FMO DATABASE

FMODB ID: 6GYQZ

Calculation Name: 3D3U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D3U

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MTJ6

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	395
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6588000.834356
FMO2-HF: Nuclear repulsion	6432623.226211
FMO2-HF: Total energy	-155377.608144
FMO2-MP2: Total energy	-155824.878856

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:GLN)

Summations of interaction energy for fragment #1(A:2:GLN)

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.
-5.459	0.076000000000001	1.455	-2.553	-4.438	-0.012

Interaction energy analysis for fragmet #1(A:2:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.014

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	GLN	0	0.059	0.019	2.666	-3.919	0.339	1.243	-2.213	-3.288	-0.011
4	A	5	GLU	-1	-0.899	-0.941	2.992	-6.569	-5.464	0.213	-0.322	-0.996	-0.001
5	A	6	LEU	0	-0.034	-0.032	4.492	1.036	1.208	-0.001	-0.018	-0.154	0.000
6	A	7	TYR	0	-0.071	-0.044	6.561	0.555	0.555	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.825	0.885	7.346	1.951	1.951	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.016	-0.002	8.636	0.553	0.553	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.897	0.952	10.555	1.078	1.078	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.047	-0.004	12.296	0.182	0.182	0.000	0.000	0.000	0.000
11	A	12	CYS	0	-0.048	-0.020	14.403	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.037	-0.040	18.172	0.046	0.046	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.086	0.022	21.420	0.007	0.007	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.771	-0.849	23.511	-0.302	-0.302	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.819	-0.867	21.365	-0.587	-0.587	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.059	0.019	21.069	0.004	0.004	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.035	0.007	22.761	0.028	0.028	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.035	-0.027	26.485	0.020	0.020	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.889	-0.936	22.679	-0.397	-0.397	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.081	-0.062	23.161	0.026	0.026	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.027	-0.001	24.942	0.030	0.030	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.831	0.915	25.886	0.310	0.310	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.060	0.008	30.491	0.012	0.012	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.018	-0.001	34.000	0.003	0.003	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.042	-0.019	29.316	0.008	0.008	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.816	0.896	31.964	0.095	0.095	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.005	0.003	28.763	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.000	0.013	28.576	0.012	0.012	0.000	0.000	0.000	0.000
29	A	30	PHE	0	-0.019	-0.003	27.887	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.036	0.008	26.596	0.018	0.018	0.000	0.000	0.000	0.000
31	A	32	HIS	0	-0.004	-0.019	27.564	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.060	0.019	29.693	0.003	0.003	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.008	-0.017	30.160	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.016	-0.012	25.460	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.011	0.013	26.385	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	37	PRO	0	-0.045	0.003	25.276	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.097	0.047	26.936	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.765	0.853	24.913	0.206	0.206	0.000	0.000	0.000	0.000
39	A	40	PHE	0	0.071	0.030	24.219	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.031	0.008	26.879	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.054	-0.047	29.842	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.041	-0.048	27.291	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	MET	0	0.018	0.020	29.324	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	45	TYR	0	-0.049	-0.054	31.477	0.006	0.006	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.778	0.857	27.785	0.281	0.281	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.051	-0.034	29.286	0.004	0.004	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.880	0.936	32.754	0.162	0.162	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.908	-0.936	35.856	-0.157	-0.157	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.886	0.933	31.368	0.260	0.260	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.001	0.030	30.819	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.893	-0.950	34.653	-0.122	-0.122	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.073	-0.035	36.850	0.011	0.011	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.004	0.018	32.284	0.005	0.005	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.020	-0.006	34.877	0.009	0.009	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.014	-0.002	32.127	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.014	0.000	32.819	0.010	0.010	0.000	0.000	0.000	0.000
57	A	58	HIS	0	0.019	-0.010	32.574	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.052	-0.015	34.172	0.009	0.009	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.032	0.003	34.858	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	61	TYR	0	0.038	0.043	33.437	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	PHE	0	-0.007	-0.016	33.238	0.005	0.005	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.022	0.004	32.915	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.822	-0.943	31.398	-0.134	-0.134	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.063	-0.023	33.866	0.007	0.007	0.000	0.000	0.000	0.000
65	A	66	PRO	0	-0.025	-0.013	33.775	0.005	0.005	0.000	0.000	0.000	0.000
66	A	67	HIS	0	0.103	0.057	32.945	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.046	-0.016	37.211	0.004	0.004	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.009	0.014	39.645	0.005	0.005	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.038	-0.003	41.301	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.859	-0.909	40.642	-0.121	-0.121	0.000	0.000	0.000	0.000
71	A	72	MET	0	-0.026	0.006	35.584	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.942	0.989	40.012	0.084	0.084	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.052	-0.040	41.971	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	75	HIS	1	0.794	0.904	37.164	0.140	0.140	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.049	0.013	34.409	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	77	HIS	0	-0.011	0.010	37.388	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	PRO	0	0.039	0.034	37.732	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.038	-0.026	37.478	0.006	0.006	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.027	0.013	38.401	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	101	CYM	-1	-0.809	-0.897	42.358	0.016	0.016	0.000	0.000	0.000	0.000
81	A	102	HIS	1	0.716	0.812	41.524	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	103	PHE	0	-0.018	-0.011	33.994	0.002	0.002	0.000	0.000	0.000	0.000
83	A	104	HIS	0	-0.051	-0.051	35.775	0.002	0.002	0.000	0.000	0.000	0.000
84	A	105	GLU	-1	-0.835	-0.904	35.525	0.047	0.047	0.000	0.000	0.000	0.000
85	A	106	VAL	0	-0.006	0.007	33.610	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	107	PRO	0	0.000	0.007	30.667	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	108	GLU	-1	-0.843	-0.928	32.224	0.076	0.076	0.000	0.000	0.000	0.000
88	A	109	LEU	0	-0.034	-0.032	34.504	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	110	PHE	0	0.064	0.029	29.730	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	111	ARG	1	0.812	0.906	26.482	-0.113	-0.113	0.000	0.000	0.000	0.000
91	A	112	GLN	0	-0.096	-0.080	31.380	0.005	0.005	0.000	0.000	0.000	0.000
92	A	113	GLY	0	-0.032	-0.006	33.348	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	114	PHE	0	-0.059	-0.016	34.469	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	115	PHE	0	-0.022	-0.016	32.383	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	116	PRO	0	-0.029	0.003	32.545	0.001	0.001	0.000	0.000	0.000	0.000
96	A	117	LEU	0	-0.035	-0.026	27.075	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	118	ASP	-1	-0.749	-0.855	28.047	-0.097	-0.097	0.000	0.000	0.000	0.000
98	A	119	VAL	0	-0.039	-0.038	23.918	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	120	ALA	0	0.008	0.015	23.525	0.015	0.015	0.000	0.000	0.000	0.000
100	A	121	VAL	0	-0.025	-0.010	23.254	-0.024	-0.024	0.000	0.000	0.000	0.000
101	A	122	VAL	0	0.039	0.006	20.719	0.024	0.024	0.000	0.000	0.000	0.000
102	A	123	GLN	0	0.029	0.026	22.015	-0.046	-0.046	0.000	0.000	0.000	0.000
103	A	124	VAL	0	0.011	0.018	16.654	0.027	0.027	0.000	0.000	0.000	0.000
104	A	125	SER	0	0.074	0.043	16.996	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	126	THR	0	-0.019	-0.013	14.367	-0.038	-0.038	0.000	0.000	0.000	0.000
106	A	127	PRO	0	-0.033	-0.034	10.162	0.065	0.065	0.000	0.000	0.000	0.000
107	A	128	ASN	0	-0.011	-0.007	11.260	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	129	GLU	-1	-0.903	-0.954	8.789	0.872	0.872	0.000	0.000	0.000	0.000
109	A	130	GLU	-1	-0.888	-0.949	7.166	1.325	1.325	0.000	0.000	0.000	0.000
110	A	131	GLY	0	-0.018	-0.001	7.470	0.152	0.152	0.000	0.000	0.000	0.000
111	A	132	TYR	0	-0.005	-0.029	8.176	-0.198	-0.198	0.000	0.000	0.000	0.000
112	A	133	CYS	0	-0.019	0.017	11.865	-0.078	-0.078	0.000	0.000	0.000	0.000
113	A	134	SER	0	0.014	0.010	14.596	0.053	0.053	0.000	0.000	0.000	0.000
114	A	135	PHE	0	0.013	-0.015	18.262	-0.049	-0.049	0.000	0.000	0.000	0.000
115	A	136	GLY	0	0.045	0.028	21.259	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	137	VAL	0	-0.025	-0.039	22.916	0.024	0.024	0.000	0.000	0.000	0.000
117	A	138	SER	0	-0.030	-0.048	25.505	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	139	CYS	0	-0.032	0.019	24.160	0.006	0.006	0.000	0.000	0.000	0.000
119	A	140	ASP	-1	-0.775	-0.883	26.365	0.001	0.001	0.000	0.000	0.000	0.000
120	A	141	TYR	0	-0.013	-0.036	29.404	0.015	0.015	0.000	0.000	0.000	0.000
121	A	142	THR	0	-0.008	0.006	25.312	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	143	LYS	1	0.833	0.905	21.131	-0.203	-0.203	0.000	0.000	0.000	0.000
123	A	144	ALA	0	-0.013	-0.004	23.849	0.007	0.007	0.000	0.000	0.000	0.000
124	A	145	ALA	0	0.015	0.012	26.206	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	146	ALA	0	-0.016	-0.019	20.879	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	147	GLU	-1	-0.877	-0.934	21.947	0.145	0.145	0.000	0.000	0.000	0.000
127	A	148	CYS	0	-0.057	-0.017	22.970	0.018	0.018	0.000	0.000	0.000	0.000
128	A	149	ALA	0	-0.005	0.021	23.648	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	150	PRO	0	-0.045	-0.020	22.090	0.005	0.005	0.000	0.000	0.000	0.000
130	A	151	VAL	0	-0.019	0.000	20.846	-0.038	-0.038	0.000	0.000	0.000	0.000
131	A	152	VAL	0	0.019	0.012	18.821	0.027	0.027	0.000	0.000	0.000	0.000
132	A	153	VAL	0	0.001	-0.005	19.028	-0.058	-0.058	0.000	0.000	0.000	0.000
133	A	154	ALA	0	0.020	0.010	17.312	0.042	0.042	0.000	0.000	0.000	0.000
134	A	155	GLU	-1	-0.846	-0.915	18.337	-0.302	-0.302	0.000	0.000	0.000	0.000
135	A	156	VAL	0	-0.009	-0.024	14.356	0.032	0.032	0.000	0.000	0.000	0.000
136	A	157	ASN	0	0.011	-0.013	17.611	-0.052	-0.052	0.000	0.000	0.000	0.000
137	A	158	LYS	1	0.867	0.917	15.252	0.583	0.583	0.000	0.000	0.000	0.000
138	A	159	GLN	0	-0.031	-0.025	19.444	0.051	0.051	0.000	0.000	0.000	0.000
139	A	160	MET	0	-0.051	0.018	20.920	0.039	0.039	0.000	0.000	0.000	0.000
140	A	161	PRO	0	-0.009	-0.003	20.968	0.003	0.003	0.000	0.000	0.000	0.000
141	A	162	PHE	0	-0.006	-0.002	15.075	0.010	0.010	0.000	0.000	0.000	0.000
142	A	163	ILE	0	0.010	0.011	20.495	0.017	0.017	0.000	0.000	0.000	0.000
143	A	164	GLY	0	0.045	0.039	21.017	0.008	0.008	0.000	0.000	0.000	0.000
144	A	165	GLY	0	0.070	0.031	22.005	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	166	GLU	-1	-0.936	-0.946	21.827	0.246	0.246	0.000	0.000	0.000	0.000
146	A	167	ASN	0	0.002	-0.027	21.557	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	168	LEU	0	0.000	-0.004	15.461	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	169	ILE	0	-0.005	-0.004	15.865	0.013	0.013	0.000	0.000	0.000	0.000
149	A	170	HIS	0	0.006	0.022	7.750	-0.324	-0.324	0.000	0.000	0.000	0.000
150	A	171	ILE	0	0.051	0.018	7.606	-0.118	-0.118	0.000	0.000	0.000	0.000
151	A	172	SER	0	-0.054	-0.043	9.320	-0.157	-0.157	0.000	0.000	0.000	0.000
152	A	173	LYS	1	0.876	0.933	10.997	-0.411	-0.411	0.000	0.000	0.000	0.000
153	A	174	LEU	0	0.009	0.022	13.788	0.002	0.002	0.000	0.000	0.000	0.000
154	A	175	THR	0	-0.013	0.002	14.340	-0.078	-0.078	0.000	0.000	0.000	0.000
155	A	176	HIS	0	0.058	0.025	16.129	-0.060	-0.060	0.000	0.000	0.000	0.000
156	A	177	ILE	0	-0.035	-0.011	12.036	0.073	0.073	0.000	0.000	0.000	0.000
157	A	178	ILE	0	0.020	0.015	16.090	-0.060	-0.060	0.000	0.000	0.000	0.000
158	A	179	GLU	-1	-0.802	-0.882	13.938	-0.881	-0.881	0.000	0.000	0.000	0.000
159	A	180	VAL	0	-0.043	-0.036	17.267	0.006	0.006	0.000	0.000	0.000	0.000
160	A	181	ASP	-1	-0.842	-0.933	19.869	-0.273	-0.273	0.000	0.000	0.000	0.000
161	A	182	GLU	-1	-0.845	-0.903	22.374	-0.200	-0.200	0.000	0.000	0.000	0.000
162	A	183	PRO	0	-0.025	0.024	25.624	0.008	0.008	0.000	0.000	0.000	0.000
163	A	184	ILE	0	-0.054	-0.021	24.580	0.001	0.001	0.000	0.000	0.000	0.000
164	A	185	ALA	0	0.051	0.035	28.485	0.010	0.010	0.000	0.000	0.000	0.000
165	A	186	GLU	-1	-0.851	-0.926	31.992	-0.053	-0.053	0.000	0.000	0.000	0.000
166	A	187	VAL	0	-0.033	-0.015	34.427	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	188	LEU	0	-0.013	0.002	37.589	0.008	0.008	0.000	0.000	0.000	0.000
168	A	189	PRO	0	-0.017	-0.007	39.225	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	190	PRO	0	0.006	-0.029	42.052	0.001	0.001	0.000	0.000	0.000	0.000
170	A	191	ALA	0	-0.033	0.004	44.788	0.000	0.000	0.000	0.000	0.000	0.000
171	A	192	GLY	0	0.031	0.023	46.379	0.002	0.002	0.000	0.000	0.000	0.000
172	A	193	SER	0	0.018	-0.016	49.742	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	194	ASP	-1	-0.813	-0.910	53.224	0.001	0.001	0.000	0.000	0.000	0.000
174	A	195	LEU	0	-0.044	-0.025	56.361	0.003	0.003	0.000	0.000	0.000	0.000
175	A	196	GLU	-1	-0.848	-0.941	50.688	0.004	0.004	0.000	0.000	0.000	0.000
176	A	197	LEU	0	0.017	0.022	51.187	0.003	0.003	0.000	0.000	0.000	0.000
177	A	198	ARG	1	0.930	0.975	53.769	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	199	ILE	0	-0.025	0.006	53.150	0.003	0.003	0.000	0.000	0.000	0.000
179	A	200	GLY	0	0.072	0.022	51.178	0.003	0.003	0.000	0.000	0.000	0.000
180	A	201	GLN	0	-0.026	-0.021	52.008	0.002	0.002	0.000	0.000	0.000	0.000
181	A	202	ASN	0	-0.021	-0.032	54.676	0.003	0.003	0.000	0.000	0.000	0.000
182	A	203	CYS	0	-0.043	-0.007	50.828	0.002	0.002	0.000	0.000	0.000	0.000
183	A	204	ALA	0	0.081	0.043	51.272	0.003	0.003	0.000	0.000	0.000	0.000
184	A	205	SER	0	-0.063	-0.030	52.261	0.002	0.002	0.000	0.000	0.000	0.000
185	A	206	LEU	0	-0.112	-0.056	52.634	0.001	0.001	0.000	0.000	0.000	0.000
186	A	207	ILE	0	-0.028	0.005	47.530	0.003	0.003	0.000	0.000	0.000	0.000
187	A	208	LYS	1	0.933	0.970	49.411	-0.064	-0.064	0.000	0.000	0.000	0.000
188	A	209	ASP	-1	-0.808	-0.908	47.771	0.067	0.067	0.000	0.000	0.000	0.000
189	A	210	GLY	0	-0.076	-0.065	44.657	0.001	0.001	0.000	0.000	0.000	0.000
190	A	211	ASP	-1	-0.777	-0.870	44.376	0.076	0.076	0.000	0.000	0.000	0.000
191	A	212	THR	0	-0.067	-0.038	39.600	0.002	0.002	0.000	0.000	0.000	0.000
192	A	213	LEU	0	-0.002	0.001	41.597	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	214	GLN	0	-0.021	-0.017	39.781	0.001	0.001	0.000	0.000	0.000	0.000
194	A	215	LEU	0	-0.019	0.004	40.686	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	216	GLY	0	0.090	0.048	40.425	0.000	0.000	0.000	0.000	0.000	0.000
196	A	217	ILE	0	-0.002	-0.014	37.992	0.003	0.003	0.000	0.000	0.000	0.000
197	A	218	GLY	0	0.025	0.001	41.459	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	219	GLY	0	0.074	0.043	44.688	0.004	0.004	0.000	0.000	0.000	0.000
199	A	220	ILE	0	0.008	-0.001	47.899	0.004	0.004	0.000	0.000	0.000	0.000
200	A	221	PRO	0	-0.010	0.002	43.239	0.003	0.003	0.000	0.000	0.000	0.000
201	A	222	ASP	-1	-0.794	-0.876	43.610	0.019	0.019	0.000	0.000	0.000	0.000
202	A	223	ALA	0	-0.002	0.007	45.332	0.001	0.001	0.000	0.000	0.000	0.000
203	A	224	VAL	0	-0.061	-0.031	46.617	0.002	0.002	0.000	0.000	0.000	0.000
204	A	225	LEU	0	-0.005	-0.013	41.088	0.003	0.003	0.000	0.000	0.000	0.000
205	A	226	ARG	1	0.841	0.926	45.730	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	227	ALA	0	-0.020	-0.004	48.316	0.001	0.001	0.000	0.000	0.000	0.000
207	A	228	LEU	0	-0.014	-0.002	46.079	0.002	0.002	0.000	0.000	0.000	0.000
208	A	229	GLU	-1	-0.787	-0.886	46.597	0.034	0.034	0.000	0.000	0.000	0.000
209	A	230	GLY	0	-0.055	-0.025	48.364	0.002	0.002	0.000	0.000	0.000	0.000
210	A	231	HIS	0	-0.022	-0.014	47.491	0.001	0.001	0.000	0.000	0.000	0.000
211	A	232	LYS	1	0.837	0.913	45.828	-0.058	-0.058	0.000	0.000	0.000	0.000
212	A	233	ASP	-1	-0.804	-0.897	42.376	0.092	0.092	0.000	0.000	0.000	0.000
213	A	234	LEU	0	0.042	0.061	42.323	0.003	0.003	0.000	0.000	0.000	0.000
214	A	235	GLY	0	0.045	0.009	38.596	0.007	0.007	0.000	0.000	0.000	0.000
215	A	236	ILE	0	-0.026	-0.021	35.253	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	237	HIS	0	-0.019	-0.014	34.947	0.017	0.017	0.000	0.000	0.000	0.000
217	A	238	THR	0	-0.020	-0.037	35.710	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	239	GLU	-1	-0.762	-0.873	34.892	0.039	0.039	0.000	0.000	0.000	0.000
219	A	240	MET	0	-0.030	-0.008	34.289	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	241	PHE	0	0.038	0.029	31.416	0.003	0.003	0.000	0.000	0.000	0.000
221	A	242	THR	0	0.053	0.011	34.720	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	243	ASP	-1	-0.765	-0.877	36.580	0.002	0.002	0.000	0.000	0.000	0.000
223	A	244	GLY	0	0.013	0.015	37.502	0.003	0.003	0.000	0.000	0.000	0.000
224	A	245	VAL	0	0.038	-0.004	35.377	0.004	0.004	0.000	0.000	0.000	0.000
225	A	246	MET	0	0.004	0.052	34.521	0.009	0.009	0.000	0.000	0.000	0.000
226	A	247	ARG	1	0.850	0.918	36.270	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	248	MET	0	-0.022	-0.013	39.639	0.003	0.003	0.000	0.000	0.000	0.000
228	A	249	ILE	0	-0.025	0.007	33.708	0.004	0.004	0.000	0.000	0.000	0.000
229	A	250	ARG	1	0.790	0.861	34.839	-0.027	-0.027	0.000	0.000	0.000	0.000
230	A	251	LYS	1	0.770	0.883	38.261	-0.035	-0.035	0.000	0.000	0.000	0.000
231	A	252	GLY	0	0.035	0.021	40.092	0.000	0.000	0.000	0.000	0.000	0.000
232	A	253	ILE	0	-0.083	-0.031	41.109	0.005	0.005	0.000	0.000	0.000	0.000
233	A	254	ILE	0	-0.058	-0.024	37.075	0.003	0.003	0.000	0.000	0.000	0.000
234	A	255	ASN	0	0.025	-0.012	37.022	0.005	0.005	0.000	0.000	0.000	0.000
235	A	256	GLY	0	0.041	-0.010	36.815	0.010	0.010	0.000	0.000	0.000	0.000
236	A	257	LYS	1	0.811	0.918	37.025	-0.135	-0.135	0.000	0.000	0.000	0.000
237	A	258	LYS	1	0.815	0.894	39.253	-0.086	-0.086	0.000	0.000	0.000	0.000
238	A	259	LYS	1	0.802	0.941	34.568	-0.127	-0.127	0.000	0.000	0.000	0.000
239	A	260	THR	0	0.009	0.023	38.705	0.005	0.005	0.000	0.000	0.000	0.000
240	A	261	LEU	0	-0.018	-0.007	33.511	0.010	0.010	0.000	0.000	0.000	0.000
241	A	262	HIS	1	0.879	0.928	28.840	-0.204	-0.204	0.000	0.000	0.000	0.000
242	A	263	PRO	0	0.014	0.002	32.752	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	264	GLU	-1	-0.834	-0.924	32.898	0.174	0.174	0.000	0.000	0.000	0.000
244	A	265	LYS	1	0.842	0.920	26.669	-0.220	-0.220	0.000	0.000	0.000	0.000
245	A	266	VAL	0	-0.059	-0.016	31.578	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	267	VAL	0	-0.031	-0.019	30.070	0.004	0.004	0.000	0.000	0.000	0.000
247	A	268	THR	0	-0.003	-0.013	30.695	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	269	SER	0	0.006	0.001	29.781	0.010	0.010	0.000	0.000	0.000	0.000
249	A	270	LEU	0	-0.011	-0.001	29.746	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	271	ILE	0	-0.025	-0.005	28.619	0.006	0.006	0.000	0.000	0.000	0.000
251	A	272	PHE	0	0.049	0.024	30.918	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	273	GLY	0	0.015	-0.009	33.069	0.009	0.009	0.000	0.000	0.000	0.000
253	A	274	SER	0	-0.018	-0.026	34.527	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	275	LYS	1	0.919	0.924	28.695	0.077	0.077	0.000	0.000	0.000	0.000
255	A	276	GLU	-1	-0.841	-0.897	31.278	0.009	0.009	0.000	0.000	0.000	0.000
256	A	277	LEU	0	-0.030	-0.008	31.373	0.011	0.011	0.000	0.000	0.000	0.000
257	A	278	TYR	0	-0.012	-0.028	27.787	0.018	0.018	0.000	0.000	0.000	0.000
258	A	279	ASP	-1	-0.836	-0.920	27.490	-0.040	-0.040	0.000	0.000	0.000	0.000
259	A	280	PHE	0	-0.014	-0.004	27.993	0.014	0.014	0.000	0.000	0.000	0.000
260	A	281	VAL	0	-0.029	-0.039	26.809	0.018	0.018	0.000	0.000	0.000	0.000
261	A	282	ASN	0	0.011	0.013	22.145	0.032	0.032	0.000	0.000	0.000	0.000
262	A	283	ASN	0	-0.063	-0.025	19.274	0.040	0.040	0.000	0.000	0.000	0.000
263	A	284	ASN	0	0.031	0.011	22.646	0.023	0.023	0.000	0.000	0.000	0.000
264	A	285	PRO	0	0.020	0.002	24.341	0.005	0.005	0.000	0.000	0.000	0.000
265	A	286	VAL	0	-0.021	0.004	25.750	0.009	0.009	0.000	0.000	0.000	0.000
266	A	287	ILE	0	-0.026	-0.015	27.527	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	288	GLU	-1	-0.813	-0.875	25.234	0.254	0.254	0.000	0.000	0.000	0.000
268	A	289	CYS	0	-0.088	-0.032	25.085	-0.016	-0.016	0.000	0.000	0.000	0.000
269	A	290	TYR	0	-0.024	-0.061	25.830	0.034	0.034	0.000	0.000	0.000	0.000
270	A	291	PRO	0	0.125	0.083	26.190	-0.021	-0.021	0.000	0.000	0.000	0.000
271	A	292	VAL	0	0.080	0.024	28.741	0.008	0.008	0.000	0.000	0.000	0.000
272	A	293	ASP	-1	-0.920	-0.913	30.075	0.106	0.106	0.000	0.000	0.000	0.000
273	A	294	TYR	0	-0.003	-0.017	30.714	0.014	0.014	0.000	0.000	0.000	0.000
274	A	295	ILE	0	-0.029	-0.006	31.735	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	296	ASN	0	-0.061	-0.055	33.786	0.002	0.002	0.000	0.000	0.000	0.000
276	A	297	ASN	0	0.081	0.037	35.921	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	298	PRO	0	-0.006	-0.015	37.682	0.006	0.006	0.000	0.000	0.000	0.000
278	A	299	ASP	-1	-0.877	-0.917	38.699	0.120	0.120	0.000	0.000	0.000	0.000
279	A	300	VAL	0	-0.013	-0.009	34.017	0.007	0.007	0.000	0.000	0.000	0.000
280	A	301	ILE	0	0.004	0.007	37.283	0.003	0.003	0.000	0.000	0.000	0.000
281	A	302	GLY	0	0.026	0.013	39.289	0.000	0.000	0.000	0.000	0.000	0.000
282	A	303	LYS	1	0.780	0.878	37.403	-0.135	-0.135	0.000	0.000	0.000	0.000
283	A	304	ASN	0	-0.003	0.000	36.552	0.007	0.007	0.000	0.000	0.000	0.000
284	A	305	ASP	-1	-0.749	-0.832	40.418	0.099	0.099	0.000	0.000	0.000	0.000
285	A	306	ARG	1	0.807	0.914	43.653	-0.084	-0.084	0.000	0.000	0.000	0.000
286	A	307	MET	0	-0.022	0.018	39.354	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	308	VAL	0	0.004	-0.010	44.179	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	309	SER	0	-0.052	-0.012	43.791	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	310	ILE	0	-0.029	-0.034	44.634	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	311	ASN	0	0.023	0.014	44.351	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	312	SER	0	-0.014	-0.032	46.819	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	313	CYS	0	0.008	0.002	48.421	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	314	LEU	0	0.036	0.019	49.259	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	315	GLU	-1	-0.790	-0.892	53.014	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	316	MET	0	-0.025	-0.002	55.562	0.003	0.003	0.000	0.000	0.000	0.000
296	A	317	ASP	-1	-0.629	-0.823	57.912	0.014	0.014	0.000	0.000	0.000	0.000
297	A	318	LEU	0	-0.052	-0.019	61.161	0.002	0.002	0.000	0.000	0.000	0.000
298	A	319	MET	0	-0.115	-0.052	61.881	0.002	0.002	0.000	0.000	0.000	0.000
299	A	320	GLY	0	-0.049	-0.032	58.650	0.003	0.003	0.000	0.000	0.000	0.000
300	A	321	GLN	0	-0.047	-0.043	56.275	0.004	0.004	0.000	0.000	0.000	0.000
301	A	322	ALA	0	0.077	0.031	52.586	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	337	GLY	0	0.080	0.027	40.122	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	338	GLN	0	-0.052	-0.046	40.792	0.008	0.008	0.000	0.000	0.000	0.000
304	A	339	VAL	0	0.040	0.022	44.107	0.003	0.003	0.000	0.000	0.000	0.000
305	A	340	ASP	-1	-0.759	-0.862	39.734	0.051	0.051	0.000	0.000	0.000	0.000
306	A	341	PHE	0	0.063	-0.002	37.453	0.006	0.006	0.000	0.000	0.000	0.000
307	A	342	LEU	0	-0.020	0.014	43.014	0.003	0.003	0.000	0.000	0.000	0.000
308	A	343	ARG	1	0.920	0.942	44.957	-0.045	-0.045	0.000	0.000	0.000	0.000
309	A	344	GLY	0	0.004	0.001	42.657	0.004	0.004	0.000	0.000	0.000	0.000
310	A	345	ALA	0	-0.005	-0.014	43.654	0.005	0.005	0.000	0.000	0.000	0.000
311	A	346	LYS	1	0.755	0.873	45.645	-0.052	-0.052	0.000	0.000	0.000	0.000
312	A	347	ARG	1	0.899	0.951	43.877	-0.075	-0.075	0.000	0.000	0.000	0.000
313	A	348	SER	0	-0.065	-0.019	43.706	0.002	0.002	0.000	0.000	0.000	0.000
314	A	349	LYS	1	0.839	0.872	44.869	-0.112	-0.112	0.000	0.000	0.000	0.000
315	A	350	GLY	0	-0.036	-0.027	47.668	0.002	0.002	0.000	0.000	0.000	0.000
316	A	351	GLY	0	0.029	0.049	47.483	0.000	0.000	0.000	0.000	0.000	0.000
317	A	352	ILE	0	-0.077	-0.047	48.246	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	353	SER	0	0.037	0.018	48.214	0.000	0.000	0.000	0.000	0.000	0.000
319	A	354	ILE	0	0.002	-0.011	49.139	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	355	MET	0	-0.006	0.013	49.517	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	356	ALA	0	0.044	0.022	50.692	0.000	0.000	0.000	0.000	0.000	0.000
322	A	357	PHE	0	0.001	0.016	51.381	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	358	PRO	0	0.028	0.002	53.171	0.001	0.001	0.000	0.000	0.000	0.000
324	A	359	SER	0	-0.007	-0.039	56.402	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	360	THR	0	-0.107	-0.045	59.241	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	361	ALA	0	0.032	0.007	57.766	0.000	0.000	0.000	0.000	0.000	0.000
327	A	362	LYS	1	0.855	0.915	58.390	0.013	0.013	0.000	0.000	0.000	0.000
328	A	363	LYS	1	0.967	0.982	59.862	0.011	0.011	0.000	0.000	0.000	0.000
329	A	364	GLY	0	0.043	0.024	61.667	0.000	0.000	0.000	0.000	0.000	0.000
330	A	365	THR	0	-0.037	-0.028	63.351	0.000	0.000	0.000	0.000	0.000	0.000
331	A	366	GLU	-1	-0.811	-0.904	60.991	-0.010	-0.010	0.000	0.000	0.000	0.000
332	A	367	SER	0	0.014	0.010	61.539	0.001	0.001	0.000	0.000	0.000	0.000
333	A	368	ARG	1	0.852	0.932	54.499	0.001	0.001	0.000	0.000	0.000	0.000
334	A	369	ILE	0	-0.003	0.007	58.846	0.002	0.002	0.000	0.000	0.000	0.000
335	A	370	VAL	0	0.054	0.026	61.066	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	371	PRO	0	0.033	0.016	63.454	0.002	0.002	0.000	0.000	0.000	0.000
337	A	372	ILE	0	-0.050	-0.017	63.391	0.002	0.002	0.000	0.000	0.000	0.000
338	A	373	LEU	0	-0.017	0.014	57.201	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	374	LYS	1	0.786	0.875	56.703	0.004	0.004	0.000	0.000	0.000	0.000
340	A	375	GLU	-1	-0.858	-0.936	53.758	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	376	GLY	0	0.018	0.013	52.284	0.002	0.002	0.000	0.000	0.000	0.000
342	A	377	ALA	0	-0.013	-0.011	52.472	0.002	0.002	0.000	0.000	0.000	0.000
343	A	378	CYS	0	0.003	-0.001	50.191	0.001	0.001	0.000	0.000	0.000	0.000
344	A	379	VAL	0	0.011	0.000	47.297	0.002	0.002	0.000	0.000	0.000	0.000
345	A	380	THR	0	-0.016	0.005	50.756	0.003	0.003	0.000	0.000	0.000	0.000
346	A	381	THR	0	-0.003	0.015	51.596	0.003	0.003	0.000	0.000	0.000	0.000
347	A	382	GLY	0	-0.023	-0.012	53.158	0.000	0.000	0.000	0.000	0.000	0.000
348	A	383	ARG	1	0.879	0.933	55.114	-0.022	-0.022	0.000	0.000	0.000	0.000
349	A	384	ASN	0	-0.096	-0.031	54.479	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	385	GLU	-1	-0.819	-0.901	50.052	0.043	0.043	0.000	0.000	0.000	0.000
351	A	386	VAL	0	-0.004	0.008	51.741	0.003	0.003	0.000	0.000	0.000	0.000
352	A	387	ASP	-1	-0.879	-0.917	52.136	0.048	0.048	0.000	0.000	0.000	0.000
353	A	388	TYR	0	0.038	-0.008	53.870	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	389	VAL	0	0.036	0.025	54.252	0.000	0.000	0.000	0.000	0.000	0.000
355	A	390	VAL	0	-0.012	-0.007	54.294	0.000	0.000	0.000	0.000	0.000	0.000
356	A	391	THR	0	0.030	0.024	55.670	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	392	GLU	-1	-0.790	-0.854	57.831	0.009	0.009	0.000	0.000	0.000	0.000
358	A	393	TYR	0	-0.081	-0.049	59.014	0.000	0.000	0.000	0.000	0.000	0.000
359	A	394	GLY	0	0.000	0.010	60.084	0.001	0.001	0.000	0.000	0.000	0.000
360	A	395	VAL	0	-0.025	-0.023	57.610	0.000	0.000	0.000	0.000	0.000	0.000
361	A	396	ALA	0	0.051	0.036	58.920	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	397	ARG	1	0.894	0.945	58.813	-0.036	-0.036	0.000	0.000	0.000	0.000
363	A	398	LEU	0	0.028	0.018	56.890	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	399	ARG	1	0.937	0.954	56.008	-0.050	-0.050	0.000	0.000	0.000	0.000
365	A	400	GLY	0	-0.066	-0.028	58.258	0.000	0.000	0.000	0.000	0.000	0.000
366	A	401	ALA	0	0.020	0.030	61.678	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	402	THR	0	-0.059	-0.072	63.873	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	403	LEU	0	0.032	0.003	64.594	0.000	0.000	0.000	0.000	0.000	0.000
369	A	404	ARG	1	0.952	0.966	66.673	-0.024	-0.024	0.000	0.000	0.000	0.000
370	A	405	GLN	0	0.096	0.086	66.466	0.000	0.000	0.000	0.000	0.000	0.000
371	A	406	ARG	1	0.898	0.966	58.060	-0.030	-0.030	0.000	0.000	0.000	0.000
372	A	407	ALA	0	0.047	0.028	64.105	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	408	GLU	-1	-0.852	-0.940	66.276	0.020	0.020	0.000	0.000	0.000	0.000
374	A	409	ALA	0	-0.015	0.004	64.141	0.000	0.000	0.000	0.000	0.000	0.000
375	A	410	LEU	0	-0.019	-0.027	59.489	0.000	0.000	0.000	0.000	0.000	0.000
376	A	411	THR	0	-0.007	-0.004	63.431	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	412	ALA	0	-0.031	-0.005	66.052	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	413	ILE	0	-0.036	-0.020	59.396	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	414	ALA	0	0.031	0.016	62.284	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	415	HIS	0	0.014	0.024	63.657	0.001	0.001	0.000	0.000	0.000	0.000
381	A	416	PRO	0	0.001	-0.022	65.174	0.000	0.000	0.000	0.000	0.000	0.000
382	A	417	ASP	-1	-0.905	-0.957	68.432	0.000	0.000	0.000	0.000	0.000	0.000
383	A	418	PHE	0	0.002	-0.015	64.928	0.000	0.000	0.000	0.000	0.000	0.000
384	A	419	ARG	1	0.868	0.954	65.782	-0.011	-0.011	0.000	0.000	0.000	0.000
385	A	420	PRO	0	0.053	0.035	69.931	0.001	0.001	0.000	0.000	0.000	0.000
386	A	421	ALA	0	-0.003	0.006	70.575	0.000	0.000	0.000	0.000	0.000	0.000
387	A	422	LEU	0	-0.039	-0.046	65.635	0.001	0.001	0.000	0.000	0.000	0.000
388	A	423	GLU	-1	-0.915	-0.961	69.992	0.014	0.014	0.000	0.000	0.000	0.000
389	A	424	GLU	-1	-0.975	-0.983	72.575	0.007	0.007	0.000	0.000	0.000	0.000
390	A	425	GLU	-1	-0.962	-0.987	69.603	0.007	0.007	0.000	0.000	0.000	0.000
391	A	426	ILE	0	-0.025	-0.016	68.824	0.001	0.001	0.000	0.000	0.000	0.000
392	A	427	ARG	1	1.012	1.008	72.339	-0.010	-0.010	0.000	0.000	0.000	0.000
393	A	428	ARG	1	0.921	0.971	73.788	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	429	ARG	1	0.881	0.936	68.557	-0.011	-0.011	0.000	0.000	0.000	0.000
395	A	430	PHE	0	-0.055	0.001	71.131	0.002	0.002	0.000	0.000	0.000	0.000

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