FMO DATABASE

FMODB ID: 4L3YN

Calculation Name: 3DHU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DHU

Chain ID: A

ChEMBL ID:

UniProt ID: F9USZ1

Base Structure: X-ray

Registration Date: 2023-09-26

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	422
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8041957.893793
FMO2-HF: Nuclear repulsion	7874377.267095
FMO2-HF: Total energy	-167580.626698
FMO2-MP2: Total energy	-168074.263201

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:6:GLN)

Summations of interaction energy for fragment #1(A:6:GLN)

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.
-53.382	-50.392	26.934	-12.955	-16.968	-0.015

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.063 / q_NPA : 0.031

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	8	GLN	0	-0.032	-0.023	3.002	-3.625	-0.538	0.037	-1.407	-1.717	0.000
4	A	9	LEU	0	0.119	0.069	2.829	-0.680	0.424	0.303	-0.369	-1.038	-0.001
5	A	10	ARG	1	0.724	0.853	5.346	1.308	1.308	0.000	0.000	0.000	0.000
6	A	11	ASN	0	-0.088	-0.060	7.799	0.780	0.780	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.885	-0.935	6.535	-2.974	-2.974	0.000	0.000	0.000	0.000
8	A	13	MET	0	-0.035	-0.018	10.362	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	14	ILE	0	0.008	0.013	9.601	0.037	0.037	0.000	0.000	0.000	0.000
10	A	15	TYR	0	0.021	-0.030	13.586	0.140	0.140	0.000	0.000	0.000	0.000
11	A	16	SER	0	-0.057	-0.017	16.974	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	17	VAL	0	0.002	-0.006	18.856	0.093	0.093	0.000	0.000	0.000	0.000
13	A	18	PHE	0	0.023	0.011	22.197	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	19	VAL	0	-0.005	-0.007	24.373	0.049	0.049	0.000	0.000	0.000	0.000
15	A	20	ARG	1	0.771	0.882	26.756	0.480	0.480	0.000	0.000	0.000	0.000
16	A	21	ASN	0	0.036	0.022	28.838	0.063	0.063	0.000	0.000	0.000	0.000
17	A	22	TYR	0	-0.040	-0.033	24.798	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	23	SER	0	-0.007	-0.016	28.727	0.026	0.026	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-0.819	-0.930	32.036	-0.340	-0.340	0.000	0.000	0.000	0.000
20	A	25	ALA	0	-0.037	-0.022	34.006	0.007	0.007	0.000	0.000	0.000	0.000
21	A	26	GLY	0	0.001	0.021	31.324	0.006	0.006	0.000	0.000	0.000	0.000
22	A	27	ASN	0	-0.023	-0.016	30.395	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	28	PHE	0	0.076	0.010	24.957	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	29	ALA	0	0.020	0.016	27.748	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	30	GLY	0	-0.013	-0.002	30.114	0.006	0.006	0.000	0.000	0.000	0.000
26	A	31	VAL	0	-0.001	0.001	23.495	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	32	THR	0	0.000	-0.027	25.841	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	33	ALA	0	-0.042	-0.016	26.866	0.008	0.008	0.000	0.000	0.000	0.000
29	A	34	ASP	-1	-0.793	-0.866	26.863	-0.488	-0.488	0.000	0.000	0.000	0.000
30	A	35	LEU	0	-0.004	0.006	21.321	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	36	GLN	0	-0.035	-0.025	22.667	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	37	ARG	1	0.834	0.894	23.834	0.545	0.545	0.000	0.000	0.000	0.000
33	A	38	ILE	0	-0.015	0.008	19.469	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	39	LYS	1	0.887	0.949	15.559	0.793	0.793	0.000	0.000	0.000	0.000
35	A	40	ASP	-1	-0.840	-0.915	19.945	-0.466	-0.466	0.000	0.000	0.000	0.000
36	A	41	LEU	0	-0.084	-0.029	20.730	0.028	0.028	0.000	0.000	0.000	0.000
37	A	42	GLY	0	-0.017	-0.021	18.445	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	43	THR	0	-0.042	-0.034	15.868	-0.130	-0.130	0.000	0.000	0.000	0.000
39	A	44	ASP	-1	-0.888	-0.950	11.577	-1.084	-1.084	0.000	0.000	0.000	0.000
40	A	45	ILE	0	-0.024	-0.009	8.075	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	46	LEU	0	0.020	0.008	12.774	0.034	0.034	0.000	0.000	0.000	0.000
42	A	47	TRP	0	-0.021	-0.029	14.437	-0.073	-0.073	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.023	-0.017	16.357	0.100	0.100	0.000	0.000	0.000	0.000
44	A	49	LEU	0	-0.001	0.000	19.205	-0.052	-0.052	0.000	0.000	0.000	0.000
45	A	50	PRO	0	-0.024	-0.004	20.993	0.037	0.037	0.000	0.000	0.000	0.000
46	A	51	ILE	0	0.018	0.003	22.389	0.049	0.049	0.000	0.000	0.000	0.000
47	A	52	ASN	0	-0.030	-0.004	24.052	0.000	0.000	0.000	0.000	0.000	0.000
48	A	53	PRO	0	-0.001	-0.002	27.243	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	54	ILE	0	0.013	0.033	28.807	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	55	GLY	0	0.042	0.026	31.053	0.025	0.025	0.000	0.000	0.000	0.000
51	A	56	GLU	-1	-0.892	-0.934	33.253	-0.282	-0.282	0.000	0.000	0.000	0.000
52	A	57	VAL	0	-0.030	-0.021	36.715	0.007	0.007	0.000	0.000	0.000	0.000
53	A	58	ASN	0	-0.037	-0.027	35.075	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	59	ARG	1	0.831	0.926	34.146	0.313	0.313	0.000	0.000	0.000	0.000
55	A	60	LYS	1	0.806	0.913	30.112	0.436	0.436	0.000	0.000	0.000	0.000
56	A	61	GLY	0	0.013	0.003	33.952	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	62	THR	0	-0.071	-0.076	36.124	0.006	0.006	0.000	0.000	0.000	0.000
58	A	63	LEU	0	-0.058	-0.034	33.714	0.014	0.014	0.000	0.000	0.000	0.000
59	A	64	GLY	0	0.056	0.041	32.398	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	65	SER	0	0.044	0.021	26.498	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	66	PRO	0	0.004	-0.007	24.705	0.011	0.011	0.000	0.000	0.000	0.000
62	A	67	TYR	0	-0.058	-0.054	19.658	0.017	0.017	0.000	0.000	0.000	0.000
63	A	68	ALA	0	0.015	0.009	24.642	0.006	0.006	0.000	0.000	0.000	0.000
64	A	69	ILE	0	-0.001	0.006	23.201	0.035	0.035	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.804	0.884	27.527	0.292	0.292	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.815	-0.931	29.140	-0.333	-0.333	0.000	0.000	0.000	0.000
67	A	72	TYR	0	0.016	0.007	23.284	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.826	0.919	24.620	0.284	0.284	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.026	0.026	26.891	0.007	0.007	0.000	0.000	0.000	0.000
70	A	75	ILE	0	-0.026	-0.025	26.319	-0.039	-0.039	0.000	0.000	0.000	0.000
71	A	76	ASN	0	-0.005	-0.001	28.568	0.060	0.060	0.000	0.000	0.000	0.000
72	A	77	PRO	0	0.017	-0.005	30.368	0.000	0.000	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.793	-0.866	31.670	-0.409	-0.409	0.000	0.000	0.000	0.000
74	A	79	TYR	0	-0.042	-0.030	25.623	0.010	0.010	0.000	0.000	0.000	0.000
75	A	80	GLY	0	0.018	0.024	30.644	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	81	THR	0	-0.039	-0.055	31.917	0.007	0.007	0.000	0.000	0.000	0.000
77	A	82	LEU	0	0.062	0.013	26.392	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	83	ALA	0	-0.003	0.010	28.128	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	84	ASP	-1	-0.851	-0.901	29.164	-0.337	-0.337	0.000	0.000	0.000	0.000
80	A	85	PHE	0	0.006	0.009	20.853	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	86	LYS	1	0.888	0.923	24.071	0.342	0.342	0.000	0.000	0.000	0.000
82	A	87	ALA	0	-0.018	-0.010	24.967	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	88	LEU	0	-0.025	-0.002	21.779	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	89	THR	0	0.042	0.002	20.288	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	90	ASP	-1	-0.875	-0.906	20.576	-0.432	-0.432	0.000	0.000	0.000	0.000
86	A	91	ARG	1	0.919	0.962	22.549	0.403	0.403	0.000	0.000	0.000	0.000
87	A	92	ALA	0	0.026	0.005	18.843	0.000	0.000	0.000	0.000	0.000	0.000
88	A	93	HIS	1	0.832	0.891	15.544	0.717	0.717	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.972	-0.975	19.070	-0.311	-0.311	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.082	-0.030	20.608	0.037	0.037	0.000	0.000	0.000	0.000
91	A	96	GLY	0	0.003	0.006	16.579	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	97	MET	0	-0.086	-0.027	14.988	-0.096	-0.096	0.000	0.000	0.000	0.000
93	A	98	LYS	1	0.814	0.902	9.236	1.389	1.389	0.000	0.000	0.000	0.000
94	A	99	VAL	0	-0.010	-0.015	13.506	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	100	MET	0	-0.033	-0.007	9.483	-0.065	-0.065	0.000	0.000	0.000	0.000
96	A	101	LEU	0	0.012	0.009	14.736	0.124	0.124	0.000	0.000	0.000	0.000
97	A	102	ASP	-1	-0.680	-0.823	15.866	-1.354	-1.354	0.000	0.000	0.000	0.000
98	A	103	ILE	0	-0.043	-0.011	15.809	0.118	0.118	0.000	0.000	0.000	0.000
99	A	104	VAL	0	-0.003	-0.002	17.534	-0.056	-0.056	0.000	0.000	0.000	0.000
100	A	105	TYR	0	-0.003	-0.028	18.277	0.060	0.060	0.000	0.000	0.000	0.000
101	A	106	ASN	0	0.013	0.016	20.305	0.065	0.065	0.000	0.000	0.000	0.000
102	A	107	HIS	0	0.030	0.034	21.698	0.067	0.067	0.000	0.000	0.000	0.000
103	A	108	THR	0	0.023	0.032	24.747	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	109	SER	0	-0.024	-0.036	27.544	0.004	0.004	0.000	0.000	0.000	0.000
105	A	110	PRO	0	0.001	-0.011	30.774	0.008	0.008	0.000	0.000	0.000	0.000
106	A	111	ASP	-1	-0.761	-0.846	33.860	-0.284	-0.284	0.000	0.000	0.000	0.000
107	A	112	SER	0	0.000	-0.005	30.277	0.015	0.015	0.000	0.000	0.000	0.000
108	A	113	VAL	0	0.033	0.023	31.394	0.018	0.018	0.000	0.000	0.000	0.000
109	A	114	LEU	0	-0.007	0.002	26.741	0.018	0.018	0.000	0.000	0.000	0.000
110	A	115	ALA	0	0.016	0.016	31.211	0.018	0.018	0.000	0.000	0.000	0.000
111	A	116	THR	0	-0.089	-0.063	33.324	0.021	0.021	0.000	0.000	0.000	0.000
112	A	117	GLU	-1	-0.946	-0.975	34.259	-0.193	-0.193	0.000	0.000	0.000	0.000
113	A	118	HIS	1	0.751	0.869	31.863	0.210	0.210	0.000	0.000	0.000	0.000
114	A	119	PRO	0	0.060	0.036	32.503	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.834	-0.911	32.799	-0.179	-0.179	0.000	0.000	0.000	0.000
116	A	121	TRP	0	-0.016	-0.005	28.392	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	122	PHE	0	-0.004	0.002	28.480	-0.035	-0.035	0.000	0.000	0.000	0.000
118	A	123	TYR	0	-0.073	-0.034	25.621	0.013	0.013	0.000	0.000	0.000	0.000
119	A	124	HIS	0	-0.034	-0.034	31.039	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.848	-0.913	34.781	-0.201	-0.201	0.000	0.000	0.000	0.000
121	A	126	ALA	0	-0.035	-0.027	36.909	0.009	0.009	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.950	-0.968	40.506	-0.139	-0.139	0.000	0.000	0.000	0.000
123	A	128	GLY	0	-0.054	-0.019	39.353	0.003	0.003	0.000	0.000	0.000	0.000
124	A	129	GLN	0	-0.088	-0.040	38.449	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.044	0.027	32.778	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	131	THR	0	-0.005	-0.018	31.706	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	132	ASN	0	-0.029	-0.026	29.378	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	133	LYS	1	0.859	0.942	23.083	0.472	0.472	0.000	0.000	0.000	0.000
129	A	134	VAL	0	-0.021	0.005	25.102	0.003	0.003	0.000	0.000	0.000	0.000
130	A	135	GLY	0	0.019	0.005	28.465	0.004	0.004	0.000	0.000	0.000	0.000
131	A	136	ASP	-1	-0.857	-0.944	29.242	-0.417	-0.417	0.000	0.000	0.000	0.000
132	A	137	TRP	0	-0.014	0.012	22.061	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	138	SER	0	0.039	0.009	29.588	0.005	0.005	0.000	0.000	0.000	0.000
134	A	139	ASP	-1	-0.873	-0.943	29.946	-0.418	-0.418	0.000	0.000	0.000	0.000
135	A	140	VAL	0	-0.045	-0.014	26.545	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	141	LYS	1	0.807	0.894	29.045	0.341	0.341	0.000	0.000	0.000	0.000
137	A	142	ASP	-1	-0.763	-0.879	26.216	-0.444	-0.444	0.000	0.000	0.000	0.000
138	A	143	LEU	0	-0.014	-0.006	23.820	0.033	0.033	0.000	0.000	0.000	0.000
139	A	144	ASP	-1	-0.824	-0.917	25.199	-0.243	-0.243	0.000	0.000	0.000	0.000
140	A	145	TYR	0	-0.047	-0.059	20.955	0.017	0.017	0.000	0.000	0.000	0.000
141	A	146	GLY	0	-0.006	0.014	23.798	0.021	0.021	0.000	0.000	0.000	0.000
142	A	147	HIS	0	-0.043	-0.007	26.137	0.040	0.040	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.031	-0.019	22.200	0.000	0.000	0.000	0.000	0.000	0.000
144	A	149	GLU	-1	-0.914	-0.974	25.328	-0.125	-0.125	0.000	0.000	0.000	0.000
145	A	150	LEU	0	0.001	0.021	24.284	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	151	TRP	0	-0.039	-0.036	19.526	-0.037	-0.037	0.000	0.000	0.000	0.000
147	A	152	GLN	0	-0.004	-0.015	22.228	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	153	TYR	0	0.062	0.042	24.104	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	154	GLN	0	0.061	0.027	20.938	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	155	ILE	0	0.018	0.021	18.480	-0.074	-0.074	0.000	0.000	0.000	0.000
151	A	156	ASP	-1	-0.860	-0.931	20.367	-0.249	-0.249	0.000	0.000	0.000	0.000
152	A	157	THR	0	-0.045	-0.022	22.192	0.007	0.007	0.000	0.000	0.000	0.000
153	A	158	LEU	0	-0.004	0.010	16.112	-0.030	-0.030	0.000	0.000	0.000	0.000
154	A	159	LEU	0	-0.045	-0.015	18.367	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	160	TYR	0	-0.051	-0.013	20.210	0.032	0.032	0.000	0.000	0.000	0.000
156	A	161	TRP	0	0.025	-0.003	19.538	0.011	0.011	0.000	0.000	0.000	0.000
157	A	162	SER	0	0.049	0.027	15.174	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	163	GLN	0	-0.127	-0.044	17.783	0.060	0.060	0.000	0.000	0.000	0.000
159	A	164	PHE	0	-0.081	-0.040	19.774	0.043	0.043	0.000	0.000	0.000	0.000
160	A	165	VAL	0	-0.038	-0.026	16.161	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	166	ASP	-1	-0.719	-0.827	11.673	-0.954	-0.954	0.000	0.000	0.000	0.000
162	A	167	GLY	0	0.028	0.005	10.856	-0.263	-0.263	0.000	0.000	0.000	0.000
163	A	168	TYR	0	-0.026	-0.030	11.286	0.238	0.238	0.000	0.000	0.000	0.000
164	A	169	ARG	1	0.798	0.868	11.294	0.984	0.984	0.000	0.000	0.000	0.000
165	A	170	CYS	0	-0.077	-0.018	12.137	0.250	0.250	0.000	0.000	0.000	0.000
166	A	171	ASP	-1	-0.809	-0.927	13.917	-1.066	-1.066	0.000	0.000	0.000	0.000
167	A	172	VAL	0	-0.022	-0.013	16.747	0.061	0.061	0.000	0.000	0.000	0.000
168	A	173	ALA	0	0.039	0.026	12.866	0.088	0.088	0.000	0.000	0.000	0.000
169	A	174	PRO	0	-0.055	-0.029	13.980	0.105	0.105	0.000	0.000	0.000	0.000
170	A	175	LEU	0	-0.007	0.011	15.874	0.107	0.107	0.000	0.000	0.000	0.000
171	A	176	VAL	0	-0.025	0.001	17.088	0.088	0.088	0.000	0.000	0.000	0.000
172	A	177	PRO	0	0.025	0.013	16.506	-0.067	-0.067	0.000	0.000	0.000	0.000
173	A	178	LEU	0	0.024	0.008	10.528	-0.057	-0.057	0.000	0.000	0.000	0.000
174	A	179	ASP	-1	-0.857	-0.940	13.907	-0.171	-0.171	0.000	0.000	0.000	0.000
175	A	180	PHE	0	0.014	0.022	16.457	0.039	0.039	0.000	0.000	0.000	0.000
176	A	181	TRP	0	0.047	0.001	11.930	-0.080	-0.080	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.041	-0.014	10.473	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	183	GLU	-1	-0.781	-0.867	13.045	0.153	0.153	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.029	0.006	14.863	0.029	0.029	0.000	0.000	0.000	0.000
180	A	185	ARG	1	0.808	0.880	5.430	2.373	2.373	0.000	0.000	0.000	0.000
181	A	186	LYS	1	0.785	0.880	12.901	-0.056	-0.056	0.000	0.000	0.000	0.000
182	A	187	GLN	0	-0.064	-0.044	14.514	0.030	0.030	0.000	0.000	0.000	0.000
183	A	188	VAL	0	0.047	0.027	13.747	0.042	0.042	0.000	0.000	0.000	0.000
184	A	189	ASN	0	-0.014	-0.016	9.103	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	190	ALA	0	-0.038	-0.015	12.672	0.123	0.123	0.000	0.000	0.000	0.000
186	A	191	LYS	1	0.794	0.893	15.405	0.093	0.093	0.000	0.000	0.000	0.000
187	A	192	TYR	0	-0.025	-0.012	14.084	0.042	0.042	0.000	0.000	0.000	0.000
188	A	193	PRO	0	0.007	0.002	10.263	-0.138	-0.138	0.000	0.000	0.000	0.000
189	A	194	GLU	-1	-0.868	-0.939	7.862	-0.973	-0.973	0.000	0.000	0.000	0.000
190	A	195	THR	0	-0.042	-0.007	7.912	-0.445	-0.445	0.000	0.000	0.000	0.000
191	A	196	LEU	0	-0.022	-0.004	4.882	-0.151	-0.151	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.007	-0.014	6.683	0.603	0.603	0.000	0.000	0.000	0.000
193	A	198	LEU	0	-0.042	-0.024	6.453	-1.420	-1.420	0.000	0.000	0.000	0.000
194	A	199	ALA	0	0.032	0.012	8.018	0.719	0.719	0.000	0.000	0.000	0.000
195	A	200	GLU	-1	-0.827	-0.906	10.036	-1.449	-1.449	0.000	0.000	0.000	0.000
196	A	201	SER	0	-0.012	-0.033	11.131	0.171	0.171	0.000	0.000	0.000	0.000
197	A	202	ALA	0	0.012	-0.003	12.990	0.088	0.088	0.000	0.000	0.000	0.000
198	A	203	GLY	0	0.042	0.025	16.029	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	204	SER	0	0.004	-0.014	18.402	0.033	0.033	0.000	0.000	0.000	0.000
200	A	205	GLY	0	0.021	0.013	19.625	0.039	0.039	0.000	0.000	0.000	0.000
201	A	206	PHE	0	0.018	0.011	20.105	0.032	0.032	0.000	0.000	0.000	0.000
202	A	207	ILE	0	-0.002	0.002	15.739	0.025	0.025	0.000	0.000	0.000	0.000
203	A	208	GLU	-1	-0.907	-0.970	20.100	-0.286	-0.286	0.000	0.000	0.000	0.000
204	A	209	GLU	-1	-0.904	-0.925	23.102	-0.280	-0.280	0.000	0.000	0.000	0.000
205	A	210	LEU	0	-0.020	-0.011	20.732	0.031	0.031	0.000	0.000	0.000	0.000
206	A	211	ARG	1	0.826	0.905	16.598	0.461	0.461	0.000	0.000	0.000	0.000
207	A	212	SER	0	-0.105	-0.051	23.925	0.043	0.043	0.000	0.000	0.000	0.000
208	A	213	GLN	0	-0.074	-0.046	27.320	0.044	0.044	0.000	0.000	0.000	0.000
209	A	214	GLY	0	-0.034	-0.007	26.715	0.011	0.011	0.000	0.000	0.000	0.000
210	A	215	TYR	0	-0.018	-0.011	24.095	0.005	0.005	0.000	0.000	0.000	0.000
211	A	216	THR	0	-0.025	-0.017	18.401	0.022	0.022	0.000	0.000	0.000	0.000
212	A	217	GLY	0	0.100	0.035	18.538	-0.036	-0.036	0.000	0.000	0.000	0.000
213	A	218	LEU	0	-0.085	-0.011	12.997	0.037	0.037	0.000	0.000	0.000	0.000
214	A	219	SER	0	-0.019	-0.043	13.152	-0.129	-0.129	0.000	0.000	0.000	0.000
215	A	220	ASP	-1	-0.743	-0.841	9.352	-2.109	-2.109	0.000	0.000	0.000	0.000
216	A	221	SER	0	-0.003	-0.012	8.227	-0.518	-0.518	0.000	0.000	0.000	0.000
217	A	222	GLU	-1	-0.797	-0.855	8.591	-0.326	-0.326	0.000	0.000	0.000	0.000
218	A	223	LEU	0	0.021	0.012	8.703	0.048	0.048	0.000	0.000	0.000	0.000
219	A	224	TYR	0	-0.022	-0.032	2.835	-0.701	-0.041	0.072	-0.175	-0.556	-0.001
220	A	225	GLN	0	-0.073	-0.028	4.577	0.711	0.765	-0.001	-0.006	-0.047	0.000
221	A	226	ALA	0	-0.014	-0.006	7.049	0.625	0.625	0.000	0.000	0.000	0.000
222	A	227	PHE	0	-0.007	-0.003	5.923	0.261	0.261	0.000	0.000	0.000	0.000
223	A	228	ASP	-1	-0.807	-0.878	2.353	-7.834	-6.752	2.866	-1.433	-2.515	0.000
224	A	229	MET	0	-0.024	0.000	1.857	-16.151	-18.938	9.638	-3.227	-3.623	-0.056
225	A	230	THR	0	-0.007	-0.013	4.575	1.427	1.520	-0.001	-0.025	-0.067	0.000
226	A	231	TYR	0	0.091	0.051	7.751	0.069	0.069	0.000	0.000	0.000	0.000
227	A	232	ASP	-1	-0.775	-0.876	11.179	-1.583	-1.583	0.000	0.000	0.000	0.000
228	A	233	TYR	0	-0.020	-0.015	13.100	0.268	0.268	0.000	0.000	0.000	0.000
229	A	234	ASP	-1	-0.800	-0.886	13.004	-1.304	-1.304	0.000	0.000	0.000	0.000
230	A	235	VAL	0	-0.008	-0.005	14.699	0.155	0.155	0.000	0.000	0.000	0.000
231	A	236	PHE	0	-0.028	-0.018	17.022	0.104	0.104	0.000	0.000	0.000	0.000
232	A	237	GLY	0	0.008	0.008	18.668	0.065	0.065	0.000	0.000	0.000	0.000
233	A	238	ASP	-1	-0.695	-0.825	21.079	-0.398	-0.398	0.000	0.000	0.000	0.000
234	A	239	PHE	0	-0.030	0.008	19.809	0.042	0.042	0.000	0.000	0.000	0.000
235	A	240	LYS	1	0.928	0.979	21.847	0.747	0.747	0.000	0.000	0.000	0.000
236	A	241	ASP	-1	-0.807	-0.878	24.526	-0.379	-0.379	0.000	0.000	0.000	0.000
237	A	242	TYR	0	-0.017	-0.009	24.465	0.039	0.039	0.000	0.000	0.000	0.000
238	A	243	TRP	0	-0.076	-0.035	25.467	0.027	0.027	0.000	0.000	0.000	0.000
239	A	244	GLN	0	-0.028	-0.036	27.320	0.025	0.025	0.000	0.000	0.000	0.000
240	A	245	GLY	0	-0.019	0.008	29.786	0.024	0.024	0.000	0.000	0.000	0.000
241	A	246	ARG	1	0.806	0.874	28.673	0.386	0.386	0.000	0.000	0.000	0.000
242	A	247	SER	0	-0.027	-0.018	25.491	0.021	0.021	0.000	0.000	0.000	0.000
243	A	248	THR	0	-0.021	-0.037	27.949	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	249	VAL	0	0.011	0.010	25.308	-0.026	-0.026	0.000	0.000	0.000	0.000
245	A	250	GLU	-1	-0.836	-0.911	24.759	-0.234	-0.234	0.000	0.000	0.000	0.000
246	A	251	ARG	1	0.812	0.881	24.249	0.360	0.360	0.000	0.000	0.000	0.000
247	A	252	TYR	0	0.060	0.032	18.148	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	253	VAL	0	0.019	0.002	20.353	-0.050	-0.050	0.000	0.000	0.000	0.000
249	A	254	ASP	-1	-0.814	-0.861	20.037	-0.209	-0.209	0.000	0.000	0.000	0.000
250	A	255	LEU	0	-0.007	-0.009	19.340	0.010	0.010	0.000	0.000	0.000	0.000
251	A	256	LEU	0	0.001	0.008	15.291	-0.052	-0.052	0.000	0.000	0.000	0.000
252	A	257	GLN	0	-0.081	-0.046	15.370	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	258	ARG	1	0.779	0.848	16.152	0.240	0.240	0.000	0.000	0.000	0.000
254	A	259	GLN	0	0.003	0.009	11.774	0.081	0.081	0.000	0.000	0.000	0.000
255	A	260	ASP	-1	-0.793	-0.840	11.474	-0.481	-0.481	0.000	0.000	0.000	0.000
256	A	261	ALA	0	-0.011	0.000	11.301	0.187	0.187	0.000	0.000	0.000	0.000
257	A	262	THR	0	-0.063	-0.034	11.826	0.155	0.155	0.000	0.000	0.000	0.000
258	A	263	PHE	0	-0.013	-0.014	6.512	-0.244	-0.244	0.000	0.000	0.000	0.000
259	A	264	PRO	0	0.034	0.021	5.014	0.314	0.314	0.000	0.000	0.000	0.000
260	A	265	GLY	0	0.048	0.025	6.342	-0.355	-0.355	0.000	0.000	0.000	0.000
261	A	266	ASN	0	-0.065	-0.049	1.754	-17.905	-21.642	12.601	-4.687	-4.177	0.050
262	A	267	TYR	0	-0.045	-0.042	2.787	-5.949	-3.392	0.860	-1.315	-2.102	-0.005
263	A	268	VAL	0	-0.004	-0.003	2.406	0.535	1.321	0.560	-0.309	-1.037	-0.002
264	A	269	LYS	1	0.819	0.929	4.823	1.313	1.404	-0.001	-0.002	-0.089	0.000
265	A	270	MET	0	0.006	0.018	7.716	0.159	0.159	0.000	0.000	0.000	0.000
266	A	271	ARG	1	0.781	0.880	9.911	2.064	2.064	0.000	0.000	0.000	0.000
267	A	272	PHE	0	-0.035	-0.035	13.057	0.022	0.022	0.000	0.000	0.000	0.000
268	A	273	LEU	0	-0.018	-0.018	16.363	0.092	0.092	0.000	0.000	0.000	0.000
269	A	274	GLU	-1	-0.754	-0.859	19.744	-0.630	-0.630	0.000	0.000	0.000	0.000
270	A	275	ASN	0	0.017	-0.003	17.386	-0.030	-0.030	0.000	0.000	0.000	0.000
271	A	276	HIS	1	0.873	0.926	18.520	1.040	1.040	0.000	0.000	0.000	0.000
272	A	277	ASP	-1	-0.805	-0.876	21.293	-0.752	-0.752	0.000	0.000	0.000	0.000
273	A	278	ASN	0	-0.085	-0.061	20.819	0.073	0.073	0.000	0.000	0.000	0.000
274	A	279	ALA	0	0.055	0.033	23.632	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	280	ARG	1	0.782	0.873	24.805	0.561	0.561	0.000	0.000	0.000	0.000
276	A	281	MET	0	0.047	0.021	23.730	0.010	0.010	0.000	0.000	0.000	0.000
277	A	282	MET	0	-0.051	-0.010	25.429	0.021	0.021	0.000	0.000	0.000	0.000
278	A	283	SER	0	-0.031	-0.030	28.120	0.027	0.027	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.022	-0.002	24.155	0.027	0.027	0.000	0.000	0.000	0.000
280	A	285	MET	0	-0.089	-0.011	24.526	0.025	0.025	0.000	0.000	0.000	0.000
281	A	286	HIS	0	0.020	-0.001	29.937	0.003	0.003	0.000	0.000	0.000	0.000
282	A	287	SER	0	-0.039	-0.043	32.145	0.022	0.022	0.000	0.000	0.000	0.000
283	A	288	LYS	1	0.936	0.938	30.008	0.338	0.338	0.000	0.000	0.000	0.000
284	A	289	ALA	0	0.026	0.023	29.548	-0.020	-0.020	0.000	0.000	0.000	0.000
285	A	290	GLU	-1	-0.741	-0.848	28.828	-0.367	-0.367	0.000	0.000	0.000	0.000
286	A	291	ALA	0	0.056	0.025	26.238	-0.035	-0.035	0.000	0.000	0.000	0.000
287	A	292	VAL	0	-0.002	0.004	24.834	-0.052	-0.052	0.000	0.000	0.000	0.000
288	A	293	ASN	0	-0.023	-0.006	24.192	-0.029	-0.029	0.000	0.000	0.000	0.000
289	A	294	ASN	0	0.010	-0.025	22.615	-0.054	-0.054	0.000	0.000	0.000	0.000
290	A	295	LEU	0	0.014	0.005	20.557	-0.084	-0.084	0.000	0.000	0.000	0.000
291	A	296	THR	0	0.007	-0.026	19.194	-0.075	-0.075	0.000	0.000	0.000	0.000
292	A	297	TRP	0	-0.013	-0.012	18.631	-0.021	-0.021	0.000	0.000	0.000	0.000
293	A	298	ILE	0	-0.017	0.009	15.851	-0.050	-0.050	0.000	0.000	0.000	0.000
294	A	299	PHE	0	0.018	0.009	14.372	-0.203	-0.203	0.000	0.000	0.000	0.000
295	A	300	MET	0	-0.023	-0.009	14.114	-0.029	-0.029	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.023	0.019	13.630	0.128	0.128	0.000	0.000	0.000	0.000
297	A	302	ARG	1	0.765	0.855	8.371	-0.087	-0.087	0.000	0.000	0.000	0.000
298	A	303	GLY	0	0.003	0.003	7.690	-0.233	-0.233	0.000	0.000	0.000	0.000
299	A	304	ILE	0	0.001	0.007	7.856	0.300	0.300	0.000	0.000	0.000	0.000
300	A	305	PRO	0	-0.011	0.008	9.658	0.017	0.017	0.000	0.000	0.000	0.000
301	A	306	LEU	0	0.010	-0.003	13.468	-0.100	-0.100	0.000	0.000	0.000	0.000
302	A	307	ILE	0	-0.050	-0.026	15.306	0.168	0.168	0.000	0.000	0.000	0.000
303	A	308	TYR	0	0.034	0.010	18.846	-0.038	-0.038	0.000	0.000	0.000	0.000
304	A	309	ASN	0	0.060	0.026	20.827	0.086	0.086	0.000	0.000	0.000	0.000
305	A	310	GLY	0	0.047	0.022	23.850	0.028	0.028	0.000	0.000	0.000	0.000
306	A	311	GLN	0	0.029	0.026	20.030	0.001	0.001	0.000	0.000	0.000	0.000
307	A	312	GLU	-1	-0.703	-0.831	23.816	-0.638	-0.638	0.000	0.000	0.000	0.000
308	A	313	PHE	0	-0.045	-0.031	25.574	0.047	0.047	0.000	0.000	0.000	0.000
309	A	314	LEU	0	-0.039	-0.040	27.969	0.038	0.038	0.000	0.000	0.000	0.000
310	A	315	ALA	0	-0.007	0.009	27.834	0.030	0.030	0.000	0.000	0.000	0.000
311	A	316	GLU	-1	-0.892	-0.951	29.137	-0.364	-0.364	0.000	0.000	0.000	0.000
312	A	317	HIS	0	-0.056	-0.043	30.979	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	318	GLN	0	-0.022	-0.006	25.669	-0.013	-0.013	0.000	0.000	0.000	0.000
314	A	319	PRO	0	-0.064	-0.029	27.099	0.016	0.016	0.000	0.000	0.000	0.000
315	A	320	SER	0	0.004	-0.006	28.344	-0.038	-0.038	0.000	0.000	0.000	0.000
316	A	321	LEU	0	0.014	-0.003	24.764	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	322	PHE	0	-0.007	-0.007	28.546	0.000	0.000	0.000	0.000	0.000	0.000
318	A	323	ASP	-1	-0.789	-0.874	31.886	-0.319	-0.319	0.000	0.000	0.000	0.000
319	A	324	ARG	1	0.809	0.897	32.571	0.351	0.351	0.000	0.000	0.000	0.000
320	A	325	ASP	-1	-0.825	-0.897	32.080	-0.388	-0.388	0.000	0.000	0.000	0.000
321	A	326	THR	0	-0.044	-0.012	32.230	-0.030	-0.030	0.000	0.000	0.000	0.000
322	A	327	MET	0	-0.008	0.014	26.717	0.007	0.007	0.000	0.000	0.000	0.000
323	A	328	VAL	0	-0.054	-0.028	31.741	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	329	ALA	0	0.014	-0.002	33.376	0.008	0.008	0.000	0.000	0.000	0.000
325	A	330	ASP	-1	-0.750	-0.848	30.719	-0.440	-0.440	0.000	0.000	0.000	0.000
326	A	331	ARG	1	0.880	0.944	30.314	0.404	0.404	0.000	0.000	0.000	0.000
327	A	332	HIS	1	0.804	0.891	32.616	0.401	0.401	0.000	0.000	0.000	0.000
328	A	333	GLY	0	-0.014	-0.006	33.387	0.019	0.019	0.000	0.000	0.000	0.000
329	A	334	ASP	-1	-0.822	-0.899	28.790	-0.452	-0.452	0.000	0.000	0.000	0.000
330	A	335	VAL	0	-0.056	-0.020	25.726	0.033	0.033	0.000	0.000	0.000	0.000
331	A	336	THR	0	0.057	0.016	24.903	-0.046	-0.046	0.000	0.000	0.000	0.000
332	A	337	PRO	0	0.002	0.002	24.544	-0.024	-0.024	0.000	0.000	0.000	0.000
333	A	338	LEU	0	-0.052	-0.006	23.824	0.010	0.010	0.000	0.000	0.000	0.000
334	A	339	ILE	0	0.035	0.016	19.708	-0.018	-0.018	0.000	0.000	0.000	0.000
335	A	340	GLN	0	0.002	-0.007	20.226	-0.018	-0.018	0.000	0.000	0.000	0.000
336	A	341	LYS	1	0.780	0.888	20.872	0.290	0.290	0.000	0.000	0.000	0.000
337	A	342	LEU	0	0.001	-0.001	18.974	0.020	0.020	0.000	0.000	0.000	0.000
338	A	343	VAL	0	0.045	0.026	15.688	-0.041	-0.041	0.000	0.000	0.000	0.000
339	A	344	THR	0	-0.081	-0.049	16.538	0.027	0.027	0.000	0.000	0.000	0.000
340	A	345	ILE	0	-0.052	-0.023	18.083	0.065	0.065	0.000	0.000	0.000	0.000
341	A	346	LYS	1	0.809	0.915	10.783	1.672	1.672	0.000	0.000	0.000	0.000
342	A	347	GLN	0	0.050	0.026	12.633	0.071	0.071	0.000	0.000	0.000	0.000
343	A	348	LEU	0	-0.031	0.003	13.239	0.158	0.158	0.000	0.000	0.000	0.000
344	A	349	PRO	0	-0.010	-0.032	11.718	-0.036	-0.036	0.000	0.000	0.000	0.000
345	A	350	LEU	0	-0.013	-0.004	12.014	0.115	0.115	0.000	0.000	0.000	0.000
346	A	351	LEU	0	0.023	0.026	11.612	0.113	0.113	0.000	0.000	0.000	0.000
347	A	352	ARG	1	0.893	0.938	6.612	-0.798	-0.798	0.000	0.000	0.000	0.000
348	A	353	ALA	0	-0.064	-0.015	9.020	0.480	0.480	0.000	0.000	0.000	0.000
349	A	354	ALA	0	0.014	0.004	10.858	-0.079	-0.079	0.000	0.000	0.000	0.000
350	A	355	ASP	-1	-0.849	-0.907	12.012	0.196	0.196	0.000	0.000	0.000	0.000
351	A	356	TYR	0	0.025	0.014	13.052	-0.115	-0.115	0.000	0.000	0.000	0.000
352	A	357	GLN	0	-0.049	-0.027	15.046	-0.022	-0.022	0.000	0.000	0.000	0.000
353	A	358	LEU	0	0.033	0.022	16.250	-0.060	-0.060	0.000	0.000	0.000	0.000
354	A	359	ALA	0	-0.010	-0.004	19.588	0.047	0.047	0.000	0.000	0.000	0.000
355	A	360	VAL	0	0.034	0.028	23.414	-0.040	-0.040	0.000	0.000	0.000	0.000
356	A	361	VAL	0	-0.057	-0.032	26.557	0.035	0.035	0.000	0.000	0.000	0.000
357	A	362	GLU	-1	-0.741	-0.878	29.379	-0.099	-0.099	0.000	0.000	0.000	0.000
358	A	363	GLU	-1	-0.855	-0.919	31.741	-0.169	-0.169	0.000	0.000	0.000	0.000
359	A	364	GLY	0	0.041	0.034	29.920	-0.015	-0.015	0.000	0.000	0.000	0.000
360	A	365	ILE	0	-0.042	-0.018	27.183	-0.032	-0.032	0.000	0.000	0.000	0.000
361	A	366	VAL	0	0.018	0.017	21.576	0.021	0.021	0.000	0.000	0.000	0.000
362	A	367	LYS	1	0.912	0.954	23.399	0.076	0.076	0.000	0.000	0.000	0.000
363	A	368	ILE	0	0.049	0.039	16.606	0.030	0.030	0.000	0.000	0.000	0.000
364	A	369	THR	0	-0.082	-0.045	18.484	0.061	0.061	0.000	0.000	0.000	0.000
365	A	370	TYR	0	0.016	0.010	11.601	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	371	ARG	1	0.862	0.916	16.345	-0.293	-0.293	0.000	0.000	0.000	0.000
367	A	372	ALA	0	0.027	-0.002	15.137	0.125	0.125	0.000	0.000	0.000	0.000
368	A	373	ALA	0	-0.022	-0.014	17.176	-0.071	-0.071	0.000	0.000	0.000	0.000
369	A	374	GLY	0	0.040	0.037	19.172	-0.029	-0.029	0.000	0.000	0.000	0.000
370	A	375	GLU	-1	-0.855	-0.881	19.981	0.085	0.085	0.000	0.000	0.000	0.000
371	A	376	ALA	0	0.002	-0.006	19.803	0.057	0.057	0.000	0.000	0.000	0.000
372	A	377	LEU	0	0.012	0.012	17.223	-0.021	-0.021	0.000	0.000	0.000	0.000
373	A	378	THR	0	-0.054	-0.020	19.523	0.010	0.010	0.000	0.000	0.000	0.000
374	A	379	ALA	0	0.033	0.010	20.325	-0.009	-0.009	0.000	0.000	0.000	0.000
375	A	380	TRP	0	0.007	0.007	22.253	-0.010	-0.010	0.000	0.000	0.000	0.000
376	A	381	ILE	0	0.028	-0.001	20.459	-0.012	-0.012	0.000	0.000	0.000	0.000
377	A	382	PRO	0	-0.004	0.022	24.994	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	383	LEU	0	-0.010	-0.013	22.830	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	384	LYS	1	0.811	0.915	26.984	0.346	0.346	0.000	0.000	0.000	0.000
380	A	385	GLY	0	-0.004	0.012	30.395	0.018	0.018	0.000	0.000	0.000	0.000
381	A	386	GLN	0	-0.029	-0.028	29.732	0.001	0.001	0.000	0.000	0.000	0.000
382	A	387	VAL	0	-0.002	0.001	33.050	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	388	THR	0	-0.031	-0.033	33.635	0.016	0.016	0.000	0.000	0.000	0.000
384	A	389	ALA	0	-0.014	0.002	35.015	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	390	VAL	0	0.016	0.003	30.049	0.004	0.004	0.000	0.000	0.000	0.000
386	A	391	ALA	0	-0.024	-0.020	31.960	0.013	0.013	0.000	0.000	0.000	0.000
387	A	392	THR	0	-0.024	-0.021	29.931	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	393	LYS	1	0.914	0.944	29.256	-0.052	-0.052	0.000	0.000	0.000	0.000
389	A	394	LEU	0	-0.017	0.021	27.786	0.018	0.018	0.000	0.000	0.000	0.000
390	A	395	ALA	0	0.020	0.014	31.495	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	396	ALA	0	0.019	0.008	34.708	-0.009	-0.009	0.000	0.000	0.000	0.000
392	A	397	GLY	0	-0.006	0.002	36.981	0.009	0.009	0.000	0.000	0.000	0.000
393	A	398	SER	0	-0.036	-0.041	35.471	-0.010	-0.010	0.000	0.000	0.000	0.000
394	A	399	TYR	0	-0.076	-0.061	29.557	0.018	0.018	0.000	0.000	0.000	0.000
395	A	400	GLN	0	-0.043	-0.027	27.040	0.008	0.008	0.000	0.000	0.000	0.000
396	A	401	ASN	0	0.028	0.018	26.826	-0.015	-0.015	0.000	0.000	0.000	0.000
397	A	402	LEU	0	0.026	-0.009	21.550	-0.010	-0.010	0.000	0.000	0.000	0.000
398	A	403	LEU	0	-0.002	0.007	23.490	-0.028	-0.028	0.000	0.000	0.000	0.000
399	A	404	THR	0	-0.016	-0.030	25.406	-0.012	-0.012	0.000	0.000	0.000	0.000
400	A	405	ASP	-1	-0.822	-0.880	26.905	-0.217	-0.217	0.000	0.000	0.000	0.000
401	A	406	GLY	0	0.016	0.021	29.544	0.018	0.018	0.000	0.000	0.000	0.000
402	A	407	PRO	0	-0.029	-0.016	31.950	0.000	0.000	0.000	0.000	0.000	0.000
403	A	408	THR	0	0.001	-0.006	30.989	-0.018	-0.018	0.000	0.000	0.000	0.000
404	A	409	GLU	-1	-0.841	-0.897	33.633	-0.052	-0.052	0.000	0.000	0.000	0.000
405	A	410	VAL	0	-0.042	-0.005	32.364	-0.007	-0.007	0.000	0.000	0.000	0.000
406	A	411	VAL	0	0.003	-0.019	35.408	0.010	0.010	0.000	0.000	0.000	0.000
407	A	412	ASP	-1	-0.912	-0.952	38.178	-0.017	-0.017	0.000	0.000	0.000	0.000
408	A	413	GLY	0	-0.027	-0.004	35.434	0.000	0.000	0.000	0.000	0.000	0.000
409	A	414	LYS	1	0.798	0.882	34.574	0.060	0.060	0.000	0.000	0.000	0.000
410	A	415	LEU	0	0.052	0.035	30.172	0.007	0.007	0.000	0.000	0.000	0.000
411	A	416	THR	0	-0.011	0.000	33.938	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	417	VAL	0	-0.029	-0.012	29.650	-0.007	-0.007	0.000	0.000	0.000	0.000
413	A	418	ASP	-1	-0.869	-0.944	32.306	-0.168	-0.168	0.000	0.000	0.000	0.000
414	A	419	GLY	0	0.042	0.034	32.626	-0.009	-0.009	0.000	0.000	0.000	0.000
415	A	420	GLN	0	-0.096	-0.065	29.205	-0.040	-0.040	0.000	0.000	0.000	0.000
416	A	421	PRO	0	0.005	-0.003	24.546	0.024	0.024	0.000	0.000	0.000	0.000
417	A	422	VAL	0	-0.021	0.004	26.265	0.014	0.014	0.000	0.000	0.000	0.000
418	A	423	LEU	0	-0.004	-0.002	20.788	0.000	0.000	0.000	0.000	0.000	0.000
419	A	424	ILE	0	0.029	0.017	23.914	0.014	0.014	0.000	0.000	0.000	0.000
420	A	425	LYS	1	0.828	0.895	19.861	-0.058	-0.058	0.000	0.000	0.000	0.000
421	A	426	TYR	0	-0.068	-0.046	23.511	0.018	0.018	0.000	0.000	0.000	0.000
422	A	427	VAL	0	-0.012	-0.028	23.904	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)