FMO DATABASE

FMODB ID: V5541

Calculation Name: 5N9J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5N9J

Chain ID: A

ChEMBL ID:

UniProt ID: P87310

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	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	566
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8533595.748212
FMO2-HF: Nuclear repulsion	8308748.289279
FMO2-HF: Total energy	-224847.458932
FMO2-MP2: Total energy	-225512.785685

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.
-52.475	-49.582	0.577	-1.528	-1.941	-0.003

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 : -0.904 / q_NPA : -0.952

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	PRO	0	0.005	0.016	2.781	1.437	4.200	0.578	-1.522	-1.819	-0.003
4	A	5	ALA	0	0.019	0.006	4.460	-4.231	-4.101	-0.001	-0.006	-0.122	0.000
5	A	6	ILE	0	-0.002	-0.007	6.292	-2.311	-2.311	0.000	0.000	0.000	0.000
6	A	7	PRO	0	-0.030	-0.012	9.863	0.106	0.106	0.000	0.000	0.000	0.000
7	A	8	HIS	0	-0.069	-0.037	12.422	-1.344	-1.344	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.005	-0.007	14.130	-0.519	-0.519	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.014	-0.037	17.837	0.259	0.259	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.882	-0.911	20.029	12.263	12.263	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.021	-0.018	23.124	0.226	0.226	0.000	0.000	0.000	0.000
12	A	13	PHE	0	-0.067	-0.039	20.410	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	14	TYR	0	0.048	0.020	25.083	-0.150	-0.150	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.012	0.013	24.724	0.084	0.084	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.017	0.008	26.108	-0.391	-0.391	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.025	0.001	26.585	-0.348	-0.348	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.805	-0.900	28.270	10.151	10.151	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.028	0.006	29.496	-0.393	-0.393	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.037	-0.027	31.980	-0.333	-0.333	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.908	-0.949	33.590	8.541	8.541	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.023	-0.031	34.780	-0.329	-0.329	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.000	-0.007	36.607	-0.301	-0.301	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.034	-0.010	38.071	-0.260	-0.260	0.000	0.000	0.000	0.000
24	A	25	HIS	0	0.029	-0.005	38.272	-0.330	-0.330	0.000	0.000	0.000	0.000
25	A	26	HIS	0	-0.020	-0.003	40.598	-0.271	-0.271	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.004	0.002	42.487	-0.194	-0.194	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.003	-0.009	43.356	-0.199	-0.199	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.031	0.019	45.595	-0.263	-0.263	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.820	-0.871	46.784	6.461	6.461	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.032	-0.010	48.589	-0.158	-0.158	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.020	0.010	49.934	-0.145	-0.145	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.012	0.013	51.555	-0.130	-0.130	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.007	-0.026	52.307	-0.141	-0.141	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.046	-0.021	54.459	-0.133	-0.133	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.926	-0.948	56.039	5.454	5.454	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.028	-0.017	57.573	-0.116	-0.116	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.019	-0.019	56.750	-0.117	-0.117	0.000	0.000	0.000	0.000
38	A	39	PRO	0	-0.003	-0.013	60.194	-0.113	-0.113	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.032	0.024	63.323	-0.104	-0.104	0.000	0.000	0.000	0.000
40	A	41	MET	0	-0.020	0.012	60.477	-0.038	-0.038	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.044	0.006	65.145	-0.039	-0.039	0.000	0.000	0.000	0.000
42	A	43	ASN	0	0.016	0.010	65.207	0.089	0.089	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.038	0.010	64.348	0.071	0.071	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.763	-0.876	62.300	5.070	5.070	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.862	0.943	60.915	-4.734	-4.734	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.921	0.958	59.385	-4.758	-4.758	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.815	0.901	58.492	-4.945	-4.945	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.876	0.922	54.340	-5.583	-5.583	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.034	0.026	54.663	0.107	0.107	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.006	0.002	53.648	0.130	0.130	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.815	-0.914	52.966	5.873	5.873	0.000	0.000	0.000	0.000
52	A	53	TRP	0	0.003	0.007	47.536	0.083	0.083	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.022	0.017	49.077	0.168	0.168	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.033	-0.018	48.200	0.168	0.168	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.803	0.880	46.482	-6.376	-6.376	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.052	0.016	44.852	0.199	0.199	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.951	0.977	43.462	-6.511	-6.511	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.012	-0.010	42.790	0.187	0.187	0.000	0.000	0.000	0.000
59	A	60	PHE	0	0.009	0.011	40.563	0.171	0.171	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.013	-0.015	38.989	0.201	0.201	0.000	0.000	0.000	0.000
61	A	62	MET	0	-0.018	-0.017	37.963	0.175	0.175	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.935	0.976	36.534	-7.369	-7.369	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.066	0.037	33.961	0.272	0.272	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.024	0.000	33.148	0.262	0.262	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.026	-0.021	32.853	0.205	0.205	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.019	0.013	28.469	0.271	0.271	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.020	-0.001	28.797	0.379	0.379	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.918	0.960	28.406	-8.269	-8.269	0.000	0.000	0.000	0.000
69	A	70	TRP	0	0.050	0.024	24.023	0.376	0.376	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.032	0.024	23.622	0.448	0.448	0.000	0.000	0.000	0.000
71	A	72	HIS	0	-0.028	-0.010	22.410	0.670	0.670	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.026	0.020	21.157	0.552	0.552	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.046	-0.027	20.403	0.693	0.693	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.069	0.029	16.080	0.470	0.470	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.042	-0.007	15.828	1.358	1.358	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.051	0.029	17.249	0.373	0.373	0.000	0.000	0.000	0.000
77	A	78	HIS	1	0.848	0.935	16.241	-16.192	-16.192	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.940	0.959	11.608	-19.160	-19.160	0.000	0.000	0.000	0.000
79	A	80	CYS	0	-0.048	-0.026	14.670	0.430	0.430	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.024	0.008	17.172	-0.061	-0.061	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.739	-0.861	13.498	17.981	17.981	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.015	0.007	12.249	0.283	0.283	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.009	-0.007	14.638	-0.378	-0.378	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.021	0.022	16.980	-0.608	-0.608	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.022	0.013	12.953	-0.370	-0.370	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.006	-0.012	15.770	-0.449	-0.449	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.015	-0.015	18.155	-1.145	-1.145	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.065	0.040	18.973	-0.543	-0.543	0.000	0.000	0.000	0.000
89	A	90	GLN	0	0.003	0.005	15.915	-0.502	-0.502	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.887	0.938	19.894	-12.813	-12.813	0.000	0.000	0.000	0.000
91	A	92	PHE	0	0.015	0.001	22.950	-0.522	-0.522	0.000	0.000	0.000	0.000
92	A	93	CYS	0	-0.047	-0.019	20.994	-0.295	-0.295	0.000	0.000	0.000	0.000
93	A	94	PHE	0	-0.003	-0.003	21.878	-0.435	-0.435	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.016	-0.012	25.660	-0.360	-0.360	0.000	0.000	0.000	0.000
95	A	96	ASN	0	0.025	0.011	25.955	-0.713	-0.713	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.008	0.018	26.390	-0.315	-0.315	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.001	-0.006	28.670	-0.347	-0.347	0.000	0.000	0.000	0.000
98	A	99	HIS	0	0.014	0.006	31.506	-0.366	-0.366	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.020	0.014	29.970	-0.308	-0.308	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.007	-0.013	31.365	-0.261	-0.261	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.042	-0.025	34.496	-0.242	-0.242	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.862	-0.907	35.931	8.116	8.116	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.040	0.015	34.611	-0.271	-0.271	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.885	0.942	38.188	-7.524	-7.524	0.000	0.000	0.000	0.000
105	A	106	TYR	0	-0.017	-0.011	40.561	-0.331	-0.331	0.000	0.000	0.000	0.000
106	A	107	GLN	0	-0.007	-0.027	38.057	-0.329	-0.329	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.010	0.003	42.123	-0.199	-0.199	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.060	-0.043	43.848	-0.164	-0.164	0.000	0.000	0.000	0.000
109	A	110	PHE	0	-0.021	0.001	45.874	-0.196	-0.196	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.000	0.011	45.229	-0.130	-0.130	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.872	0.964	47.257	-6.458	-6.458	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.037	0.004	49.337	-0.082	-0.082	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.893	0.940	51.310	-6.023	-6.023	0.000	0.000	0.000	0.000
114	A	115	ASN	0	0.003	0.011	56.043	0.044	0.044	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.039	0.006	59.723	0.047	0.047	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.816	-0.877	62.234	4.882	4.882	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.023	-0.014	64.639	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.004	0.024	67.919	-0.074	-0.074	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.028	-0.051	66.576	-0.047	-0.047	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.000	0.004	67.190	-0.034	-0.034	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.005	0.001	69.051	-0.046	-0.046	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.840	-0.936	71.771	4.355	4.355	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.045	-0.030	68.067	-0.043	-0.043	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.020	0.010	72.122	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.028	-0.011	74.291	-0.070	-0.070	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.076	-0.036	74.652	-0.058	-0.058	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.044	0.019	74.182	0.003	0.003	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.039	-0.018	69.360	0.019	0.019	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.065	0.031	72.589	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.005	0.004	68.892	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.923	0.946	65.428	-4.786	-4.786	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.009	0.017	72.393	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.037	0.017	76.137	-0.046	-0.046	0.000	0.000	0.000	0.000
134	A	135	ASN	0	-0.054	-0.014	70.769	-0.066	-0.066	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.036	0.027	73.180	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	137	PRO	0	0.027	0.010	75.061	-0.050	-0.050	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.013	-0.009	74.435	-0.048	-0.048	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.020	-0.004	75.855	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.877	0.923	77.705	-4.114	-4.114	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.046	0.000	80.637	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	142	TYR	0	-0.012	-0.010	79.668	-0.048	-0.048	0.000	0.000	0.000	0.000
142	A	143	MET	0	-0.060	-0.007	80.215	0.025	0.025	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.002	0.006	81.781	-0.050	-0.050	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.031	-0.016	84.002	0.030	0.030	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.901	-0.955	84.604	3.821	3.821	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.004	-0.012	86.796	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	148	PRO	0	-0.015	-0.013	89.142	-0.050	-0.050	0.000	0.000	0.000	0.000
148	A	149	LEU	0	0.038	0.035	92.037	0.006	0.006	0.000	0.000	0.000	0.000
149	A	150	SER	0	0.012	-0.009	93.794	-0.041	-0.041	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.035	0.012	96.131	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.970	0.976	99.377	-3.244	-3.244	0.000	0.000	0.000	0.000
152	A	153	GLN	0	0.071	0.047	92.523	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	154	ILE	0	0.020	0.021	96.975	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.025	0.025	99.203	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	156	GLN	0	0.033	0.016	97.401	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.057	-0.044	96.236	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.018	0.024	99.416	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	159	HIS	0	-0.009	-0.016	102.799	-0.033	-0.033	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.003	0.002	99.832	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.019	0.018	100.226	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.013	-0.016	102.093	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	163	MET	0	-0.017	-0.003	103.923	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.029	0.019	99.242	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	165	ILE	0	0.005	0.001	103.082	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.960	0.987	105.586	-2.933	-2.933	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.009	0.001	103.131	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.810	0.899	102.100	-3.176	-3.176	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.026	0.003	104.922	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.099	-0.060	108.443	-0.043	-0.043	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.051	-0.026	105.183	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	172	TYR	0	-0.052	-0.043	104.639	0.024	0.024	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.940	-0.959	106.074	3.029	3.029	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.009	-0.015	108.638	-0.034	-0.034	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.007	-0.008	110.448	0.021	0.021	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.009	0.023	112.870	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	177	THR	0	0.053	0.049	116.007	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	178	PRO	0	-0.008	-0.001	118.316	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.026	-0.029	113.051	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.042	-0.017	116.254	0.013	0.013	0.000	0.000	0.000	0.000
180	A	181	HIS	0	-0.017	0.006	117.907	0.007	0.007	0.000	0.000	0.000	0.000
181	A	182	PHE	0	0.001	-0.002	112.573	0.018	0.018	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.071	-0.040	114.889	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.041	-0.025	109.200	0.019	0.019	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.052	0.045	111.859	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	186	ASN	0	0.010	-0.008	107.749	0.028	0.028	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.002	-0.013	105.614	0.004	0.004	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.804	0.906	105.534	-3.018	-3.018	0.000	0.000	0.000	0.000
188	A	189	CYS	0	-0.005	0.008	108.035	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.060	-0.039	109.979	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	PHE	0	0.045	0.026	110.459	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.018	-0.011	115.644	0.004	0.004	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.037	0.026	119.037	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	194	PRO	0	0.022	0.014	121.307	0.007	0.007	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.046	-0.050	121.977	0.020	0.020	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.740	-0.854	124.122	2.546	2.546	0.000	0.000	0.000	0.000
196	A	197	PHE	0	-0.041	-0.025	122.235	0.028	0.028	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.072	-0.047	123.069	0.027	0.027	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.069	-0.019	119.851	0.012	0.012	0.000	0.000	0.000	0.000
199	A	200	SER	0	0.040	0.027	121.447	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.002	0.015	116.431	0.026	0.026	0.000	0.000	0.000	0.000
201	A	202	THR	0	0.008	-0.016	115.887	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.002	0.008	111.500	0.016	0.016	0.000	0.000	0.000	0.000
203	A	204	ASN	0	-0.009	-0.014	110.083	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.052	-0.031	106.580	0.014	0.014	0.000	0.000	0.000	0.000
205	A	206	GLN	0	-0.013	0.001	103.099	0.004	0.004	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.727	-0.855	98.765	3.299	3.299	0.000	0.000	0.000	0.000
207	A	208	PRO	0	0.023	0.030	95.718	0.011	0.011	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.844	0.935	94.159	-3.350	-3.350	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.032	0.016	89.617	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.019	-0.018	88.596	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.005	-0.001	91.276	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	213	ILE	0	0.015	-0.013	94.708	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	214	SER	0	0.023	0.011	95.242	-0.027	-0.027	0.000	0.000	0.000	0.000
214	A	215	PHE	0	-0.011	-0.005	89.885	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	216	GLN	0	0.016	-0.002	95.922	0.002	0.002	0.000	0.000	0.000	0.000
216	A	217	TRP	0	-0.029	-0.003	99.003	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	218	ILE	0	0.009	0.000	94.942	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	219	VAL	0	-0.041	-0.012	96.192	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	VAL	0	0.033	0.020	99.069	-0.022	-0.022	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.771	-0.887	101.648	3.140	3.140	0.000	0.000	0.000	0.000
221	A	222	PHE	0	0.044	0.043	100.853	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	223	GLN	0	-0.098	-0.061	99.506	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	224	PHE	0	0.007	0.011	94.143	0.013	0.013	0.000	0.000	0.000	0.000
224	A	225	HIS	0	0.004	-0.022	99.796	-0.026	-0.026	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.013	0.008	99.095	0.018	0.018	0.000	0.000	0.000	0.000
226	A	227	PRO	0	-0.025	-0.004	103.057	-0.018	-0.018	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.796	-0.890	106.079	3.084	3.084	0.000	0.000	0.000	0.000
228	A	229	PHE	0	-0.017	-0.022	108.616	-0.026	-0.026	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.038	-0.023	111.930	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	231	SER	0	0.052	0.010	114.935	-0.020	-0.020	0.000	0.000	0.000	0.000
231	A	232	THR	0	0.042	0.030	117.029	0.019	0.019	0.000	0.000	0.000	0.000
232	A	233	PRO	0	0.008	0.006	115.731	0.006	0.006	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.013	-0.010	113.642	0.030	0.030	0.000	0.000	0.000	0.000
234	A	235	LYS	1	0.944	0.976	110.348	-2.859	-2.859	0.000	0.000	0.000	0.000
235	A	236	TYR	0	0.040	-0.004	109.763	0.017	0.017	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.888	0.935	107.874	-2.964	-2.964	0.000	0.000	0.000	0.000
237	A	238	VAL	0	0.027	0.017	105.115	0.015	0.015	0.000	0.000	0.000	0.000
238	A	239	PHE	0	-0.010	-0.001	106.026	0.029	0.029	0.000	0.000	0.000	0.000
239	A	240	ILE	0	0.041	0.015	106.516	0.020	0.020	0.000	0.000	0.000	0.000
240	A	241	GLU	-1	-0.765	-0.845	105.733	3.020	3.020	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.032	-0.003	101.337	0.024	0.024	0.000	0.000	0.000	0.000
242	A	243	HIS	0	-0.009	-0.011	102.248	0.038	0.038	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.028	-0.003	103.997	0.010	0.010	0.000	0.000	0.000	0.000
244	A	245	ASN	0	-0.023	-0.051	100.570	0.022	0.022	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.932	-0.954	97.950	3.321	3.321	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.902	-0.950	100.491	3.105	3.105	0.000	0.000	0.000	0.000
247	A	248	ILE	0	-0.063	-0.020	101.449	0.008	0.008	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.012	-0.003	96.955	0.018	0.018	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.040	0.009	97.869	0.028	0.028	0.000	0.000	0.000	0.000
250	A	251	ALA	0	-0.008	-0.005	98.917	0.009	0.009	0.000	0.000	0.000	0.000
251	A	252	PHE	0	-0.029	-0.018	94.618	0.017	0.017	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.043	-0.020	93.906	0.025	0.025	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.049	-0.026	96.165	0.014	0.014	0.000	0.000	0.000	0.000
254	A	255	GLN	0	-0.091	-0.045	96.475	-0.032	-0.032	0.000	0.000	0.000	0.000
255	A	256	LYS	1	1.028	1.014	100.443	-3.154	-3.154	0.000	0.000	0.000	0.000
256	A	257	PRO	0	-0.003	0.010	104.314	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	ILE	0	0.006	0.004	104.154	-0.020	-0.020	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.022	-0.009	106.829	-0.021	-0.021	0.000	0.000	0.000	0.000
259	A	260	PRO	0	0.038	-0.003	109.759	-0.028	-0.028	0.000	0.000	0.000	0.000
260	A	261	LEU	0	0.005	0.036	105.717	-0.023	-0.023	0.000	0.000	0.000	0.000
261	A	262	ILE	0	-0.001	-0.004	108.782	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	263	TYR	0	0.011	-0.002	110.396	-0.026	-0.026	0.000	0.000	0.000	0.000
263	A	264	ASN	0	0.025	-0.005	112.146	-0.037	-0.037	0.000	0.000	0.000	0.000
264	A	265	ILE	0	0.021	0.006	109.552	-0.026	-0.026	0.000	0.000	0.000	0.000
265	A	266	LEU	0	-0.011	-0.002	112.595	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	267	HIS	0	0.023	0.020	114.458	-0.017	-0.017	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.880	0.946	115.975	-2.810	-2.810	0.000	0.000	0.000	0.000
268	A	269	PHE	0	-0.020	0.004	114.546	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	270	CYS	0	-0.007	-0.008	116.665	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.024	0.001	119.749	-0.029	-0.029	0.000	0.000	0.000	0.000
271	A	272	TYR	0	0.045	0.009	116.899	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	273	GLN	0	-0.005	0.024	119.370	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	274	ARG	1	0.847	0.925	121.163	-2.529	-2.529	0.000	0.000	0.000	0.000
274	A	275	LEU	0	-0.007	0.008	123.515	-0.024	-0.024	0.000	0.000	0.000	0.000
275	A	276	ASN	0	-0.003	0.001	120.348	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	277	LEU	0	0.027	0.026	123.935	-0.016	-0.016	0.000	0.000	0.000	0.000
277	A	278	LEU	0	0.044	0.009	126.182	-0.020	-0.020	0.000	0.000	0.000	0.000
278	A	279	SER	0	0.021	0.010	126.083	-0.018	-0.018	0.000	0.000	0.000	0.000
279	A	280	GLN	0	-0.036	-0.022	123.980	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	281	GLN	0	-0.015	-0.010	128.006	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	282	THR	0	-0.029	-0.021	130.711	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	283	PHE	0	-0.042	-0.029	126.668	-0.018	-0.018	0.000	0.000	0.000	0.000
283	A	284	GLN	0	0.003	0.008	130.424	0.008	0.008	0.000	0.000	0.000	0.000
284	A	285	LEU	0	0.005	0.001	133.081	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	286	SER	0	-0.085	-0.040	134.211	-0.015	-0.015	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.851	0.910	130.280	-2.471	-2.471	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.836	-0.914	134.642	2.394	2.394	0.000	0.000	0.000	0.000
288	A	289	SER	0	-0.022	-0.017	138.249	-0.025	-0.025	0.000	0.000	0.000	0.000
289	A	290	TRP	0	0.006	-0.013	139.674	0.005	0.005	0.000	0.000	0.000	0.000
290	A	291	LEU	0	-0.013	0.009	138.536	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	292	GLY	0	-0.033	-0.010	139.875	0.010	0.010	0.000	0.000	0.000	0.000
292	A	293	HIS	0	-0.054	-0.033	141.589	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	294	LEU	0	0.029	0.011	135.874	0.000	0.000	0.000	0.000	0.000	0.000
294	A	295	ARG	1	0.964	1.003	132.498	-2.419	-2.419	0.000	0.000	0.000	0.000
295	A	296	GLY	0	0.037	0.020	132.012	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	297	VAL	0	-0.054	-0.038	127.632	0.005	0.005	0.000	0.000	0.000	0.000
297	A	298	TYR	0	0.027	-0.012	120.562	0.000	0.000	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.791	-0.878	123.000	2.620	2.620	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.810	-0.892	117.536	2.733	2.733	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.814	0.879	116.428	-2.712	-2.712	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.000	0.020	116.809	0.020	0.020	0.000	0.000	0.000	0.000
302	A	303	PRO	0	-0.029	-0.007	117.700	-0.024	-0.024	0.000	0.000	0.000	0.000
303	A	304	ARG	1	0.819	0.896	120.596	-2.599	-2.599	0.000	0.000	0.000	0.000
304	A	305	LEU	0	-0.003	-0.003	124.430	0.004	0.004	0.000	0.000	0.000	0.000
305	A	306	ARG	1	0.828	0.914	126.422	-2.550	-2.550	0.000	0.000	0.000	0.000
306	A	307	LEU	0	0.016	0.005	131.032	0.003	0.003	0.000	0.000	0.000	0.000
307	A	308	TYR	0	0.000	-0.002	132.204	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	309	TYR	0	0.047	0.026	137.018	0.002	0.002	0.000	0.000	0.000	0.000
309	A	310	TRP	0	0.004	-0.020	140.082	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	311	PRO	0	-0.032	-0.001	139.699	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	312	GLN	0	-0.004	-0.003	141.823	0.005	0.005	0.000	0.000	0.000	0.000
312	A	313	LEU	0	0.022	0.019	142.902	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	314	ASN	0	-0.009	-0.010	146.400	-0.026	-0.026	0.000	0.000	0.000	0.000
314	A	315	VAL	0	0.028	0.021	149.724	0.001	0.001	0.000	0.000	0.000	0.000
315	A	325	GLY	0	0.040	0.019	140.038	0.001	0.001	0.000	0.000	0.000	0.000
316	A	326	HIS	1	0.746	0.868	140.149	-2.301	-2.301	0.000	0.000	0.000	0.000
317	A	327	TYR	0	-0.050	-0.019	132.838	0.011	0.011	0.000	0.000	0.000	0.000
318	A	328	ILE	0	0.030	0.023	133.558	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	329	HIS	0	0.028	0.022	126.993	0.019	0.019	0.000	0.000	0.000	0.000
320	A	330	ILE	0	-0.009	-0.002	127.684	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	331	PHE	0	0.005	-0.007	124.832	0.024	0.024	0.000	0.000	0.000	0.000
322	A	332	VAL	0	0.024	0.013	120.981	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	333	ASN	0	-0.018	-0.010	122.519	0.034	0.034	0.000	0.000	0.000	0.000
324	A	334	THR	0	-0.016	-0.015	118.915	-0.009	-0.009	0.000	0.000	0.000	0.000
325	A	335	GLN	0	-0.044	-0.016	121.941	-0.026	-0.026	0.000	0.000	0.000	0.000
326	A	336	PRO	0	-0.010	-0.012	122.973	0.019	0.019	0.000	0.000	0.000	0.000
327	A	337	ILE	0	0.041	0.035	120.123	-0.018	-0.018	0.000	0.000	0.000	0.000
328	A	338	SER	0	0.015	0.004	123.328	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	339	ALA	0	0.002	0.002	124.865	0.013	0.013	0.000	0.000	0.000	0.000
330	A	340	PHE	0	0.041	0.009	125.090	0.014	0.014	0.000	0.000	0.000	0.000
331	A	341	GLU	-1	-0.904	-0.946	122.713	2.675	2.675	0.000	0.000	0.000	0.000
332	A	342	ARG	1	0.933	0.918	116.721	-2.749	-2.749	0.000	0.000	0.000	0.000
333	A	343	THR	0	-0.070	-0.036	120.936	0.014	0.014	0.000	0.000	0.000	0.000
334	A	344	LEU	0	-0.034	0.004	122.725	0.003	0.003	0.000	0.000	0.000	0.000
335	A	345	SER	0	-0.024	-0.006	119.433	0.025	0.025	0.000	0.000	0.000	0.000
336	A	346	SER	0	0.011	-0.014	117.176	0.016	0.016	0.000	0.000	0.000	0.000
337	A	347	LYS	1	0.867	0.926	110.547	-2.950	-2.950	0.000	0.000	0.000	0.000
338	A	348	ARG	1	0.956	0.974	112.829	-2.840	-2.840	0.000	0.000	0.000	0.000
339	A	349	SER	0	0.042	0.011	115.585	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	350	SER	0	0.003	0.022	114.188	-0.026	-0.026	0.000	0.000	0.000	0.000
341	A	351	CYS	0	0.053	0.019	116.932	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	352	GLU	-1	-0.884	-0.909	113.076	2.819	2.819	0.000	0.000	0.000	0.000
343	A	353	TYR	0	-0.030	-0.030	113.484	0.034	0.034	0.000	0.000	0.000	0.000
344	A	354	ASP	-1	-0.813	-0.897	114.601	2.766	2.766	0.000	0.000	0.000	0.000
345	A	355	HIS	0	-0.028	-0.025	116.391	-0.018	-0.018	0.000	0.000	0.000	0.000
346	A	356	PHE	0	0.001	-0.005	116.723	-0.014	-0.014	0.000	0.000	0.000	0.000
347	A	357	LEU	0	0.016	0.011	122.276	0.002	0.002	0.000	0.000	0.000	0.000
348	A	358	LEU	0	-0.024	-0.003	125.156	0.007	0.007	0.000	0.000	0.000	0.000
349	A	359	LEU	0	-0.006	-0.004	126.377	-0.017	-0.017	0.000	0.000	0.000	0.000
350	A	360	VAL	0	0.011	-0.006	129.545	0.012	0.012	0.000	0.000	0.000	0.000
351	A	361	GLU	-1	-0.838	-0.910	130.943	2.468	2.468	0.000	0.000	0.000	0.000
352	A	362	TRP	0	-0.062	-0.043	134.576	0.003	0.003	0.000	0.000	0.000	0.000
353	A	363	HIS	0	0.008	0.007	133.168	0.005	0.005	0.000	0.000	0.000	0.000
354	A	364	HIS	0	-0.008	-0.028	137.972	-0.020	-0.020	0.000	0.000	0.000	0.000
355	A	365	ASP	-1	-0.886	-0.949	140.912	2.284	2.284	0.000	0.000	0.000	0.000
356	A	366	GLY	0	0.013	0.011	141.679	-0.013	-0.013	0.000	0.000	0.000	0.000
357	A	367	ILE	0	-0.037	-0.010	140.137	0.003	0.003	0.000	0.000	0.000	0.000
358	A	368	VAL	0	0.000	-0.010	134.822	0.006	0.006	0.000	0.000	0.000	0.000
359	A	369	GLU	-1	-0.772	-0.851	138.313	2.296	2.296	0.000	0.000	0.000	0.000
360	A	370	HIS	0	-0.015	-0.029	133.492	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	371	VAL	0	-0.070	-0.026	135.398	-0.020	-0.020	0.000	0.000	0.000	0.000
362	A	372	PRO	0	-0.008	-0.003	135.013	0.020	0.020	0.000	0.000	0.000	0.000
363	A	373	LEU	0	-0.024	-0.023	130.543	-0.009	-0.009	0.000	0.000	0.000	0.000
364	A	374	ASP	-1	-0.844	-0.917	132.586	2.401	2.401	0.000	0.000	0.000	0.000
365	A	375	ASP	-1	-0.855	-0.942	129.723	2.490	2.490	0.000	0.000	0.000	0.000
366	A	376	HIS	0	-0.034	-0.016	130.785	0.009	0.009	0.000	0.000	0.000	0.000
367	A	377	MET	0	-0.089	-0.024	133.432	-0.022	-0.022	0.000	0.000	0.000	0.000
368	A	378	ASP	-1	-0.781	-0.876	133.134	2.430	2.430	0.000	0.000	0.000	0.000
369	A	379	ALA	0	0.034	0.000	132.664	-0.013	-0.013	0.000	0.000	0.000	0.000
370	A	380	GLN	0	0.015	0.009	134.656	-0.020	-0.020	0.000	0.000	0.000	0.000
371	A	381	HIS	0	0.018	0.006	138.047	-0.025	-0.025	0.000	0.000	0.000	0.000
372	A	382	LEU	0	0.062	0.029	134.204	-0.016	-0.016	0.000	0.000	0.000	0.000
373	A	383	LEU	0	-0.019	-0.005	136.798	-0.012	-0.012	0.000	0.000	0.000	0.000
374	A	384	LEU	0	-0.006	0.015	139.698	-0.019	-0.019	0.000	0.000	0.000	0.000
375	A	385	LEU	0	0.003	0.012	139.765	-0.018	-0.018	0.000	0.000	0.000	0.000
376	A	386	ILE	0	0.015	0.004	137.730	-0.013	-0.013	0.000	0.000	0.000	0.000
377	A	387	THR	0	-0.057	-0.048	142.007	-0.019	-0.019	0.000	0.000	0.000	0.000
378	A	388	GLN	0	0.022	0.012	144.437	-0.016	-0.016	0.000	0.000	0.000	0.000
379	A	389	LYS	1	0.851	0.912	141.660	-2.311	-2.311	0.000	0.000	0.000	0.000
380	A	390	HIS	0	-0.012	-0.005	144.604	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	391	ALA	0	-0.014	-0.009	146.598	-0.014	-0.014	0.000	0.000	0.000	0.000
382	A	392	GLN	0	-0.027	-0.025	149.805	-0.025	-0.025	0.000	0.000	0.000	0.000
383	A	393	LEU	0	-0.002	0.020	146.734	-0.016	-0.016	0.000	0.000	0.000	0.000
384	A	394	ILE	0	0.020	0.001	150.350	-0.013	-0.013	0.000	0.000	0.000	0.000
385	A	395	LEU	0	-0.017	0.004	151.996	-0.016	-0.016	0.000	0.000	0.000	0.000
386	A	396	GLU	-1	-0.773	-0.874	154.189	2.052	2.052	0.000	0.000	0.000	0.000
387	A	397	GLN	0	-0.075	-0.039	153.458	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	398	ILE	0	0.004	-0.016	155.501	-0.014	-0.014	0.000	0.000	0.000	0.000
389	A	399	ARG	1	0.823	0.898	157.938	-2.047	-2.047	0.000	0.000	0.000	0.000
390	A	400	LYS	1	0.858	0.917	156.442	-2.094	-2.094	0.000	0.000	0.000	0.000
391	A	401	GLU	-1	-0.894	-0.918	156.876	2.071	2.071	0.000	0.000	0.000	0.000
392	A	402	LEU	0	-0.046	-0.033	161.395	-0.010	-0.010	0.000	0.000	0.000	0.000
393	A	403	HIS	0	-0.065	-0.042	164.367	0.010	0.010	0.000	0.000	0.000	0.000
394	A	404	PRO	0	0.019	0.004	167.638	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	405	ASN	0	-0.064	-0.041	168.607	0.006	0.006	0.000	0.000	0.000	0.000
396	A	406	ILE	0	-0.045	-0.003	166.896	-0.008	-0.008	0.000	0.000	0.000	0.000
397	A	407	PHE	0	0.005	0.006	167.339	0.013	0.013	0.000	0.000	0.000	0.000
398	A	408	SER	0	0.052	0.019	163.807	0.007	0.007	0.000	0.000	0.000	0.000
399	A	409	GLU	-1	-0.798	-0.873	162.838	1.987	1.987	0.000	0.000	0.000	0.000
400	A	410	HIS	0	-0.048	-0.029	154.316	0.011	0.011	0.000	0.000	0.000	0.000
401	A	411	VAL	0	0.011	0.001	158.070	0.004	0.004	0.000	0.000	0.000	0.000
402	A	412	GLY	0	0.016	0.014	156.264	0.002	0.002	0.000	0.000	0.000	0.000
403	A	413	GLY	0	0.007	-0.001	153.321	0.002	0.002	0.000	0.000	0.000	0.000
404	A	414	GLY	0	-0.037	-0.018	154.197	0.010	0.010	0.000	0.000	0.000	0.000
405	A	415	LEU	0	0.013	0.012	156.695	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	416	LYS	1	0.787	0.891	160.019	-1.982	-1.982	0.000	0.000	0.000	0.000
407	A	417	ILE	0	0.014	-0.008	163.109	0.000	0.000	0.000	0.000	0.000	0.000
408	A	418	HIS	0	-0.024	-0.020	166.353	-0.015	-0.015	0.000	0.000	0.000	0.000
409	A	419	VAL	0	-0.033	-0.040	169.895	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	420	PHE	0	-0.021	-0.009	172.833	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	421	ASP	-1	-0.899	-0.944	173.884	1.848	1.848	0.000	0.000	0.000	0.000
412	A	422	ASN	0	-0.001	0.024	171.630	0.013	0.013	0.000	0.000	0.000	0.000
413	A	423	GLU	-1	-0.815	-0.906	166.717	1.953	1.953	0.000	0.000	0.000	0.000
414	A	424	ILE	0	-0.010	-0.005	164.275	0.003	0.003	0.000	0.000	0.000	0.000
415	A	425	ILE	0	-0.027	-0.024	160.491	0.006	0.006	0.000	0.000	0.000	0.000
416	A	426	VAL	0	0.028	0.024	157.793	0.007	0.007	0.000	0.000	0.000	0.000
417	A	427	LYS	1	0.915	0.952	154.913	-2.081	-2.081	0.000	0.000	0.000	0.000
418	A	428	VAL	0	0.052	0.017	150.608	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	429	ASN	0	0.014	0.027	149.253	0.015	0.015	0.000	0.000	0.000	0.000
420	A	430	SER	0	0.027	-0.012	146.036	0.004	0.004	0.000	0.000	0.000	0.000
421	A	431	VAL	0	-0.017	0.018	143.789	0.012	0.012	0.000	0.000	0.000	0.000
422	A	432	THR	0	-0.039	-0.051	145.101	0.004	0.004	0.000	0.000	0.000	0.000
423	A	433	GLY	0	0.019	0.022	147.723	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	434	ARG	1	0.921	0.964	148.660	-2.166	-2.166	0.000	0.000	0.000	0.000
425	A	435	LEU	0	0.020	0.000	152.278	0.002	0.002	0.000	0.000	0.000	0.000
426	A	436	VAL	0	-0.037	-0.014	154.673	0.001	0.001	0.000	0.000	0.000	0.000
427	A	437	LEU	0	-0.043	-0.025	157.444	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	438	SER	0	-0.016	-0.010	160.867	-0.008	-0.008	0.000	0.000	0.000	0.000
429	A	439	SER	0	-0.025	-0.039	162.666	-0.006	-0.006	0.000	0.000	0.000	0.000
430	A	440	SER	0	-0.033	-0.020	166.211	0.004	0.004	0.000	0.000	0.000	0.000
431	A	441	ALA	0	0.104	0.067	167.380	0.000	0.000	0.000	0.000	0.000	0.000
432	A	442	SER	0	-0.054	-0.032	169.151	0.001	0.001	0.000	0.000	0.000	0.000
433	A	443	PRO	0	0.040	0.025	163.688	0.006	0.006	0.000	0.000	0.000	0.000
434	A	444	LEU	0	-0.013	-0.016	163.071	0.012	0.012	0.000	0.000	0.000	0.000
435	A	445	SER	0	-0.066	-0.034	164.418	0.004	0.004	0.000	0.000	0.000	0.000
436	A	446	PRO	0	0.049	0.034	162.781	-0.013	-0.013	0.000	0.000	0.000	0.000
437	A	447	PRO	0	0.099	0.055	166.124	0.001	0.001	0.000	0.000	0.000	0.000
438	A	448	ARG	1	0.973	0.985	167.427	-1.898	-1.898	0.000	0.000	0.000	0.000
439	A	449	HIS	0	0.045	-0.001	167.279	0.015	0.015	0.000	0.000	0.000	0.000
440	A	450	LEU	0	0.040	0.030	164.694	0.008	0.008	0.000	0.000	0.000	0.000
441	A	451	ARG	1	0.928	0.953	162.644	-1.971	-1.971	0.000	0.000	0.000	0.000
442	A	452	ALA	0	-0.021	-0.008	162.474	0.012	0.012	0.000	0.000	0.000	0.000
443	A	453	ALA	0	0.029	0.024	163.496	0.007	0.007	0.000	0.000	0.000	0.000
444	A	454	GLU	-1	-0.848	-0.922	158.063	2.072	2.072	0.000	0.000	0.000	0.000
445	A	455	LYS	1	0.913	0.961	156.783	-2.057	-2.057	0.000	0.000	0.000	0.000
446	A	456	ASN	0	-0.040	-0.042	158.614	0.013	0.013	0.000	0.000	0.000	0.000
447	A	457	ILE	0	-0.013	-0.001	155.943	0.007	0.007	0.000	0.000	0.000	0.000
448	A	458	ALA	0	-0.017	-0.006	154.423	0.014	0.014	0.000	0.000	0.000	0.000
449	A	459	LEU	0	-0.056	-0.033	153.955	0.012	0.012	0.000	0.000	0.000	0.000
450	A	460	ASN	0	-0.053	-0.023	150.501	-0.005	-0.005	0.000	0.000	0.000	0.000
451	A	461	THR	0	0.006	0.019	154.557	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	462	GLN	0	0.031	0.012	157.125	-0.019	-0.019	0.000	0.000	0.000	0.000
453	A	463	PRO	0	0.063	0.033	157.029	0.005	0.005	0.000	0.000	0.000	0.000
454	A	464	PRO	0	0.041	0.019	155.770	-0.017	-0.017	0.000	0.000	0.000	0.000
455	A	465	ALA	0	0.072	0.046	158.917	-0.013	-0.013	0.000	0.000	0.000	0.000
456	A	466	GLN	0	-0.003	-0.004	161.504	-0.010	-0.010	0.000	0.000	0.000	0.000
457	A	467	ILE	0	-0.052	-0.020	161.251	-0.017	-0.017	0.000	0.000	0.000	0.000
458	A	468	LEU	0	0.024	0.002	160.920	-0.014	-0.014	0.000	0.000	0.000	0.000
459	A	469	ASN	0	0.040	0.034	164.591	-0.015	-0.015	0.000	0.000	0.000	0.000
460	A	470	ARG	1	0.875	0.932	164.549	-1.986	-1.986	0.000	0.000	0.000	0.000
461	A	471	LEU	0	-0.035	-0.009	165.249	-0.013	-0.013	0.000	0.000	0.000	0.000
462	A	472	TYR	0	0.037	0.023	168.639	-0.008	-0.008	0.000	0.000	0.000	0.000
463	A	473	PHE	0	0.033	0.009	170.368	-0.011	-0.011	0.000	0.000	0.000	0.000
464	A	474	PHE	0	-0.002	-0.001	171.662	-0.012	-0.012	0.000	0.000	0.000	0.000
465	A	475	CYS	0	-0.046	0.008	170.864	-0.012	-0.012	0.000	0.000	0.000	0.000
466	A	476	ILE	0	0.063	0.037	173.297	-0.009	-0.009	0.000	0.000	0.000	0.000
467	A	477	GLN	0	-0.022	-0.017	176.073	-0.010	-0.010	0.000	0.000	0.000	0.000
468	A	478	THR	0	-0.031	-0.032	175.362	-0.010	-0.010	0.000	0.000	0.000	0.000
469	A	479	GLN	0	0.021	0.007	174.220	-0.014	-0.014	0.000	0.000	0.000	0.000
470	A	480	LEU	0	-0.014	0.001	178.866	-0.012	-0.012	0.000	0.000	0.000	0.000
471	A	481	LEU	0	-0.022	-0.023	181.178	-0.013	-0.013	0.000	0.000	0.000	0.000
472	A	482	GLU	-1	-0.951	-0.959	178.704	1.818	1.818	0.000	0.000	0.000	0.000
473	A	483	VAL	0	-0.004	-0.005	182.195	-0.012	-0.012	0.000	0.000	0.000	0.000
474	A	484	ALA	0	-0.010	0.000	184.878	-0.012	-0.012	0.000	0.000	0.000	0.000
475	A	485	GLN	0	-0.022	-0.008	184.733	-0.013	-0.013	0.000	0.000	0.000	0.000
476	A	486	CYS	0	-0.035	-0.022	186.634	-0.010	-0.010	0.000	0.000	0.000	0.000
477	A	487	ALA	0	-0.009	0.007	188.662	-0.008	-0.008	0.000	0.000	0.000	0.000
478	A	488	GLU	-1	-0.854	-0.907	191.205	1.653	1.653	0.000	0.000	0.000	0.000
479	A	489	LEU	0	-0.066	-0.016	190.211	-0.011	-0.011	0.000	0.000	0.000	0.000
480	A	490	HIS	0	-0.006	-0.007	189.657	0.013	0.013	0.000	0.000	0.000	0.000
481	A	491	ALA	0	0.014	0.000	185.421	-0.003	-0.003	0.000	0.000	0.000	0.000
482	A	492	VAL	0	-0.021	-0.005	187.489	-0.003	-0.003	0.000	0.000	0.000	0.000
483	A	493	GLN	0	0.016	0.001	183.725	0.015	0.015	0.000	0.000	0.000	0.000
484	A	494	GLY	0	0.010	0.007	186.046	-0.010	-0.010	0.000	0.000	0.000	0.000
485	A	495	TYR	0	0.038	0.010	187.600	0.000	0.000	0.000	0.000	0.000	0.000
486	A	496	TYR	0	-0.010	-0.010	185.844	0.000	0.000	0.000	0.000	0.000	0.000
487	A	497	SER	0	-0.023	-0.016	181.680	0.006	0.006	0.000	0.000	0.000	0.000
488	A	498	PHE	0	0.013	-0.004	173.573	-0.003	-0.003	0.000	0.000	0.000	0.000
489	A	499	PRO	0	0.034	0.036	178.568	0.001	0.001	0.000	0.000	0.000	0.000
490	A	500	TYR	0	-0.020	-0.013	179.655	-0.003	-0.003	0.000	0.000	0.000	0.000
491	A	501	LEU	0	-0.006	0.015	179.420	0.003	0.003	0.000	0.000	0.000	0.000
492	A	502	THR	0	-0.024	-0.019	183.359	-0.005	-0.005	0.000	0.000	0.000	0.000
493	A	503	PHE	0	0.012	0.004	183.573	0.002	0.002	0.000	0.000	0.000	0.000
494	A	504	SER	0	-0.002	-0.020	189.425	-0.010	-0.010	0.000	0.000	0.000	0.000
495	A	505	LYS	1	0.829	0.887	193.112	-1.671	-1.671	0.000	0.000	0.000	0.000
496	A	506	GLY	0	0.033	0.022	195.950	-0.004	-0.004	0.000	0.000	0.000	0.000
497	A	507	LYS	1	0.857	0.918	198.542	-1.628	-1.628	0.000	0.000	0.000	0.000
498	A	508	TRP	0	-0.042	-0.044	193.835	-0.004	-0.004	0.000	0.000	0.000	0.000
499	A	509	ARG	1	0.836	0.908	196.543	-1.650	-1.650	0.000	0.000	0.000	0.000
500	A	510	LYS	1	0.848	0.923	200.374	-1.620	-1.620	0.000	0.000	0.000	0.000
501	A	511	ASP	-1	-0.861	-0.925	203.702	1.589	1.589	0.000	0.000	0.000	0.000
502	A	512	GLY	0	0.043	0.006	204.042	0.007	0.007	0.000	0.000	0.000	0.000
503	A	513	ASP	-1	-0.862	-0.919	199.884	1.636	1.636	0.000	0.000	0.000	0.000
504	A	514	SER	0	-0.022	0.007	199.259	0.013	0.013	0.000	0.000	0.000	0.000
505	A	515	LEU	0	-0.067	-0.030	194.035	-0.004	-0.004	0.000	0.000	0.000	0.000
506	A	516	TRP	0	0.032	0.025	196.609	0.007	0.007	0.000	0.000	0.000	0.000
507	A	517	VAL	0	-0.041	-0.020	190.464	0.003	0.003	0.000	0.000	0.000	0.000
508	A	518	LEU	0	0.009	0.022	189.712	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	519	ALA	0	0.004	-0.020	186.936	0.006	0.006	0.000	0.000	0.000	0.000
510	A	520	TYR	0	0.022	-0.009	178.900	0.002	0.002	0.000	0.000	0.000	0.000
511	A	521	ASN	0	0.005	0.004	180.033	0.014	0.014	0.000	0.000	0.000	0.000
512	A	522	VAL	0	0.011	-0.011	175.807	0.004	0.004	0.000	0.000	0.000	0.000
513	A	523	GLU	-1	-0.865	-0.923	174.818	1.876	1.876	0.000	0.000	0.000	0.000
514	A	524	SER	0	-0.013	-0.021	176.371	0.011	0.011	0.000	0.000	0.000	0.000
515	A	525	ASN	0	-0.027	0.023	177.496	-0.006	-0.006	0.000	0.000	0.000	0.000
516	A	526	SER	0	0.000	0.009	179.530	-0.003	-0.003	0.000	0.000	0.000	0.000
517	A	527	TRP	0	0.039	0.020	183.271	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	528	SER	0	-0.009	0.014	186.569	-0.005	-0.005	0.000	0.000	0.000	0.000
519	A	529	VAL	0	-0.007	0.014	189.566	0.001	0.001	0.000	0.000	0.000	0.000
520	A	530	ARG	1	0.884	0.916	188.048	-1.736	-1.736	0.000	0.000	0.000	0.000
521	A	531	LEU	0	-0.011	0.011	194.045	0.000	0.000	0.000	0.000	0.000	0.000
522	A	532	LEU	0	0.002	-0.002	192.451	0.004	0.004	0.000	0.000	0.000	0.000
523	A	533	ASN	0	0.064	0.018	196.192	0.002	0.002	0.000	0.000	0.000	0.000
524	A	534	ALA	0	0.045	0.017	196.918	0.009	0.009	0.000	0.000	0.000	0.000
525	A	535	ALA	0	-0.046	-0.015	196.316	0.005	0.005	0.000	0.000	0.000	0.000
526	A	536	GLY	0	0.007	0.006	192.944	0.009	0.009	0.000	0.000	0.000	0.000
527	A	537	GLN	0	0.000	0.010	192.871	0.002	0.002	0.000	0.000	0.000	0.000
528	A	538	THR	0	-0.019	-0.004	192.308	-0.002	-0.002	0.000	0.000	0.000	0.000
529	A	539	LEU	0	-0.005	-0.001	194.543	0.001	0.001	0.000	0.000	0.000	0.000
530	A	540	TYR	0	-0.022	-0.023	196.421	-0.008	-0.008	0.000	0.000	0.000	0.000
531	A	541	THR	0	-0.020	-0.023	191.268	0.008	0.008	0.000	0.000	0.000	0.000
532	A	542	GLN	0	-0.001	0.006	193.025	-0.005	-0.005	0.000	0.000	0.000	0.000
533	A	543	ASP	-1	-0.897	-0.946	187.367	1.745	1.745	0.000	0.000	0.000	0.000
534	A	544	VAL	0	-0.045	-0.020	189.286	-0.007	-0.007	0.000	0.000	0.000	0.000
535	A	545	HIS	0	-0.007	-0.001	186.397	0.014	0.014	0.000	0.000	0.000	0.000
536	A	546	THR	0	0.007	-0.008	184.979	-0.013	-0.013	0.000	0.000	0.000	0.000
537	A	547	THR	0	-0.009	-0.021	183.209	0.003	0.003	0.000	0.000	0.000	0.000
538	A	548	LYS	1	0.928	0.957	179.226	-1.817	-1.817	0.000	0.000	0.000	0.000
539	A	549	GLY	0	0.030	0.015	178.572	0.012	0.012	0.000	0.000	0.000	0.000
540	A	550	THR	0	0.065	0.036	179.277	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	551	LEU	0	0.006	0.037	179.161	-0.007	-0.007	0.000	0.000	0.000	0.000
542	A	552	SER	0	0.073	0.037	182.486	0.001	0.001	0.000	0.000	0.000	0.000
543	A	553	ILE	0	0.029	0.022	185.304	-0.006	-0.006	0.000	0.000	0.000	0.000
544	A	554	GLU	-1	-0.908	-0.954	188.160	1.730	1.730	0.000	0.000	0.000	0.000
545	A	555	SER	0	-0.054	-0.043	186.604	-0.005	-0.005	0.000	0.000	0.000	0.000
546	A	556	PHE	0	0.082	0.026	185.019	-0.007	-0.007	0.000	0.000	0.000	0.000
547	A	557	SER	0	-0.004	0.024	190.077	-0.012	-0.012	0.000	0.000	0.000	0.000
548	A	558	ARG	1	0.949	0.968	190.317	-1.728	-1.728	0.000	0.000	0.000	0.000
549	A	559	LEU	0	0.010	-0.005	188.385	-0.008	-0.008	0.000	0.000	0.000	0.000
550	A	560	SER	0	-0.007	-0.021	192.582	-0.006	-0.006	0.000	0.000	0.000	0.000
551	A	561	TYR	0	-0.029	-0.009	195.319	-0.007	-0.007	0.000	0.000	0.000	0.000
552	A	562	LEU	0	-0.012	-0.015	192.767	-0.007	-0.007	0.000	0.000	0.000	0.000
553	A	563	LEU	0	0.013	0.024	195.467	-0.003	-0.003	0.000	0.000	0.000	0.000
554	A	564	GLU	-1	-0.788	-0.882	197.185	1.622	1.622	0.000	0.000	0.000	0.000
555	A	565	VAL	0	0.014	0.002	200.334	-0.010	-0.010	0.000	0.000	0.000	0.000
556	A	566	GLN	0	0.040	0.019	195.328	-0.006	-0.006	0.000	0.000	0.000	0.000
557	A	567	ILE	0	-0.021	0.008	199.866	-0.005	-0.005	0.000	0.000	0.000	0.000
558	A	568	LEU	0	0.002	0.007	202.491	-0.008	-0.008	0.000	0.000	0.000	0.000
559	A	569	LEU	0	0.001	-0.003	202.392	-0.007	-0.007	0.000	0.000	0.000	0.000
560	A	570	PHE	0	0.013	0.014	201.247	-0.004	-0.004	0.000	0.000	0.000	0.000
561	A	571	ASN	0	-0.033	-0.026	204.186	-0.010	-0.010	0.000	0.000	0.000	0.000
562	A	572	VAL	0	0.016	0.007	207.304	-0.008	-0.008	0.000	0.000	0.000	0.000
563	A	573	GLN	0	-0.014	-0.006	204.881	0.001	0.001	0.000	0.000	0.000	0.000
564	A	574	THR	0	-0.066	-0.042	205.805	-0.004	-0.004	0.000	0.000	0.000	0.000
565	A	575	ALA	0	-0.035	-0.007	208.517	-0.005	-0.005	0.000	0.000	0.000	0.000
566	A	576	CYS	0	-0.083	-0.028	210.810	-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)