FMO DATABASE

FMODB ID: LN119

Calculation Name: 3G4O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G4O

Chain ID: A

ChEMBL ID:

UniProt ID: P09167

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	437
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6788147.536659
FMO2-HF: Nuclear repulsion	6617756.913882
FMO2-HF: Total energy	-170390.622777
FMO2-MP2: Total energy	-170892.394745

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:GLU)

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

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.
-39.808	-36.619	-0.001	-1.245	-1.942	0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.977 / q_NPA : -0.997

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	VAL	0	0.015	0.004	3.885	1.239	2.723	-0.011	-0.578	-0.896	0.003
4	A	5	TYR	0	0.036	0.007	5.362	-3.758	-3.655	-0.001	-0.003	-0.098	0.000
5	A	6	PRO	0	0.039	-0.007	8.352	-0.482	-0.482	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.796	-0.856	11.397	21.775	21.775	0.000	0.000	0.000	0.000
7	A	8	GLN	0	-0.033	-0.018	9.235	0.507	0.507	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.006	0.016	9.506	0.433	0.433	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.802	0.885	12.289	-21.558	-21.558	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.016	0.027	14.906	0.866	0.866	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.032	0.009	14.572	-0.726	-0.726	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.002	-0.011	19.183	0.100	0.100	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.004	-0.006	19.455	-0.591	-0.591	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.045	0.025	22.304	-0.294	-0.294	0.000	0.000	0.000	0.000
15	A	16	GLN	0	0.022	-0.002	20.412	0.597	0.597	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.019	0.017	16.856	0.054	0.054	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.055	-0.009	16.295	1.030	1.030	0.000	0.000	0.000	0.000
18	A	19	CYS	0	-0.071	-0.026	11.491	1.046	1.046	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.032	0.011	16.155	-0.965	-0.965	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.786	-0.892	15.421	19.152	19.152	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.781	0.869	12.944	-18.269	-18.269	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.015	0.013	10.778	1.626	1.626	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.804	0.880	3.249	-59.099	-58.021	0.014	-0.589	-0.503	0.005
24	A	25	PRO	0	0.056	0.004	9.990	0.963	0.963	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.010	0.021	9.079	3.516	3.516	0.000	0.000	0.000	0.000
26	A	27	ASN	0	0.034	0.012	7.178	-5.316	-5.316	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.916	0.941	10.681	-19.395	-19.395	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.827	-0.907	8.801	23.005	23.005	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.779	-0.857	5.393	46.881	46.984	-0.001	-0.003	-0.099	0.000
30	A	31	ALA	0	0.027	0.016	8.524	-1.331	-1.331	0.000	0.000	0.000	0.000
31	A	32	GLN	0	0.024	0.010	12.011	-2.047	-2.047	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.089	-0.059	8.636	-0.283	-0.283	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.017	0.006	9.448	-0.697	-0.697	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.898	0.967	12.095	-16.997	-16.997	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.016	-0.011	15.347	-0.536	-0.536	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.018	-0.002	13.994	-0.437	-0.437	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.030	0.021	11.992	-0.519	-0.519	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.004	0.008	16.155	-0.743	-0.743	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.008	0.013	19.116	-0.781	-0.781	0.000	0.000	0.000	0.000
40	A	41	MET	0	-0.085	-0.038	15.980	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	42	MET	0	-0.079	-0.007	19.614	0.329	0.329	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.046	0.021	22.212	-0.421	-0.421	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.032	0.007	25.658	0.516	0.516	0.000	0.000	0.000	0.000
44	A	45	TRP	0	0.019	-0.003	27.384	0.185	0.185	0.000	0.000	0.000	0.000
45	A	46	GLN	0	0.002	0.015	21.541	-0.527	-0.527	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.016	0.001	23.214	0.178	0.178	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.012	-0.013	19.051	-0.361	-0.361	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.005	0.001	18.426	0.277	0.277	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.014	-0.005	13.433	0.853	0.853	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.003	-0.017	11.522	-0.892	-0.892	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.042	-0.034	13.260	-0.826	-0.826	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.041	0.033	16.246	-0.583	-0.583	0.000	0.000	0.000	0.000
53	A	54	TRP	0	0.010	0.022	16.343	-0.848	-0.848	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.040	-0.013	18.190	0.235	0.235	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.027	0.007	16.186	0.153	0.153	0.000	0.000	0.000	0.000
56	A	57	MET	0	-0.039	-0.008	19.235	-0.526	-0.526	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.058	0.033	21.777	0.379	0.379	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.030	0.002	23.300	-0.129	-0.129	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.021	0.007	25.033	-0.264	-0.264	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.052	-0.032	25.373	-0.448	-0.448	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.016	-0.012	25.312	0.342	0.342	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.036	0.020	21.264	0.353	0.353	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.876	-0.929	20.160	13.289	13.289	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.021	-0.023	15.315	0.373	0.373	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.832	0.899	19.425	-12.456	-12.456	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.036	0.005	20.532	0.495	0.495	0.000	0.000	0.000	0.000
67	A	68	GLY	0	-0.006	-0.012	21.711	-0.648	-0.648	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.038	-0.017	21.839	0.382	0.382	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.007	-0.001	21.535	-0.498	-0.498	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.020	-0.007	22.274	0.481	0.481	0.000	0.000	0.000	0.000
71	A	72	ASN	0	0.001	0.007	21.242	0.395	0.395	0.000	0.000	0.000	0.000
72	A	73	THR	0	0.033	0.033	15.011	-0.044	-0.044	0.000	0.000	0.000	0.000
73	A	74	TRP	0	0.033	-0.001	13.848	0.286	0.286	0.000	0.000	0.000	0.000
74	A	76	TYR	0	0.050	0.024	4.263	-5.158	-4.893	-0.001	-0.056	-0.208	0.000
75	A	77	PRO	0	0.024	0.014	8.235	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.033	-0.029	6.766	4.503	4.503	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.030	-0.018	6.952	4.958	4.958	0.000	0.000	0.000	0.000
78	A	80	PRO	0	-0.001	0.021	4.521	-4.587	-4.431	-0.001	-0.016	-0.138	0.000
79	A	81	VAL	0	0.004	-0.006	7.798	-0.361	-0.361	0.000	0.000	0.000	0.000
80	A	82	THR	0	0.043	0.024	5.746	-0.610	-0.610	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.035	0.019	7.831	-3.016	-3.016	0.000	0.000	0.000	0.000
82	A	84	GLH	0	-0.008	-0.023	9.793	-1.832	-1.832	0.000	0.000	0.000	0.000
83	A	85	ILE	0	0.013	0.016	11.952	0.161	0.161	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.009	0.018	12.931	-0.151	-0.151	0.000	0.000	0.000	0.000
85	A	87	THR	0	0.008	0.008	14.737	-0.610	-0.610	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.003	0.004	17.555	0.031	0.031	0.000	0.000	0.000	0.000
87	A	89	SER	0	0.053	0.020	19.540	-0.196	-0.196	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.035	0.026	22.311	-0.136	-0.136	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.050	-0.021	25.468	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.834	-0.908	28.180	9.070	9.070	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.037	-0.010	31.040	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	94	PRO	0	0.022	0.010	34.507	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.696	-0.846	37.824	7.283	7.283	0.000	0.000	0.000	0.000
94	A	96	GLY	0	-0.002	0.005	40.387	-0.072	-0.072	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.793	-0.892	42.969	6.556	6.556	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.777	-0.860	41.523	7.328	7.328	0.000	0.000	0.000	0.000
97	A	99	VAL	0	0.000	-0.012	41.521	0.172	0.172	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.815	-0.888	42.683	6.993	6.993	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.018	0.001	37.212	0.165	0.165	0.000	0.000	0.000	0.000
100	A	102	GLN	0	0.006	0.018	37.614	0.114	0.114	0.000	0.000	0.000	0.000
101	A	103	TRP	0	0.021	0.017	37.984	0.144	0.144	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.778	0.865	37.103	-7.301	-7.301	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.004	0.017	31.089	0.156	0.156	0.000	0.000	0.000	0.000
104	A	106	VAL	0	-0.024	-0.019	34.173	0.164	0.164	0.000	0.000	0.000	0.000
105	A	107	HIS	1	0.842	0.913	36.273	-7.575	-7.575	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.764	-0.837	31.481	9.416	9.416	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.036	0.009	32.457	0.273	0.273	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.047	0.016	28.578	0.203	0.203	0.000	0.000	0.000	0.000
109	A	111	ASN	0	-0.111	-0.084	26.959	0.922	0.922	0.000	0.000	0.000	0.000
110	A	112	PHE	0	0.043	0.037	27.804	0.257	0.257	0.000	0.000	0.000	0.000
111	A	113	ILE	0	0.028	0.034	30.030	0.189	0.189	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.814	0.899	27.918	-9.322	-9.322	0.000	0.000	0.000	0.000
113	A	115	PRO	0	-0.035	-0.012	25.110	0.205	0.205	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.033	0.003	26.519	0.202	0.202	0.000	0.000	0.000	0.000
115	A	117	SER	0	0.024	0.008	28.896	-0.111	-0.111	0.000	0.000	0.000	0.000
116	A	118	TYR	0	-0.026	-0.027	25.246	-0.042	-0.042	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.009	0.022	24.307	0.251	0.251	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.022	0.014	26.190	0.108	0.108	0.000	0.000	0.000	0.000
119	A	121	HIS	0	0.040	0.023	27.101	-0.235	-0.235	0.000	0.000	0.000	0.000
120	A	122	TYR	0	-0.021	-0.019	22.733	0.089	0.089	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.009	-0.014	24.632	0.317	0.317	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.000	0.001	27.101	-0.141	-0.141	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.055	-0.024	29.874	-0.236	-0.236	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.009	-0.012	32.583	0.175	0.175	0.000	0.000	0.000	0.000
125	A	127	TRP	0	-0.029	-0.017	35.359	0.021	0.021	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.004	0.015	32.000	-0.144	-0.144	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.038	0.001	34.231	0.246	0.246	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.020	0.001	36.841	-0.097	-0.097	0.000	0.000	0.000	0.000
129	A	131	ASN	0	-0.024	-0.011	40.438	0.242	0.242	0.000	0.000	0.000	0.000
130	A	132	ASN	0	-0.044	-0.011	42.745	-0.090	-0.090	0.000	0.000	0.000	0.000
131	A	133	SER	0	-0.058	-0.048	36.954	0.031	0.031	0.000	0.000	0.000	0.000
132	A	134	GLN	0	0.003	0.014	36.904	0.043	0.043	0.000	0.000	0.000	0.000
133	A	135	TYR	0	-0.062	-0.029	32.513	0.319	0.319	0.000	0.000	0.000	0.000
134	A	136	VAL	0	0.001	0.007	29.372	-0.147	-0.147	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.002	-0.012	31.822	0.191	0.191	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.850	-0.899	33.146	8.745	8.745	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.798	-0.898	36.161	7.146	7.146	0.000	0.000	0.000	0.000
138	A	140	MET	0	-0.013	0.015	34.845	-0.047	-0.047	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.803	-0.880	39.019	6.943	6.943	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.056	-0.042	37.772	0.158	0.158	0.000	0.000	0.000	0.000
141	A	143	THR	0	0.000	0.007	40.812	-0.173	-0.173	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.799	0.895	42.630	-6.873	-6.873	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.835	-0.921	43.313	6.814	6.814	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.035	0.019	44.079	0.136	0.136	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.845	-0.936	41.245	7.440	7.440	0.000	0.000	0.000	0.000
146	A	148	GLY	0	-0.001	0.000	40.544	0.116	0.116	0.000	0.000	0.000	0.000
147	A	149	TRP	0	-0.015	-0.027	38.840	-0.256	-0.256	0.000	0.000	0.000	0.000
148	A	150	VAL	0	0.003	0.006	38.818	0.229	0.229	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.003	-0.002	35.230	-0.091	-0.091	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.832	0.915	37.605	-7.104	-7.104	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.037	0.020	38.757	-0.058	-0.058	0.000	0.000	0.000	0.000
152	A	154	ASN	0	-0.024	-0.030	39.731	-0.146	-0.146	0.000	0.000	0.000	0.000
153	A	155	ASN	0	-0.012	-0.032	43.222	0.200	0.200	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.854	-0.898	45.707	6.183	6.183	0.000	0.000	0.000	0.000
155	A	157	GLY	0	-0.021	-0.007	48.246	0.084	0.084	0.000	0.000	0.000	0.000
156	A	158	GLY	0	-0.024	-0.018	48.561	-0.099	-0.099	0.000	0.000	0.000	0.000
157	A	159	CYS	0	-0.014	0.011	41.805	0.112	0.112	0.000	0.000	0.000	0.000
158	A	160	ASP	-1	-0.851	-0.910	43.861	6.620	6.620	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.012	-0.009	42.129	0.188	0.188	0.000	0.000	0.000	0.000
160	A	162	TYR	0	-0.041	-0.039	41.461	-0.057	-0.057	0.000	0.000	0.000	0.000
161	A	163	ARG	1	0.843	0.896	41.880	-7.197	-7.197	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.058	0.045	42.777	0.033	0.033	0.000	0.000	0.000	0.000
163	A	166	ASP	-1	-0.882	-0.936	41.609	7.121	7.121	0.000	0.000	0.000	0.000
164	A	167	LYS	1	0.774	0.877	39.449	-7.046	-7.046	0.000	0.000	0.000	0.000
165	A	168	THR	0	-0.011	-0.005	34.759	-0.047	-0.047	0.000	0.000	0.000	0.000
166	A	169	ALA	0	-0.033	-0.001	37.666	-0.042	-0.042	0.000	0.000	0.000	0.000
167	A	170	ILE	0	0.003	0.007	31.965	0.168	0.168	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.825	0.908	35.911	-7.551	-7.551	0.000	0.000	0.000	0.000
169	A	172	VAL	0	-0.026	0.006	33.372	0.290	0.290	0.000	0.000	0.000	0.000
170	A	173	SER	0	0.056	0.011	36.081	-0.295	-0.295	0.000	0.000	0.000	0.000
171	A	174	ASN	0	-0.075	-0.049	36.069	0.085	0.085	0.000	0.000	0.000	0.000
172	A	175	PHE	0	-0.019	-0.001	35.167	0.213	0.213	0.000	0.000	0.000	0.000
173	A	176	ALA	0	0.010	0.016	35.569	-0.227	-0.227	0.000	0.000	0.000	0.000
174	A	177	TYR	0	-0.011	-0.042	35.053	0.304	0.304	0.000	0.000	0.000	0.000
175	A	178	ASN	0	-0.002	0.002	32.487	-0.341	-0.341	0.000	0.000	0.000	0.000
176	A	179	LEU	0	0.015	0.007	33.685	0.265	0.265	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.777	-0.878	30.085	10.012	10.012	0.000	0.000	0.000	0.000
178	A	181	PRO	0	0.000	0.015	33.158	-0.129	-0.129	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.873	-0.948	30.646	9.578	9.578	0.000	0.000	0.000	0.000
180	A	183	SER	0	-0.155	-0.079	31.546	0.000	0.000	0.000	0.000	0.000	0.000
181	A	184	PHE	0	0.008	0.010	32.426	-0.124	-0.124	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.915	0.959	33.246	-8.691	-8.691	0.000	0.000	0.000	0.000
183	A	186	HIS	1	0.867	0.924	37.393	-7.608	-7.608	0.000	0.000	0.000	0.000
184	A	187	GLY	0	-0.005	0.012	40.477	0.138	0.138	0.000	0.000	0.000	0.000
185	A	188	ASP	-1	-0.905	-0.949	42.984	6.815	6.815	0.000	0.000	0.000	0.000
186	A	189	VAL	0	-0.049	-0.031	44.793	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	190	THR	0	-0.006	-0.004	47.461	-0.084	-0.084	0.000	0.000	0.000	0.000
188	A	191	GLN	0	0.000	0.005	51.285	-0.082	-0.082	0.000	0.000	0.000	0.000
189	A	192	SER	0	0.011	-0.033	49.183	0.206	0.206	0.000	0.000	0.000	0.000
190	A	193	ASP	-1	-0.905	-0.915	51.226	5.671	5.671	0.000	0.000	0.000	0.000
191	A	194	ARG	1	0.844	0.897	50.646	-6.037	-6.037	0.000	0.000	0.000	0.000
192	A	195	GLN	0	0.028	0.027	54.775	-0.042	-0.042	0.000	0.000	0.000	0.000
193	A	196	LEU	0	-0.031	-0.016	58.563	0.022	0.022	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.023	-0.013	59.999	-0.083	-0.083	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.813	0.892	62.256	-4.794	-4.794	0.000	0.000	0.000	0.000
196	A	199	THR	0	0.006	0.004	62.237	0.100	0.100	0.000	0.000	0.000	0.000
197	A	200	VAL	0	0.011	0.011	63.485	-0.104	-0.104	0.000	0.000	0.000	0.000
198	A	201	VAL	0	0.000	-0.001	64.348	0.066	0.066	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.010	-0.006	66.837	-0.075	-0.075	0.000	0.000	0.000	0.000
200	A	203	TRP	0	-0.003	-0.012	67.978	0.038	0.038	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.019	0.024	66.033	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	205	VAL	0	-0.011	-0.023	68.059	0.010	0.010	0.000	0.000	0.000	0.000
203	A	206	ASN	0	-0.013	-0.018	69.029	0.013	0.013	0.000	0.000	0.000	0.000
204	A	207	ASP	-1	-0.835	-0.926	71.131	4.290	4.290	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.027	-0.010	72.100	-0.044	-0.044	0.000	0.000	0.000	0.000
206	A	209	ASP	-1	-0.846	-0.919	73.265	4.221	4.221	0.000	0.000	0.000	0.000
207	A	210	THR	0	-0.013	-0.024	68.908	0.000	0.000	0.000	0.000	0.000	0.000
208	A	211	PRO	0	-0.042	-0.008	65.895	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	212	GLN	0	0.007	0.011	66.193	0.052	0.052	0.000	0.000	0.000	0.000
210	A	213	SER	0	0.007	-0.029	60.259	0.071	0.071	0.000	0.000	0.000	0.000
211	A	214	GLY	0	0.006	0.004	59.436	-0.048	-0.048	0.000	0.000	0.000	0.000
212	A	215	TYR	0	-0.005	0.002	60.408	0.025	0.025	0.000	0.000	0.000	0.000
213	A	216	ASP	-1	-0.790	-0.865	56.304	5.727	5.727	0.000	0.000	0.000	0.000
214	A	217	VAL	0	-0.033	-0.009	59.584	-0.074	-0.074	0.000	0.000	0.000	0.000
215	A	218	THR	0	-0.004	0.010	57.453	0.015	0.015	0.000	0.000	0.000	0.000
216	A	219	LEU	0	-0.005	0.009	58.517	-0.118	-0.118	0.000	0.000	0.000	0.000
217	A	220	ARG	1	0.883	0.923	57.077	-5.328	-5.328	0.000	0.000	0.000	0.000
218	A	221	TYR	0	0.032	0.013	54.189	-0.101	-0.101	0.000	0.000	0.000	0.000
219	A	222	ASP	-1	-0.811	-0.866	57.509	5.441	5.441	0.000	0.000	0.000	0.000
220	A	223	THR	0	-0.047	-0.036	53.010	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	224	ALA	0	0.044	0.016	55.791	-0.048	-0.048	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.066	-0.042	50.354	0.151	0.151	0.000	0.000	0.000	0.000
223	A	226	ASN	0	-0.017	0.011	53.774	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	227	TRP	0	-0.003	-0.010	47.384	0.088	0.088	0.000	0.000	0.000	0.000
225	A	228	SER	0	-0.017	-0.021	51.593	-0.086	-0.086	0.000	0.000	0.000	0.000
226	A	229	LYS	1	0.833	0.915	44.834	-6.647	-6.647	0.000	0.000	0.000	0.000
227	A	230	THR	0	-0.014	-0.016	49.012	-0.036	-0.036	0.000	0.000	0.000	0.000
228	A	231	ASN	0	-0.023	-0.037	45.984	0.278	0.278	0.000	0.000	0.000	0.000
229	A	232	THR	0	-0.013	-0.011	44.912	-0.165	-0.165	0.000	0.000	0.000	0.000
230	A	233	TYR	0	-0.014	0.017	44.091	-0.127	-0.127	0.000	0.000	0.000	0.000
231	A	234	GLY	0	0.109	0.059	46.059	0.049	0.049	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.067	-0.025	38.389	0.041	0.041	0.000	0.000	0.000	0.000
233	A	236	SER	0	-0.020	-0.030	42.559	0.077	0.077	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.908	-0.957	43.880	6.386	6.386	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.816	0.905	42.090	-7.044	-7.044	0.000	0.000	0.000	0.000
236	A	239	VAL	0	-0.037	0.008	38.742	0.166	0.166	0.000	0.000	0.000	0.000
237	A	240	THR	0	-0.028	-0.001	39.018	-0.157	-0.157	0.000	0.000	0.000	0.000
238	A	241	THR	0	0.028	0.006	36.177	0.220	0.220	0.000	0.000	0.000	0.000
239	A	242	LYS	1	0.956	0.980	31.198	-9.868	-9.868	0.000	0.000	0.000	0.000
240	A	243	ASN	0	-0.016	-0.017	32.447	-0.120	-0.120	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.870	0.928	36.821	-7.317	-7.317	0.000	0.000	0.000	0.000
242	A	245	PHE	0	-0.001	0.000	37.647	0.156	0.156	0.000	0.000	0.000	0.000
243	A	246	LYS	1	0.918	0.941	39.588	-7.167	-7.167	0.000	0.000	0.000	0.000
244	A	247	TRP	0	0.000	-0.004	40.537	0.212	0.212	0.000	0.000	0.000	0.000
245	A	248	PRO	0	0.000	0.007	38.741	-0.036	-0.036	0.000	0.000	0.000	0.000
246	A	249	LEU	0	0.007	0.012	40.805	-0.137	-0.137	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.045	-0.029	41.349	0.193	0.193	0.000	0.000	0.000	0.000
248	A	251	GLY	0	0.032	0.021	43.492	-0.157	-0.157	0.000	0.000	0.000	0.000
249	A	252	GLU	-1	-0.881	-0.942	45.228	6.367	6.367	0.000	0.000	0.000	0.000
250	A	253	THR	0	-0.035	-0.012	47.744	-0.061	-0.061	0.000	0.000	0.000	0.000
251	A	254	GLU	-1	-0.906	-0.946	47.307	6.516	6.516	0.000	0.000	0.000	0.000
252	A	255	LEU	0	-0.004	0.007	46.283	-0.145	-0.145	0.000	0.000	0.000	0.000
253	A	256	SER	0	-0.034	-0.010	46.806	0.198	0.198	0.000	0.000	0.000	0.000
254	A	257	ILE	0	0.047	0.021	46.181	-0.108	-0.108	0.000	0.000	0.000	0.000
255	A	258	GLU	-1	-0.884	-0.928	43.733	7.212	7.212	0.000	0.000	0.000	0.000
256	A	259	ILE	0	0.000	0.031	41.746	-0.155	-0.155	0.000	0.000	0.000	0.000
257	A	260	ALA	0	0.017	-0.003	42.363	0.177	0.177	0.000	0.000	0.000	0.000
258	A	261	ALA	0	0.016	-0.003	39.763	0.073	0.073	0.000	0.000	0.000	0.000
259	A	262	ASN	0	-0.085	-0.045	40.371	-0.029	-0.029	0.000	0.000	0.000	0.000
260	A	263	GLN	0	0.008	0.000	41.988	-0.132	-0.132	0.000	0.000	0.000	0.000
261	A	264	SER	0	-0.030	-0.030	43.475	0.112	0.112	0.000	0.000	0.000	0.000
262	A	265	TRP	0	0.074	0.034	41.291	-0.094	-0.094	0.000	0.000	0.000	0.000
263	A	266	ALA	0	0.032	0.029	44.349	-0.100	-0.100	0.000	0.000	0.000	0.000
264	A	267	SER	0	-0.079	-0.045	47.530	-0.166	-0.166	0.000	0.000	0.000	0.000
265	A	268	GLN	0	-0.026	-0.010	44.040	-0.113	-0.113	0.000	0.000	0.000	0.000
266	A	269	ASN	0	0.021	-0.002	47.882	0.217	0.217	0.000	0.000	0.000	0.000
267	A	270	GLY	0	0.059	0.031	50.240	-0.061	-0.061	0.000	0.000	0.000	0.000
268	A	271	GLY	0	-0.065	-0.018	51.898	0.032	0.032	0.000	0.000	0.000	0.000
269	A	272	SER	0	-0.032	-0.025	53.850	-0.026	-0.026	0.000	0.000	0.000	0.000
270	A	273	THR	0	-0.031	-0.010	51.451	-0.021	-0.021	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.069	0.032	54.918	-0.043	-0.043	0.000	0.000	0.000	0.000
272	A	275	THR	0	-0.082	-0.037	51.434	0.072	0.072	0.000	0.000	0.000	0.000
273	A	276	SER	0	0.031	0.004	54.692	0.016	0.016	0.000	0.000	0.000	0.000
274	A	277	LEU	0	-0.028	0.007	50.618	0.065	0.065	0.000	0.000	0.000	0.000
275	A	278	SER	0	-0.034	-0.039	53.480	-0.126	-0.126	0.000	0.000	0.000	0.000
276	A	279	GLN	0	0.008	0.042	52.490	0.184	0.184	0.000	0.000	0.000	0.000
277	A	280	SER	0	-0.010	-0.072	54.431	-0.151	-0.151	0.000	0.000	0.000	0.000
278	A	281	VAL	0	0.022	0.026	55.038	0.079	0.079	0.000	0.000	0.000	0.000
279	A	282	ARG	1	0.869	0.939	53.136	-5.900	-5.900	0.000	0.000	0.000	0.000
280	A	283	PRO	0	0.010	0.018	57.919	0.045	0.045	0.000	0.000	0.000	0.000
281	A	284	THR	0	-0.023	-0.017	60.098	0.023	0.023	0.000	0.000	0.000	0.000
282	A	285	VAL	0	-0.013	0.015	62.094	0.007	0.007	0.000	0.000	0.000	0.000
283	A	286	PRO	0	0.019	0.001	65.678	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	287	ALA	0	0.034	0.027	68.175	-0.023	-0.023	0.000	0.000	0.000	0.000
285	A	288	ARG	1	0.847	0.935	71.590	-4.148	-4.148	0.000	0.000	0.000	0.000
286	A	289	SER	0	-0.030	-0.016	70.254	-0.047	-0.047	0.000	0.000	0.000	0.000
287	A	290	LYS	1	0.846	0.936	69.679	-4.390	-4.390	0.000	0.000	0.000	0.000
288	A	291	ILE	0	0.029	0.012	63.449	0.008	0.008	0.000	0.000	0.000	0.000
289	A	292	PRO	0	-0.002	0.022	65.221	-0.032	-0.032	0.000	0.000	0.000	0.000
290	A	293	VAL	0	-0.016	-0.025	63.079	0.093	0.093	0.000	0.000	0.000	0.000
291	A	294	LYS	1	0.791	0.869	57.934	-5.529	-5.529	0.000	0.000	0.000	0.000
292	A	295	ILE	0	0.001	-0.001	58.765	0.093	0.093	0.000	0.000	0.000	0.000
293	A	296	GLU	-1	-0.801	-0.857	57.905	5.387	5.387	0.000	0.000	0.000	0.000
294	A	297	LEU	0	-0.032	-0.007	58.292	0.082	0.082	0.000	0.000	0.000	0.000
295	A	298	TYR	0	-0.009	-0.041	54.797	-0.029	-0.029	0.000	0.000	0.000	0.000
296	A	299	LYS	1	0.891	0.932	57.207	-5.316	-5.316	0.000	0.000	0.000	0.000
297	A	300	ALA	0	-0.020	-0.001	52.642	0.010	0.010	0.000	0.000	0.000	0.000
298	A	301	ASP	-1	-0.892	-0.952	53.203	5.581	5.581	0.000	0.000	0.000	0.000
299	A	302	ILE	0	0.003	0.002	48.146	0.047	0.047	0.000	0.000	0.000	0.000
300	A	303	SER	0	-0.046	-0.035	50.029	-0.120	-0.120	0.000	0.000	0.000	0.000
301	A	304	TYR	0	0.023	0.022	43.527	0.064	0.064	0.000	0.000	0.000	0.000
302	A	305	PRO	0	0.041	0.047	44.919	0.006	0.006	0.000	0.000	0.000	0.000
303	A	306	TYR	0	-0.040	-0.048	41.189	0.231	0.231	0.000	0.000	0.000	0.000
304	A	307	GLU	-1	-0.848	-0.934	36.276	8.291	8.291	0.000	0.000	0.000	0.000
305	A	308	PHE	0	-0.026	0.005	36.299	0.082	0.082	0.000	0.000	0.000	0.000
306	A	309	LYS	1	0.781	0.863	31.780	-8.890	-8.890	0.000	0.000	0.000	0.000
307	A	310	ALA	0	0.027	0.003	34.278	0.017	0.017	0.000	0.000	0.000	0.000
308	A	311	ASP	-1	-0.847	-0.888	28.801	10.482	10.482	0.000	0.000	0.000	0.000
309	A	312	VAL	0	-0.019	-0.018	31.507	-0.236	-0.236	0.000	0.000	0.000	0.000
310	A	313	SER	0	-0.065	-0.031	30.866	0.351	0.351	0.000	0.000	0.000	0.000
311	A	314	TYR	0	0.039	0.007	29.598	-0.303	-0.303	0.000	0.000	0.000	0.000
312	A	315	ASP	-1	-0.782	-0.864	31.780	9.416	9.416	0.000	0.000	0.000	0.000
313	A	316	LEU	0	-0.003	-0.004	28.622	-0.228	-0.228	0.000	0.000	0.000	0.000
314	A	317	THR	0	-0.016	-0.012	31.986	0.181	0.181	0.000	0.000	0.000	0.000
315	A	318	LEU	0	0.003	-0.003	29.141	-0.042	-0.042	0.000	0.000	0.000	0.000
316	A	319	SER	0	-0.021	-0.009	33.896	-0.076	-0.076	0.000	0.000	0.000	0.000
317	A	320	GLY	0	0.079	0.026	36.981	-0.035	-0.035	0.000	0.000	0.000	0.000
318	A	321	PHE	0	-0.059	-0.020	37.885	0.045	0.045	0.000	0.000	0.000	0.000
319	A	322	LEU	0	-0.014	-0.001	32.691	0.149	0.149	0.000	0.000	0.000	0.000
320	A	323	ARG	1	0.864	0.923	28.415	-10.395	-10.395	0.000	0.000	0.000	0.000
321	A	324	TRP	0	-0.020	-0.017	33.761	0.138	0.138	0.000	0.000	0.000	0.000
322	A	325	GLY	0	-0.008	0.002	33.690	0.069	0.069	0.000	0.000	0.000	0.000
323	A	326	GLY	0	-0.027	-0.030	29.903	0.328	0.328	0.000	0.000	0.000	0.000
324	A	327	ASN	0	-0.065	-0.049	29.373	0.081	0.081	0.000	0.000	0.000	0.000
325	A	328	ALA	0	0.048	0.027	25.316	0.174	0.174	0.000	0.000	0.000	0.000
326	A	329	TRP	0	0.026	0.027	26.672	0.363	0.363	0.000	0.000	0.000	0.000
327	A	330	TYR	0	-0.005	-0.007	27.106	-0.054	-0.054	0.000	0.000	0.000	0.000
328	A	331	THR	0	-0.041	-0.029	28.100	0.136	0.136	0.000	0.000	0.000	0.000
329	A	332	HIS	1	0.794	0.884	25.686	-11.710	-11.710	0.000	0.000	0.000	0.000
330	A	333	PRO	0	0.009	0.034	31.026	-0.175	-0.175	0.000	0.000	0.000	0.000
331	A	334	ASP	-1	-0.723	-0.872	34.825	8.863	8.863	0.000	0.000	0.000	0.000
332	A	335	ASN	0	-0.056	-0.039	36.577	0.012	0.012	0.000	0.000	0.000	0.000
333	A	336	ARG	1	0.895	0.963	38.206	-8.041	-8.041	0.000	0.000	0.000	0.000
334	A	337	PRO	0	0.018	0.029	36.846	-0.216	-0.216	0.000	0.000	0.000	0.000
335	A	338	ASN	0	0.054	0.018	38.211	0.225	0.225	0.000	0.000	0.000	0.000
336	A	339	TRP	0	-0.021	-0.010	33.340	-0.143	-0.143	0.000	0.000	0.000	0.000
337	A	340	ASN	0	0.018	-0.014	36.495	-0.090	-0.090	0.000	0.000	0.000	0.000
338	A	341	HIS	0	-0.026	0.008	29.236	-0.126	-0.126	0.000	0.000	0.000	0.000
339	A	342	THR	0	-0.042	-0.023	32.662	-0.095	-0.095	0.000	0.000	0.000	0.000
340	A	343	PHE	0	0.014	-0.006	26.683	0.300	0.300	0.000	0.000	0.000	0.000
341	A	344	VAL	0	-0.004	0.000	28.867	-0.313	-0.313	0.000	0.000	0.000	0.000
342	A	345	ILE	0	-0.034	-0.004	26.387	0.515	0.515	0.000	0.000	0.000	0.000
343	A	346	GLY	0	0.068	0.010	27.139	-0.389	-0.389	0.000	0.000	0.000	0.000
344	A	347	PRO	0	-0.032	-0.012	26.669	0.460	0.460	0.000	0.000	0.000	0.000
345	A	348	TYR	0	-0.035	-0.008	25.237	0.050	0.050	0.000	0.000	0.000	0.000
346	A	349	LYS	1	0.870	0.948	27.666	-9.478	-9.478	0.000	0.000	0.000	0.000
347	A	350	ASP	-1	-0.785	-0.880	29.365	10.011	10.011	0.000	0.000	0.000	0.000
348	A	351	LYS	1	0.842	0.894	25.446	-11.894	-11.894	0.000	0.000	0.000	0.000
349	A	352	ALA	0	0.004	0.021	26.347	0.389	0.389	0.000	0.000	0.000	0.000
350	A	353	SER	0	-0.015	-0.038	28.438	0.228	0.228	0.000	0.000	0.000	0.000
351	A	354	SER	0	0.021	0.010	24.035	0.269	0.269	0.000	0.000	0.000	0.000
352	A	355	ILE	0	0.057	0.026	20.950	0.435	0.435	0.000	0.000	0.000	0.000
353	A	356	ARG	1	0.876	0.913	16.552	-15.083	-15.083	0.000	0.000	0.000	0.000
354	A	357	TYR	0	-0.064	-0.047	18.986	0.821	0.821	0.000	0.000	0.000	0.000
355	A	358	GLN	0	0.030	0.001	19.937	0.707	0.707	0.000	0.000	0.000	0.000
356	A	359	TRP	0	0.001	0.008	13.787	-0.072	-0.072	0.000	0.000	0.000	0.000
357	A	360	ASP	-1	-0.835	-0.913	14.062	20.894	20.894	0.000	0.000	0.000	0.000
358	A	361	LYS	1	0.855	0.913	16.037	-16.707	-16.707	0.000	0.000	0.000	0.000
359	A	362	ARG	1	0.805	0.905	11.815	-21.961	-21.961	0.000	0.000	0.000	0.000
360	A	363	TYR	0	0.005	0.007	11.091	-1.064	-1.064	0.000	0.000	0.000	0.000
361	A	364	ILE	0	-0.009	0.008	16.876	-0.086	-0.086	0.000	0.000	0.000	0.000
362	A	365	PRO	0	0.053	0.018	19.756	-0.616	-0.616	0.000	0.000	0.000	0.000
363	A	366	GLY	0	-0.001	0.006	22.989	-0.585	-0.585	0.000	0.000	0.000	0.000
364	A	367	GLU	-1	-0.822	-0.885	22.074	12.224	12.224	0.000	0.000	0.000	0.000
365	A	368	VAL	0	-0.017	0.014	21.652	-0.224	-0.224	0.000	0.000	0.000	0.000
366	A	369	LYS	1	0.888	0.933	24.368	-11.467	-11.467	0.000	0.000	0.000	0.000
367	A	370	TRP	0	0.007	0.007	25.867	-0.264	-0.264	0.000	0.000	0.000	0.000
368	A	371	TRP	0	0.054	0.020	25.018	-0.212	-0.212	0.000	0.000	0.000	0.000
369	A	372	ASP	-1	-0.810	-0.893	22.046	14.224	14.224	0.000	0.000	0.000	0.000
370	A	373	TRP	0	0.041	-0.011	19.170	0.245	0.245	0.000	0.000	0.000	0.000
371	A	374	ASN	0	-0.036	-0.019	17.478	1.399	1.399	0.000	0.000	0.000	0.000
372	A	375	TRP	0	0.014	0.048	18.948	0.293	0.293	0.000	0.000	0.000	0.000
373	A	376	THR	0	-0.017	-0.031	20.139	-0.032	-0.032	0.000	0.000	0.000	0.000
374	A	377	ILE	0	-0.016	-0.013	14.890	0.070	0.070	0.000	0.000	0.000	0.000
375	A	378	GLN	0	-0.040	-0.029	18.122	-0.348	-0.348	0.000	0.000	0.000	0.000
376	A	379	GLN	0	-0.045	-0.009	20.103	-0.572	-0.572	0.000	0.000	0.000	0.000
377	A	380	ASN	0	-0.003	-0.001	20.723	-0.733	-0.733	0.000	0.000	0.000	0.000
378	A	381	GLY	0	0.050	0.048	17.031	0.029	0.029	0.000	0.000	0.000	0.000
379	A	382	LEU	0	0.000	-0.009	10.172	-0.317	-0.317	0.000	0.000	0.000	0.000
380	A	383	SER	0	0.053	0.022	12.543	-0.420	-0.420	0.000	0.000	0.000	0.000
381	A	384	THR	0	-0.001	-0.002	13.980	-0.321	-0.321	0.000	0.000	0.000	0.000
382	A	385	MET	0	0.010	0.020	16.977	-0.794	-0.794	0.000	0.000	0.000	0.000
383	A	386	GLN	0	-0.040	-0.028	10.092	-0.161	-0.161	0.000	0.000	0.000	0.000
384	A	387	ASN	0	-0.013	-0.027	15.025	-0.622	-0.622	0.000	0.000	0.000	0.000
385	A	388	ASN	0	-0.043	-0.020	17.663	-0.537	-0.537	0.000	0.000	0.000	0.000
386	A	389	LEU	0	0.039	0.011	18.350	-0.518	-0.518	0.000	0.000	0.000	0.000
387	A	390	ALA	0	-0.012	-0.010	17.031	-0.268	-0.268	0.000	0.000	0.000	0.000
388	A	391	ARG	1	0.846	0.913	19.068	-12.178	-12.178	0.000	0.000	0.000	0.000
389	A	392	VAL	0	-0.010	-0.002	22.665	-0.407	-0.407	0.000	0.000	0.000	0.000
390	A	393	LEU	0	-0.031	-0.018	20.546	-0.278	-0.278	0.000	0.000	0.000	0.000
391	A	394	ARG	1	0.824	0.922	22.180	-10.949	-10.949	0.000	0.000	0.000	0.000
392	A	395	PRO	0	0.007	0.005	22.285	-0.419	-0.419	0.000	0.000	0.000	0.000
393	A	396	VAL	0	0.017	0.011	25.511	-0.038	-0.038	0.000	0.000	0.000	0.000
394	A	397	ARG	1	0.711	0.810	28.423	-10.351	-10.351	0.000	0.000	0.000	0.000
395	A	398	ALA	0	0.038	0.031	31.441	-0.062	-0.062	0.000	0.000	0.000	0.000
396	A	399	GLY	0	0.032	0.018	35.177	0.116	0.116	0.000	0.000	0.000	0.000
397	A	400	ILE	0	-0.054	-0.027	36.955	-0.151	-0.151	0.000	0.000	0.000	0.000
398	A	401	THR	0	-0.023	-0.031	39.876	0.011	0.011	0.000	0.000	0.000	0.000
399	A	402	GLY	0	0.039	0.028	42.426	-0.102	-0.102	0.000	0.000	0.000	0.000
400	A	403	ASP	-1	-0.857	-0.896	45.593	6.336	6.336	0.000	0.000	0.000	0.000
401	A	404	PHE	0	-0.007	-0.018	46.250	0.015	0.015	0.000	0.000	0.000	0.000
402	A	405	SER	0	-0.029	-0.008	48.228	-0.069	-0.069	0.000	0.000	0.000	0.000
403	A	406	ALA	0	0.014	0.001	49.972	0.007	0.007	0.000	0.000	0.000	0.000
404	A	407	GLU	-1	-0.783	-0.866	51.849	5.384	5.384	0.000	0.000	0.000	0.000
405	A	408	SER	0	-0.036	-0.032	51.553	0.005	0.005	0.000	0.000	0.000	0.000
406	A	409	GLN	0	-0.018	-0.016	54.334	-0.125	-0.125	0.000	0.000	0.000	0.000
407	A	410	PHE	0	0.014	0.004	51.896	0.015	0.015	0.000	0.000	0.000	0.000
408	A	411	ALA	0	0.031	0.010	54.811	-0.093	-0.093	0.000	0.000	0.000	0.000
409	A	412	GLY	0	0.024	0.027	53.924	0.125	0.125	0.000	0.000	0.000	0.000
410	A	413	ASN	0	-0.046	-0.041	50.858	-0.009	-0.009	0.000	0.000	0.000	0.000
411	A	414	ILE	0	-0.006	0.003	54.856	-0.084	-0.084	0.000	0.000	0.000	0.000
412	A	415	GLU	-1	-0.828	-0.904	56.487	5.608	5.608	0.000	0.000	0.000	0.000
413	A	416	ILE	0	-0.021	-0.018	58.455	-0.119	-0.119	0.000	0.000	0.000	0.000
414	A	417	GLY	0	0.009	0.011	60.079	0.072	0.072	0.000	0.000	0.000	0.000
415	A	418	ALA	0	-0.012	-0.016	62.633	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	419	PRO	0	-0.004	-0.007	64.231	-0.056	-0.056	0.000	0.000	0.000	0.000
417	A	420	VAL	0	-0.032	-0.021	67.084	-0.032	-0.032	0.000	0.000	0.000	0.000
418	A	421	PRO	0	0.047	0.022	70.835	0.000	0.000	0.000	0.000	0.000	0.000
419	A	422	LEU	0	-0.017	0.006	73.824	-0.020	-0.020	0.000	0.000	0.000	0.000
420	A	445	ILE	0	-0.037	-0.024	66.118	-0.026	-0.026	0.000	0.000	0.000	0.000
421	A	446	PRO	0	-0.019	0.001	69.724	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	447	LEU	0	0.022	-0.006	65.456	0.067	0.067	0.000	0.000	0.000	0.000
423	A	448	ASP	-1	-0.828	-0.897	69.410	4.331	4.331	0.000	0.000	0.000	0.000
424	A	449	ALA	0	0.021	-0.004	68.766	0.050	0.050	0.000	0.000	0.000	0.000
425	A	450	GLN	0	-0.048	-0.031	69.366	0.006	0.006	0.000	0.000	0.000	0.000
426	A	451	GLU	-1	-0.826	-0.889	69.429	4.633	4.633	0.000	0.000	0.000	0.000
427	A	452	LEU	0	-0.026	-0.025	64.771	0.057	0.057	0.000	0.000	0.000	0.000
428	A	453	SER	0	-0.007	-0.012	65.554	0.053	0.053	0.000	0.000	0.000	0.000
429	A	454	GLY	0	-0.012	-0.003	66.473	0.038	0.038	0.000	0.000	0.000	0.000
430	A	455	LEU	0	-0.062	-0.031	64.203	0.022	0.022	0.000	0.000	0.000	0.000
431	A	456	GLY	0	0.014	0.017	62.341	0.093	0.093	0.000	0.000	0.000	0.000
432	A	457	PHE	0	-0.046	-0.008	58.004	0.068	0.068	0.000	0.000	0.000	0.000
433	A	458	ASN	0	0.026	0.011	61.905	-0.175	-0.175	0.000	0.000	0.000	0.000
434	A	459	ASN	0	-0.032	-0.037	62.207	-0.010	-0.010	0.000	0.000	0.000	0.000
435	A	460	VAL	0	-0.024	0.004	62.390	0.054	0.054	0.000	0.000	0.000	0.000
436	A	461	SER	0	-0.008	-0.007	62.786	-0.079	-0.079	0.000	0.000	0.000	0.000
437	A	462	LEU	0	-0.058	-0.040	62.597	0.012	0.012	0.000	0.000	0.000	0.000

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