FMO DATABASE

FMODB ID: K93L3

Calculation Name: 3MQ9-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MQ9

Chain ID: D

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	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	454
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7323697.368984
FMO2-HF: Nuclear repulsion	7150091.498182
FMO2-HF: Total energy	-173605.870801
FMO2-MP2: Total energy	-174118.236963

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(D:4:GLU)

Summations of interaction energy for fragment #1(D: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.
4.523	2.6259999999999	25.133	-12.225	-11.01	0.121

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.862 / q_NPA : -0.935

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	D	6	LYS	1	0.768	0.866	1.814	-137.994	-141.642	24.759	-11.476	-9.635	0.121
4	D	7	LEU	0	0.006	0.016	4.817	2.982	3.096	-0.001	-0.010	-0.103	0.000
5	D	8	VAL	0	0.019	0.026	7.138	-2.961	-2.961	0.000	0.000	0.000	0.000
6	D	9	ILE	0	0.001	-0.007	9.519	-0.953	-0.953	0.000	0.000	0.000	0.000
7	D	10	TRP	0	-0.043	-0.042	12.908	-1.134	-1.134	0.000	0.000	0.000	0.000
8	D	11	ILE	0	0.035	0.005	15.781	-0.532	-0.532	0.000	0.000	0.000	0.000
9	D	12	ASN	0	0.002	-0.008	19.322	0.295	0.295	0.000	0.000	0.000	0.000
10	D	13	GLY	0	0.068	0.033	22.618	0.014	0.014	0.000	0.000	0.000	0.000
11	D	14	ASP	-1	-0.847	-0.919	24.420	11.070	11.070	0.000	0.000	0.000	0.000
12	D	15	LYS	1	0.881	0.934	23.500	-11.382	-11.382	0.000	0.000	0.000	0.000
13	D	16	GLY	0	0.039	0.036	25.038	-0.052	-0.052	0.000	0.000	0.000	0.000
14	D	17	TYR	0	0.024	-0.007	20.252	0.440	0.440	0.000	0.000	0.000	0.000
15	D	18	ASN	0	-0.031	-0.028	20.464	1.188	1.188	0.000	0.000	0.000	0.000
16	D	19	GLY	0	0.042	0.013	22.501	0.132	0.132	0.000	0.000	0.000	0.000
17	D	20	LEU	0	-0.004	0.006	17.374	0.336	0.336	0.000	0.000	0.000	0.000
18	D	21	ALA	0	-0.017	-0.012	17.690	0.730	0.730	0.000	0.000	0.000	0.000
19	D	22	GLU	-1	-0.877	-0.924	18.433	14.667	14.667	0.000	0.000	0.000	0.000
20	D	23	VAL	0	-0.019	-0.004	18.705	0.139	0.139	0.000	0.000	0.000	0.000
21	D	24	GLY	0	0.017	-0.003	15.493	0.400	0.400	0.000	0.000	0.000	0.000
22	D	25	LYS	1	0.883	0.934	15.167	-14.286	-14.286	0.000	0.000	0.000	0.000
23	D	26	LYS	1	0.750	0.848	17.657	-14.025	-14.025	0.000	0.000	0.000	0.000
24	D	27	PHE	0	0.056	0.033	10.900	-0.219	-0.219	0.000	0.000	0.000	0.000
25	D	28	GLU	-1	-0.827	-0.898	13.158	23.850	23.850	0.000	0.000	0.000	0.000
26	D	29	LYS	1	0.864	0.935	14.547	-13.662	-13.662	0.000	0.000	0.000	0.000
27	D	30	ASP	-1	-0.791	-0.865	17.223	14.706	14.706	0.000	0.000	0.000	0.000
28	D	31	THR	0	-0.001	0.009	12.368	0.528	0.528	0.000	0.000	0.000	0.000
29	D	32	GLY	0	0.017	0.011	12.816	-0.255	-0.255	0.000	0.000	0.000	0.000
30	D	33	ILE	0	-0.083	-0.028	6.901	2.661	2.661	0.000	0.000	0.000	0.000
31	D	34	LYS	1	0.859	0.908	9.227	-27.468	-27.468	0.000	0.000	0.000	0.000
32	D	35	VAL	0	0.002	0.010	9.016	2.739	2.739	0.000	0.000	0.000	0.000
33	D	36	THR	0	-0.056	-0.017	11.007	-1.442	-1.442	0.000	0.000	0.000	0.000
34	D	37	VAL	0	-0.011	-0.004	12.494	0.622	0.622	0.000	0.000	0.000	0.000
35	D	38	GLU	-1	-0.909	-0.946	12.814	22.649	22.649	0.000	0.000	0.000	0.000
36	D	39	HIS	0	0.004	-0.011	16.706	-0.461	-0.461	0.000	0.000	0.000	0.000
37	D	40	PRO	0	-0.025	-0.003	16.731	-0.824	-0.824	0.000	0.000	0.000	0.000
38	D	41	ASP	-1	-0.797	-0.913	19.879	11.697	11.697	0.000	0.000	0.000	0.000
39	D	42	LYS	1	0.754	0.880	22.186	-11.092	-11.092	0.000	0.000	0.000	0.000
40	D	43	LEU	0	0.048	0.026	18.547	0.233	0.233	0.000	0.000	0.000	0.000
41	D	44	GLU	-1	-0.783	-0.888	19.525	12.756	12.756	0.000	0.000	0.000	0.000
42	D	45	GLU	-1	-0.913	-0.957	21.497	11.517	11.517	0.000	0.000	0.000	0.000
43	D	46	LYS	1	0.871	0.922	18.227	-14.455	-14.455	0.000	0.000	0.000	0.000
44	D	47	PHE	0	0.027	0.020	13.323	0.436	0.436	0.000	0.000	0.000	0.000
45	D	48	PRO	0	-0.020	-0.019	16.243	0.655	0.655	0.000	0.000	0.000	0.000
46	D	49	GLN	0	-0.062	-0.026	18.059	-0.156	-0.156	0.000	0.000	0.000	0.000
47	D	50	VAL	0	-0.005	0.006	13.328	0.241	0.241	0.000	0.000	0.000	0.000
48	D	51	ALA	0	0.035	0.029	12.295	1.225	1.225	0.000	0.000	0.000	0.000
49	D	52	ALA	0	-0.057	-0.025	12.815	0.680	0.680	0.000	0.000	0.000	0.000
50	D	53	THR	0	-0.097	-0.072	13.138	-1.224	-1.224	0.000	0.000	0.000	0.000
51	D	54	GLY	0	-0.039	-0.008	9.611	1.027	1.027	0.000	0.000	0.000	0.000
52	D	55	ASP	-1	-0.883	-0.899	7.989	30.783	30.783	0.000	0.000	0.000	0.000
53	D	56	GLY	0	-0.018	-0.031	9.930	-1.722	-1.722	0.000	0.000	0.000	0.000
54	D	57	PRO	0	-0.044	-0.007	8.859	2.339	2.339	0.000	0.000	0.000	0.000
55	D	58	ASP	-1	-0.752	-0.865	6.192	36.656	36.656	0.000	0.000	0.000	0.000
56	D	59	ILE	0	-0.031	-0.026	9.123	-1.832	-1.832	0.000	0.000	0.000	0.000
57	D	60	ILE	0	-0.015	0.001	12.782	0.256	0.256	0.000	0.000	0.000	0.000
58	D	61	PHE	0	0.029	-0.001	15.885	-0.749	-0.749	0.000	0.000	0.000	0.000
59	D	62	TRP	0	-0.034	-0.038	19.299	-0.049	-0.049	0.000	0.000	0.000	0.000
60	D	63	ALA	0	0.017	0.023	22.415	-0.055	-0.055	0.000	0.000	0.000	0.000
61	D	64	HIS	0	0.045	0.009	24.628	0.330	0.330	0.000	0.000	0.000	0.000
62	D	65	ASP	-1	-0.896	-0.947	25.677	10.574	10.574	0.000	0.000	0.000	0.000
63	D	66	ARG	1	0.962	0.974	23.391	-11.935	-11.935	0.000	0.000	0.000	0.000
64	D	67	PHE	0	-0.026	-0.021	19.769	0.306	0.306	0.000	0.000	0.000	0.000
65	D	68	GLY	0	0.019	0.020	22.850	0.207	0.207	0.000	0.000	0.000	0.000
66	D	69	GLY	0	-0.034	-0.016	24.945	-0.003	-0.003	0.000	0.000	0.000	0.000
67	D	70	TYR	0	-0.029	-0.042	19.208	0.041	0.041	0.000	0.000	0.000	0.000
68	D	71	ALA	0	0.067	0.032	20.648	0.289	0.289	0.000	0.000	0.000	0.000
69	D	72	GLN	0	-0.039	0.016	21.703	-0.020	-0.020	0.000	0.000	0.000	0.000
70	D	73	SER	0	-0.059	-0.031	20.859	-0.325	-0.325	0.000	0.000	0.000	0.000
71	D	74	GLY	0	-0.044	-0.024	19.737	0.336	0.336	0.000	0.000	0.000	0.000
72	D	75	LEU	0	-0.007	-0.007	16.126	0.611	0.611	0.000	0.000	0.000	0.000
73	D	76	LEU	0	-0.056	-0.016	15.057	1.031	1.031	0.000	0.000	0.000	0.000
74	D	77	ALA	0	-0.014	-0.014	13.597	-0.509	-0.509	0.000	0.000	0.000	0.000
75	D	78	GLU	-1	-0.920	-0.969	15.748	11.908	11.908	0.000	0.000	0.000	0.000
76	D	79	ILE	0	-0.034	0.001	17.072	0.450	0.450	0.000	0.000	0.000	0.000
77	D	80	THR	0	0.000	-0.014	18.093	-0.559	-0.559	0.000	0.000	0.000	0.000
78	D	81	PRO	0	0.002	0.029	20.048	0.175	0.175	0.000	0.000	0.000	0.000
79	D	82	ASP	-1	-0.803	-0.906	21.785	11.171	11.171	0.000	0.000	0.000	0.000
80	D	83	LYS	1	0.816	0.860	24.647	-8.981	-8.981	0.000	0.000	0.000	0.000
81	D	84	ALA	0	0.001	0.003	27.139	-0.328	-0.328	0.000	0.000	0.000	0.000
82	D	85	PHE	0	0.006	0.004	22.598	-0.167	-0.167	0.000	0.000	0.000	0.000
83	D	86	GLN	0	-0.047	-0.026	25.461	-0.474	-0.474	0.000	0.000	0.000	0.000
84	D	87	ASP	-1	-0.787	-0.860	27.451	8.833	8.833	0.000	0.000	0.000	0.000
85	D	88	LYS	1	0.935	0.977	24.176	-11.833	-11.833	0.000	0.000	0.000	0.000
86	D	89	LEU	0	0.018	0.022	25.421	-0.016	-0.016	0.000	0.000	0.000	0.000
87	D	90	TYR	0	0.036	0.020	29.531	-0.356	-0.356	0.000	0.000	0.000	0.000
88	D	91	PRO	0	-0.018	-0.007	31.654	0.183	0.183	0.000	0.000	0.000	0.000
89	D	92	PHE	0	0.051	0.020	32.017	0.208	0.208	0.000	0.000	0.000	0.000
90	D	93	THR	0	-0.029	-0.027	28.768	0.237	0.237	0.000	0.000	0.000	0.000
91	D	94	TRP	0	0.022	-0.015	23.566	0.544	0.544	0.000	0.000	0.000	0.000
92	D	95	ASP	-1	-0.807	-0.885	28.329	9.143	9.143	0.000	0.000	0.000	0.000
93	D	96	ALA	0	-0.006	0.015	28.849	-0.071	-0.071	0.000	0.000	0.000	0.000
94	D	97	VAL	0	-0.058	-0.014	23.841	0.266	0.266	0.000	0.000	0.000	0.000
95	D	98	ARG	1	0.908	0.952	24.848	-9.458	-9.458	0.000	0.000	0.000	0.000
96	D	99	TYR	0	0.023	-0.009	24.928	-0.359	-0.359	0.000	0.000	0.000	0.000
97	D	100	ASN	0	-0.004	-0.010	26.278	-0.011	-0.011	0.000	0.000	0.000	0.000
98	D	101	GLY	0	-0.010	-0.003	28.095	0.106	0.106	0.000	0.000	0.000	0.000
99	D	102	LYS	1	0.935	0.992	23.129	-11.326	-11.326	0.000	0.000	0.000	0.000
100	D	103	LEU	0	0.002	0.013	23.383	-0.147	-0.147	0.000	0.000	0.000	0.000
101	D	104	ILE	0	-0.016	-0.026	20.430	0.434	0.434	0.000	0.000	0.000	0.000
102	D	105	ALA	0	-0.027	-0.013	19.219	0.735	0.735	0.000	0.000	0.000	0.000
103	D	106	TYR	0	-0.015	-0.037	16.858	-0.408	-0.408	0.000	0.000	0.000	0.000
104	D	107	PRO	0	0.013	0.018	21.632	0.217	0.217	0.000	0.000	0.000	0.000
105	D	108	ILE	0	-0.024	-0.013	20.902	0.207	0.207	0.000	0.000	0.000	0.000
106	D	109	ALA	0	-0.008	0.006	25.054	-0.249	-0.249	0.000	0.000	0.000	0.000
107	D	110	VAL	0	-0.048	-0.028	28.213	0.092	0.092	0.000	0.000	0.000	0.000
108	D	111	GLU	-1	-0.888	-0.941	31.338	9.341	9.341	0.000	0.000	0.000	0.000
109	D	112	ALA	0	0.043	0.007	33.698	-0.034	-0.034	0.000	0.000	0.000	0.000
110	D	113	LEU	0	-0.028	0.014	37.144	-0.076	-0.076	0.000	0.000	0.000	0.000
111	D	114	SER	0	0.019	-0.002	40.313	0.003	0.003	0.000	0.000	0.000	0.000
112	D	115	LEU	0	0.015	0.011	42.868	-0.014	-0.014	0.000	0.000	0.000	0.000
113	D	116	ILE	0	-0.041	-0.008	42.744	-0.030	-0.030	0.000	0.000	0.000	0.000
114	D	117	TYR	0	-0.011	-0.019	47.165	-0.121	-0.121	0.000	0.000	0.000	0.000
115	D	118	ASN	0	0.064	0.033	50.478	0.040	0.040	0.000	0.000	0.000	0.000
116	D	119	LYS	1	0.901	0.934	49.430	-6.424	-6.424	0.000	0.000	0.000	0.000
117	D	120	ASP	-1	-0.858	-0.923	54.685	5.621	5.621	0.000	0.000	0.000	0.000
118	D	121	LEU	0	-0.100	-0.042	56.366	-0.119	-0.119	0.000	0.000	0.000	0.000
119	D	122	LEU	0	-0.036	-0.027	54.982	-0.090	-0.090	0.000	0.000	0.000	0.000
120	D	123	PRO	0	0.014	0.029	55.477	0.116	0.116	0.000	0.000	0.000	0.000
121	D	124	ASN	0	-0.067	-0.041	55.517	0.029	0.029	0.000	0.000	0.000	0.000
122	D	125	PRO	0	0.013	0.022	51.703	-0.073	-0.073	0.000	0.000	0.000	0.000
123	D	126	PRO	0	0.023	0.019	53.945	-0.031	-0.031	0.000	0.000	0.000	0.000
124	D	127	LYS	1	0.954	0.966	53.034	-5.510	-5.510	0.000	0.000	0.000	0.000
125	D	128	THR	0	-0.090	-0.046	53.508	0.038	0.038	0.000	0.000	0.000	0.000
126	D	129	TRP	0	0.066	-0.008	48.504	-0.071	-0.071	0.000	0.000	0.000	0.000
127	D	130	GLU	-1	-0.800	-0.904	54.691	5.518	5.518	0.000	0.000	0.000	0.000
128	D	131	GLU	-1	-0.864	-0.912	57.448	5.342	5.342	0.000	0.000	0.000	0.000
129	D	132	ILE	0	0.018	0.004	53.716	-0.053	-0.053	0.000	0.000	0.000	0.000
130	D	133	PRO	0	0.018	0.015	58.263	-0.053	-0.053	0.000	0.000	0.000	0.000
131	D	134	ALA	0	-0.054	-0.036	61.068	-0.058	-0.058	0.000	0.000	0.000	0.000
132	D	135	LEU	0	0.064	0.033	57.692	-0.062	-0.062	0.000	0.000	0.000	0.000
133	D	136	ASP	-1	-0.747	-0.848	59.563	5.263	5.263	0.000	0.000	0.000	0.000
134	D	137	LYS	1	0.899	0.956	61.156	-4.887	-4.887	0.000	0.000	0.000	0.000
135	D	138	GLU	-1	-0.864	-0.925	63.843	4.883	4.883	0.000	0.000	0.000	0.000
136	D	139	LEU	0	-0.011	-0.001	58.769	-0.041	-0.041	0.000	0.000	0.000	0.000
137	D	140	LYS	1	0.830	0.906	59.770	-5.259	-5.259	0.000	0.000	0.000	0.000
138	D	141	ALA	0	-0.043	-0.007	64.161	-0.048	-0.048	0.000	0.000	0.000	0.000
139	D	142	LYS	1	0.815	0.906	63.402	-5.003	-5.003	0.000	0.000	0.000	0.000
140	D	143	GLY	0	-0.016	-0.004	64.248	0.052	0.052	0.000	0.000	0.000	0.000
141	D	144	LYS	1	0.855	0.932	58.715	-5.309	-5.309	0.000	0.000	0.000	0.000
142	D	145	SER	0	0.017	-0.002	56.337	-0.051	-0.051	0.000	0.000	0.000	0.000
143	D	146	ALA	0	0.017	0.009	57.033	0.047	0.047	0.000	0.000	0.000	0.000
144	D	147	LEU	0	-0.046	-0.020	50.083	0.072	0.072	0.000	0.000	0.000	0.000
145	D	148	MET	0	-0.027	-0.005	51.550	-0.096	-0.096	0.000	0.000	0.000	0.000
146	D	149	PHE	0	0.062	0.012	46.322	0.094	0.094	0.000	0.000	0.000	0.000
147	D	150	ASN	0	0.006	0.001	42.390	-0.202	-0.202	0.000	0.000	0.000	0.000
148	D	151	LEU	0	0.008	0.002	45.895	0.064	0.064	0.000	0.000	0.000	0.000
149	D	152	GLN	0	0.005	0.003	45.428	-0.026	-0.026	0.000	0.000	0.000	0.000
150	D	153	GLU	-1	-0.844	-0.911	39.930	7.683	7.683	0.000	0.000	0.000	0.000
151	D	154	PRO	0	0.032	0.008	41.517	-0.058	-0.058	0.000	0.000	0.000	0.000
152	D	155	TYR	0	-0.035	-0.008	35.675	-0.127	-0.127	0.000	0.000	0.000	0.000
153	D	156	PHE	0	0.033	0.006	39.973	0.045	0.045	0.000	0.000	0.000	0.000
154	D	157	THR	0	0.014	0.015	43.144	-0.094	-0.094	0.000	0.000	0.000	0.000
155	D	158	TRP	0	-0.044	-0.032	41.144	-0.228	-0.228	0.000	0.000	0.000	0.000
156	D	159	PRO	0	0.033	0.008	42.290	-0.106	-0.106	0.000	0.000	0.000	0.000
157	D	160	LEU	0	-0.013	0.012	44.696	-0.079	-0.079	0.000	0.000	0.000	0.000
158	D	161	ILE	0	-0.059	-0.021	46.773	-0.110	-0.110	0.000	0.000	0.000	0.000
159	D	162	ALA	0	0.023	0.004	44.441	-0.109	-0.109	0.000	0.000	0.000	0.000
160	D	163	ALA	0	0.034	0.032	46.373	0.003	0.003	0.000	0.000	0.000	0.000
161	D	164	ASP	-1	-0.864	-0.925	47.920	5.801	5.801	0.000	0.000	0.000	0.000
162	D	165	GLY	0	0.012	0.006	47.839	-0.087	-0.087	0.000	0.000	0.000	0.000
163	D	166	GLY	0	-0.067	-0.016	46.784	-0.002	-0.002	0.000	0.000	0.000	0.000
164	D	167	TYR	0	-0.047	-0.051	41.611	0.017	0.017	0.000	0.000	0.000	0.000
165	D	168	ALA	0	-0.006	-0.005	38.696	-0.094	-0.094	0.000	0.000	0.000	0.000
166	D	169	PHE	0	-0.014	-0.022	37.346	-0.107	-0.107	0.000	0.000	0.000	0.000
167	D	170	LYS	1	0.836	0.908	38.636	-6.804	-6.804	0.000	0.000	0.000	0.000
168	D	171	TYR	0	-0.054	-0.052	32.091	0.191	0.191	0.000	0.000	0.000	0.000
169	D	172	GLU	-1	-0.968	-0.983	36.151	7.950	7.950	0.000	0.000	0.000	0.000
170	D	173	ASN	0	-0.069	-0.047	34.886	0.038	0.038	0.000	0.000	0.000	0.000
171	D	174	GLY	0	0.070	0.035	31.118	0.141	0.141	0.000	0.000	0.000	0.000
172	D	175	LYS	1	0.778	0.909	30.014	-9.287	-9.287	0.000	0.000	0.000	0.000
173	D	176	TYR	0	0.085	0.033	31.686	-0.068	-0.068	0.000	0.000	0.000	0.000
174	D	177	ASP	-1	-0.796	-0.884	35.625	7.519	7.519	0.000	0.000	0.000	0.000
175	D	178	ILE	0	-0.065	-0.057	35.094	-0.087	-0.087	0.000	0.000	0.000	0.000
176	D	179	LYS	1	0.877	0.923	38.083	-7.038	-7.038	0.000	0.000	0.000	0.000
177	D	180	ASP	-1	-0.776	-0.816	41.418	6.722	6.722	0.000	0.000	0.000	0.000
178	D	181	VAL	0	0.018	-0.015	41.522	0.176	0.176	0.000	0.000	0.000	0.000
179	D	182	GLY	0	-0.044	0.004	43.573	-0.179	-0.179	0.000	0.000	0.000	0.000
180	D	183	VAL	0	0.027	-0.007	43.838	-0.028	-0.028	0.000	0.000	0.000	0.000
181	D	184	ASP	-1	-0.823	-0.905	46.626	5.927	5.927	0.000	0.000	0.000	0.000
182	D	185	ASN	0	-0.004	0.013	48.199	-0.159	-0.159	0.000	0.000	0.000	0.000
183	D	186	ALA	0	-0.010	-0.024	51.029	-0.033	-0.033	0.000	0.000	0.000	0.000
184	D	187	GLY	0	0.036	0.027	50.592	-0.066	-0.066	0.000	0.000	0.000	0.000
185	D	188	ALA	0	0.050	0.024	48.274	-0.035	-0.035	0.000	0.000	0.000	0.000
186	D	189	LYS	1	0.825	0.907	50.162	-5.769	-5.769	0.000	0.000	0.000	0.000
187	D	190	ALA	0	-0.010	0.010	53.587	-0.071	-0.071	0.000	0.000	0.000	0.000
188	D	191	GLY	0	0.070	0.037	51.564	-0.064	-0.064	0.000	0.000	0.000	0.000
189	D	192	LEU	0	0.007	-0.005	50.384	-0.030	-0.030	0.000	0.000	0.000	0.000
190	D	193	THR	0	-0.037	-0.042	52.529	-0.075	-0.075	0.000	0.000	0.000	0.000
191	D	194	PHE	0	0.016	0.017	54.475	-0.090	-0.090	0.000	0.000	0.000	0.000
192	D	195	LEU	0	-0.002	-0.002	49.865	-0.038	-0.038	0.000	0.000	0.000	0.000
193	D	196	VAL	0	0.010	-0.003	53.972	-0.040	-0.040	0.000	0.000	0.000	0.000
194	D	197	ASP	-1	-0.860	-0.931	56.374	5.114	5.114	0.000	0.000	0.000	0.000
195	D	198	LEU	0	-0.024	-0.003	54.541	-0.101	-0.101	0.000	0.000	0.000	0.000
196	D	199	ILE	0	-0.007	0.005	53.469	-0.049	-0.049	0.000	0.000	0.000	0.000
197	D	200	LYS	1	0.915	0.967	57.926	-5.270	-5.270	0.000	0.000	0.000	0.000
198	D	201	ASN	0	-0.146	-0.086	61.215	-0.171	-0.171	0.000	0.000	0.000	0.000
199	D	202	LYS	1	0.931	0.963	61.118	-4.847	-4.847	0.000	0.000	0.000	0.000
200	D	203	HIS	0	-0.073	-0.059	58.737	-0.055	-0.055	0.000	0.000	0.000	0.000
201	D	204	MET	0	-0.023	0.000	51.189	0.070	0.070	0.000	0.000	0.000	0.000
202	D	205	ASN	0	-0.022	-0.016	55.111	-0.174	-0.174	0.000	0.000	0.000	0.000
203	D	206	ALA	0	0.013	-0.005	53.901	0.103	0.103	0.000	0.000	0.000	0.000
204	D	207	ASP	-1	-0.900	-0.931	51.691	5.891	5.891	0.000	0.000	0.000	0.000
205	D	208	THR	0	-0.013	0.003	49.802	-0.006	-0.006	0.000	0.000	0.000	0.000
206	D	209	ASP	-1	-0.825	-0.920	45.978	6.826	6.826	0.000	0.000	0.000	0.000
207	D	210	TYR	0	-0.077	-0.063	40.690	-0.019	-0.019	0.000	0.000	0.000	0.000
208	D	211	SER	0	0.041	0.012	44.595	-0.012	-0.012	0.000	0.000	0.000	0.000
209	D	212	ILE	0	-0.027	-0.009	45.713	-0.066	-0.066	0.000	0.000	0.000	0.000
210	D	213	ALA	0	-0.007	0.002	47.091	-0.082	-0.082	0.000	0.000	0.000	0.000
211	D	214	GLU	-1	-0.826	-0.875	42.404	7.453	7.453	0.000	0.000	0.000	0.000
212	D	215	ALA	0	0.011	0.006	46.720	-0.065	-0.065	0.000	0.000	0.000	0.000
213	D	216	ALA	0	-0.012	-0.012	49.412	-0.100	-0.100	0.000	0.000	0.000	0.000
214	D	217	PHE	0	-0.008	-0.006	47.940	-0.109	-0.109	0.000	0.000	0.000	0.000
215	D	218	ASN	0	0.036	0.016	45.003	-0.127	-0.127	0.000	0.000	0.000	0.000
216	D	219	LYS	1	0.818	0.901	49.507	-5.952	-5.952	0.000	0.000	0.000	0.000
217	D	220	GLY	0	-0.002	0.011	52.859	-0.127	-0.127	0.000	0.000	0.000	0.000
218	D	221	GLU	-1	-0.841	-0.908	54.650	5.656	5.656	0.000	0.000	0.000	0.000
219	D	222	THR	0	-0.035	-0.029	52.406	-0.077	-0.077	0.000	0.000	0.000	0.000
220	D	223	ALA	0	0.001	0.007	53.955	0.077	0.077	0.000	0.000	0.000	0.000
221	D	224	MET	0	-0.006	-0.010	51.160	0.086	0.086	0.000	0.000	0.000	0.000
222	D	225	THR	0	0.045	0.018	46.218	0.019	0.019	0.000	0.000	0.000	0.000
223	D	226	ILE	0	-0.011	-0.018	43.920	-0.019	-0.019	0.000	0.000	0.000	0.000
224	D	227	ASN	0	0.034	-0.018	40.881	0.206	0.206	0.000	0.000	0.000	0.000
225	D	228	GLY	0	0.055	0.034	37.816	-0.058	-0.058	0.000	0.000	0.000	0.000
226	D	229	PRO	0	0.028	0.000	34.996	-0.137	-0.137	0.000	0.000	0.000	0.000
227	D	230	TRP	0	-0.025	-0.003	34.479	0.006	0.006	0.000	0.000	0.000	0.000
228	D	231	ALA	0	-0.019	0.004	36.134	-0.026	-0.026	0.000	0.000	0.000	0.000
229	D	232	TRP	0	0.020	0.012	37.904	-0.165	-0.165	0.000	0.000	0.000	0.000
230	D	233	SER	0	0.049	0.044	38.000	-0.115	-0.115	0.000	0.000	0.000	0.000
231	D	234	ASN	0	-0.042	-0.046	40.002	-0.002	-0.002	0.000	0.000	0.000	0.000
232	D	235	ILE	0	-0.019	-0.005	42.343	-0.192	-0.192	0.000	0.000	0.000	0.000
233	D	236	ASP	-1	-0.836	-0.898	41.235	7.356	7.356	0.000	0.000	0.000	0.000
234	D	237	THR	0	-0.055	-0.039	43.038	-0.170	-0.170	0.000	0.000	0.000	0.000
235	D	238	SER	0	-0.047	-0.021	45.430	-0.101	-0.101	0.000	0.000	0.000	0.000
236	D	239	LYS	1	0.828	0.909	46.527	-6.927	-6.927	0.000	0.000	0.000	0.000
237	D	240	VAL	0	0.017	0.031	49.573	-0.139	-0.139	0.000	0.000	0.000	0.000
238	D	241	ASN	0	-0.040	-0.027	49.649	0.259	0.259	0.000	0.000	0.000	0.000
239	D	242	TYR	0	-0.036	-0.049	43.205	-0.096	-0.096	0.000	0.000	0.000	0.000
240	D	243	GLY	0	-0.025	-0.005	47.791	0.040	0.040	0.000	0.000	0.000	0.000
241	D	244	VAL	0	0.004	-0.002	42.379	-0.022	-0.022	0.000	0.000	0.000	0.000
242	D	245	THR	0	-0.005	-0.004	45.777	0.024	0.024	0.000	0.000	0.000	0.000
243	D	246	VAL	0	0.010	0.011	45.433	0.108	0.108	0.000	0.000	0.000	0.000
244	D	247	LEU	0	-0.021	-0.017	43.144	-0.135	-0.135	0.000	0.000	0.000	0.000
245	D	248	PRO	0	0.000	0.014	47.270	-0.032	-0.032	0.000	0.000	0.000	0.000
246	D	249	THR	0	-0.050	-0.026	49.655	0.069	0.069	0.000	0.000	0.000	0.000
247	D	250	PHE	0	0.011	0.007	51.502	-0.098	-0.098	0.000	0.000	0.000	0.000
248	D	251	LYS	1	0.869	0.921	52.763	-5.525	-5.525	0.000	0.000	0.000	0.000
249	D	252	GLY	0	-0.045	-0.014	54.460	0.022	0.022	0.000	0.000	0.000	0.000
250	D	253	GLN	0	-0.013	0.002	49.555	0.168	0.168	0.000	0.000	0.000	0.000
251	D	254	PRO	0	-0.011	-0.001	46.004	-0.042	-0.042	0.000	0.000	0.000	0.000
252	D	255	SER	0	0.030	-0.005	46.099	-0.015	-0.015	0.000	0.000	0.000	0.000
253	D	256	LYS	1	0.833	0.920	42.561	-6.603	-6.603	0.000	0.000	0.000	0.000
254	D	257	PRO	0	0.007	0.011	40.172	0.022	0.022	0.000	0.000	0.000	0.000
255	D	258	PHE	0	0.005	-0.006	36.142	0.077	0.077	0.000	0.000	0.000	0.000
256	D	259	VAL	0	-0.015	0.001	32.988	0.013	0.013	0.000	0.000	0.000	0.000
257	D	260	GLY	0	-0.018	-0.010	31.082	0.118	0.118	0.000	0.000	0.000	0.000
258	D	261	VAL	0	-0.009	-0.018	26.931	-0.084	-0.084	0.000	0.000	0.000	0.000
259	D	262	LEU	0	-0.013	0.012	23.048	0.306	0.306	0.000	0.000	0.000	0.000
260	D	263	SER	0	0.033	-0.002	22.484	-0.113	-0.113	0.000	0.000	0.000	0.000
261	D	264	ALA	0	-0.005	-0.005	17.800	0.299	0.299	0.000	0.000	0.000	0.000
262	D	265	GLY	0	0.026	0.008	17.222	-0.247	-0.247	0.000	0.000	0.000	0.000
263	D	266	ILE	0	0.024	0.004	11.396	0.722	0.722	0.000	0.000	0.000	0.000
264	D	267	ASN	0	0.004	0.011	10.048	-2.052	-2.052	0.000	0.000	0.000	0.000
265	D	268	ALA	0	0.041	0.021	11.346	0.786	0.786	0.000	0.000	0.000	0.000
266	D	269	ALA	0	-0.051	-0.032	10.236	0.162	0.162	0.000	0.000	0.000	0.000
267	D	270	SER	0	-0.002	0.006	6.852	1.794	1.794	0.000	0.000	0.000	0.000
268	D	271	PRO	0	-0.003	-0.014	2.547	-3.015	-2.172	0.343	-0.306	-0.879	0.000
269	D	272	ASN	0	-0.037	-0.031	3.636	-1.419	-0.625	0.032	-0.433	-0.393	0.000
270	D	273	LYS	1	0.885	0.943	5.961	-25.306	-25.306	0.000	0.000	0.000	0.000
271	D	274	GLU	-1	-0.911	-0.966	9.609	18.570	18.570	0.000	0.000	0.000	0.000
272	D	275	LEU	0	0.031	0.006	6.290	-0.701	-0.701	0.000	0.000	0.000	0.000
273	D	276	ALA	0	0.025	0.027	9.791	-0.782	-0.782	0.000	0.000	0.000	0.000
274	D	277	LYS	1	0.815	0.884	11.283	-15.873	-15.873	0.000	0.000	0.000	0.000
275	D	278	GLU	-1	-0.903	-0.939	12.622	16.326	16.326	0.000	0.000	0.000	0.000
276	D	279	PHE	0	-0.007	0.010	13.102	-0.914	-0.914	0.000	0.000	0.000	0.000
277	D	280	LEU	0	-0.005	-0.015	14.912	-1.035	-1.035	0.000	0.000	0.000	0.000
278	D	281	GLU	-1	-0.780	-0.864	17.456	13.490	13.490	0.000	0.000	0.000	0.000
279	D	282	ASN	0	-0.059	-0.045	17.632	-1.380	-1.380	0.000	0.000	0.000	0.000
280	D	283	TYR	0	-0.061	-0.043	17.431	-0.052	-0.052	0.000	0.000	0.000	0.000
281	D	284	LEU	0	-0.026	0.000	19.038	-0.399	-0.399	0.000	0.000	0.000	0.000
282	D	285	LEU	0	-0.050	-0.021	20.748	-0.678	-0.678	0.000	0.000	0.000	0.000
283	D	286	THR	0	-0.030	-0.049	22.709	-0.183	-0.183	0.000	0.000	0.000	0.000
284	D	287	ASP	-1	-0.791	-0.876	25.288	10.077	10.077	0.000	0.000	0.000	0.000
285	D	288	GLU	-1	-0.883	-0.937	25.131	11.447	11.447	0.000	0.000	0.000	0.000
286	D	289	GLY	0	0.021	0.018	22.907	0.139	0.139	0.000	0.000	0.000	0.000
287	D	290	LEU	0	-0.007	-0.014	23.635	0.075	0.075	0.000	0.000	0.000	0.000
288	D	291	GLU	-1	-0.799	-0.859	25.764	9.573	9.573	0.000	0.000	0.000	0.000
289	D	292	ALA	0	-0.020	-0.008	24.078	-0.167	-0.167	0.000	0.000	0.000	0.000
290	D	293	VAL	0	-0.046	-0.028	22.535	0.003	0.003	0.000	0.000	0.000	0.000
291	D	294	ASN	0	0.020	0.012	25.245	-0.208	-0.208	0.000	0.000	0.000	0.000
292	D	295	LYS	1	0.793	0.876	28.752	-10.013	-10.013	0.000	0.000	0.000	0.000
293	D	296	ASP	-1	-0.860	-0.898	25.224	11.981	11.981	0.000	0.000	0.000	0.000
294	D	297	LYS	1	0.849	0.913	26.815	-11.602	-11.602	0.000	0.000	0.000	0.000
295	D	298	PRO	0	-0.023	-0.001	28.820	0.223	0.223	0.000	0.000	0.000	0.000
296	D	299	LEU	0	-0.011	-0.011	25.602	0.092	0.092	0.000	0.000	0.000	0.000
297	D	300	GLY	0	-0.020	0.007	29.681	-0.073	-0.073	0.000	0.000	0.000	0.000
298	D	301	ALA	0	0.022	0.014	32.320	0.088	0.088	0.000	0.000	0.000	0.000
299	D	302	VAL	0	0.015	-0.006	28.816	0.372	0.372	0.000	0.000	0.000	0.000
300	D	303	ALA	0	-0.029	-0.023	27.522	-0.292	-0.292	0.000	0.000	0.000	0.000
301	D	304	LEU	0	-0.037	-0.008	26.496	-0.156	-0.156	0.000	0.000	0.000	0.000
302	D	305	LYS	1	0.842	0.907	29.221	-9.055	-9.055	0.000	0.000	0.000	0.000
303	D	306	SER	0	-0.017	-0.042	30.003	-0.118	-0.118	0.000	0.000	0.000	0.000
304	D	307	TYR	0	0.035	-0.002	30.105	-0.130	-0.130	0.000	0.000	0.000	0.000
305	D	308	GLU	-1	-0.828	-0.919	32.088	8.646	8.646	0.000	0.000	0.000	0.000
306	D	309	GLU	-1	-0.978	-0.995	34.153	7.972	7.972	0.000	0.000	0.000	0.000
307	D	310	GLU	-1	-0.844	-0.898	34.517	7.956	7.956	0.000	0.000	0.000	0.000
308	D	311	LEU	0	0.015	0.005	31.678	-0.211	-0.211	0.000	0.000	0.000	0.000
309	D	312	ALA	0	-0.004	0.010	36.235	-0.197	-0.197	0.000	0.000	0.000	0.000
310	D	313	LYS	1	0.769	0.860	39.069	-8.136	-8.136	0.000	0.000	0.000	0.000
311	D	314	ASP	-1	-0.837	-0.885	39.269	7.496	7.496	0.000	0.000	0.000	0.000
312	D	315	PRO	0	-0.008	-0.023	40.938	0.075	0.075	0.000	0.000	0.000	0.000
313	D	316	ARG	1	0.819	0.886	39.716	-7.733	-7.733	0.000	0.000	0.000	0.000
314	D	317	ILE	0	-0.010	0.002	35.349	0.056	0.056	0.000	0.000	0.000	0.000
315	D	318	ALA	0	0.023	0.020	38.221	0.093	0.093	0.000	0.000	0.000	0.000
316	D	319	ALA	0	-0.018	-0.001	40.420	-0.018	-0.018	0.000	0.000	0.000	0.000
317	D	320	THR	0	-0.055	-0.027	36.356	0.013	0.013	0.000	0.000	0.000	0.000
318	D	321	MET	0	0.031	0.024	33.261	0.041	0.041	0.000	0.000	0.000	0.000
319	D	322	GLU	-1	-0.840	-0.900	37.817	6.785	6.785	0.000	0.000	0.000	0.000
320	D	323	ASN	0	-0.017	-0.031	40.764	-0.164	-0.164	0.000	0.000	0.000	0.000
321	D	324	ALA	0	-0.008	0.007	35.742	0.001	0.001	0.000	0.000	0.000	0.000
322	D	325	GLN	0	-0.040	-0.020	36.722	-0.145	-0.145	0.000	0.000	0.000	0.000
323	D	326	LYS	1	0.776	0.880	38.855	-6.825	-6.825	0.000	0.000	0.000	0.000
324	D	327	GLY	0	0.018	0.010	39.594	-0.196	-0.196	0.000	0.000	0.000	0.000
325	D	328	GLU	-1	-0.856	-0.911	37.785	7.666	7.666	0.000	0.000	0.000	0.000
326	D	329	ILE	0	0.032	0.016	31.738	0.117	0.117	0.000	0.000	0.000	0.000
327	D	330	MET	0	-0.030	-0.009	31.174	-0.264	-0.264	0.000	0.000	0.000	0.000
328	D	331	PRO	0	0.036	0.024	31.594	0.296	0.296	0.000	0.000	0.000	0.000
329	D	332	ASN	0	-0.005	0.007	26.779	-0.221	-0.221	0.000	0.000	0.000	0.000
330	D	333	ILE	0	-0.016	-0.018	28.678	0.269	0.269	0.000	0.000	0.000	0.000
331	D	334	PRO	0	0.031	0.017	29.476	-0.158	-0.158	0.000	0.000	0.000	0.000
332	D	335	GLN	0	0.032	-0.004	31.577	0.034	0.034	0.000	0.000	0.000	0.000
333	D	336	MET	0	0.027	0.031	33.626	-0.301	-0.301	0.000	0.000	0.000	0.000
334	D	337	SER	0	-0.045	-0.020	33.515	-0.179	-0.179	0.000	0.000	0.000	0.000
335	D	338	ALA	0	0.023	0.014	35.543	-0.110	-0.110	0.000	0.000	0.000	0.000
336	D	339	PHE	0	0.034	0.015	38.471	-0.217	-0.217	0.000	0.000	0.000	0.000
337	D	340	TRP	0	0.051	0.023	34.336	-0.293	-0.293	0.000	0.000	0.000	0.000
338	D	341	TYR	0	0.034	0.009	37.611	-0.242	-0.242	0.000	0.000	0.000	0.000
339	D	342	ALA	0	-0.038	-0.014	41.812	-0.199	-0.199	0.000	0.000	0.000	0.000
340	D	343	VAL	0	0.027	0.001	43.155	-0.203	-0.203	0.000	0.000	0.000	0.000
341	D	344	ARG	1	0.892	0.943	39.643	-7.650	-7.650	0.000	0.000	0.000	0.000
342	D	345	THR	0	-0.054	-0.038	44.924	-0.126	-0.126	0.000	0.000	0.000	0.000
343	D	346	ALA	0	-0.001	0.014	47.548	-0.156	-0.156	0.000	0.000	0.000	0.000
344	D	347	VAL	0	0.014	0.012	47.068	-0.168	-0.168	0.000	0.000	0.000	0.000
345	D	348	ILE	0	0.038	0.026	47.945	-0.149	-0.149	0.000	0.000	0.000	0.000
346	D	349	ASN	0	-0.005	-0.014	51.336	-0.166	-0.166	0.000	0.000	0.000	0.000
347	D	350	ALA	0	0.003	0.013	53.032	-0.133	-0.133	0.000	0.000	0.000	0.000
348	D	351	ALA	0	-0.035	-0.010	53.365	-0.116	-0.116	0.000	0.000	0.000	0.000
349	D	352	SER	0	-0.109	-0.076	54.979	-0.107	-0.107	0.000	0.000	0.000	0.000
350	D	353	GLY	0	0.010	0.010	57.060	-0.096	-0.096	0.000	0.000	0.000	0.000
351	D	354	ARG	1	0.845	0.937	54.373	-5.763	-5.763	0.000	0.000	0.000	0.000
352	D	355	GLN	0	-0.036	-0.022	53.263	0.080	0.080	0.000	0.000	0.000	0.000
353	D	356	THR	0	-0.035	-0.045	57.339	0.000	0.000	0.000	0.000	0.000	0.000
354	D	357	VAL	0	0.050	0.001	54.066	0.090	0.090	0.000	0.000	0.000	0.000
355	D	358	ASP	-1	-0.882	-0.947	54.277	5.522	5.522	0.000	0.000	0.000	0.000
356	D	359	GLU	-1	-0.925	-0.940	54.603	5.425	5.425	0.000	0.000	0.000	0.000
357	D	360	ALA	0	0.053	0.029	52.104	0.084	0.084	0.000	0.000	0.000	0.000
358	D	361	LEU	0	-0.011	-0.012	48.930	0.146	0.146	0.000	0.000	0.000	0.000
359	D	362	LYS	1	0.979	1.002	49.764	-5.461	-5.461	0.000	0.000	0.000	0.000
360	D	363	ASP	-1	-0.869	-0.926	50.106	6.004	6.004	0.000	0.000	0.000	0.000
361	D	364	ALA	0	-0.035	-0.018	46.031	0.143	0.143	0.000	0.000	0.000	0.000
362	D	365	GLN	0	-0.055	-0.035	45.716	0.193	0.193	0.000	0.000	0.000	0.000
363	D	366	THR	0	-0.038	-0.025	45.986	0.089	0.089	0.000	0.000	0.000	0.000
364	D	367	ARG	1	0.916	0.957	43.351	-6.768	-6.768	0.000	0.000	0.000	0.000
365	D	368	ILE	0	-0.042	0.001	40.490	0.198	0.198	0.000	0.000	0.000	0.000
366	D	369	THR	0	-0.056	0.006	41.135	0.164	0.164	0.000	0.000	0.000	0.000
367	D	370	ALA	0	0.023	-0.020	40.146	-0.134	-0.134	0.000	0.000	0.000	0.000
368	D	371	ALA	0	0.086	0.071	37.373	-0.024	-0.024	0.000	0.000	0.000	0.000
369	D	372	ARG	1	0.884	0.929	34.247	-8.697	-8.697	0.000	0.000	0.000	0.000
370	D	373	ASP	-1	-0.793	-0.914	37.105	7.984	7.984	0.000	0.000	0.000	0.000
371	D	374	GLY	0	-0.015	0.002	37.494	-0.033	-0.033	0.000	0.000	0.000	0.000
372	D	375	LEU	0	0.010	0.001	38.409	0.007	0.007	0.000	0.000	0.000	0.000
373	D	376	ARG	1	0.810	0.871	41.321	-7.318	-7.318	0.000	0.000	0.000	0.000
374	D	377	ALA	0	0.076	0.045	38.670	-0.101	-0.101	0.000	0.000	0.000	0.000
375	D	378	VAL	0	-0.003	-0.003	40.590	-0.074	-0.074	0.000	0.000	0.000	0.000
376	D	379	MET	0	-0.048	-0.022	42.652	-0.175	-0.175	0.000	0.000	0.000	0.000
377	D	380	GLU	-1	-0.830	-0.921	43.043	6.932	6.932	0.000	0.000	0.000	0.000
378	D	381	ALA	0	-0.002	0.007	42.187	-0.045	-0.045	0.000	0.000	0.000	0.000
379	D	382	ARG	1	0.949	0.970	44.196	-6.444	-6.444	0.000	0.000	0.000	0.000
380	D	383	ASN	0	-0.012	-0.004	47.625	-0.201	-0.201	0.000	0.000	0.000	0.000
381	D	384	VAL	0	0.047	0.035	43.931	-0.099	-0.099	0.000	0.000	0.000	0.000
382	D	385	THR	0	-0.014	-0.019	45.907	-0.040	-0.040	0.000	0.000	0.000	0.000
383	D	386	HIS	0	0.004	0.009	48.276	-0.108	-0.108	0.000	0.000	0.000	0.000
384	D	387	LEU	0	0.008	0.011	48.112	-0.122	-0.122	0.000	0.000	0.000	0.000
385	D	388	LEU	0	0.037	0.011	45.833	-0.042	-0.042	0.000	0.000	0.000	0.000
386	D	389	GLN	0	-0.024	-0.007	49.352	-0.108	-0.108	0.000	0.000	0.000	0.000
387	D	390	GLN	0	-0.016	-0.012	52.491	-0.160	-0.160	0.000	0.000	0.000	0.000
388	D	391	GLU	-1	-0.906	-0.942	48.950	6.350	6.350	0.000	0.000	0.000	0.000
389	D	392	LEU	0	-0.025	-0.014	49.027	-0.043	-0.043	0.000	0.000	0.000	0.000
390	D	393	THR	0	-0.058	-0.029	52.811	-0.100	-0.100	0.000	0.000	0.000	0.000
391	D	394	GLU	-1	-0.856	-0.906	55.322	5.314	5.314	0.000	0.000	0.000	0.000
392	D	395	ALA	0	-0.002	-0.012	53.032	-0.066	-0.066	0.000	0.000	0.000	0.000
393	D	396	GLN	0	-0.031	-0.009	55.138	-0.117	-0.117	0.000	0.000	0.000	0.000
394	D	397	LYS	1	0.868	0.906	57.324	-5.382	-5.382	0.000	0.000	0.000	0.000
395	D	398	GLY	0	0.021	0.015	58.304	-0.082	-0.082	0.000	0.000	0.000	0.000
396	D	399	PHE	0	-0.042	-0.029	53.373	-0.041	-0.041	0.000	0.000	0.000	0.000
397	D	400	GLN	0	0.020	0.004	59.085	-0.081	-0.081	0.000	0.000	0.000	0.000
398	D	401	ASP	-1	-0.909	-0.924	62.401	4.847	4.847	0.000	0.000	0.000	0.000
399	D	402	VAL	0	0.038	0.001	59.854	-0.074	-0.074	0.000	0.000	0.000	0.000
400	D	403	GLU	-1	-0.942	-0.963	62.008	5.161	5.161	0.000	0.000	0.000	0.000
401	D	404	ALA	0	0.015	0.015	63.658	-0.077	-0.077	0.000	0.000	0.000	0.000
402	D	405	GLN	0	-0.083	-0.052	65.459	-0.093	-0.093	0.000	0.000	0.000	0.000
403	D	406	ALA	0	-0.029	-0.022	63.736	-0.048	-0.048	0.000	0.000	0.000	0.000
404	D	407	ALA	0	-0.014	-0.016	65.875	-0.036	-0.036	0.000	0.000	0.000	0.000
405	D	408	THR	0	-0.054	-0.024	68.423	-0.099	-0.099	0.000	0.000	0.000	0.000
406	D	409	ALA	0	0.004	0.005	67.962	-0.068	-0.068	0.000	0.000	0.000	0.000
407	D	410	ASN	0	0.014	-0.012	67.769	-0.020	-0.020	0.000	0.000	0.000	0.000
408	D	411	HIS	0	0.011	0.011	69.742	-0.056	-0.056	0.000	0.000	0.000	0.000
409	D	412	THR	0	-0.005	-0.004	73.236	-0.070	-0.070	0.000	0.000	0.000	0.000
410	D	413	VAL	0	0.002	-0.001	69.081	-0.047	-0.047	0.000	0.000	0.000	0.000
411	D	414	MET	0	0.008	0.014	71.207	-0.003	-0.003	0.000	0.000	0.000	0.000
412	D	415	ALA	0	0.027	0.020	73.545	-0.051	-0.051	0.000	0.000	0.000	0.000
413	D	416	LEU	0	-0.010	-0.002	74.627	-0.058	-0.058	0.000	0.000	0.000	0.000
414	D	417	MET	0	-0.006	0.000	68.907	-0.025	-0.025	0.000	0.000	0.000	0.000
415	D	418	ALA	0	0.016	0.028	75.152	-0.028	-0.028	0.000	0.000	0.000	0.000
416	D	419	SER	0	-0.001	-0.012	77.993	-0.062	-0.062	0.000	0.000	0.000	0.000
417	D	420	LEU	0	-0.043	-0.016	75.040	-0.038	-0.038	0.000	0.000	0.000	0.000
418	D	421	ASP	-1	-0.839	-0.917	75.405	4.322	4.322	0.000	0.000	0.000	0.000
419	D	422	ALA	0	-0.048	-0.029	78.788	-0.040	-0.040	0.000	0.000	0.000	0.000
420	D	423	GLU	-1	-0.959	-0.981	82.167	3.771	3.771	0.000	0.000	0.000	0.000
421	D	424	LYS	1	0.852	0.908	75.160	-4.357	-4.357	0.000	0.000	0.000	0.000
422	D	425	ALA	0	-0.006	0.007	82.067	-0.028	-0.028	0.000	0.000	0.000	0.000
423	D	426	GLN	0	0.004	-0.006	83.634	-0.051	-0.051	0.000	0.000	0.000	0.000
424	D	427	GLY	0	0.031	0.016	85.958	-0.049	-0.049	0.000	0.000	0.000	0.000
425	D	428	GLN	0	-0.052	-0.031	82.768	0.010	0.010	0.000	0.000	0.000	0.000
426	D	429	LYS	1	0.911	0.963	85.815	-3.746	-3.746	0.000	0.000	0.000	0.000
427	D	430	LYS	1	0.856	0.919	88.475	-3.481	-3.481	0.000	0.000	0.000	0.000
428	D	431	VAL	0	-0.013	-0.010	87.702	-0.044	-0.044	0.000	0.000	0.000	0.000
429	D	432	GLU	-1	-0.823	-0.906	87.119	3.755	3.755	0.000	0.000	0.000	0.000
430	D	433	GLU	-1	-0.925	-0.949	90.493	3.417	3.417	0.000	0.000	0.000	0.000
431	D	434	LEU	0	-0.013	-0.016	93.185	-0.044	-0.044	0.000	0.000	0.000	0.000
432	D	435	GLU	-1	-0.911	-0.952	89.418	3.657	3.657	0.000	0.000	0.000	0.000
433	D	436	GLY	0	0.023	0.022	93.656	-0.016	-0.016	0.000	0.000	0.000	0.000
434	D	437	GLU	-1	-0.949	-0.974	95.670	3.277	3.277	0.000	0.000	0.000	0.000
435	D	438	ILE	0	0.012	0.004	95.041	-0.043	-0.043	0.000	0.000	0.000	0.000
436	D	439	THR	0	-0.034	-0.012	95.036	-0.025	-0.025	0.000	0.000	0.000	0.000
437	D	440	THR	0	-0.064	-0.037	97.639	-0.037	-0.037	0.000	0.000	0.000	0.000
438	D	441	LEU	0	-0.045	-0.027	100.741	-0.042	-0.042	0.000	0.000	0.000	0.000
439	D	442	ASN	0	0.007	-0.011	97.568	-0.054	-0.054	0.000	0.000	0.000	0.000
440	D	443	HIS	0	-0.009	0.004	98.122	-0.037	-0.037	0.000	0.000	0.000	0.000
441	D	444	LYS	1	0.972	0.982	102.946	-3.109	-3.109	0.000	0.000	0.000	0.000
442	D	445	LEU	0	-0.012	-0.001	104.247	-0.037	-0.037	0.000	0.000	0.000	0.000
443	D	446	GLN	0	0.006	-0.001	100.737	-0.027	-0.027	0.000	0.000	0.000	0.000
444	D	447	ASP	-1	-0.929	-0.939	105.691	3.060	3.060	0.000	0.000	0.000	0.000
445	D	448	ALA	0	0.009	-0.012	108.599	-0.027	-0.027	0.000	0.000	0.000	0.000
446	D	449	SER	0	-0.053	-0.027	107.888	-0.026	-0.026	0.000	0.000	0.000	0.000
447	D	450	ALA	0	-0.001	-0.012	107.960	-0.026	-0.026	0.000	0.000	0.000	0.000
448	D	451	GLU	-1	-1.037	-1.035	109.996	2.846	2.846	0.000	0.000	0.000	0.000
449	D	452	VAL	0	-0.022	-0.002	112.840	-0.034	-0.034	0.000	0.000	0.000	0.000
450	D	453	GLU	-1	-0.977	-0.982	109.341	3.006	3.006	0.000	0.000	0.000	0.000
451	D	454	ARG	1	0.970	0.983	108.906	-3.011	-3.011	0.000	0.000	0.000	0.000
452	D	455	LEU	0	0.042	0.027	115.021	-0.032	-0.032	0.000	0.000	0.000	0.000
453	D	456	ARG	1	0.888	0.980	117.886	-2.706	-2.706	0.000	0.000	0.000	0.000
454	D	457	ARG	1	0.934	0.959	112.450	-2.887	-2.887	0.000	0.000	0.000	0.000

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