	0.014	48.410	0.001	0.001	0.000	0.000	0.000	0.000
246	A	269	CYS	0	-0.039	0.000	51.448	0.003	0.003	0.000	0.000	0.000	0.000
247	A	270	GLY	0	0.077	0.025	50.468	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	271	ALA	0	-0.053	-0.031	50.264	0.002	0.002	0.000	0.000	0.000	0.000
249	A	272	GLU	-1	-0.746	-0.838	52.124	-0.035	-0.035	0.000	0.000	0.000	0.000
250	A	273	ASN	0	-0.079	-0.061	55.956	0.002	0.002	0.000	0.000	0.000	0.000
251	A	274	GLY	0	0.013	0.015	56.136	0.002	0.002	0.000	0.000	0.000	0.000
252	A	275	TYR	0	-0.018	0.011	54.283	0.001	0.001	0.000	0.000	0.000	0.000
253	A	276	SER	0	-0.066	-0.093	48.717	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	277	GLY	0	0.050	0.002	48.875	0.000	0.000	0.000	0.000	0.000	0.000
255	A	278	ARG	1	0.847	0.917	44.092	0.048	0.048	0.000	0.000	0.000	0.000
256	A	279	GLU	-1	-0.759	-0.827	48.430	-0.036	-0.036	0.000	0.000	0.000	0.000
257	A	280	VAL	0	0.021	0.019	51.941	0.000	0.000	0.000	0.000	0.000	0.000
258	A	281	MET	0	0.018	0.011	47.593	0.000	0.000	0.000	0.000	0.000	0.000
259	A	282	ALA	0	0.001	0.012	50.630	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	283	GLU	-1	-0.968	-0.984	51.953	-0.031	-0.031	0.000	0.000	0.000	0.000
261	A	284	PHE	0	0.025	-0.009	52.572	0.001	0.001	0.000	0.000	0.000	0.000
262	A	285	ARG	1	0.809	0.893	47.848	0.050	0.050	0.000	0.000	0.000	0.000
263	A	286	ARG	1	0.894	0.949	52.744	0.035	0.035	0.000	0.000	0.000	0.000
264	A	287	SER	0	-0.012	0.008	55.694	0.002	0.002	0.000	0.000	0.000	0.000
265	A	288	THR	0	0.016	0.001	55.502	0.000	0.000	0.000	0.000	0.000	0.000
266	A	289	GLY	0	-0.004	0.011	55.200	0.000	0.000	0.000	0.000	0.000	0.000
267	A	290	LEU	0	-0.011	0.008	52.902	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	291	ARG	1	0.866	0.927	47.287	0.055	0.055	0.000	0.000	0.000	0.000
269	A	292	THR	0	0.014	-0.002	48.481	0.000	0.000	0.000	0.000	0.000	0.000
270	A	293	ALA	0	0.027	0.003	44.205	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	294	THR	0	-0.081	-0.083	41.961	0.003	0.003	0.000	0.000	0.000	0.000
272	A	295	ASN	0	-0.072	-0.050	39.958	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	296	MET	0	-0.078	-0.023	40.763	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	297	ILE	0	-0.010	0.004	43.452	0.003	0.003	0.000	0.000	0.000	0.000
275	A	298	ALA	0	-0.002	-0.016	40.307	0.004	0.004	0.000	0.000	0.000	0.000
276	A	299	THR	0	0.020	0.007	37.807	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	300	ASP	-1	-0.802	-0.875	35.014	-0.071	-0.071	0.000	0.000	0.000	0.000
278	A	301	TRP	0	0.027	-0.006	30.279	0.008	0.008	0.000	0.000	0.000	0.000
279	A	302	ARG	1	0.932	0.983	35.396	0.045	0.045	0.000	0.000	0.000	0.000
280	A	303	GLN	0	-0.038	-0.027	38.267	0.007	0.007	0.000	0.000	0.000	0.000
281	A	304	MET	0	0.017	0.021	36.793	0.003	0.003	0.000	0.000	0.000	0.000
282	A	305	GLY	0	0.017	0.012	39.092	0.002	0.002	0.000	0.000	0.000	0.000
283	A	306	HIS	0	-0.026	-0.019	40.416	0.003	0.003	0.000	0.000	0.000	0.000
284	A	307	ALA	0	0.026	0.010	42.452	0.002	0.002	0.000	0.000	0.000	0.000
285	A	308	ILE	0	-0.021	0.004	40.055	0.001	0.001	0.000	0.000	0.000	0.000
286	A	309	GLN	0	-0.053	-0.027	43.028	0.004	0.004	0.000	0.000	0.000	0.000
287	A	310	LEU	0	-0.021	-0.014	46.065	0.002	0.002	0.000	0.000	0.000	0.000
288	A	311	GLN	0	-0.033	-0.012	46.841	0.001	0.001	0.000	0.000	0.000	0.000
289	A	312	SER	0	0.001	-0.019	46.329	0.000	0.000	0.000	0.000	0.000	0.000
290	A	313	VAL	0	-0.035	-0.018	43.219	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	314	ASP	-1	-0.774	-0.840	45.054	-0.053	-0.053	0.000	0.000	0.000	0.000
292	A	315	ILE	0	0.010	0.011	41.452	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	316	PRO	0	-0.013	0.004	38.235	0.001	0.001	0.000	0.000	0.000	0.000
294	A	317	LEU	0	-0.013	0.000	38.192	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	318	ALA	0	0.035	0.019	33.367	0.000	0.000	0.000	0.000	0.000	0.000
296	A	319	ASP	-1	-0.755	-0.851	32.934	-0.153	-0.153	0.000	0.000	0.000	0.000
297	A	320	PRO	0	0.005	0.006	28.125	0.003	0.003	0.000	0.000	0.000	0.000
298	A	321	HIS	1	0.794	0.892	28.417	0.167	0.167	0.000	0.000	0.000	0.000
299	A	322	PHE	0	-0.079	-0.051	30.371	0.005	0.005	0.000	0.000	0.000	0.000
300	A	323	TRP	0	0.025	0.029	30.457	0.006	0.006	0.000	0.000	0.000	0.000
301	A	324	THR	0	-0.074	-0.056	24.322	0.002	0.002	0.000	0.000	0.000	0.000
302	A	325	MET	0	0.037	0.007	21.998	0.014	0.014	0.000	0.000	0.000	0.000
303	A	326	GLN	0	-0.005	0.003	20.170	0.008	0.008	0.000	0.000	0.000	0.000
304	A	327	GLY	0	-0.066	-0.029	24.851	0.016	0.016	0.000	0.000	0.000	0.000
305	A	328	SER	0	0.018	-0.020	28.000	0.012	0.012	0.000	0.000	0.000	0.000
306	A	329	VAL	0	0.043	0.026	26.442	0.009	0.009	0.000	0.000	0.000	0.000
307	A	330	ARG	1	0.953	0.984	26.474	0.111	0.111	0.000	0.000	0.000	0.000
308	A	331	VAL	0	-0.030	-0.010	29.469	0.011	0.011	0.000	0.000	0.000	0.000
309	A	332	ALA	0	0.017	0.010	31.366	0.007	0.007	0.000	0.000	0.000	0.000
310	A	333	GLN	0	-0.031	-0.029	26.871	0.000	0.000	0.000	0.000	0.000	0.000
311	A	334	MET	0	-0.016	0.003	32.279	0.008	0.008	0.000	0.000	0.000	0.000
312	A	335	CYS	0	-0.106	-0.053	34.809	0.006	0.006	0.000	0.000	0.000	0.000
313	A	336	ASN	0	0.002	-0.007	34.751	0.005	0.005	0.000	0.000	0.000	0.000
314	A	337	GLU	-1	-0.846	-0.933	32.918	-0.081	-0.081	0.000	0.000	0.000	0.000
315	A	338	TRP	0	-0.096	-0.059	37.142	0.006	0.006	0.000	0.000	0.000	0.000
316	A	339	GLY	0	0.001	0.014	40.145	0.003	0.003	0.000	0.000	0.000	0.000
317	A	340	LEU	0	-0.057	-0.016	40.223	0.001	0.001	0.000	0.000	0.000	0.000
318	A	341	THR	0	-0.034	-0.022	40.042	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	342	TRP	0	0.038	0.023	32.130	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	343	GLY	0	0.079	0.019	37.122	0.000	0.000	0.000	0.000	0.000	0.000
321	A	344	SER	0	-0.068	-0.039	33.687	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	345	HIS	1	0.947	0.986	36.116	0.095	0.095	0.000	0.000	0.000	0.000
323	A	346	SER	0	-0.015	-0.001	36.197	-0.008	-0.008	0.000	0.000	0.000	0.000
324	A	347	ASN	0	-0.032	-0.017	36.341	0.012	0.012	0.000	0.000	0.000	0.000
325	A	348	ASN	0	-0.002	-0.031	37.638	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	349	HIS	0	-0.085	-0.047	33.740	0.002	0.002	0.000	0.000	0.000	0.000
327	A	350	PHE	0	0.053	0.006	32.605	0.005	0.005	0.000	0.000	0.000	0.000
328	A	351	ASP	-1	-0.711	-0.831	30.749	-0.220	-0.220	0.000	0.000	0.000	0.000
329	A	352	ILE	0	0.052	0.035	25.877	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	353	SER	0	0.000	-0.019	27.906	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	354	LEU	0	0.002	0.024	30.133	0.003	0.003	0.000	0.000	0.000	0.000
332	A	355	ALA	0	0.029	0.035	26.513	0.003	0.003	0.000	0.000	0.000	0.000
333	A	356	MET	0	-0.060	-0.022	25.255	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	357	PHE	0	-0.015	-0.018	27.297	0.003	0.003	0.000	0.000	0.000	0.000
335	A	358	THR	0	0.002	-0.002	29.294	0.011	0.011	0.000	0.000	0.000	0.000
336	A	359	HIS	0	0.029	-0.016	24.395	0.009	0.009	0.000	0.000	0.000	0.000
337	A	360	VAL	0	-0.004	-0.006	26.683	0.002	0.002	0.000	0.000	0.000	0.000
338	A	361	ALA	0	0.011	0.003	28.035	0.009	0.009	0.000	0.000	0.000	0.000
339	A	362	ALA	0	-0.007	-0.003	27.545	0.010	0.010	0.000	0.000	0.000	0.000
340	A	363	ALA	0	0.013	0.010	25.499	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	364	ALA	0	-0.017	0.000	27.490	0.010	0.010	0.000	0.000	0.000	0.000
342	A	365	PRO	0	0.038	0.027	30.222	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	366	GLY	0	0.027	0.021	32.308	0.005	0.005	0.000	0.000	0.000	0.000
344	A	367	ASN	0	-0.043	-0.019	35.911	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	368	ILE	0	-0.007	0.008	34.463	0.003	0.003	0.000	0.000	0.000	0.000
346	A	369	THR	0	-0.024	-0.016	38.049	0.005	0.005	0.000	0.000	0.000	0.000
347	A	370	ALA	0	-0.005	0.012	38.635	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	371	ILE	0	-0.037	-0.022	33.980	0.004	0.004	0.000	0.000	0.000	0.000
349	A	372	ASP	-1	-0.764	-0.870	38.250	-0.098	-0.098	0.000	0.000	0.000	0.000
350	A	373	THR	0	-0.006	-0.012	36.805	-0.009	-0.009	0.000	0.000	0.000	0.000
351	A	374	HIS	1	0.892	0.933	38.195	0.113	0.113	0.000	0.000	0.000	0.000
352	A	375	TRP	0	0.046	0.028	35.597	0.001	0.001	0.000	0.000	0.000	0.000
353	A	376	ILE	0	0.041	0.042	38.892	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	377	TRP	0	0.012	0.024	42.309	0.004	0.004	0.000	0.000	0.000	0.000
355	A	378	GLN	0	-0.046	-0.031	38.411	0.001	0.001	0.000	0.000	0.000	0.000
356	A	379	ASP	-1	-0.737	-0.838	39.352	-0.126	-0.126	0.000	0.000	0.000	0.000
357	A	380	GLY	0	0.062	0.048	39.957	0.008	0.008	0.000	0.000	0.000	0.000
358	A	381	GLN	0	-0.094	-0.030	38.174	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	382	ARG	1	0.813	0.870	32.611	0.180	0.180	0.000	0.000	0.000	0.000
360	A	383	LEU	0	-0.042	-0.039	29.980	0.003	0.003	0.000	0.000	0.000	0.000
361	A	384	THR	0	-0.065	-0.058	27.577	-0.018	-0.018	0.000	0.000	0.000	0.000
362	A	385	LYS	1	0.839	0.903	25.257	0.328	0.328	0.000	0.000	0.000	0.000
363	A	386	GLU	-1	-0.853	-0.905	30.364	-0.169	-0.169	0.000	0.000	0.000	0.000
364	A	387	PRO	0	-0.042	0.011	30.647	-0.012	-0.012	0.000	0.000	0.000	0.000
365	A	388	LEU	0	0.008	-0.004	29.036	0.005	0.005	0.000	0.000	0.000	0.000
366	A	389	GLN	0	-0.018	-0.035	32.894	0.020	0.020	0.000	0.000	0.000	0.000
367	A	390	ILE	0	-0.025	-0.002	36.567	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	391	LYS	1	0.918	0.946	38.813	0.140	0.140	0.000	0.000	0.000	0.000
369	A	392	GLY	0	0.023	0.030	40.902	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	393	GLY	0	0.027	0.015	42.153	0.003	0.003	0.000	0.000	0.000	0.000
371	A	394	LEU	0	-0.046	-0.022	37.727	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	395	VAL	0	0.009	0.005	32.594	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	396	GLU	-1	-0.878	-0.930	30.843	-0.204	-0.204	0.000	0.000	0.000	0.000
374	A	397	VAL	0	-0.007	-0.008	27.058	-0.010	-0.010	0.000	0.000	0.000	0.000
375	A	398	PRO	0	0.022	0.022	25.992	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	399	LYS	1	0.796	0.886	25.366	0.185	0.185	0.000	0.000	0.000	0.000
377	A	400	LYS	1	0.794	0.881	22.198	0.358	0.358	0.000	0.000	0.000	0.000
378	A	401	PRO	0	-0.012	0.002	17.269	0.007	0.007	0.000	0.000	0.000	0.000
379	A	402	GLY	0	0.030	0.033	18.357	0.008	0.008	0.000	0.000	0.000	0.000
380	A	403	LEU	0	-0.035	-0.037	19.033	0.051	0.051	0.000	0.000	0.000	0.000
381	A	404	GLY	0	0.003	0.027	21.865	0.041	0.041	0.000	0.000	0.000	0.000
382	A	405	VAL	0	0.018	0.000	23.698	0.015	0.015	0.000	0.000	0.000	0.000
383	A	406	GLU	-1	-0.777	-0.873	23.119	-0.381	-0.381	0.000	0.000	0.000	0.000
384	A	407	LEU	0	-0.011	0.001	23.567	0.030	0.030	0.000	0.000	0.000	0.000
385	A	408	ASP	-1	-0.784	-0.886	26.476	-0.211	-0.211	0.000	0.000	0.000	0.000
386	A	409	TRP	0	0.043	0.003	22.116	0.008	0.008	0.000	0.000	0.000	0.000
387	A	410	ASP	-1	-0.810	-0.870	29.427	-0.142	-0.142	0.000	0.000	0.000	0.000
388	A	411	ALA	0	-0.008	0.002	32.401	0.010	0.010	0.000	0.000	0.000	0.000
389	A	412	LEU	0	0.001	0.000	27.263	0.009	0.009	0.000	0.000	0.000	0.000
390	A	413	MET	0	-0.025	-0.021	29.069	0.008	0.008	0.000	0.000	0.000	0.000
391	A	414	LYS	1	0.844	0.914	32.912	0.152	0.152	0.000	0.000	0.000	0.000
392	A	415	ALA	0	0.070	0.029	34.322	0.009	0.009	0.000	0.000	0.000	0.000
393	A	416	HIS	0	-0.078	-0.048	32.702	0.008	0.008	0.000	0.000	0.000	0.000
394	A	417	GLU	-1	-0.840	-0.902	34.823	-0.113	-0.113	0.000	0.000	0.000	0.000
395	A	418	VAL	0	0.025	0.019	37.959	0.008	0.008	0.000	0.000	0.000	0.000
396	A	419	TYR	0	-0.047	-0.020	35.631	0.006	0.006	0.000	0.000	0.000	0.000
397	A	420	LYS	1	0.816	0.887	35.658	0.128	0.128	0.000	0.000	0.000	0.000
398	A	421	SER	0	-0.097	-0.043	39.508	0.006	0.006	0.000	0.000	0.000	0.000
399	A	422	MET	0	-0.069	-0.035	40.540	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)