FMO DATABASE

FMODB ID: 523VZ

Calculation Name: 3MQ9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MQ9

Chain ID: A

ChEMBL ID:

UniProt ID: Q10589

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	454
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7018710.598751
FMO2-HF: Nuclear repulsion	6845106.770155
FMO2-HF: Total energy	-173603.828596
FMO2-MP2: Total energy	-174115.937478

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:4:GLU)

Summations of interaction energy for fragment #1(A:4: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.
84.776	91.142	1.152	-3.468	-4.051	-0.006

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.978 / 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	6	LYS	1	0.906	0.946	3.392	-42.165	-39.111	0.000	-1.544	-1.511	0.003
4	A	7	LEU	0	0.011	0.019	4.567	4.197	4.364	0.000	-0.021	-0.145	0.000
5	A	8	VAL	0	-0.036	0.005	6.353	-2.554	-2.554	0.000	0.000	0.000	0.000
6	A	9	ILE	0	0.044	0.009	8.698	-0.341	-0.341	0.000	0.000	0.000	0.000
7	A	10	TRP	0	-0.038	-0.014	12.142	-1.074	-1.074	0.000	0.000	0.000	0.000
8	A	11	ILE	0	0.018	0.015	14.959	-0.362	-0.362	0.000	0.000	0.000	0.000
9	A	12	ASN	0	0.039	0.011	18.600	0.261	0.261	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.002	-0.016	21.721	0.070	0.070	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.955	-0.969	23.663	10.451	10.451	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.968	0.972	22.801	-11.108	-11.108	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.054	0.042	24.332	0.039	0.039	0.000	0.000	0.000	0.000
14	A	17	TYR	0	-0.005	-0.015	19.437	0.413	0.413	0.000	0.000	0.000	0.000
15	A	18	ASN	0	-0.002	0.004	19.764	1.077	1.077	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.047	0.018	21.392	0.264	0.264	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.001	0.001	16.978	0.158	0.158	0.000	0.000	0.000	0.000
18	A	21	ALA	0	-0.002	-0.013	17.025	0.697	0.697	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.983	-0.977	17.885	12.644	12.644	0.000	0.000	0.000	0.000
20	A	23	VAL	0	-0.004	-0.003	18.241	0.155	0.155	0.000	0.000	0.000	0.000
21	A	24	GLY	0	0.001	-0.006	15.225	0.504	0.504	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.970	0.977	15.243	-13.391	-13.391	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.881	0.948	17.469	-12.957	-12.957	0.000	0.000	0.000	0.000
24	A	27	PHE	0	0.035	0.020	10.612	-0.126	-0.126	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.928	-0.969	13.250	19.147	19.147	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.850	0.926	14.541	-12.617	-12.617	0.000	0.000	0.000	0.000
27	A	30	ASP	-1	-0.873	-0.937	17.402	14.065	14.065	0.000	0.000	0.000	0.000
28	A	31	THR	0	-0.010	-0.001	12.554	0.325	0.325	0.000	0.000	0.000	0.000
29	A	32	GLY	0	-0.026	0.001	12.866	1.041	1.041	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.022	0.004	7.338	1.797	1.797	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.925	0.957	9.383	-25.430	-25.430	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.049	0.032	8.874	2.268	2.268	0.000	0.000	0.000	0.000
33	A	36	THR	0	-0.109	-0.053	10.039	-0.966	-0.966	0.000	0.000	0.000	0.000
34	A	37	VAL	0	0.029	0.023	11.561	0.548	0.548	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.919	-0.974	12.174	19.800	19.800	0.000	0.000	0.000	0.000
36	A	39	HIS	1	0.894	0.948	15.583	-13.568	-13.568	0.000	0.000	0.000	0.000
37	A	40	PRO	0	0.009	0.009	15.696	-0.678	-0.678	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.910	-0.965	18.734	11.165	11.165	0.000	0.000	0.000	0.000
39	A	42	LYS	1	0.909	0.950	20.926	-10.446	-10.446	0.000	0.000	0.000	0.000
40	A	43	LEU	0	0.067	0.035	17.206	0.228	0.228	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.833	-0.925	18.479	12.305	12.305	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.984	-1.001	20.720	11.206	11.206	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.941	0.975	17.099	-13.576	-13.576	0.000	0.000	0.000	0.000
44	A	47	PHE	0	0.028	0.027	12.650	0.572	0.572	0.000	0.000	0.000	0.000
45	A	48	PRO	0	-0.024	-0.022	15.379	0.804	0.804	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.054	-0.028	17.212	0.380	0.380	0.000	0.000	0.000	0.000
47	A	50	VAL	0	-0.004	0.007	11.912	0.209	0.209	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.028	0.031	11.374	1.312	1.312	0.000	0.000	0.000	0.000
49	A	52	ALA	0	-0.029	-0.022	12.124	0.923	0.923	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.080	-0.049	12.653	-0.506	-0.506	0.000	0.000	0.000	0.000
51	A	54	GLY	0	-0.020	-0.010	8.858	0.916	0.916	0.000	0.000	0.000	0.000
52	A	55	ASP	-1	-0.847	-0.907	7.078	30.551	30.551	0.000	0.000	0.000	0.000
53	A	56	GLY	0	-0.086	-0.044	8.698	-1.420	-1.420	0.000	0.000	0.000	0.000
54	A	57	PRO	0	-0.055	-0.014	7.869	2.146	2.146	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.732	-0.865	5.624	37.074	37.074	0.000	0.000	0.000	0.000
56	A	59	ILE	0	-0.025	-0.022	8.485	-1.446	-1.446	0.000	0.000	0.000	0.000
57	A	60	ILE	0	-0.015	0.003	12.195	-0.138	-0.138	0.000	0.000	0.000	0.000
58	A	61	PHE	0	0.017	-0.007	15.270	-0.618	-0.618	0.000	0.000	0.000	0.000
59	A	62	TRP	0	-0.025	-0.032	18.731	-0.098	-0.098	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.016	0.023	21.657	-0.061	-0.061	0.000	0.000	0.000	0.000
61	A	64	HIS	0	0.044	0.007	24.150	0.321	0.321	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.862	-0.928	25.185	10.426	10.426	0.000	0.000	0.000	0.000
63	A	66	ARG	1	0.892	0.941	23.095	-11.445	-11.445	0.000	0.000	0.000	0.000
64	A	67	PHE	0	0.002	-0.004	19.092	0.332	0.332	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.024	0.024	22.378	0.321	0.321	0.000	0.000	0.000	0.000
66	A	69	GLY	0	-0.020	-0.012	24.629	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	70	TYR	0	-0.015	-0.033	18.779	0.077	0.077	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.016	0.012	20.133	0.457	0.457	0.000	0.000	0.000	0.000
69	A	72	GLN	0	-0.052	-0.018	21.474	-0.277	-0.277	0.000	0.000	0.000	0.000
70	A	73	SER	0	-0.072	-0.028	20.360	-0.345	-0.345	0.000	0.000	0.000	0.000
71	A	74	GLY	0	-0.015	-0.014	19.348	0.593	0.593	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.007	0.001	15.600	0.707	0.707	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.048	-0.011	14.698	1.049	1.049	0.000	0.000	0.000	0.000
74	A	77	ALA	0	-0.026	-0.026	12.908	-0.294	-0.294	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.955	-0.973	15.053	12.758	12.758	0.000	0.000	0.000	0.000
76	A	79	ILE	0	-0.034	-0.010	15.955	0.709	0.709	0.000	0.000	0.000	0.000
77	A	80	THR	0	-0.012	-0.022	17.503	-0.630	-0.630	0.000	0.000	0.000	0.000
78	A	81	PRO	0	-0.020	0.010	19.144	0.314	0.314	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.861	-0.945	21.259	11.428	11.428	0.000	0.000	0.000	0.000
80	A	83	LYS	1	0.964	0.951	24.136	-9.123	-9.123	0.000	0.000	0.000	0.000
81	A	84	ALA	0	0.007	0.012	26.714	-0.225	-0.225	0.000	0.000	0.000	0.000
82	A	85	PHE	0	0.040	0.021	21.832	-0.211	-0.211	0.000	0.000	0.000	0.000
83	A	86	GLN	0	-0.058	-0.027	24.762	-0.494	-0.494	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.903	-0.939	26.803	9.044	9.044	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.923	0.959	25.323	-11.139	-11.139	0.000	0.000	0.000	0.000
86	A	89	LEU	0	0.001	0.009	24.381	-0.096	-0.096	0.000	0.000	0.000	0.000
87	A	90	TYR	0	0.003	0.008	28.614	-0.309	-0.309	0.000	0.000	0.000	0.000
88	A	91	PRO	0	0.014	-0.004	30.393	0.198	0.198	0.000	0.000	0.000	0.000
89	A	92	PHE	0	0.048	0.014	31.028	0.210	0.210	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.031	-0.015	28.156	0.196	0.196	0.000	0.000	0.000	0.000
91	A	94	TRP	0	0.031	-0.004	22.616	0.465	0.465	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.899	-0.955	27.288	9.321	9.321	0.000	0.000	0.000	0.000
93	A	96	ALA	0	-0.034	-0.008	27.733	-0.067	-0.067	0.000	0.000	0.000	0.000
94	A	97	VAL	0	-0.053	-0.017	23.037	0.231	0.231	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.945	0.972	24.221	-9.777	-9.777	0.000	0.000	0.000	0.000
96	A	99	TYR	0	0.048	0.018	24.449	-0.171	-0.171	0.000	0.000	0.000	0.000
97	A	100	ASN	0	-0.049	-0.027	25.820	-0.101	-0.101	0.000	0.000	0.000	0.000
98	A	101	GLY	0	0.023	0.012	28.077	0.043	0.043	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.920	0.977	22.512	-11.860	-11.860	0.000	0.000	0.000	0.000
100	A	103	LEU	0	-0.004	0.006	22.444	-0.160	-0.160	0.000	0.000	0.000	0.000
101	A	104	ILE	0	0.005	-0.011	19.532	0.501	0.501	0.000	0.000	0.000	0.000
102	A	105	ALA	0	-0.023	-0.008	18.595	0.646	0.646	0.000	0.000	0.000	0.000
103	A	106	TYR	0	-0.019	-0.038	16.241	-0.322	-0.322	0.000	0.000	0.000	0.000
104	A	107	PRO	0	-0.015	0.009	20.667	0.176	0.176	0.000	0.000	0.000	0.000
105	A	108	ILE	0	-0.019	-0.006	20.242	0.167	0.167	0.000	0.000	0.000	0.000
106	A	109	ALA	0	0.000	-0.003	24.245	-0.282	-0.282	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.025	-0.026	27.520	0.109	0.109	0.000	0.000	0.000	0.000
108	A	111	GLU	-1	-0.918	-0.952	30.721	8.934	8.934	0.000	0.000	0.000	0.000
109	A	112	ALA	0	0.015	-0.019	33.088	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.030	0.017	36.611	-0.096	-0.096	0.000	0.000	0.000	0.000
111	A	114	SER	0	-0.010	-0.013	39.916	0.012	0.012	0.000	0.000	0.000	0.000
112	A	115	LEU	0	0.002	-0.001	42.661	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.041	-0.021	42.536	0.033	0.033	0.000	0.000	0.000	0.000
114	A	117	TYR	0	0.007	0.008	46.819	-0.060	-0.060	0.000	0.000	0.000	0.000
115	A	118	ASN	0	0.063	0.039	50.094	0.059	0.059	0.000	0.000	0.000	0.000
116	A	119	LYS	1	0.945	0.955	49.038	-6.220	-6.220	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.902	-0.947	53.826	5.448	5.448	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.105	-0.050	56.137	-0.110	-0.110	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.032	-0.022	54.324	-0.096	-0.096	0.000	0.000	0.000	0.000
120	A	123	PRO	0	0.013	0.018	55.080	0.108	0.108	0.000	0.000	0.000	0.000
121	A	124	ASN	0	-0.068	-0.040	55.210	0.107	0.107	0.000	0.000	0.000	0.000
122	A	125	PRO	0	0.009	0.013	51.374	-0.072	-0.072	0.000	0.000	0.000	0.000
123	A	126	PRO	0	0.038	0.030	53.777	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	127	LYS	1	0.975	0.979	51.087	-5.740	-5.740	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.057	-0.007	52.779	0.062	0.062	0.000	0.000	0.000	0.000
126	A	129	TRP	0	0.053	0.005	48.622	-0.113	-0.113	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.815	-0.912	54.616	5.406	5.406	0.000	0.000	0.000	0.000
128	A	131	GLU	-1	-0.881	-0.942	57.610	5.185	5.185	0.000	0.000	0.000	0.000
129	A	132	ILE	0	-0.004	0.000	53.590	-0.049	-0.049	0.000	0.000	0.000	0.000
130	A	133	PRO	0	-0.011	-0.006	57.972	-0.052	-0.052	0.000	0.000	0.000	0.000
131	A	134	ALA	0	-0.032	-0.023	60.732	-0.051	-0.051	0.000	0.000	0.000	0.000
132	A	135	LEU	0	0.091	0.052	57.172	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.750	-0.855	59.064	5.138	5.138	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.896	0.942	60.929	-4.798	-4.798	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.937	-0.960	63.618	4.748	4.748	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.038	-0.024	58.594	-0.045	-0.045	0.000	0.000	0.000	0.000
137	A	140	LYS	1	0.876	0.932	59.846	-5.078	-5.078	0.000	0.000	0.000	0.000
138	A	141	ALA	0	-0.044	-0.007	63.980	-0.045	-0.045	0.000	0.000	0.000	0.000
139	A	142	LYS	1	0.901	0.953	62.714	-4.924	-4.924	0.000	0.000	0.000	0.000
140	A	143	GLY	0	-0.020	-0.007	63.801	0.048	0.048	0.000	0.000	0.000	0.000
141	A	144	LYS	1	0.860	0.942	58.644	-5.094	-5.094	0.000	0.000	0.000	0.000
142	A	145	SER	0	0.028	0.010	56.468	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	146	ALA	0	0.011	-0.008	56.842	0.043	0.043	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.034	-0.016	49.855	0.082	0.082	0.000	0.000	0.000	0.000
145	A	148	MET	0	-0.008	0.014	51.315	-0.097	-0.097	0.000	0.000	0.000	0.000
146	A	149	PHE	0	0.023	-0.009	46.252	0.100	0.100	0.000	0.000	0.000	0.000
147	A	150	ASN	0	0.020	0.010	42.327	-0.209	-0.209	0.000	0.000	0.000	0.000
148	A	151	LEU	0	0.009	-0.009	45.629	0.085	0.085	0.000	0.000	0.000	0.000
149	A	152	GLN	0	-0.051	-0.026	45.277	0.008	0.008	0.000	0.000	0.000	0.000
150	A	153	GLU	-1	-0.828	-0.890	39.336	7.532	7.532	0.000	0.000	0.000	0.000
151	A	154	PRO	0	0.035	0.008	40.678	-0.079	-0.079	0.000	0.000	0.000	0.000
152	A	155	TYR	0	0.002	0.004	35.031	-0.124	-0.124	0.000	0.000	0.000	0.000
153	A	156	PHE	0	0.048	0.012	39.826	0.029	0.029	0.000	0.000	0.000	0.000
154	A	157	THR	0	-0.007	0.001	42.849	-0.098	-0.098	0.000	0.000	0.000	0.000
155	A	158	TRP	0	-0.051	-0.012	41.254	-0.209	-0.209	0.000	0.000	0.000	0.000
156	A	159	PRO	0	0.025	0.013	42.195	-0.099	-0.099	0.000	0.000	0.000	0.000
157	A	160	LEU	0	0.015	0.019	44.475	-0.055	-0.055	0.000	0.000	0.000	0.000
158	A	161	ILE	0	-0.054	-0.017	46.592	-0.109	-0.109	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.002	-0.014	44.180	-0.090	-0.090	0.000	0.000	0.000	0.000
160	A	163	ALA	0	-0.023	-0.002	46.116	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	164	ASP	-1	-0.848	-0.921	47.880	5.742	5.742	0.000	0.000	0.000	0.000
162	A	165	GLY	0	-0.018	-0.016	48.373	-0.065	-0.065	0.000	0.000	0.000	0.000
163	A	166	GLY	0	-0.065	0.002	46.387	0.037	0.037	0.000	0.000	0.000	0.000
164	A	167	TYR	0	-0.101	-0.093	41.521	0.011	0.011	0.000	0.000	0.000	0.000
165	A	168	ALA	0	0.002	-0.002	38.352	-0.093	-0.093	0.000	0.000	0.000	0.000
166	A	169	PHE	0	0.009	-0.015	35.926	-0.055	-0.055	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.947	0.991	38.542	-6.917	-6.917	0.000	0.000	0.000	0.000
168	A	171	TYR	0	0.025	0.002	31.788	0.255	0.255	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.916	-0.958	36.692	8.038	8.038	0.000	0.000	0.000	0.000
170	A	173	ASN	0	-0.047	-0.028	34.996	-0.040	-0.040	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.001	0.009	31.091	0.245	0.245	0.000	0.000	0.000	0.000
172	A	175	LYS	1	0.891	0.941	30.616	-8.592	-8.592	0.000	0.000	0.000	0.000
173	A	176	TYR	0	0.068	0.029	31.634	-0.112	-0.112	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.843	-0.916	35.123	7.607	7.607	0.000	0.000	0.000	0.000
175	A	178	ILE	0	-0.031	-0.025	34.788	-0.142	-0.142	0.000	0.000	0.000	0.000
176	A	179	LYS	1	0.860	0.921	37.963	-7.040	-7.040	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.870	-0.876	41.180	6.687	6.687	0.000	0.000	0.000	0.000
178	A	181	VAL	0	0.046	0.006	41.292	0.183	0.183	0.000	0.000	0.000	0.000
179	A	182	GLY	0	0.005	0.021	43.456	-0.180	-0.180	0.000	0.000	0.000	0.000
180	A	183	VAL	0	-0.008	-0.021	43.865	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.886	-0.950	46.601	6.027	6.027	0.000	0.000	0.000	0.000
182	A	185	ASN	0	-0.046	-0.023	47.819	-0.224	-0.224	0.000	0.000	0.000	0.000
183	A	186	ALA	0	0.001	-0.027	51.097	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	187	GLY	0	0.054	0.041	51.144	-0.069	-0.069	0.000	0.000	0.000	0.000
185	A	188	ALA	0	0.049	0.022	48.310	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	189	LYS	1	0.910	0.960	50.142	-5.618	-5.618	0.000	0.000	0.000	0.000
187	A	190	ALA	0	-0.006	0.045	53.570	-0.085	-0.085	0.000	0.000	0.000	0.000
188	A	191	GLY	0	0.062	0.029	51.077	-0.052	-0.052	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.001	-0.014	50.144	-0.033	-0.033	0.000	0.000	0.000	0.000
190	A	193	THR	0	-0.044	-0.043	52.452	-0.066	-0.066	0.000	0.000	0.000	0.000
191	A	194	PHE	0	0.038	0.034	54.483	-0.073	-0.073	0.000	0.000	0.000	0.000
192	A	195	LEU	0	0.012	0.005	49.926	-0.046	-0.046	0.000	0.000	0.000	0.000
193	A	196	VAL	0	0.014	-0.017	53.900	-0.060	-0.060	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.897	-0.965	56.019	5.038	5.038	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.052	-0.021	54.222	-0.097	-0.097	0.000	0.000	0.000	0.000
196	A	199	ILE	0	-0.021	-0.001	53.656	-0.058	-0.058	0.000	0.000	0.000	0.000
197	A	200	LYS	1	0.906	0.963	57.882	-5.109	-5.109	0.000	0.000	0.000	0.000
198	A	201	ASN	0	-0.102	-0.051	61.138	-0.168	-0.168	0.000	0.000	0.000	0.000
199	A	202	LYS	1	0.928	0.959	60.763	-4.825	-4.825	0.000	0.000	0.000	0.000
200	A	203	HIS	0	-0.049	-0.025	58.598	-0.072	-0.072	0.000	0.000	0.000	0.000
201	A	204	MET	0	-0.014	0.002	51.063	0.068	0.068	0.000	0.000	0.000	0.000
202	A	205	ASN	0	-0.020	-0.002	55.142	-0.138	-0.138	0.000	0.000	0.000	0.000
203	A	206	ALA	0	0.047	0.010	53.578	0.096	0.096	0.000	0.000	0.000	0.000
204	A	207	ASP	-1	-0.936	-0.957	52.019	5.699	5.699	0.000	0.000	0.000	0.000
205	A	208	THR	0	0.019	0.011	49.503	0.014	0.014	0.000	0.000	0.000	0.000
206	A	209	ASP	-1	-0.841	-0.934	45.949	6.485	6.485	0.000	0.000	0.000	0.000
207	A	210	TYR	0	-0.033	-0.009	39.740	-0.035	-0.035	0.000	0.000	0.000	0.000
208	A	211	SER	0	0.065	0.023	44.147	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	212	ILE	0	-0.017	0.006	45.883	-0.074	-0.074	0.000	0.000	0.000	0.000
210	A	213	ALA	0	-0.031	-0.014	46.806	-0.096	-0.096	0.000	0.000	0.000	0.000
211	A	214	GLU	-1	-0.871	-0.944	41.866	7.060	7.060	0.000	0.000	0.000	0.000
212	A	215	ALA	0	-0.029	-0.013	46.644	-0.076	-0.076	0.000	0.000	0.000	0.000
213	A	216	ALA	0	0.026	0.016	49.372	-0.079	-0.079	0.000	0.000	0.000	0.000
214	A	217	PHE	0	-0.019	-0.020	47.726	-0.094	-0.094	0.000	0.000	0.000	0.000
215	A	218	ASN	0	0.054	0.011	45.415	-0.069	-0.069	0.000	0.000	0.000	0.000
216	A	219	LYS	1	0.888	0.950	49.624	-5.690	-5.690	0.000	0.000	0.000	0.000
217	A	220	GLY	0	-0.007	0.004	52.766	-0.117	-0.117	0.000	0.000	0.000	0.000
218	A	221	GLU	-1	-0.962	-0.998	54.505	5.361	5.361	0.000	0.000	0.000	0.000
219	A	222	THR	0	-0.021	-0.006	51.956	-0.056	-0.056	0.000	0.000	0.000	0.000
220	A	223	ALA	0	-0.033	-0.006	53.683	0.063	0.063	0.000	0.000	0.000	0.000
221	A	224	MET	0	-0.006	-0.007	50.744	0.100	0.100	0.000	0.000	0.000	0.000
222	A	225	THR	0	0.041	0.012	46.197	0.007	0.007	0.000	0.000	0.000	0.000
223	A	226	ILE	0	0.008	0.002	43.439	0.010	0.010	0.000	0.000	0.000	0.000
224	A	227	ASN	0	-0.006	-0.017	40.317	0.173	0.173	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.061	0.025	37.659	-0.038	-0.038	0.000	0.000	0.000	0.000
226	A	229	PRO	0	0.054	0.021	34.470	-0.088	-0.088	0.000	0.000	0.000	0.000
227	A	230	TRP	0	-0.028	-0.003	33.917	0.018	0.018	0.000	0.000	0.000	0.000
228	A	231	ALA	0	0.000	0.004	35.337	-0.030	-0.030	0.000	0.000	0.000	0.000
229	A	232	TRP	0	-0.001	-0.003	36.870	-0.142	-0.142	0.000	0.000	0.000	0.000
230	A	233	SER	0	0.029	0.015	37.051	-0.111	-0.111	0.000	0.000	0.000	0.000
231	A	234	ASN	0	-0.013	-0.005	39.140	-0.148	-0.148	0.000	0.000	0.000	0.000
232	A	235	ILE	0	0.005	0.008	41.373	-0.170	-0.170	0.000	0.000	0.000	0.000
233	A	236	ASP	-1	-0.836	-0.922	40.795	7.049	7.049	0.000	0.000	0.000	0.000
234	A	237	THR	0	-0.132	-0.072	42.735	-0.171	-0.171	0.000	0.000	0.000	0.000
235	A	238	SER	0	-0.058	-0.019	45.278	-0.141	-0.141	0.000	0.000	0.000	0.000
236	A	239	LYS	1	0.889	0.943	46.487	-6.534	-6.534	0.000	0.000	0.000	0.000
237	A	240	VAL	0	0.036	0.040	49.341	-0.148	-0.148	0.000	0.000	0.000	0.000
238	A	241	ASN	0	-0.026	-0.012	49.242	0.246	0.246	0.000	0.000	0.000	0.000
239	A	242	TYR	0	-0.022	0.003	42.488	-0.048	-0.048	0.000	0.000	0.000	0.000
240	A	243	GLY	0	-0.042	-0.030	47.601	0.054	0.054	0.000	0.000	0.000	0.000
241	A	244	VAL	0	0.007	-0.003	41.808	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	245	THR	0	-0.006	-0.011	45.030	0.048	0.048	0.000	0.000	0.000	0.000
243	A	246	VAL	0	-0.018	-0.006	44.901	0.084	0.084	0.000	0.000	0.000	0.000
244	A	247	LEU	0	-0.042	-0.013	43.163	-0.131	-0.131	0.000	0.000	0.000	0.000
245	A	248	PRO	0	0.028	0.018	46.915	-0.029	-0.029	0.000	0.000	0.000	0.000
246	A	249	THR	0	-0.040	-0.021	49.428	0.065	0.065	0.000	0.000	0.000	0.000
247	A	250	PHE	0	0.016	-0.010	51.114	-0.097	-0.097	0.000	0.000	0.000	0.000
248	A	251	LYS	1	0.845	0.899	52.539	-5.459	-5.459	0.000	0.000	0.000	0.000
249	A	252	GLY	0	-0.044	-0.016	54.164	0.001	0.001	0.000	0.000	0.000	0.000
250	A	253	GLN	0	-0.010	0.007	49.167	0.160	0.160	0.000	0.000	0.000	0.000
251	A	254	PRO	0	-0.010	-0.007	45.704	-0.048	-0.048	0.000	0.000	0.000	0.000
252	A	255	SER	0	-0.002	-0.020	45.835	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	256	LYS	1	0.942	0.976	41.601	-6.707	-6.707	0.000	0.000	0.000	0.000
254	A	257	PRO	0	-0.005	0.005	39.737	0.024	0.024	0.000	0.000	0.000	0.000
255	A	258	PHE	0	-0.002	-0.012	35.910	0.087	0.087	0.000	0.000	0.000	0.000
256	A	259	VAL	0	-0.013	0.009	32.429	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	260	GLY	0	-0.023	-0.007	30.676	0.128	0.128	0.000	0.000	0.000	0.000
258	A	261	VAL	0	0.020	0.005	25.962	-0.083	-0.083	0.000	0.000	0.000	0.000
259	A	262	LEU	0	-0.022	0.010	23.022	0.312	0.312	0.000	0.000	0.000	0.000
260	A	263	SER	0	0.027	-0.017	21.948	-0.169	-0.169	0.000	0.000	0.000	0.000
261	A	264	ALA	0	0.004	0.015	16.846	0.300	0.300	0.000	0.000	0.000	0.000
262	A	265	GLY	0	0.031	0.013	16.569	-0.287	-0.287	0.000	0.000	0.000	0.000
263	A	266	ILE	0	0.023	0.015	10.691	0.596	0.596	0.000	0.000	0.000	0.000
264	A	267	ASN	0	0.018	0.022	9.196	-1.963	-1.963	0.000	0.000	0.000	0.000
265	A	268	ALA	0	0.011	0.002	10.689	1.274	1.274	0.000	0.000	0.000	0.000
266	A	269	ALA	0	-0.007	0.014	9.315	0.804	0.804	0.000	0.000	0.000	0.000
267	A	270	SER	0	-0.045	-0.042	5.965	2.364	2.364	0.000	0.000	0.000	0.000
268	A	271	PRO	0	0.019	0.008	2.639	-4.241	-3.373	0.573	-0.429	-1.012	0.000
269	A	272	ASN	0	0.025	0.011	2.671	-3.897	-1.620	0.579	-1.474	-1.383	-0.009
270	A	273	LYS	1	0.864	0.910	5.627	-27.808	-27.808	0.000	0.000	0.000	0.000
271	A	274	GLU	-1	-0.893	-0.961	8.941	23.979	23.979	0.000	0.000	0.000	0.000
272	A	275	LEU	0	0.050	0.021	6.312	-1.097	-1.097	0.000	0.000	0.000	0.000
273	A	276	ALA	0	0.002	0.004	9.496	-1.036	-1.036	0.000	0.000	0.000	0.000
274	A	277	LYS	1	0.896	0.966	10.947	-16.628	-16.628	0.000	0.000	0.000	0.000
275	A	278	GLU	-1	-0.926	-0.951	12.718	16.221	16.221	0.000	0.000	0.000	0.000
276	A	279	PHE	0	-0.002	0.005	12.571	-1.054	-1.054	0.000	0.000	0.000	0.000
277	A	280	LEU	0	-0.036	-0.032	14.425	-0.947	-0.947	0.000	0.000	0.000	0.000
278	A	281	GLU	-1	-0.847	-0.920	16.754	13.270	13.270	0.000	0.000	0.000	0.000
279	A	282	ASN	0	-0.032	-0.029	17.768	-1.157	-1.157	0.000	0.000	0.000	0.000
280	A	283	TYR	0	-0.080	-0.038	17.112	-0.094	-0.094	0.000	0.000	0.000	0.000
281	A	284	LEU	0	-0.017	-0.003	18.302	-0.461	-0.461	0.000	0.000	0.000	0.000
282	A	285	LEU	0	-0.036	-0.016	20.026	-0.623	-0.623	0.000	0.000	0.000	0.000
283	A	286	THR	0	0.013	-0.013	22.327	-0.195	-0.195	0.000	0.000	0.000	0.000
284	A	287	ASP	-1	-0.786	-0.880	24.724	9.716	9.716	0.000	0.000	0.000	0.000
285	A	288	GLU	-1	-0.921	-0.961	24.783	10.741	10.741	0.000	0.000	0.000	0.000
286	A	289	GLY	0	0.014	0.014	22.500	0.044	0.044	0.000	0.000	0.000	0.000
287	A	290	LEU	0	-0.013	-0.025	23.249	0.130	0.130	0.000	0.000	0.000	0.000
288	A	291	GLU	-1	-0.931	-0.950	25.233	9.327	9.327	0.000	0.000	0.000	0.000
289	A	292	ALA	0	-0.023	-0.009	23.698	-0.196	-0.196	0.000	0.000	0.000	0.000
290	A	293	VAL	0	-0.064	-0.040	22.044	-0.042	-0.042	0.000	0.000	0.000	0.000
291	A	294	ASN	0	-0.008	0.001	24.720	-0.210	-0.210	0.000	0.000	0.000	0.000
292	A	295	LYS	1	0.907	0.947	28.194	-9.637	-9.637	0.000	0.000	0.000	0.000
293	A	296	ASP	-1	-0.903	-0.932	24.775	10.959	10.959	0.000	0.000	0.000	0.000
294	A	297	LYS	1	0.908	0.930	27.432	-10.019	-10.019	0.000	0.000	0.000	0.000
295	A	298	PRO	0	-0.019	0.021	28.129	0.189	0.189	0.000	0.000	0.000	0.000
296	A	299	LEU	0	-0.001	-0.010	24.960	0.106	0.106	0.000	0.000	0.000	0.000
297	A	300	GLY	0	-0.022	-0.002	29.068	-0.061	-0.061	0.000	0.000	0.000	0.000
298	A	301	ALA	0	0.024	0.015	31.483	0.136	0.136	0.000	0.000	0.000	0.000
299	A	302	VAL	0	0.009	0.015	28.196	0.327	0.327	0.000	0.000	0.000	0.000
300	A	303	ALA	0	-0.004	-0.017	26.607	-0.258	-0.258	0.000	0.000	0.000	0.000
301	A	304	LEU	0	-0.049	-0.012	25.715	-0.125	-0.125	0.000	0.000	0.000	0.000
302	A	305	LYS	1	0.938	0.972	28.447	-8.835	-8.835	0.000	0.000	0.000	0.000
303	A	306	SER	0	0.008	-0.010	29.945	-0.106	-0.106	0.000	0.000	0.000	0.000
304	A	307	TYR	0	0.082	0.033	29.132	-0.196	-0.196	0.000	0.000	0.000	0.000
305	A	308	GLU	-1	-0.881	-0.958	31.370	8.323	8.323	0.000	0.000	0.000	0.000
306	A	309	GLU	-1	-0.972	-1.001	33.199	8.038	8.038	0.000	0.000	0.000	0.000
307	A	310	GLU	-1	-0.947	-0.967	33.901	7.809	7.809	0.000	0.000	0.000	0.000
308	A	311	LEU	0	-0.027	-0.018	31.083	-0.213	-0.213	0.000	0.000	0.000	0.000
309	A	312	ALA	0	-0.015	-0.003	35.688	-0.197	-0.197	0.000	0.000	0.000	0.000
310	A	313	LYS	1	0.873	0.944	38.498	-7.743	-7.743	0.000	0.000	0.000	0.000
311	A	314	ASP	-1	-0.803	-0.868	38.648	7.274	7.274	0.000	0.000	0.000	0.000
312	A	315	PRO	0	0.026	0.011	40.213	0.074	0.074	0.000	0.000	0.000	0.000
313	A	316	ARG	1	0.831	0.855	39.056	-7.427	-7.427	0.000	0.000	0.000	0.000
314	A	317	ILE	0	-0.022	-0.008	34.949	0.083	0.083	0.000	0.000	0.000	0.000
315	A	318	ALA	0	0.040	0.035	37.621	0.106	0.106	0.000	0.000	0.000	0.000
316	A	319	ALA	0	-0.044	-0.002	40.019	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	320	THR	0	-0.030	-0.008	35.580	0.037	0.037	0.000	0.000	0.000	0.000
318	A	321	MET	0	0.048	0.032	32.813	0.037	0.037	0.000	0.000	0.000	0.000
319	A	322	GLU	-1	-0.891	-0.940	37.130	6.681	6.681	0.000	0.000	0.000	0.000
320	A	323	ASN	0	-0.029	-0.041	40.219	-0.201	-0.201	0.000	0.000	0.000	0.000
321	A	324	ALA	0	-0.033	-0.027	35.144	0.005	0.005	0.000	0.000	0.000	0.000
322	A	325	GLN	0	-0.021	-0.013	36.540	-0.118	-0.118	0.000	0.000	0.000	0.000
323	A	326	LYS	1	0.865	0.944	38.193	-6.762	-6.762	0.000	0.000	0.000	0.000
324	A	327	GLY	0	0.027	0.011	39.025	-0.177	-0.177	0.000	0.000	0.000	0.000
325	A	328	GLU	-1	-0.906	-0.947	37.317	7.605	7.605	0.000	0.000	0.000	0.000
326	A	329	ILE	0	0.039	0.011	31.026	0.068	0.068	0.000	0.000	0.000	0.000
327	A	330	MET	0	-0.030	-0.011	31.371	-0.090	-0.090	0.000	0.000	0.000	0.000
328	A	331	PRO	0	0.007	0.005	31.384	0.298	0.298	0.000	0.000	0.000	0.000
329	A	332	ASN	0	0.004	0.008	26.214	-0.291	-0.291	0.000	0.000	0.000	0.000
330	A	333	ILE	0	-0.012	-0.002	27.974	0.347	0.347	0.000	0.000	0.000	0.000
331	A	334	PRO	0	0.040	0.005	28.175	-0.262	-0.262	0.000	0.000	0.000	0.000
332	A	335	GLN	0	0.057	0.022	30.768	0.004	0.004	0.000	0.000	0.000	0.000
333	A	336	MET	0	0.002	0.024	32.919	-0.352	-0.352	0.000	0.000	0.000	0.000
334	A	337	SER	0	-0.026	-0.009	32.964	-0.220	-0.220	0.000	0.000	0.000	0.000
335	A	338	ALA	0	0.016	0.005	34.936	-0.179	-0.179	0.000	0.000	0.000	0.000
336	A	339	PHE	0	0.018	0.018	37.643	-0.244	-0.244	0.000	0.000	0.000	0.000
337	A	340	TRP	0	0.060	0.022	33.921	-0.337	-0.337	0.000	0.000	0.000	0.000
338	A	341	TYR	0	-0.035	-0.026	37.614	-0.163	-0.163	0.000	0.000	0.000	0.000
339	A	342	ALA	0	-0.032	-0.014	40.605	-0.195	-0.195	0.000	0.000	0.000	0.000
340	A	343	VAL	0	0.032	0.007	42.306	-0.206	-0.206	0.000	0.000	0.000	0.000
341	A	344	ARG	1	0.846	0.915	38.274	-7.556	-7.556	0.000	0.000	0.000	0.000
342	A	345	THR	0	-0.052	-0.025	44.016	-0.150	-0.150	0.000	0.000	0.000	0.000
343	A	346	ALA	0	0.004	0.002	46.724	-0.150	-0.150	0.000	0.000	0.000	0.000
344	A	347	VAL	0	0.023	0.017	46.499	-0.167	-0.167	0.000	0.000	0.000	0.000
345	A	348	ILE	0	0.045	0.035	46.245	-0.146	-0.146	0.000	0.000	0.000	0.000
346	A	349	ASN	0	-0.058	-0.025	50.050	-0.126	-0.126	0.000	0.000	0.000	0.000
347	A	350	ALA	0	-0.002	0.001	52.027	-0.120	-0.120	0.000	0.000	0.000	0.000
348	A	351	ALA	0	-0.021	-0.011	52.413	-0.115	-0.115	0.000	0.000	0.000	0.000
349	A	352	SER	0	-0.096	-0.069	53.878	-0.115	-0.115	0.000	0.000	0.000	0.000
350	A	353	GLY	0	-0.013	0.000	55.808	-0.094	-0.094	0.000	0.000	0.000	0.000
351	A	354	ARG	1	0.854	0.934	52.690	-5.718	-5.718	0.000	0.000	0.000	0.000
352	A	355	GLN	0	0.015	0.012	53.263	0.096	0.096	0.000	0.000	0.000	0.000
353	A	356	THR	0	-0.002	0.014	57.122	0.023	0.023	0.000	0.000	0.000	0.000
354	A	357	VAL	0	0.076	0.018	53.870	0.075	0.075	0.000	0.000	0.000	0.000
355	A	358	ASP	-1	-0.873	-0.947	54.309	5.449	5.449	0.000	0.000	0.000	0.000
356	A	359	GLU	-1	-0.949	-0.970	54.973	5.315	5.315	0.000	0.000	0.000	0.000
357	A	360	ALA	0	-0.002	0.007	51.835	0.092	0.092	0.000	0.000	0.000	0.000
358	A	361	LEU	0	-0.043	-0.030	49.075	0.130	0.130	0.000	0.000	0.000	0.000
359	A	362	LYS	1	0.956	0.988	50.099	-5.497	-5.497	0.000	0.000	0.000	0.000
360	A	363	ASP	-1	-0.894	-0.954	50.656	5.861	5.861	0.000	0.000	0.000	0.000
361	A	364	ALA	0	-0.010	0.008	45.947	0.131	0.131	0.000	0.000	0.000	0.000
362	A	365	GLN	0	0.016	0.005	45.838	0.271	0.271	0.000	0.000	0.000	0.000
363	A	366	THR	0	-0.025	-0.002	46.391	0.056	0.056	0.000	0.000	0.000	0.000
364	A	367	ARG	1	0.951	0.946	45.712	-6.162	-6.162	0.000	0.000	0.000	0.000
365	A	368	ILE	0	-0.002	0.006	40.631	0.137	0.137	0.000	0.000	0.000	0.000
366	A	369	THR	0	-0.101	-0.093	41.037	0.193	0.193	0.000	0.000	0.000	0.000
367	A	370	ALA	0	0.020	0.028	42.631	0.046	0.046	0.000	0.000	0.000	0.000
368	A	371	ALA	0	0.013	0.001	38.721	0.024	0.024	0.000	0.000	0.000	0.000
369	A	372	ARG	1	0.925	0.976	38.272	-7.286	-7.286	0.000	0.000	0.000	0.000
370	A	373	ASP	-1	-0.801	-0.881	40.114	6.893	6.893	0.000	0.000	0.000	0.000
371	A	374	GLY	0	0.024	0.018	43.515	-0.098	-0.098	0.000	0.000	0.000	0.000
372	A	375	LEU	0	0.000	-0.003	36.510	-0.033	-0.033	0.000	0.000	0.000	0.000
373	A	376	ARG	1	0.913	0.940	40.857	-7.034	-7.034	0.000	0.000	0.000	0.000
374	A	377	ALA	0	0.056	0.041	42.451	-0.040	-0.040	0.000	0.000	0.000	0.000
375	A	378	VAL	0	-0.003	0.000	41.607	-0.058	-0.058	0.000	0.000	0.000	0.000
376	A	379	MET	0	-0.054	-0.028	38.379	0.086	0.086	0.000	0.000	0.000	0.000
377	A	380	GLU	-1	-0.931	-0.964	42.425	6.579	6.579	0.000	0.000	0.000	0.000
378	A	381	ALA	0	0.008	0.006	45.739	-0.085	-0.085	0.000	0.000	0.000	0.000
379	A	382	ARG	1	0.966	0.979	39.084	-7.696	-7.696	0.000	0.000	0.000	0.000
380	A	383	ASN	0	-0.002	0.011	42.980	0.021	0.021	0.000	0.000	0.000	0.000
381	A	384	VAL	0	0.038	0.017	46.185	-0.076	-0.076	0.000	0.000	0.000	0.000
382	A	385	THR	0	-0.061	-0.040	47.277	-0.079	-0.079	0.000	0.000	0.000	0.000
383	A	386	HIS	0	0.016	0.011	43.168	-0.142	-0.142	0.000	0.000	0.000	0.000
384	A	387	LEU	0	-0.028	-0.003	48.474	-0.039	-0.039	0.000	0.000	0.000	0.000
385	A	388	LEU	0	0.044	0.012	51.460	-0.087	-0.087	0.000	0.000	0.000	0.000
386	A	389	GLN	0	-0.032	-0.019	49.364	-0.009	-0.009	0.000	0.000	0.000	0.000
387	A	390	GLN	0	-0.012	-0.007	49.745	-0.167	-0.167	0.000	0.000	0.000	0.000
388	A	391	GLU	-1	-0.897	-0.958	53.783	5.525	5.525	0.000	0.000	0.000	0.000
389	A	392	LEU	0	-0.033	-0.007	55.449	-0.118	-0.118	0.000	0.000	0.000	0.000
390	A	393	THR	0	-0.041	-0.010	54.761	-0.062	-0.062	0.000	0.000	0.000	0.000
391	A	394	GLU	-1	-0.932	-0.962	57.397	5.321	5.321	0.000	0.000	0.000	0.000
392	A	395	ALA	0	-0.001	-0.010	59.858	-0.104	-0.104	0.000	0.000	0.000	0.000
393	A	396	GLN	0	-0.048	-0.008	58.670	-0.039	-0.039	0.000	0.000	0.000	0.000
394	A	397	LYS	1	0.942	0.954	57.426	-5.621	-5.621	0.000	0.000	0.000	0.000
395	A	398	GLY	0	0.060	0.036	63.021	-0.078	-0.078	0.000	0.000	0.000	0.000
396	A	399	PHE	0	-0.026	-0.024	65.088	-0.107	-0.107	0.000	0.000	0.000	0.000
397	A	400	GLN	0	-0.019	-0.008	62.120	-0.023	-0.023	0.000	0.000	0.000	0.000
398	A	401	ASP	-1	-0.901	-0.938	66.705	4.826	4.826	0.000	0.000	0.000	0.000
399	A	402	VAL	0	-0.028	-0.017	68.577	-0.092	-0.092	0.000	0.000	0.000	0.000
400	A	403	GLU	-1	-0.969	-0.982	70.154	4.527	4.527	0.000	0.000	0.000	0.000
401	A	404	ALA	0	-0.011	0.001	70.466	-0.073	-0.073	0.000	0.000	0.000	0.000
402	A	405	GLN	0	-0.065	-0.054	71.246	-0.029	-0.029	0.000	0.000	0.000	0.000
403	A	406	ALA	0	0.048	0.027	74.472	-0.072	-0.072	0.000	0.000	0.000	0.000
404	A	407	ALA	0	-0.016	-0.001	76.009	-0.077	-0.077	0.000	0.000	0.000	0.000
405	A	408	THR	0	0.003	0.010	75.673	-0.062	-0.062	0.000	0.000	0.000	0.000
406	A	409	ALA	0	0.003	0.009	78.299	-0.064	-0.064	0.000	0.000	0.000	0.000
407	A	410	ASN	0	0.018	-0.008	80.350	-0.092	-0.092	0.000	0.000	0.000	0.000
408	A	411	HIS	0	-0.007	-0.007	79.245	-0.100	-0.100	0.000	0.000	0.000	0.000
409	A	412	THR	0	-0.016	-0.019	81.263	-0.046	-0.046	0.000	0.000	0.000	0.000
410	A	413	VAL	0	-0.016	-0.004	83.740	-0.049	-0.049	0.000	0.000	0.000	0.000
411	A	414	MET	0	0.011	0.005	86.504	-0.060	-0.060	0.000	0.000	0.000	0.000
412	A	415	ALA	0	-0.015	-0.005	85.543	-0.041	-0.041	0.000	0.000	0.000	0.000
413	A	416	LEU	0	0.005	-0.006	85.889	-0.043	-0.043	0.000	0.000	0.000	0.000
414	A	417	MET	0	-0.028	-0.002	89.127	-0.042	-0.042	0.000	0.000	0.000	0.000
415	A	418	ALA	0	0.050	0.036	90.943	-0.039	-0.039	0.000	0.000	0.000	0.000
416	A	419	SER	0	-0.027	-0.028	89.581	-0.029	-0.029	0.000	0.000	0.000	0.000
417	A	420	LEU	0	-0.055	-0.012	92.189	-0.032	-0.032	0.000	0.000	0.000	0.000
418	A	421	ASP	-1	-0.917	-0.956	94.652	3.328	3.328	0.000	0.000	0.000	0.000
419	A	422	ALA	0	-0.038	-0.027	94.238	-0.035	-0.035	0.000	0.000	0.000	0.000
420	A	423	GLU	-1	-1.002	-0.984	94.518	3.353	3.353	0.000	0.000	0.000	0.000
421	A	424	LYS	1	1.004	0.978	96.469	-3.294	-3.294	0.000	0.000	0.000	0.000
422	A	425	ALA	0	0.005	0.019	99.783	-0.044	-0.044	0.000	0.000	0.000	0.000
423	A	426	GLN	0	-0.048	-0.054	95.646	-0.049	-0.049	0.000	0.000	0.000	0.000
424	A	427	GLY	0	0.008	0.016	100.015	-0.018	-0.018	0.000	0.000	0.000	0.000
425	A	428	GLN	0	0.020	-0.008	101.396	-0.041	-0.041	0.000	0.000	0.000	0.000
426	A	429	LYS	1	0.997	1.021	100.273	-3.259	-3.259	0.000	0.000	0.000	0.000
427	A	430	LYS	1	0.984	0.993	100.493	-3.258	-3.258	0.000	0.000	0.000	0.000
428	A	431	VAL	0	-0.032	-0.011	104.359	-0.016	-0.016	0.000	0.000	0.000	0.000
429	A	432	GLU	-1	-0.895	-0.944	106.750	2.976	2.976	0.000	0.000	0.000	0.000
430	A	433	GLU	-1	-0.963	-0.980	105.390	3.087	3.087	0.000	0.000	0.000	0.000
431	A	434	LEU	0	-0.029	-0.016	105.134	-0.021	-0.021	0.000	0.000	0.000	0.000
432	A	435	GLU	-1	-0.953	-0.990	109.221	2.903	2.903	0.000	0.000	0.000	0.000
433	A	436	GLY	0	-0.008	-0.004	111.959	-0.038	-0.038	0.000	0.000	0.000	0.000
434	A	437	GLU	-1	-0.961	-0.990	109.128	2.969	2.969	0.000	0.000	0.000	0.000
435	A	438	ILE	0	-0.013	-0.001	111.813	-0.032	-0.032	0.000	0.000	0.000	0.000
436	A	439	THR	0	-0.009	0.015	115.040	-0.039	-0.039	0.000	0.000	0.000	0.000
437	A	440	THR	0	0.054	0.023	116.500	-0.033	-0.033	0.000	0.000	0.000	0.000
438	A	441	LEU	0	-0.036	-0.022	113.979	-0.027	-0.027	0.000	0.000	0.000	0.000
439	A	442	ASN	0	-0.064	-0.039	118.287	-0.043	-0.043	0.000	0.000	0.000	0.000
440	A	443	HIS	0	-0.015	-0.009	120.581	-0.017	-0.017	0.000	0.000	0.000	0.000
441	A	444	LYS	1	0.952	0.985	118.497	-2.776	-2.776	0.000	0.000	0.000	0.000
442	A	445	LEU	0	0.005	0.003	121.129	-0.022	-0.022	0.000	0.000	0.000	0.000
443	A	446	GLN	0	0.023	0.012	123.275	-0.008	-0.008	0.000	0.000	0.000	0.000
444	A	447	ASP	-1	-0.892	-0.945	125.941	2.559	2.559	0.000	0.000	0.000	0.000
445	A	448	ALA	0	-0.032	-0.012	125.246	-0.020	-0.020	0.000	0.000	0.000	0.000
446	A	449	SER	0	-0.024	-0.034	127.034	-0.018	-0.018	0.000	0.000	0.000	0.000
447	A	450	ALA	0	0.030	0.015	128.592	-0.025	-0.025	0.000	0.000	0.000	0.000
448	A	451	GLU	-1	-0.958	-0.931	130.293	2.480	2.480	0.000	0.000	0.000	0.000
449	A	452	VAL	0	0.003	-0.009	129.282	-0.023	-0.023	0.000	0.000	0.000	0.000
450	A	453	GLU	-1	-0.965	-0.982	132.280	2.440	2.440	0.000	0.000	0.000	0.000
451	A	454	ARG	1	0.859	0.888	133.323	-2.465	-2.465	0.000	0.000	0.000	0.000
452	A	455	LEU	0	-0.025	-0.011	133.147	-0.021	-0.021	0.000	0.000	0.000	0.000
453	A	456	ARG	1	0.918	0.959	129.780	-2.505	-2.505	0.000	0.000	0.000	0.000
454	A	457	ARG	1	0.884	0.977	136.669	-2.407	-2.407	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)