FMO DATABASE

FMODB ID: V5R91

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7044853.010964
FMO2-HF: Nuclear repulsion	6871244.069295
FMO2-HF: Total energy	-173608.94167
FMO2-MP2: Total energy	-174121.306782

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.
86.436	90.002	9.316	-6.098	-6.782	-0.002

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 : -0.960 / q_NPA : -0.991

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	0.875	0.934	3.457	-37.763	-35.184	-0.005	-1.284	-1.290	0.002
4	A	7	LEU	0	0.008	0.012	4.785	2.868	2.983	-0.001	-0.015	-0.099	0.000
5	A	8	VAL	0	-0.061	-0.026	5.966	-2.321	-2.321	0.000	0.000	0.000	0.000
6	A	9	ILE	0	0.025	0.020	8.478	-0.072	-0.072	0.000	0.000	0.000	0.000
7	A	10	TRP	0	-0.035	-0.029	11.875	-1.139	-1.139	0.000	0.000	0.000	0.000
8	A	11	ILE	0	0.044	0.013	14.644	-0.396	-0.396	0.000	0.000	0.000	0.000
9	A	12	ASN	0	0.010	-0.016	18.296	0.173	0.173	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.006	-0.006	21.686	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.820	-0.880	23.512	10.403	10.403	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.873	0.931	22.748	-10.992	-10.992	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.072	0.058	24.058	0.083	0.083	0.000	0.000	0.000	0.000
14	A	17	TYR	0	0.003	-0.017	19.354	0.489	0.489	0.000	0.000	0.000	0.000
15	A	18	ASN	0	-0.033	-0.040	19.456	1.015	1.015	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.042	0.013	21.012	0.269	0.269	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.016	-0.007	16.775	0.192	0.192	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.019	0.001	16.671	0.765	0.765	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.846	-0.893	17.586	13.282	13.282	0.000	0.000	0.000	0.000
20	A	23	VAL	0	0.004	0.010	17.403	0.155	0.155	0.000	0.000	0.000	0.000
21	A	24	GLY	0	0.007	-0.003	14.649	0.534	0.534	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.805	0.876	14.962	-12.737	-12.737	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.779	0.880	17.204	-13.332	-13.332	0.000	0.000	0.000	0.000
24	A	27	PHE	0	0.062	0.029	9.984	-0.195	-0.195	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.790	-0.867	12.931	19.602	19.602	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.825	0.905	14.127	-13.459	-13.459	0.000	0.000	0.000	0.000
27	A	30	ASP	-1	-0.802	-0.871	16.577	13.128	13.128	0.000	0.000	0.000	0.000
28	A	31	THR	0	-0.013	-0.012	12.248	0.394	0.394	0.000	0.000	0.000	0.000
29	A	32	GLY	0	-0.032	-0.003	12.335	0.908	0.908	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.021	-0.005	7.023	1.438	1.438	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.844	0.903	9.045	-21.658	-21.658	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.019	0.029	8.637	2.120	2.120	0.000	0.000	0.000	0.000
33	A	36	THR	0	-0.080	-0.033	9.648	-0.392	-0.392	0.000	0.000	0.000	0.000
34	A	37	VAL	0	0.026	0.021	11.394	0.586	0.586	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.895	-0.947	11.113	20.769	20.769	0.000	0.000	0.000	0.000
36	A	39	HIS	1	0.909	0.946	15.360	-13.760	-13.760	0.000	0.000	0.000	0.000
37	A	40	PRO	0	0.008	0.016	15.845	-0.790	-0.790	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.780	-0.904	18.822	11.673	11.673	0.000	0.000	0.000	0.000
39	A	42	LYS	1	0.778	0.883	20.866	-10.689	-10.689	0.000	0.000	0.000	0.000
40	A	43	LEU	0	0.061	0.042	17.458	0.230	0.230	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.787	-0.874	18.342	12.614	12.614	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.894	-0.930	20.743	11.239	11.239	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.828	0.889	17.625	-13.123	-13.123	0.000	0.000	0.000	0.000
44	A	47	PHE	0	0.026	0.017	12.443	0.533	0.533	0.000	0.000	0.000	0.000
45	A	48	PRO	0	-0.012	-0.017	15.049	0.833	0.833	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.078	-0.040	16.939	0.280	0.280	0.000	0.000	0.000	0.000
47	A	50	VAL	0	0.025	0.021	12.036	0.119	0.119	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.023	0.024	11.436	1.407	1.407	0.000	0.000	0.000	0.000
49	A	52	ALA	0	-0.030	-0.014	12.427	0.877	0.877	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.062	-0.033	12.428	-0.942	-0.942	0.000	0.000	0.000	0.000
51	A	54	GLY	0	-0.044	-0.022	9.277	1.417	1.417	0.000	0.000	0.000	0.000
52	A	55	ASP	-1	-0.881	-0.926	7.331	30.834	30.834	0.000	0.000	0.000	0.000
53	A	56	GLY	0	-0.038	-0.032	8.831	-2.102	-2.102	0.000	0.000	0.000	0.000
54	A	57	PRO	0	-0.070	-0.025	7.867	2.236	2.236	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.708	-0.830	5.241	40.359	40.359	0.000	0.000	0.000	0.000
56	A	59	ILE	0	-0.020	-0.010	8.104	-1.535	-1.535	0.000	0.000	0.000	0.000
57	A	60	ILE	0	-0.033	-0.010	11.864	-0.087	-0.087	0.000	0.000	0.000	0.000
58	A	61	PHE	0	0.015	0.004	15.003	-0.608	-0.608	0.000	0.000	0.000	0.000
59	A	62	TRP	0	-0.026	-0.021	18.562	-0.083	-0.083	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.035	0.028	21.675	-0.089	-0.089	0.000	0.000	0.000	0.000
61	A	64	HIS	0	0.008	-0.008	23.824	0.473	0.473	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.875	-0.952	24.919	10.885	10.885	0.000	0.000	0.000	0.000
63	A	66	ARG	1	0.865	0.930	22.643	-11.710	-11.710	0.000	0.000	0.000	0.000
64	A	67	PHE	0	0.002	-0.003	18.989	0.349	0.349	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.064	0.047	21.783	0.351	0.351	0.000	0.000	0.000	0.000
66	A	69	GLY	0	-0.003	0.000	24.239	0.018	0.018	0.000	0.000	0.000	0.000
67	A	70	TYR	0	-0.013	-0.038	18.429	0.104	0.104	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.010	0.013	19.697	0.530	0.530	0.000	0.000	0.000	0.000
69	A	72	GLN	0	-0.058	-0.027	21.104	-0.180	-0.180	0.000	0.000	0.000	0.000
70	A	73	SER	0	-0.062	-0.033	20.262	-0.297	-0.297	0.000	0.000	0.000	0.000
71	A	74	GLY	0	-0.011	-0.001	18.844	0.498	0.498	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.010	-0.003	15.424	0.837	0.837	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.062	-0.017	14.334	1.078	1.078	0.000	0.000	0.000	0.000
74	A	77	ALA	0	-0.010	-0.012	13.037	-0.332	-0.332	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.822	-0.892	15.199	12.843	12.843	0.000	0.000	0.000	0.000
76	A	79	ILE	0	-0.051	-0.012	15.752	0.857	0.857	0.000	0.000	0.000	0.000
77	A	80	THR	0	-0.002	-0.012	16.877	-0.621	-0.621	0.000	0.000	0.000	0.000
78	A	81	PRO	0	0.027	0.046	19.037	0.107	0.107	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.831	-0.913	20.840	11.477	11.477	0.000	0.000	0.000	0.000
80	A	83	LYS	1	0.827	0.874	23.615	-9.370	-9.370	0.000	0.000	0.000	0.000
81	A	84	ALA	0	0.014	0.012	26.706	-0.272	-0.272	0.000	0.000	0.000	0.000
82	A	85	PHE	0	0.018	0.007	21.768	-0.096	-0.096	0.000	0.000	0.000	0.000
83	A	86	GLN	0	-0.073	-0.049	24.318	-0.452	-0.452	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.796	-0.872	26.190	9.055	9.055	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.907	0.981	22.461	-12.301	-12.301	0.000	0.000	0.000	0.000
86	A	89	LEU	0	0.011	0.012	24.133	-0.091	-0.091	0.000	0.000	0.000	0.000
87	A	90	TYR	0	0.033	0.018	28.265	-0.340	-0.340	0.000	0.000	0.000	0.000
88	A	91	PRO	0	-0.010	0.000	30.127	0.222	0.222	0.000	0.000	0.000	0.000
89	A	92	PHE	0	0.046	0.009	30.546	0.222	0.222	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.032	-0.025	27.877	0.217	0.217	0.000	0.000	0.000	0.000
91	A	94	TRP	0	0.022	-0.010	21.996	0.489	0.489	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.810	-0.875	26.958	9.614	9.614	0.000	0.000	0.000	0.000
93	A	96	ALA	0	0.007	0.013	27.648	0.010	0.010	0.000	0.000	0.000	0.000
94	A	97	VAL	0	-0.039	-0.015	22.866	0.206	0.206	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.884	0.941	23.818	-9.730	-9.730	0.000	0.000	0.000	0.000
96	A	99	TYR	0	0.050	0.014	24.349	-0.196	-0.196	0.000	0.000	0.000	0.000
97	A	100	ASN	0	-0.057	-0.026	25.913	-0.127	-0.127	0.000	0.000	0.000	0.000
98	A	101	GLY	0	0.016	0.011	27.862	0.101	0.101	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.787	0.883	22.456	-12.698	-12.698	0.000	0.000	0.000	0.000
100	A	103	LEU	0	0.025	0.024	21.961	-0.255	-0.255	0.000	0.000	0.000	0.000
101	A	104	ILE	0	-0.007	-0.013	19.137	0.546	0.546	0.000	0.000	0.000	0.000
102	A	105	ALA	0	-0.013	-0.011	18.441	0.644	0.644	0.000	0.000	0.000	0.000
103	A	106	TYR	0	-0.015	-0.037	16.223	-0.407	-0.407	0.000	0.000	0.000	0.000
104	A	107	PRO	0	-0.013	0.004	20.426	0.193	0.193	0.000	0.000	0.000	0.000
105	A	108	ILE	0	-0.019	-0.011	19.763	0.184	0.184	0.000	0.000	0.000	0.000
106	A	109	ALA	0	-0.013	-0.001	23.949	-0.308	-0.308	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.047	-0.024	27.312	0.144	0.144	0.000	0.000	0.000	0.000
108	A	111	GLU	-1	-0.898	-0.953	30.416	9.098	9.098	0.000	0.000	0.000	0.000
109	A	112	ALA	0	0.010	-0.006	32.579	0.021	0.021	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.019	0.009	36.104	-0.081	-0.081	0.000	0.000	0.000	0.000
111	A	114	SER	0	0.011	0.003	39.495	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.006	-0.003	42.133	-0.041	-0.041	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.020	-0.002	41.894	0.045	0.045	0.000	0.000	0.000	0.000
114	A	117	TYR	0	-0.012	-0.008	46.279	-0.052	-0.052	0.000	0.000	0.000	0.000
115	A	118	ASN	0	0.067	0.025	49.655	0.039	0.039	0.000	0.000	0.000	0.000
116	A	119	LYS	1	0.844	0.901	48.732	-6.212	-6.212	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.845	-0.916	53.745	5.506	5.506	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.088	-0.038	55.626	-0.113	-0.113	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.030	-0.015	54.066	-0.092	-0.092	0.000	0.000	0.000	0.000
120	A	123	PRO	0	0.018	0.015	54.729	0.110	0.110	0.000	0.000	0.000	0.000
121	A	124	ASN	0	-0.051	-0.028	54.502	0.136	0.136	0.000	0.000	0.000	0.000
122	A	125	PRO	0	0.003	0.011	50.894	-0.075	-0.075	0.000	0.000	0.000	0.000
123	A	126	PRO	0	0.027	0.014	53.493	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	127	LYS	1	0.909	0.949	49.360	-5.963	-5.963	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.086	-0.027	52.904	0.043	0.043	0.000	0.000	0.000	0.000
126	A	129	TRP	0	0.052	-0.009	48.154	-0.063	-0.063	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.813	-0.929	54.341	5.478	5.478	0.000	0.000	0.000	0.000
128	A	131	GLU	-1	-0.804	-0.876	56.733	5.308	5.308	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.000	0.005	53.081	-0.067	-0.067	0.000	0.000	0.000	0.000
130	A	133	PRO	0	-0.005	-0.010	57.554	-0.047	-0.047	0.000	0.000	0.000	0.000
131	A	134	ALA	0	-0.034	-0.010	60.374	-0.071	-0.071	0.000	0.000	0.000	0.000
132	A	135	LEU	0	0.062	0.029	56.870	-0.054	-0.054	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.733	-0.838	58.808	5.174	5.174	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.872	0.929	60.556	-4.873	-4.873	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.877	-0.915	63.328	4.801	4.801	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.010	-0.016	58.075	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	140	LYS	1	0.812	0.903	59.176	-5.167	-5.167	0.000	0.000	0.000	0.000
138	A	141	ALA	0	-0.050	-0.016	63.663	-0.044	-0.044	0.000	0.000	0.000	0.000
139	A	142	LYS	1	0.821	0.907	62.552	-4.964	-4.964	0.000	0.000	0.000	0.000
140	A	143	GLY	0	-0.013	0.007	63.669	0.040	0.040	0.000	0.000	0.000	0.000
141	A	144	LYS	1	0.826	0.911	58.045	-5.165	-5.165	0.000	0.000	0.000	0.000
142	A	145	SER	0	0.051	0.023	56.206	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	146	ALA	0	0.003	-0.007	56.548	0.042	0.042	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.033	-0.017	49.701	0.078	0.078	0.000	0.000	0.000	0.000
145	A	148	MET	0	-0.010	0.013	51.382	-0.088	-0.088	0.000	0.000	0.000	0.000
146	A	149	PHE	0	0.055	0.015	45.785	0.088	0.088	0.000	0.000	0.000	0.000
147	A	150	ASN	0	0.005	0.002	41.967	-0.206	-0.206	0.000	0.000	0.000	0.000
148	A	151	LEU	0	0.022	-0.001	45.622	0.066	0.066	0.000	0.000	0.000	0.000
149	A	152	GLN	0	-0.073	-0.051	45.134	0.002	0.002	0.000	0.000	0.000	0.000
150	A	153	GLU	-1	-0.795	-0.870	39.041	7.733	7.733	0.000	0.000	0.000	0.000
151	A	154	PRO	0	-0.015	0.003	40.094	-0.074	-0.074	0.000	0.000	0.000	0.000
152	A	155	TYR	0	-0.024	-0.022	35.283	-0.060	-0.060	0.000	0.000	0.000	0.000
153	A	156	PHE	0	0.031	-0.001	39.004	0.012	0.012	0.000	0.000	0.000	0.000
154	A	157	THR	0	-0.013	0.001	42.359	-0.114	-0.114	0.000	0.000	0.000	0.000
155	A	158	TRP	0	-0.022	-0.022	40.980	-0.227	-0.227	0.000	0.000	0.000	0.000
156	A	159	PRO	0	0.011	0.013	41.966	-0.070	-0.070	0.000	0.000	0.000	0.000
157	A	160	LEU	0	0.010	0.023	44.289	-0.073	-0.073	0.000	0.000	0.000	0.000
158	A	161	ILE	0	-0.064	-0.031	46.052	-0.084	-0.084	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.059	0.016	44.001	-0.097	-0.097	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.002	0.028	45.967	0.015	0.015	0.000	0.000	0.000	0.000
161	A	164	ASP	-1	-0.798	-0.901	47.473	5.793	5.793	0.000	0.000	0.000	0.000
162	A	165	GLY	0	-0.012	-0.009	48.116	-0.083	-0.083	0.000	0.000	0.000	0.000
163	A	166	GLY	0	-0.034	0.017	45.895	0.052	0.052	0.000	0.000	0.000	0.000
164	A	167	TYR	0	-0.053	-0.051	41.054	-0.020	-0.020	0.000	0.000	0.000	0.000
165	A	168	ALA	0	-0.031	-0.022	37.980	-0.101	-0.101	0.000	0.000	0.000	0.000
166	A	169	PHE	0	-0.015	-0.027	36.553	-0.029	-0.029	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.812	0.898	38.270	-6.945	-6.945	0.000	0.000	0.000	0.000
168	A	171	TYR	0	-0.026	-0.045	31.461	0.179	0.179	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.892	-0.954	35.949	8.335	8.335	0.000	0.000	0.000	0.000
170	A	173	ASN	0	-0.051	-0.026	33.890	-0.049	-0.049	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.026	0.021	30.432	0.235	0.235	0.000	0.000	0.000	0.000
172	A	175	LYS	1	0.831	0.918	29.966	-8.908	-8.908	0.000	0.000	0.000	0.000
173	A	176	TYR	0	0.092	0.038	31.078	-0.124	-0.124	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.826	-0.906	34.992	7.768	7.768	0.000	0.000	0.000	0.000
175	A	178	ILE	0	-0.042	-0.034	34.044	-0.117	-0.117	0.000	0.000	0.000	0.000
176	A	179	LYS	1	0.859	0.913	37.215	-7.091	-7.091	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.799	-0.832	40.665	6.778	6.778	0.000	0.000	0.000	0.000
178	A	181	VAL	0	0.059	0.023	40.725	0.151	0.151	0.000	0.000	0.000	0.000
179	A	182	GLY	0	0.001	0.019	43.022	-0.186	-0.186	0.000	0.000	0.000	0.000
180	A	183	VAL	0	-0.011	-0.026	43.552	-0.067	-0.067	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.846	-0.934	46.123	6.013	6.013	0.000	0.000	0.000	0.000
182	A	185	ASN	0	-0.009	-0.006	47.357	-0.218	-0.218	0.000	0.000	0.000	0.000
183	A	186	ALA	0	0.035	-0.003	50.725	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	187	GLY	0	0.042	0.036	51.106	-0.073	-0.073	0.000	0.000	0.000	0.000
185	A	188	ALA	0	0.024	0.012	47.968	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	189	LYS	1	0.801	0.912	49.668	-5.779	-5.779	0.000	0.000	0.000	0.000
187	A	190	ALA	0	-0.007	0.016	53.074	-0.078	-0.078	0.000	0.000	0.000	0.000
188	A	191	GLY	0	0.056	0.026	50.778	-0.066	-0.066	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.015	-0.015	49.762	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	193	THR	0	-0.032	-0.034	51.861	-0.083	-0.083	0.000	0.000	0.000	0.000
191	A	194	PHE	0	0.017	0.015	54.189	-0.086	-0.086	0.000	0.000	0.000	0.000
192	A	195	LEU	0	0.026	0.018	49.501	-0.046	-0.046	0.000	0.000	0.000	0.000
193	A	196	VAL	0	0.026	0.001	53.598	-0.058	-0.058	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.833	-0.910	55.958	5.025	5.025	0.000	0.000	0.000	0.000
195	A	198	LEU	0	0.007	0.011	53.994	-0.101	-0.101	0.000	0.000	0.000	0.000
196	A	199	ILE	0	-0.019	0.010	53.295	-0.058	-0.058	0.000	0.000	0.000	0.000
197	A	200	LYS	1	0.796	0.887	57.677	-5.212	-5.212	0.000	0.000	0.000	0.000
198	A	201	ASN	0	-0.106	-0.065	60.923	-0.164	-0.164	0.000	0.000	0.000	0.000
199	A	202	LYS	1	0.915	0.962	60.228	-4.858	-4.858	0.000	0.000	0.000	0.000
200	A	203	HIS	0	-0.025	-0.026	58.214	-0.069	-0.069	0.000	0.000	0.000	0.000
201	A	204	MET	0	-0.016	0.006	50.588	0.066	0.066	0.000	0.000	0.000	0.000
202	A	205	ASN	0	-0.028	-0.019	55.032	-0.131	-0.131	0.000	0.000	0.000	0.000
203	A	206	ALA	0	0.034	0.022	53.508	0.111	0.111	0.000	0.000	0.000	0.000
204	A	207	ASP	-1	-0.856	-0.907	51.899	5.715	5.715	0.000	0.000	0.000	0.000
205	A	208	THR	0	-0.032	-0.026	49.404	0.039	0.039	0.000	0.000	0.000	0.000
206	A	209	ASP	-1	-0.749	-0.860	45.547	6.678	6.678	0.000	0.000	0.000	0.000
207	A	210	TYR	0	-0.063	-0.049	39.982	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	211	SER	0	-0.025	-0.026	44.470	0.023	0.023	0.000	0.000	0.000	0.000
209	A	212	ILE	0	-0.037	-0.022	45.893	-0.075	-0.075	0.000	0.000	0.000	0.000
210	A	213	ALA	0	-0.022	0.004	46.819	-0.097	-0.097	0.000	0.000	0.000	0.000
211	A	214	GLU	-1	-0.770	-0.869	41.972	7.153	7.153	0.000	0.000	0.000	0.000
212	A	215	ALA	0	-0.006	-0.001	46.399	-0.056	-0.056	0.000	0.000	0.000	0.000
213	A	216	ALA	0	0.001	-0.002	49.027	-0.097	-0.097	0.000	0.000	0.000	0.000
214	A	217	PHE	0	-0.028	-0.013	47.573	-0.101	-0.101	0.000	0.000	0.000	0.000
215	A	218	ASN	0	0.018	-0.007	45.084	-0.062	-0.062	0.000	0.000	0.000	0.000
216	A	219	LYS	1	0.804	0.892	49.305	-5.729	-5.729	0.000	0.000	0.000	0.000
217	A	220	GLY	0	0.010	0.013	52.431	-0.119	-0.119	0.000	0.000	0.000	0.000
218	A	221	GLU	-1	-0.846	-0.915	54.218	5.412	5.412	0.000	0.000	0.000	0.000
219	A	222	THR	0	-0.019	-0.022	51.594	-0.063	-0.063	0.000	0.000	0.000	0.000
220	A	223	ALA	0	-0.006	0.005	53.681	0.050	0.050	0.000	0.000	0.000	0.000
221	A	224	MET	0	-0.029	-0.011	50.454	0.090	0.090	0.000	0.000	0.000	0.000
222	A	225	THR	0	0.002	-0.024	45.578	0.016	0.016	0.000	0.000	0.000	0.000
223	A	226	ILE	0	0.002	0.001	43.237	0.013	0.013	0.000	0.000	0.000	0.000
224	A	227	ASN	0	0.008	-0.014	40.300	0.180	0.180	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.068	0.031	37.312	-0.037	-0.037	0.000	0.000	0.000	0.000
226	A	229	PRO	0	0.018	0.007	33.813	-0.109	-0.109	0.000	0.000	0.000	0.000
227	A	230	TRP	0	-0.025	-0.006	33.788	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	231	ALA	0	0.002	0.012	35.184	-0.048	-0.048	0.000	0.000	0.000	0.000
229	A	232	TRP	0	0.002	0.007	36.365	-0.143	-0.143	0.000	0.000	0.000	0.000
230	A	233	SER	0	0.060	0.031	36.801	-0.088	-0.088	0.000	0.000	0.000	0.000
231	A	234	ASN	0	-0.069	-0.025	38.911	-0.170	-0.170	0.000	0.000	0.000	0.000
232	A	235	ILE	0	0.065	0.041	41.346	-0.163	-0.163	0.000	0.000	0.000	0.000
233	A	236	ASP	-1	-0.787	-0.856	40.425	7.070	7.070	0.000	0.000	0.000	0.000
234	A	237	THR	0	-0.120	-0.073	42.078	-0.136	-0.136	0.000	0.000	0.000	0.000
235	A	238	SER	0	-0.042	-0.030	44.822	-0.160	-0.160	0.000	0.000	0.000	0.000
236	A	239	LYS	1	0.819	0.898	45.613	-6.662	-6.662	0.000	0.000	0.000	0.000
237	A	240	VAL	0	0.047	0.044	49.239	-0.128	-0.128	0.000	0.000	0.000	0.000
238	A	241	ASN	0	0.001	0.009	49.049	0.264	0.264	0.000	0.000	0.000	0.000
239	A	242	TYR	0	-0.074	-0.067	42.336	-0.036	-0.036	0.000	0.000	0.000	0.000
240	A	243	GLY	0	-0.017	-0.003	46.755	0.030	0.030	0.000	0.000	0.000	0.000
241	A	244	VAL	0	0.009	-0.005	41.515	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	245	THR	0	-0.026	-0.014	44.904	-0.056	-0.056	0.000	0.000	0.000	0.000
243	A	246	VAL	0	0.004	0.001	44.741	0.071	0.071	0.000	0.000	0.000	0.000
244	A	247	LEU	0	-0.033	-0.020	42.620	-0.143	-0.143	0.000	0.000	0.000	0.000
245	A	248	PRO	0	0.000	0.014	46.576	-0.030	-0.030	0.000	0.000	0.000	0.000
246	A	249	THR	0	-0.024	-0.005	49.125	0.075	0.075	0.000	0.000	0.000	0.000
247	A	250	PHE	0	-0.005	-0.013	51.029	-0.088	-0.088	0.000	0.000	0.000	0.000
248	A	251	LYS	1	0.803	0.881	52.547	-5.557	-5.557	0.000	0.000	0.000	0.000
249	A	252	GLY	0	-0.011	0.005	54.007	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	253	GLN	0	-0.038	-0.009	49.328	0.153	0.153	0.000	0.000	0.000	0.000
251	A	254	PRO	0	0.016	-0.006	45.508	-0.039	-0.039	0.000	0.000	0.000	0.000
252	A	255	SER	0	0.001	-0.018	45.530	0.004	0.004	0.000	0.000	0.000	0.000
253	A	256	LYS	1	0.840	0.928	41.570	-6.712	-6.712	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.004	0.010	39.291	0.031	0.031	0.000	0.000	0.000	0.000
255	A	258	PHE	0	0.015	0.000	35.775	0.105	0.105	0.000	0.000	0.000	0.000
256	A	259	VAL	0	-0.029	0.001	32.422	0.004	0.004	0.000	0.000	0.000	0.000
257	A	260	GLY	0	-0.003	-0.003	30.351	0.145	0.145	0.000	0.000	0.000	0.000
258	A	261	VAL	0	0.013	-0.007	26.048	-0.138	-0.138	0.000	0.000	0.000	0.000
259	A	262	LEU	0	-0.015	0.019	22.549	0.369	0.369	0.000	0.000	0.000	0.000
260	A	263	SER	0	0.016	-0.018	21.906	-0.176	-0.176	0.000	0.000	0.000	0.000
261	A	264	ALA	0	0.010	-0.002	16.749	0.219	0.219	0.000	0.000	0.000	0.000
262	A	265	GLY	0	0.043	0.027	16.516	-0.192	-0.192	0.000	0.000	0.000	0.000
263	A	266	ILE	0	-0.005	-0.006	10.616	0.657	0.657	0.000	0.000	0.000	0.000
264	A	267	ASN	0	0.017	0.001	9.274	-1.627	-1.627	0.000	0.000	0.000	0.000
265	A	268	ALA	0	0.003	-0.005	10.431	1.537	1.537	0.000	0.000	0.000	0.000
266	A	269	ALA	0	0.022	0.012	9.141	0.583	0.583	0.000	0.000	0.000	0.000
267	A	270	SER	0	-0.059	-0.031	5.897	3.025	3.025	0.000	0.000	0.000	0.000
268	A	271	PRO	0	0.018	0.012	2.364	-5.409	-4.319	1.589	-0.861	-1.818	0.001
269	A	272	ASN	0	0.006	-0.012	2.194	-9.799	-10.018	7.734	-3.934	-3.580	-0.005
270	A	273	LYS	1	0.839	0.905	5.017	-30.239	-30.238	-0.001	-0.004	0.005	0.000
271	A	274	GLU	-1	-0.873	-0.943	8.845	24.732	24.732	0.000	0.000	0.000	0.000
272	A	275	LEU	0	0.015	0.008	5.311	-1.735	-1.735	0.000	0.000	0.000	0.000
273	A	276	ALA	0	0.020	0.004	8.915	-1.517	-1.517	0.000	0.000	0.000	0.000
274	A	277	LYS	1	0.805	0.878	10.593	-16.726	-16.726	0.000	0.000	0.000	0.000
275	A	278	GLU	-1	-0.880	-0.926	12.531	15.188	15.188	0.000	0.000	0.000	0.000
276	A	279	PHE	0	0.003	-0.006	12.325	-1.083	-1.083	0.000	0.000	0.000	0.000
277	A	280	LEU	0	0.002	-0.013	14.188	-1.116	-1.116	0.000	0.000	0.000	0.000
278	A	281	GLU	-1	-0.790	-0.866	16.511	13.747	13.747	0.000	0.000	0.000	0.000
279	A	282	ASN	0	-0.046	-0.051	17.749	-1.460	-1.460	0.000	0.000	0.000	0.000
280	A	283	TYR	0	-0.051	-0.034	16.625	-0.046	-0.046	0.000	0.000	0.000	0.000
281	A	284	LEU	0	-0.032	-0.004	17.903	-0.365	-0.365	0.000	0.000	0.000	0.000
282	A	285	LEU	0	-0.046	-0.025	19.766	-0.621	-0.621	0.000	0.000	0.000	0.000
283	A	286	THR	0	-0.024	-0.039	21.992	-0.069	-0.069	0.000	0.000	0.000	0.000
284	A	287	ASP	-1	-0.788	-0.877	24.428	9.837	9.837	0.000	0.000	0.000	0.000
285	A	288	GLU	-1	-0.859	-0.919	24.735	10.790	10.790	0.000	0.000	0.000	0.000
286	A	289	GLY	0	0.010	0.016	22.152	0.127	0.127	0.000	0.000	0.000	0.000
287	A	290	LEU	0	-0.011	-0.021	22.816	0.157	0.157	0.000	0.000	0.000	0.000
288	A	291	GLU	-1	-0.813	-0.881	24.934	9.213	9.213	0.000	0.000	0.000	0.000
289	A	292	ALA	0	-0.029	-0.018	23.100	-0.171	-0.171	0.000	0.000	0.000	0.000
290	A	293	VAL	0	-0.058	-0.023	21.528	-0.033	-0.033	0.000	0.000	0.000	0.000
291	A	294	ASN	0	0.008	0.003	24.209	-0.245	-0.245	0.000	0.000	0.000	0.000
292	A	295	LYS	1	0.856	0.913	27.788	-9.823	-9.823	0.000	0.000	0.000	0.000
293	A	296	ASP	-1	-0.840	-0.878	24.223	11.250	11.250	0.000	0.000	0.000	0.000
294	A	297	LYS	1	0.847	0.898	27.127	-10.040	-10.040	0.000	0.000	0.000	0.000
295	A	298	PRO	0	-0.008	0.011	27.744	0.235	0.235	0.000	0.000	0.000	0.000
296	A	299	LEU	0	-0.017	-0.019	24.492	0.091	0.091	0.000	0.000	0.000	0.000
297	A	300	GLY	0	-0.026	0.007	28.624	0.029	0.029	0.000	0.000	0.000	0.000
298	A	301	ALA	0	0.020	0.013	31.691	0.021	0.021	0.000	0.000	0.000	0.000
299	A	302	VAL	0	-0.015	-0.020	27.954	0.354	0.354	0.000	0.000	0.000	0.000
300	A	303	ALA	0	0.002	-0.010	26.083	-0.251	-0.251	0.000	0.000	0.000	0.000
301	A	304	LEU	0	-0.052	-0.014	25.513	-0.091	-0.091	0.000	0.000	0.000	0.000
302	A	305	LYS	1	0.845	0.906	27.967	-9.213	-9.213	0.000	0.000	0.000	0.000
303	A	306	SER	0	0.026	-0.008	29.459	-0.141	-0.141	0.000	0.000	0.000	0.000
304	A	307	TYR	0	0.028	-0.009	29.114	-0.164	-0.164	0.000	0.000	0.000	0.000
305	A	308	GLU	-1	-0.841	-0.916	31.081	8.474	8.474	0.000	0.000	0.000	0.000
306	A	309	GLU	-1	-0.973	-1.001	33.090	8.097	8.097	0.000	0.000	0.000	0.000
307	A	310	GLU	-1	-0.839	-0.898	33.758	7.704	7.704	0.000	0.000	0.000	0.000
308	A	311	LEU	0	0.004	-0.005	31.063	-0.237	-0.237	0.000	0.000	0.000	0.000
309	A	312	ALA	0	-0.031	-0.007	35.471	-0.170	-0.170	0.000	0.000	0.000	0.000
310	A	313	LYS	1	0.754	0.851	37.648	-7.976	-7.976	0.000	0.000	0.000	0.000
311	A	314	ASP	-1	-0.825	-0.884	38.347	7.309	7.309	0.000	0.000	0.000	0.000
312	A	315	PRO	0	0.017	-0.008	39.940	0.090	0.090	0.000	0.000	0.000	0.000
313	A	316	ARG	1	0.817	0.886	38.925	-7.483	-7.483	0.000	0.000	0.000	0.000
314	A	317	ILE	0	-0.012	0.020	34.451	0.091	0.091	0.000	0.000	0.000	0.000
315	A	318	ALA	0	0.050	0.034	37.512	0.081	0.081	0.000	0.000	0.000	0.000
316	A	319	ALA	0	-0.025	-0.005	39.528	0.006	0.006	0.000	0.000	0.000	0.000
317	A	320	THR	0	-0.041	-0.027	35.142	0.014	0.014	0.000	0.000	0.000	0.000
318	A	321	MET	0	0.026	0.028	32.181	0.066	0.066	0.000	0.000	0.000	0.000
319	A	322	GLU	-1	-0.843	-0.917	36.713	6.775	6.775	0.000	0.000	0.000	0.000
320	A	323	ASN	0	-0.012	-0.027	40.115	-0.209	-0.209	0.000	0.000	0.000	0.000
321	A	324	ALA	0	-0.016	-0.007	34.911	0.007	0.007	0.000	0.000	0.000	0.000
322	A	325	GLN	0	-0.069	-0.044	35.639	-0.104	-0.104	0.000	0.000	0.000	0.000
323	A	326	LYS	1	0.800	0.897	38.072	-6.911	-6.911	0.000	0.000	0.000	0.000
324	A	327	GLY	0	0.027	0.020	38.746	-0.173	-0.173	0.000	0.000	0.000	0.000
325	A	328	GLU	-1	-0.844	-0.908	37.202	7.656	7.656	0.000	0.000	0.000	0.000
326	A	329	ILE	0	0.026	0.008	31.127	0.090	0.090	0.000	0.000	0.000	0.000
327	A	330	MET	0	-0.011	0.005	31.570	-0.028	-0.028	0.000	0.000	0.000	0.000
328	A	331	PRO	0	0.023	0.009	31.166	0.315	0.315	0.000	0.000	0.000	0.000
329	A	332	ASN	0	-0.029	0.010	26.589	-0.233	-0.233	0.000	0.000	0.000	0.000
330	A	333	ILE	0	0.000	-0.002	27.673	0.342	0.342	0.000	0.000	0.000	0.000
331	A	334	PRO	0	0.048	0.015	28.406	-0.253	-0.253	0.000	0.000	0.000	0.000
332	A	335	GLN	0	0.034	0.016	30.864	-0.050	-0.050	0.000	0.000	0.000	0.000
333	A	336	MET	0	0.022	0.031	32.730	-0.346	-0.346	0.000	0.000	0.000	0.000
334	A	337	SER	0	-0.045	-0.026	32.899	-0.237	-0.237	0.000	0.000	0.000	0.000
335	A	338	ALA	0	0.020	0.005	34.815	-0.205	-0.205	0.000	0.000	0.000	0.000
336	A	339	PHE	0	0.035	0.020	37.570	-0.252	-0.252	0.000	0.000	0.000	0.000
337	A	340	TRP	0	0.030	0.006	33.561	-0.346	-0.346	0.000	0.000	0.000	0.000
338	A	341	TYR	0	-0.010	-0.011	36.697	-0.148	-0.148	0.000	0.000	0.000	0.000
339	A	342	ALA	0	-0.016	0.008	40.763	-0.214	-0.214	0.000	0.000	0.000	0.000
340	A	343	VAL	0	0.031	0.007	42.320	-0.213	-0.213	0.000	0.000	0.000	0.000
341	A	344	ARG	1	0.851	0.901	38.207	-7.689	-7.689	0.000	0.000	0.000	0.000
342	A	345	THR	0	-0.049	-0.033	44.197	-0.167	-0.167	0.000	0.000	0.000	0.000
343	A	346	ALA	0	-0.004	0.002	46.806	-0.155	-0.155	0.000	0.000	0.000	0.000
344	A	347	VAL	0	0.011	0.004	46.348	-0.164	-0.164	0.000	0.000	0.000	0.000
345	A	348	ILE	0	0.031	0.026	46.624	-0.144	-0.144	0.000	0.000	0.000	0.000
346	A	349	ASN	0	-0.026	-0.005	49.899	-0.147	-0.147	0.000	0.000	0.000	0.000
347	A	350	ALA	0	0.006	0.015	52.162	-0.124	-0.124	0.000	0.000	0.000	0.000
348	A	351	ALA	0	0.001	-0.003	51.857	-0.122	-0.122	0.000	0.000	0.000	0.000
349	A	352	SER	0	-0.082	-0.067	53.505	-0.095	-0.095	0.000	0.000	0.000	0.000
350	A	353	GLY	0	-0.006	-0.002	55.587	-0.078	-0.078	0.000	0.000	0.000	0.000
351	A	354	ARG	1	0.830	0.921	53.270	-5.768	-5.768	0.000	0.000	0.000	0.000
352	A	355	GLN	0	-0.037	-0.024	53.425	0.101	0.101	0.000	0.000	0.000	0.000
353	A	356	THR	0	-0.027	-0.041	56.939	0.019	0.019	0.000	0.000	0.000	0.000
354	A	357	VAL	0	0.048	0.005	53.293	0.088	0.088	0.000	0.000	0.000	0.000
355	A	358	ASP	-1	-0.845	-0.928	53.699	5.612	5.612	0.000	0.000	0.000	0.000
356	A	359	GLU	-1	-0.813	-0.868	54.340	5.467	5.467	0.000	0.000	0.000	0.000
357	A	360	ALA	0	0.026	0.020	51.666	0.093	0.093	0.000	0.000	0.000	0.000
358	A	361	LEU	0	-0.010	-0.007	48.422	0.140	0.140	0.000	0.000	0.000	0.000
359	A	362	LYS	1	0.913	0.949	49.327	-5.664	-5.664	0.000	0.000	0.000	0.000
360	A	363	ASP	-1	-0.826	-0.893	50.317	6.026	6.026	0.000	0.000	0.000	0.000
361	A	364	ALA	0	-0.005	0.003	45.550	0.120	0.120	0.000	0.000	0.000	0.000
362	A	365	GLN	0	-0.032	-0.019	45.483	0.283	0.283	0.000	0.000	0.000	0.000
363	A	366	THR	0	-0.039	-0.008	46.475	0.001	0.001	0.000	0.000	0.000	0.000
364	A	367	ARG	1	0.840	0.881	45.263	-6.119	-6.119	0.000	0.000	0.000	0.000
365	A	368	ILE	0	-0.004	0.007	40.085	0.145	0.145	0.000	0.000	0.000	0.000
366	A	369	THR	0	-0.057	-0.039	40.575	0.185	0.185	0.000	0.000	0.000	0.000
367	A	370	ALA	0	0.019	0.016	42.305	0.080	0.080	0.000	0.000	0.000	0.000
368	A	371	ALA	0	0.013	0.014	38.833	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	372	ARG	1	0.898	0.928	37.972	-7.411	-7.411	0.000	0.000	0.000	0.000
370	A	373	ASP	-1	-0.769	-0.868	39.691	7.129	7.129	0.000	0.000	0.000	0.000
371	A	374	GLY	0	0.028	0.023	43.308	-0.101	-0.101	0.000	0.000	0.000	0.000
372	A	375	LEU	0	0.001	-0.004	36.161	-0.037	-0.037	0.000	0.000	0.000	0.000
373	A	376	ARG	1	0.814	0.876	40.822	-6.948	-6.948	0.000	0.000	0.000	0.000
374	A	377	ALA	0	0.041	0.026	42.053	-0.046	-0.046	0.000	0.000	0.000	0.000
375	A	378	VAL	0	-0.017	-0.002	42.103	-0.087	-0.087	0.000	0.000	0.000	0.000
376	A	379	MET	0	-0.051	-0.022	38.035	0.078	0.078	0.000	0.000	0.000	0.000
377	A	380	GLU	-1	-0.854	-0.916	42.236	6.852	6.852	0.000	0.000	0.000	0.000
378	A	381	ALA	0	0.025	0.010	45.524	-0.101	-0.101	0.000	0.000	0.000	0.000
379	A	382	ARG	1	0.957	0.985	40.494	-7.745	-7.745	0.000	0.000	0.000	0.000
380	A	383	ASN	0	0.006	0.004	42.631	0.021	0.021	0.000	0.000	0.000	0.000
381	A	384	VAL	0	0.020	0.015	46.138	-0.091	-0.091	0.000	0.000	0.000	0.000
382	A	385	THR	0	-0.071	-0.045	47.250	-0.072	-0.072	0.000	0.000	0.000	0.000
383	A	386	HIS	0	0.004	-0.001	42.736	-0.153	-0.153	0.000	0.000	0.000	0.000
384	A	387	LEU	0	-0.005	0.007	48.396	-0.045	-0.045	0.000	0.000	0.000	0.000
385	A	388	LEU	0	0.057	0.029	51.433	-0.087	-0.087	0.000	0.000	0.000	0.000
386	A	389	GLN	0	-0.022	-0.013	49.183	-0.007	-0.007	0.000	0.000	0.000	0.000
387	A	390	GLN	0	-0.009	0.005	49.622	-0.130	-0.130	0.000	0.000	0.000	0.000
388	A	391	GLU	-1	-0.907	-0.959	53.792	5.614	5.614	0.000	0.000	0.000	0.000
389	A	392	LEU	0	-0.028	-0.017	55.238	-0.120	-0.120	0.000	0.000	0.000	0.000
390	A	393	THR	0	-0.032	-0.016	54.462	-0.065	-0.065	0.000	0.000	0.000	0.000
391	A	394	GLU	-1	-0.861	-0.921	57.019	5.382	5.382	0.000	0.000	0.000	0.000
392	A	395	ALA	0	0.008	-0.003	59.408	-0.105	-0.105	0.000	0.000	0.000	0.000
393	A	396	GLN	0	-0.041	-0.010	58.071	-0.027	-0.027	0.000	0.000	0.000	0.000
394	A	397	LYS	1	0.835	0.903	58.328	-5.531	-5.531	0.000	0.000	0.000	0.000
395	A	398	GLY	0	0.076	0.043	62.511	-0.083	-0.083	0.000	0.000	0.000	0.000
396	A	399	PHE	0	-0.036	-0.029	64.772	-0.109	-0.109	0.000	0.000	0.000	0.000
397	A	400	GLN	0	-0.020	-0.006	61.853	-0.029	-0.029	0.000	0.000	0.000	0.000
398	A	401	ASP	-1	-0.894	-0.941	65.263	4.942	4.942	0.000	0.000	0.000	0.000
399	A	402	VAL	0	-0.041	-0.026	68.067	-0.100	-0.100	0.000	0.000	0.000	0.000
400	A	403	GLU	-1	-0.960	-0.975	70.055	4.570	4.570	0.000	0.000	0.000	0.000
401	A	404	ALA	0	0.007	0.001	69.801	-0.079	-0.079	0.000	0.000	0.000	0.000
402	A	405	GLN	0	-0.032	-0.023	71.514	-0.039	-0.039	0.000	0.000	0.000	0.000
403	A	406	ALA	0	0.026	0.018	73.929	-0.083	-0.083	0.000	0.000	0.000	0.000
404	A	407	ALA	0	0.002	0.011	75.146	-0.083	-0.083	0.000	0.000	0.000	0.000
405	A	408	THR	0	0.002	-0.007	74.670	-0.065	-0.065	0.000	0.000	0.000	0.000
406	A	409	ALA	0	0.003	0.020	77.480	-0.067	-0.067	0.000	0.000	0.000	0.000
407	A	410	ASN	0	-0.041	-0.032	79.653	-0.110	-0.110	0.000	0.000	0.000	0.000
408	A	411	HIS	0	0.023	0.007	78.558	-0.100	-0.100	0.000	0.000	0.000	0.000
409	A	412	THR	0	-0.026	-0.026	80.396	-0.045	-0.045	0.000	0.000	0.000	0.000
410	A	413	VAL	0	-0.012	0.000	82.999	-0.053	-0.053	0.000	0.000	0.000	0.000
411	A	414	MET	0	0.015	0.008	85.787	-0.057	-0.057	0.000	0.000	0.000	0.000
412	A	415	ALA	0	0.012	0.008	84.793	-0.046	-0.046	0.000	0.000	0.000	0.000
413	A	416	LEU	0	-0.004	0.006	85.230	-0.040	-0.040	0.000	0.000	0.000	0.000
414	A	417	MET	0	-0.027	-0.014	88.390	-0.047	-0.047	0.000	0.000	0.000	0.000
415	A	418	ALA	0	0.016	0.012	89.942	-0.044	-0.044	0.000	0.000	0.000	0.000
416	A	419	SER	0	-0.040	-0.043	88.740	-0.029	-0.029	0.000	0.000	0.000	0.000
417	A	420	LEU	0	-0.050	-0.014	91.339	-0.029	-0.029	0.000	0.000	0.000	0.000
418	A	421	ASP	-1	-0.821	-0.903	93.968	3.300	3.300	0.000	0.000	0.000	0.000
419	A	422	ALA	0	0.005	0.011	93.276	-0.035	-0.035	0.000	0.000	0.000	0.000
420	A	423	GLU	-1	-0.934	-0.969	93.980	3.364	3.364	0.000	0.000	0.000	0.000
421	A	424	LYS	1	0.846	0.902	95.780	-3.322	-3.322	0.000	0.000	0.000	0.000
422	A	425	ALA	0	0.004	0.003	99.149	-0.040	-0.040	0.000	0.000	0.000	0.000
423	A	426	GLN	0	-0.053	-0.030	96.409	-0.054	-0.054	0.000	0.000	0.000	0.000
424	A	427	GLY	0	0.057	0.032	99.126	-0.028	-0.028	0.000	0.000	0.000	0.000
425	A	428	GLN	0	-0.033	-0.021	100.784	-0.051	-0.051	0.000	0.000	0.000	0.000
426	A	429	LYS	1	0.942	0.989	99.944	-3.282	-3.282	0.000	0.000	0.000	0.000
427	A	430	LYS	1	0.839	0.916	101.919	-3.155	-3.155	0.000	0.000	0.000	0.000
428	A	431	VAL	0	-0.004	-0.004	104.023	-0.019	-0.019	0.000	0.000	0.000	0.000
429	A	432	GLU	-1	-0.883	-0.947	106.412	3.005	3.005	0.000	0.000	0.000	0.000
430	A	433	GLU	-1	-0.910	-0.945	104.537	3.118	3.118	0.000	0.000	0.000	0.000
431	A	434	LEU	0	-0.023	-0.005	104.510	-0.026	-0.026	0.000	0.000	0.000	0.000
432	A	435	GLU	-1	-0.938	-0.965	108.847	2.897	2.897	0.000	0.000	0.000	0.000
433	A	436	GLY	0	0.043	0.032	111.731	-0.038	-0.038	0.000	0.000	0.000	0.000
434	A	437	GLU	-1	-0.929	-0.970	107.890	3.020	3.020	0.000	0.000	0.000	0.000
435	A	438	ILE	0	0.008	-0.002	110.558	-0.032	-0.032	0.000	0.000	0.000	0.000
436	A	439	THR	0	-0.012	-0.009	114.199	-0.034	-0.034	0.000	0.000	0.000	0.000
437	A	440	THR	0	-0.030	-0.019	115.768	-0.037	-0.037	0.000	0.000	0.000	0.000
438	A	441	LEU	0	-0.057	-0.037	113.046	-0.028	-0.028	0.000	0.000	0.000	0.000
439	A	442	ASN	0	-0.052	-0.032	117.273	-0.039	-0.039	0.000	0.000	0.000	0.000
440	A	443	HIS	0	-0.002	-0.008	119.987	-0.013	-0.013	0.000	0.000	0.000	0.000
441	A	444	LYS	1	0.963	0.983	117.496	-2.800	-2.800	0.000	0.000	0.000	0.000
442	A	445	LEU	0	-0.015	0.005	120.019	-0.019	-0.019	0.000	0.000	0.000	0.000
443	A	446	GLN	0	-0.016	-0.013	122.649	-0.011	-0.011	0.000	0.000	0.000	0.000
444	A	447	ASP	-1	-0.850	-0.919	125.675	2.561	2.561	0.000	0.000	0.000	0.000
445	A	448	ALA	0	-0.001	-0.003	124.765	-0.023	-0.023	0.000	0.000	0.000	0.000
446	A	449	SER	0	-0.008	-0.006	126.299	-0.015	-0.015	0.000	0.000	0.000	0.000
447	A	450	ALA	0	0.052	0.017	127.978	-0.023	-0.023	0.000	0.000	0.000	0.000
448	A	451	GLU	-1	-0.985	-0.963	129.805	2.494	2.494	0.000	0.000	0.000	0.000
449	A	452	VAL	0	-0.007	-0.008	128.794	-0.023	-0.023	0.000	0.000	0.000	0.000
450	A	453	GLU	-1	-0.851	-0.908	131.642	2.441	2.441	0.000	0.000	0.000	0.000
451	A	454	ARG	1	0.832	0.908	131.681	-2.496	-2.496	0.000	0.000	0.000	0.000
452	A	455	LEU	0	0.021	0.001	132.297	-0.020	-0.020	0.000	0.000	0.000	0.000
453	A	456	ARG	1	0.904	0.962	129.607	-2.514	-2.514	0.000	0.000	0.000	0.000
454	A	457	ARG	1	0.766	0.878	136.071	-2.421	-2.421	0.000	0.000	0.000	0.000

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