FMO DATABASE

FMODB ID: QY75Y

Calculation Name: 3WJ9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WJ9

Chain ID: A

ChEMBL ID:

UniProt ID: O74965

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	403
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6845816.296991
FMO2-HF: Nuclear repulsion	6688653.326887
FMO2-HF: Total energy	-157162.970104
FMO2-MP2: Total energy	-157624.128032

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:3:GLN)

Summations of interaction energy for fragment #1(A:3: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.
-22.427	-17.533	0.173	-2.082	-2.983	0.004

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.018

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	5	SER	0	-0.002	-0.015	3.366	1.773	3.800	0.020	-0.952	-1.095	-0.001
4	A	6	GLN	0	-0.048	-0.042	5.349	0.084	0.084	0.000	0.000	0.000	0.000
5	A	7	PHE	0	0.012	0.019	7.303	0.640	0.640	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.001	0.010	10.772	-0.220	-0.220	0.000	0.000	0.000	0.000
7	A	9	TYR	0	0.019	0.004	13.803	0.010	0.010	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.915	0.961	17.353	-0.344	-0.344	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.011	-0.003	20.792	0.001	0.001	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.006	-0.014	23.871	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.973	0.991	25.241	0.066	0.066	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.013	-0.009	21.523	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	15	ILE	0	-0.025	-0.018	18.828	0.054	0.054	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.028	0.022	16.840	-0.053	-0.053	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.018	0.005	11.317	0.111	0.111	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.046	0.075	11.633	-0.223	-0.223	0.000	0.000	0.000	0.000
17	A	19	ASN	0	0.039	0.005	7.300	0.655	0.655	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.052	0.021	8.793	-0.296	-0.296	0.000	0.000	0.000	0.000
19	A	21	SER	0	-0.035	-0.013	5.644	-0.355	-0.355	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.959	-1.003	6.814	-3.293	-3.293	0.000	0.000	0.000	0.000
21	A	23	ASN	0	-0.007	0.008	9.498	0.225	0.225	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.005	-0.011	11.719	0.200	0.200	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.057	0.048	11.777	0.179	0.179	0.000	0.000	0.000	0.000
24	A	26	SER	0	-0.033	-0.079	11.410	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	27	PRO	0	-0.041	-0.015	9.744	-0.172	-0.172	0.000	0.000	0.000	0.000
26	A	28	PRO	0	0.041	0.004	11.028	0.185	0.185	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.871	0.934	13.732	0.610	0.610	0.000	0.000	0.000	0.000
28	A	30	PHE	0	-0.015	0.013	14.513	0.136	0.136	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.931	-0.963	16.397	-0.168	-0.168	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.064	-0.020	19.994	0.058	0.058	0.000	0.000	0.000	0.000
31	A	33	ILE	0	-0.036	-0.028	22.067	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	34	SER	0	0.059	0.020	25.265	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.925	-0.934	28.787	0.109	0.109	0.000	0.000	0.000	0.000
34	A	36	PRO	0	0.055	0.035	27.203	0.007	0.007	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.005	-0.007	23.288	0.022	0.022	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.868	0.925	25.265	-0.245	-0.245	0.000	0.000	0.000	0.000
37	A	39	ASN	0	-0.030	-0.032	23.441	0.026	0.026	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.002	0.002	18.387	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	41	CYS	0	-0.031	0.019	17.417	0.022	0.022	0.000	0.000	0.000	0.000
40	A	42	TYR	0	0.065	0.018	10.599	0.064	0.064	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.009	0.011	12.362	0.002	0.002	0.000	0.000	0.000	0.000
42	A	44	PRO	0	0.056	0.035	12.319	0.367	0.367	0.000	0.000	0.000	0.000
43	A	45	ASN	0	0.030	0.008	9.514	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	46	GLY	0	-0.001	-0.001	8.118	1.181	1.181	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.909	0.939	7.651	-2.780	-2.780	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.010	0.015	9.138	-0.460	-0.460	0.000	0.000	0.000	0.000
47	A	49	PHE	0	0.027	0.010	12.391	0.165	0.165	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.022	0.025	14.472	-0.143	-0.143	0.000	0.000	0.000	0.000
49	A	51	TYR	0	0.013	0.015	18.258	0.008	0.008	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.012	0.006	20.962	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	53	THR	0	0.007	0.015	24.729	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	54	ALA	0	-0.022	-0.019	27.405	0.014	0.014	0.000	0.000	0.000	0.000
53	A	55	THR	0	0.007	-0.018	30.225	0.005	0.005	0.000	0.000	0.000	0.000
54	A	56	GLN	0	-0.024	-0.008	26.649	0.005	0.005	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.013	0.013	22.560	0.016	0.016	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.025	-0.002	19.189	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	59	ILE	0	0.025	0.014	16.109	0.062	0.062	0.000	0.000	0.000	0.000
58	A	60	ASN	0	0.014	-0.011	14.341	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.783	-0.910	9.249	0.738	0.738	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.058	-0.019	7.831	-0.247	-0.247	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.875	-0.923	3.848	-0.297	0.089	0.010	-0.142	-0.254	-0.001
62	A	64	SER	0	-0.020	-0.019	7.006	-0.544	-0.544	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.017	0.001	10.329	-0.061	-0.061	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.012	0.008	12.730	0.057	0.057	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.925	0.954	14.776	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.066	-0.022	13.376	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	69	THR	0	-0.039	-0.053	17.803	-0.041	-0.041	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.023	-0.024	20.783	0.013	0.013	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.015	0.013	22.977	0.005	0.005	0.000	0.000	0.000	0.000
70	A	72	PRO	0	-0.010	0.013	26.153	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.018	-0.016	27.560	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.083	0.041	29.254	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	75	ASN	0	-0.089	-0.052	31.918	0.002	0.002	0.000	0.000	0.000	0.000
74	A	76	THR	0	0.042	0.020	27.694	0.006	0.006	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.044	-0.019	29.251	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.909	-0.950	26.102	0.455	0.455	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.010	-0.019	21.807	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.028	0.008	21.013	0.024	0.024	0.000	0.000	0.000	0.000
79	A	81	PHE	0	-0.007	0.014	16.748	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.056	-0.062	19.022	0.001	0.001	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.009	-0.007	17.419	0.128	0.128	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.022	-0.016	15.104	0.259	0.259	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.057	-0.031	15.383	0.064	0.064	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.931	0.973	16.393	-1.013	-1.013	0.000	0.000	0.000	0.000
85	A	87	TYR	0	0.006	-0.003	19.040	-0.108	-0.108	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.005	0.004	19.527	0.082	0.082	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.034	-0.016	22.051	-0.073	-0.073	0.000	0.000	0.000	0.000
88	A	90	THR	0	0.024	0.012	24.732	0.021	0.021	0.000	0.000	0.000	0.000
89	A	91	TRP	0	-0.004	0.008	27.153	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.886	-0.951	29.993	0.262	0.262	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.927	0.948	32.731	-0.211	-0.211	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.042	-0.023	35.920	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.018	-0.014	38.541	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.861	0.932	41.711	-0.171	-0.171	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.876	-0.940	41.555	0.174	0.174	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.022	0.007	44.981	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.812	-0.854	47.808	0.138	0.138	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.051	0.023	48.189	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	101	THR	0	-0.098	-0.105	44.071	0.007	0.007	0.000	0.000	0.000	0.000
100	A	102	PRO	0	-0.092	-0.056	42.278	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	LYS	1	1.006	1.006	39.189	-0.178	-0.178	0.000	0.000	0.000	0.000
102	A	104	GLN	0	0.024	0.004	35.961	0.016	0.016	0.000	0.000	0.000	0.000
103	A	105	ASN	0	0.026	0.029	34.962	0.008	0.008	0.000	0.000	0.000	0.000
104	A	106	MET	0	0.040	0.045	28.963	0.004	0.004	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.889	0.939	29.883	-0.299	-0.299	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.010	0.005	25.644	0.030	0.030	0.000	0.000	0.000	0.000
107	A	109	TRP	0	0.030	-0.025	24.294	-0.053	-0.053	0.000	0.000	0.000	0.000
108	A	110	ASN	0	0.034	0.019	22.253	0.094	0.094	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.008	-0.013	17.894	-0.067	-0.067	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.901	-0.914	18.371	0.576	0.576	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.021	-0.018	19.982	-0.051	-0.051	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.028	0.014	23.290	-0.040	-0.040	0.000	0.000	0.000	0.000
113	A	115	GLN	0	-0.034	-0.005	24.749	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.025	-0.016	27.396	0.036	0.036	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.034	-0.007	27.153	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	118	PHE	0	0.000	-0.010	29.941	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	119	SER	0	-0.021	-0.024	31.375	0.001	0.001	0.000	0.000	0.000	0.000
118	A	120	PHE	0	0.011	0.019	31.694	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.042	-0.022	35.341	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	122	GLN	0	-0.104	-0.060	34.149	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	123	ARG	1	1.003	0.968	37.040	-0.210	-0.210	0.000	0.000	0.000	0.000
122	A	124	ASN	0	0.057	0.056	34.845	0.001	0.001	0.000	0.000	0.000	0.000
123	A	125	GLN	0	0.038	0.017	31.464	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	126	THR	0	0.031	0.009	31.197	0.024	0.024	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.006	0.003	30.273	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	128	TRP	0	-0.062	-0.022	25.120	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	129	ASN	0	0.011	0.019	23.882	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.002	0.001	27.071	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	131	GLN	0	0.009	0.018	25.770	0.072	0.072	0.000	0.000	0.000	0.000
130	A	132	TYR	0	0.019	-0.014	22.677	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	133	THR	0	-0.005	-0.019	24.194	0.005	0.005	0.000	0.000	0.000	0.000
132	A	134	CYS	0	0.029	-0.003	19.649	0.055	0.055	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.802	-0.800	19.218	0.835	0.835	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.730	-0.823	19.082	1.057	1.057	0.000	0.000	0.000	0.000
135	A	137	SER	0	-0.004	0.000	22.028	-0.066	-0.066	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.021	-0.011	25.379	-0.065	-0.065	0.000	0.000	0.000	0.000
137	A	139	ALA	0	0.014	0.010	26.475	0.045	0.045	0.000	0.000	0.000	0.000
138	A	140	ALA	0	-0.007	-0.008	28.334	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.982	0.989	30.690	-0.294	-0.294	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.007	-0.006	33.344	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.051	-0.011	36.070	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	144	THR	0	0.063	0.022	39.695	0.001	0.001	0.000	0.000	0.000	0.000
143	A	145	ASN	0	-0.077	-0.029	42.715	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.814	-0.924	40.691	0.245	0.245	0.000	0.000	0.000	0.000
145	A	147	VAL	0	0.038	0.027	34.962	0.010	0.010	0.000	0.000	0.000	0.000
146	A	148	HIS	0	-0.095	-0.039	35.910	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	PHE	0	0.051	0.011	31.863	0.024	0.024	0.000	0.000	0.000	0.000
148	A	150	TYR	0	-0.037	-0.029	30.823	-0.028	-0.028	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.854	-0.937	29.772	0.417	0.417	0.000	0.000	0.000	0.000
150	A	152	THR	0	-0.108	-0.112	24.474	-0.032	-0.032	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.036	0.025	26.891	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	154	ASN	0	-0.016	-0.017	27.725	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	155	MET	0	0.046	0.039	26.943	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	156	SER	0	-0.013	-0.009	31.908	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.917	0.970	34.406	-0.338	-0.338	0.000	0.000	0.000	0.000
156	A	158	GLY	0	-0.002	0.005	35.820	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	159	PRO	0	-0.063	-0.042	35.929	0.014	0.014	0.000	0.000	0.000	0.000
158	A	160	ILE	0	-0.007	0.016	33.588	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.020	-0.013	35.830	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.929	0.974	37.254	-0.248	-0.248	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.015	0.004	37.445	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.942	0.965	40.178	-0.242	-0.242	0.000	0.000	0.000	0.000
163	A	165	VAL	0	-0.030	-0.010	41.453	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.862	-0.925	43.603	0.197	0.197	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.002	-0.016	45.327	0.001	0.001	0.000	0.000	0.000	0.000
166	A	168	ILE	0	-0.063	-0.039	38.404	0.002	0.002	0.000	0.000	0.000	0.000
167	A	169	SER	0	-0.036	-0.013	39.378	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.876	-0.922	34.971	0.329	0.329	0.000	0.000	0.000	0.000
169	A	171	PHE	0	-0.048	-0.050	31.149	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.025	-0.011	29.475	0.016	0.016	0.000	0.000	0.000	0.000
171	A	173	LEU	0	0.000	-0.008	27.057	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	174	SER	0	-0.026	0.023	27.268	0.031	0.031	0.000	0.000	0.000	0.000
173	A	175	PRO	0	0.001	-0.010	21.848	0.007	0.007	0.000	0.000	0.000	0.000
174	A	176	GLY	0	0.047	0.024	22.335	0.069	0.069	0.000	0.000	0.000	0.000
175	A	177	GLN	0	-0.033	-0.009	21.554	-0.032	-0.032	0.000	0.000	0.000	0.000
176	A	178	ASN	0	-0.028	-0.015	24.500	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	179	HIS	1	0.875	0.924	25.340	-0.624	-0.624	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.040	0.018	28.669	-0.039	-0.039	0.000	0.000	0.000	0.000
179	A	181	VAL	0	-0.011	-0.018	30.111	0.030	0.030	0.000	0.000	0.000	0.000
180	A	182	ALA	0	0.013	0.012	32.546	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.023	-0.020	33.981	0.012	0.012	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.051	0.011	36.758	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	185	ILE	0	-0.057	-0.022	39.238	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	186	PRO	0	0.071	0.034	42.527	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.927	-0.961	44.297	0.170	0.170	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.981	0.999	47.711	-0.174	-0.174	0.000	0.000	0.000	0.000
187	A	189	LYS	1	0.979	0.976	50.803	-0.133	-0.133	0.000	0.000	0.000	0.000
188	A	190	GLY	0	-0.059	-0.035	54.562	0.000	0.000	0.000	0.000	0.000	0.000
189	A	191	ALA	0	-0.041	-0.024	51.073	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	192	PRO	0	0.020	0.023	48.563	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.062	0.058	43.865	0.002	0.002	0.000	0.000	0.000	0.000
192	A	194	SER	0	-0.076	-0.055	43.878	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	195	VAL	0	0.038	0.033	37.679	0.010	0.010	0.000	0.000	0.000	0.000
194	A	196	ARG	1	0.880	0.953	38.939	-0.259	-0.259	0.000	0.000	0.000	0.000
195	A	197	THR	0	0.025	0.025	35.403	0.011	0.011	0.000	0.000	0.000	0.000
196	A	198	TYR	0	0.021	0.004	35.643	-0.028	-0.028	0.000	0.000	0.000	0.000
197	A	199	SER	0	0.044	0.026	34.038	0.034	0.034	0.000	0.000	0.000	0.000
198	A	200	ILE	0	0.018	0.000	30.405	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	201	PRO	0	-0.021	-0.008	32.951	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	202	ASN	0	-0.032	-0.010	36.076	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	203	PHE	0	0.083	0.040	35.957	0.002	0.002	0.000	0.000	0.000	0.000
202	A	204	ASN	0	-0.048	-0.038	40.193	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.009	-0.002	41.863	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	206	PRO	0	-0.014	-0.004	40.722	0.014	0.014	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.000	0.008	35.656	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	208	SER	0	-0.013	0.009	38.927	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	209	GLN	0	-0.015	-0.036	40.824	0.003	0.003	0.000	0.000	0.000	0.000
208	A	210	LYS	1	0.916	1.018	41.687	-0.258	-0.258	0.000	0.000	0.000	0.000
209	A	211	THR	0	-0.005	-0.001	43.961	0.003	0.003	0.000	0.000	0.000	0.000
210	A	212	PHE	0	-0.018	-0.018	41.289	0.002	0.002	0.000	0.000	0.000	0.000
211	A	213	PHE	0	0.052	0.014	45.750	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.927	0.975	46.929	-0.160	-0.160	0.000	0.000	0.000	0.000
213	A	215	ALA	0	0.035	0.020	43.223	0.003	0.003	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.779	-0.903	44.098	0.197	0.197	0.000	0.000	0.000	0.000
215	A	217	LYN	0	-0.085	-0.042	38.909	0.010	0.010	0.000	0.000	0.000	0.000
216	A	218	VAL	0	-0.033	-0.025	35.821	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	219	GLN	0	0.016	0.005	31.094	0.042	0.042	0.000	0.000	0.000	0.000
218	A	220	PHE	0	0.026	0.008	31.011	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.921	0.962	26.841	-0.484	-0.484	0.000	0.000	0.000	0.000
220	A	222	TRP	0	0.039	0.030	26.478	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	223	ASN	0	0.073	0.038	24.491	0.020	0.020	0.000	0.000	0.000	0.000
222	A	224	ALA	0	0.029	-0.002	19.726	0.011	0.011	0.000	0.000	0.000	0.000
223	A	225	LEU	0	-0.034	0.003	21.715	0.025	0.025	0.000	0.000	0.000	0.000
224	A	226	GLY	0	0.048	0.023	24.163	-0.047	-0.047	0.000	0.000	0.000	0.000
225	A	227	THR	0	-0.080	-0.063	26.719	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	228	SER	0	-0.003	-0.001	28.973	-0.039	-0.039	0.000	0.000	0.000	0.000
227	A	229	LEU	0	-0.036	-0.012	29.527	0.031	0.031	0.000	0.000	0.000	0.000
228	A	230	LEU	0	0.029	0.026	29.863	-0.035	-0.035	0.000	0.000	0.000	0.000
229	A	231	VAL	0	-0.009	-0.020	32.712	0.013	0.013	0.000	0.000	0.000	0.000
230	A	232	LEU	0	0.015	0.024	34.411	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	233	THR	0	-0.029	-0.015	36.712	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	234	GLN	0	0.063	0.025	36.852	0.008	0.008	0.000	0.000	0.000	0.000
233	A	235	THR	0	-0.036	-0.033	39.305	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.873	-0.922	41.318	0.195	0.195	0.000	0.000	0.000	0.000
235	A	237	VAL	0	0.069	0.080	44.499	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	238	ASP	-1	-0.930	-0.964	44.797	0.170	0.170	0.000	0.000	0.000	0.000
237	A	239	LYS	1	0.810	0.879	45.776	-0.150	-0.150	0.000	0.000	0.000	0.000
238	A	240	SER	0	-0.101	-0.074	45.615	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	241	ASN	0	0.056	0.027	38.105	0.008	0.008	0.000	0.000	0.000	0.000
240	A	242	LYS	1	0.916	0.976	41.485	-0.212	-0.212	0.000	0.000	0.000	0.000
241	A	243	ASN	0	0.026	0.015	35.022	0.018	0.018	0.000	0.000	0.000	0.000
242	A	244	TYR	0	-0.071	-0.058	37.848	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	245	TYR	0	-0.006	-0.008	32.209	0.025	0.025	0.000	0.000	0.000	0.000
244	A	246	GLY	0	-0.022	0.005	35.265	-0.021	-0.021	0.000	0.000	0.000	0.000
245	A	247	GLU	-1	-0.914	-0.958	33.499	0.376	0.376	0.000	0.000	0.000	0.000
246	A	248	THR	0	-0.014	-0.008	33.194	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	256	THR	0	0.032	-0.008	37.286	0.002	0.002	0.000	0.000	0.000	0.000
248	A	257	GLY	0	-0.128	-0.112	39.438	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	258	GLN	0	0.038	0.047	38.226	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	259	PHE	0	-0.006	-0.006	39.093	0.011	0.011	0.000	0.000	0.000	0.000
251	A	260	ASP	-1	-0.818	-0.913	37.791	0.258	0.258	0.000	0.000	0.000	0.000
252	A	261	CYS	0	-0.084	-0.064	37.143	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	262	ARG	1	0.844	0.910	37.960	-0.243	-0.243	0.000	0.000	0.000	0.000
254	A	263	VAL	0	0.054	-0.017	36.420	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	264	ASP	-1	-0.798	-0.926	36.808	0.265	0.265	0.000	0.000	0.000	0.000
256	A	265	LEU	0	-0.077	0.022	37.793	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	266	ASP	-1	-0.893	-0.948	39.549	0.177	0.177	0.000	0.000	0.000	0.000
258	A	267	ARG	1	0.809	0.909	39.890	-0.158	-0.158	0.000	0.000	0.000	0.000
259	A	268	GLU	-1	-0.892	-0.936	41.777	0.149	0.149	0.000	0.000	0.000	0.000
260	A	269	GLY	0	0.006	-0.017	42.310	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	270	PRO	0	-0.028	-0.004	38.462	0.006	0.006	0.000	0.000	0.000	0.000
262	A	271	ILE	0	0.026	0.003	33.910	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	272	HIS	0	-0.111	-0.061	32.980	0.012	0.012	0.000	0.000	0.000	0.000
264	A	273	ASP	-1	-0.785	-0.903	27.459	0.453	0.453	0.000	0.000	0.000	0.000
265	A	274	VAL	0	-0.039	-0.017	29.341	-0.018	-0.018	0.000	0.000	0.000	0.000
266	A	275	CYS	0	-0.043	-0.021	23.789	0.052	0.052	0.000	0.000	0.000	0.000
267	A	276	TRP	0	-0.013	-0.020	24.350	-0.025	-0.025	0.000	0.000	0.000	0.000
268	A	277	ASN	0	0.072	0.056	21.021	0.096	0.096	0.000	0.000	0.000	0.000
269	A	278	ALA	0	0.021	0.007	17.327	0.019	0.019	0.000	0.000	0.000	0.000
270	A	279	ASP	-1	-0.844	-0.935	19.460	0.714	0.714	0.000	0.000	0.000	0.000
271	A	280	SER	0	-0.131	-0.074	20.939	-0.047	-0.047	0.000	0.000	0.000	0.000
272	A	281	LYS	1	0.872	0.952	23.583	-0.534	-0.534	0.000	0.000	0.000	0.000
273	A	282	GLU	-1	-0.858	-0.918	24.783	0.437	0.437	0.000	0.000	0.000	0.000
274	A	283	PHE	0	-0.037	-0.030	26.133	0.045	0.045	0.000	0.000	0.000	0.000
275	A	284	GLY	0	0.016	0.011	27.788	-0.039	-0.039	0.000	0.000	0.000	0.000
276	A	285	ILE	0	-0.050	-0.015	29.145	0.018	0.018	0.000	0.000	0.000	0.000
277	A	286	VAL	0	0.028	0.028	29.672	-0.021	-0.021	0.000	0.000	0.000	0.000
278	A	287	TYR	0	-0.009	-0.003	32.547	0.001	0.001	0.000	0.000	0.000	0.000
279	A	288	GLY	0	0.032	0.016	36.296	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	289	TYR	0	-0.015	-0.010	38.672	0.005	0.005	0.000	0.000	0.000	0.000
281	A	290	MET	0	0.003	0.030	34.182	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	291	PRO	0	-0.057	-0.029	37.450	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	292	ALA	0	0.085	0.040	34.412	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	293	LYS	1	0.905	0.971	34.800	-0.165	-0.165	0.000	0.000	0.000	0.000
285	A	294	THR	0	0.017	-0.002	29.417	0.018	0.018	0.000	0.000	0.000	0.000
286	A	295	ALA	0	-0.027	0.003	32.618	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	296	ILE	0	-0.004	0.000	27.113	0.023	0.023	0.000	0.000	0.000	0.000
288	A	297	PHE	0	0.010	-0.005	30.086	-0.036	-0.036	0.000	0.000	0.000	0.000
289	A	298	ASP	-1	-0.713	-0.862	29.563	0.378	0.378	0.000	0.000	0.000	0.000
290	A	299	ASN	0	-0.030	0.006	28.735	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	300	ARG	1	0.903	0.930	31.171	-0.287	-0.287	0.000	0.000	0.000	0.000
292	A	301	ALA	0	0.043	0.042	34.076	0.006	0.006	0.000	0.000	0.000	0.000
293	A	302	ASN	0	-0.045	-0.042	35.046	-0.024	-0.024	0.000	0.000	0.000	0.000
294	A	303	VAL	0	0.014	0.014	34.139	0.015	0.015	0.000	0.000	0.000	0.000
295	A	304	VAL	0	-0.042	0.000	29.318	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	305	SER	0	-0.048	-0.052	29.643	-0.022	-0.022	0.000	0.000	0.000	0.000
297	A	306	ILE	0	0.008	0.004	32.067	0.011	0.011	0.000	0.000	0.000	0.000
298	A	307	ILE	0	0.005	0.010	28.038	-0.016	-0.016	0.000	0.000	0.000	0.000
299	A	308	PRO	0	-0.007	-0.025	32.688	0.004	0.004	0.000	0.000	0.000	0.000
300	A	309	PRO	0	-0.023	-0.013	34.666	0.004	0.004	0.000	0.000	0.000	0.000
301	A	310	ALA	0	0.029	0.022	32.807	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	311	PRO	0	-0.011	-0.014	33.915	0.014	0.014	0.000	0.000	0.000	0.000
303	A	312	ARG	1	0.829	0.882	28.953	-0.161	-0.161	0.000	0.000	0.000	0.000
304	A	313	ASN	0	-0.006	-0.002	30.111	0.011	0.011	0.000	0.000	0.000	0.000
305	A	314	THR	0	0.020	0.006	25.363	0.018	0.018	0.000	0.000	0.000	0.000
306	A	315	LEU	0	-0.047	-0.017	25.237	-0.026	-0.026	0.000	0.000	0.000	0.000
307	A	316	ILE	0	-0.003	0.005	19.474	0.039	0.039	0.000	0.000	0.000	0.000
308	A	317	PHE	0	0.006	0.009	20.469	-0.061	-0.061	0.000	0.000	0.000	0.000
309	A	318	SER	0	-0.035	-0.026	15.363	0.057	0.057	0.000	0.000	0.000	0.000
310	A	319	PRO	0	0.038	0.009	12.710	-0.037	-0.037	0.000	0.000	0.000	0.000
311	A	320	ASN	0	0.012	0.025	13.076	0.045	0.045	0.000	0.000	0.000	0.000
312	A	321	SER	0	-0.012	-0.010	14.945	-0.062	-0.062	0.000	0.000	0.000	0.000
313	A	322	ARG	1	0.843	0.936	16.225	-0.274	-0.274	0.000	0.000	0.000	0.000
314	A	323	TYR	0	-0.019	-0.027	14.376	-0.096	-0.096	0.000	0.000	0.000	0.000
315	A	324	ILE	0	0.023	0.007	19.304	0.067	0.067	0.000	0.000	0.000	0.000
316	A	325	LEU	0	-0.010	0.005	19.615	-0.058	-0.058	0.000	0.000	0.000	0.000
317	A	326	LEU	0	-0.009	-0.012	22.456	0.016	0.016	0.000	0.000	0.000	0.000
318	A	327	ALA	0	0.028	0.012	24.724	-0.034	-0.034	0.000	0.000	0.000	0.000
319	A	328	GLY	0	0.057	0.023	26.799	0.006	0.006	0.000	0.000	0.000	0.000
320	A	329	PHE	0	-0.028	-0.020	23.503	-0.013	-0.013	0.000	0.000	0.000	0.000
321	A	330	GLY	0	0.005	-0.009	29.420	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	331	ASN	0	-0.057	-0.010	31.782	0.000	0.000	0.000	0.000	0.000	0.000
323	A	332	LEU	0	0.025	0.006	32.063	0.004	0.004	0.000	0.000	0.000	0.000
324	A	333	GLN	0	0.006	0.009	32.556	0.015	0.015	0.000	0.000	0.000	0.000
325	A	334	GLY	0	0.054	0.040	29.318	0.005	0.005	0.000	0.000	0.000	0.000
326	A	335	SER	0	-0.011	-0.017	27.783	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	336	ILE	0	-0.010	-0.018	21.779	0.029	0.029	0.000	0.000	0.000	0.000
328	A	337	ASP	-1	-0.818	-0.867	25.001	0.100	0.100	0.000	0.000	0.000	0.000
329	A	338	ILE	0	0.022	0.004	18.466	0.043	0.043	0.000	0.000	0.000	0.000
330	A	339	PHE	0	-0.015	-0.034	22.517	-0.048	-0.048	0.000	0.000	0.000	0.000
331	A	340	ASP	-1	-0.814	-0.911	20.813	0.262	0.262	0.000	0.000	0.000	0.000
332	A	341	ALA	0	0.033	0.011	22.589	-0.030	-0.030	0.000	0.000	0.000	0.000
333	A	342	ALA	0	-0.009	-0.005	21.720	-0.014	-0.014	0.000	0.000	0.000	0.000
334	A	343	ASN	0	-0.057	-0.018	23.594	-0.030	-0.030	0.000	0.000	0.000	0.000
335	A	344	ASN	0	-0.019	-0.017	25.393	-0.036	-0.036	0.000	0.000	0.000	0.000
336	A	345	MET	0	0.033	0.030	26.634	-0.013	-0.013	0.000	0.000	0.000	0.000
337	A	346	LYS	1	0.910	0.978	25.640	-0.104	-0.104	0.000	0.000	0.000	0.000
338	A	347	LYS	1	0.895	0.943	25.233	-0.066	-0.066	0.000	0.000	0.000	0.000
339	A	348	ILE	0	-0.027	-0.016	19.054	-0.023	-0.023	0.000	0.000	0.000	0.000
340	A	349	THR	0	-0.001	-0.008	20.489	-0.030	-0.030	0.000	0.000	0.000	0.000
341	A	350	THR	0	-0.047	-0.019	23.142	0.030	0.030	0.000	0.000	0.000	0.000
342	A	351	VAL	0	-0.012	0.010	21.389	-0.032	-0.032	0.000	0.000	0.000	0.000
343	A	352	GLU	-1	-0.913	-0.970	24.652	0.087	0.087	0.000	0.000	0.000	0.000
344	A	353	ALA	0	-0.055	-0.027	23.775	-0.021	-0.021	0.000	0.000	0.000	0.000
345	A	354	ALA	0	0.037	0.016	25.901	0.025	0.025	0.000	0.000	0.000	0.000
346	A	355	ASN	0	0.006	0.000	28.387	0.005	0.005	0.000	0.000	0.000	0.000
347	A	356	CYS	0	-0.015	0.025	23.840	0.017	0.017	0.000	0.000	0.000	0.000
348	A	357	THR	0	-0.040	0.008	24.738	0.003	0.003	0.000	0.000	0.000	0.000
349	A	358	TYR	0	-0.139	-0.145	16.050	0.019	0.019	0.000	0.000	0.000	0.000
350	A	359	CYS	0	0.008	0.007	19.333	-0.050	-0.050	0.000	0.000	0.000	0.000
351	A	360	GLU	-1	-0.796	-0.826	14.306	1.326	1.326	0.000	0.000	0.000	0.000
352	A	361	PHE	0	0.045	0.015	13.552	-0.090	-0.090	0.000	0.000	0.000	0.000
353	A	362	SER	0	-0.006	-0.011	8.724	0.093	0.093	0.000	0.000	0.000	0.000
354	A	363	PRO	0	0.039	0.000	7.084	-0.087	-0.087	0.000	0.000	0.000	0.000
355	A	364	ASP	-1	-0.819	-0.882	6.323	0.655	0.655	0.000	0.000	0.000	0.000
356	A	365	SER	0	-0.101	-0.055	8.440	-0.464	-0.464	0.000	0.000	0.000	0.000
357	A	366	GLN	0	-0.015	0.004	9.009	-0.288	-0.288	0.000	0.000	0.000	0.000
358	A	367	PHE	0	-0.018	-0.014	7.135	-0.190	-0.190	0.000	0.000	0.000	0.000
359	A	368	LEU	0	-0.007	-0.007	11.861	0.188	0.188	0.000	0.000	0.000	0.000
360	A	369	LEU	0	0.005	0.026	13.733	-0.135	-0.135	0.000	0.000	0.000	0.000
361	A	370	THR	0	0.015	0.014	16.148	0.034	0.034	0.000	0.000	0.000	0.000
362	A	371	ALA	0	0.017	0.002	19.894	-0.039	-0.039	0.000	0.000	0.000	0.000
363	A	372	VAL	0	0.045	0.034	21.769	0.017	0.017	0.000	0.000	0.000	0.000
364	A	373	THR	0	-0.061	-0.048	23.096	-0.010	-0.010	0.000	0.000	0.000	0.000
365	A	374	SER	0	0.012	0.037	25.982	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	375	PRO	0	-0.030	-0.044	27.584	0.023	0.023	0.000	0.000	0.000	0.000
367	A	376	ARG	1	0.922	0.957	27.259	-0.303	-0.303	0.000	0.000	0.000	0.000
368	A	377	LEU	0	0.022	-0.006	30.010	-0.010	-0.010	0.000	0.000	0.000	0.000
369	A	378	ARG	1	0.884	0.941	30.472	-0.125	-0.125	0.000	0.000	0.000	0.000
370	A	379	VAL	0	0.003	0.006	32.156	-0.013	-0.013	0.000	0.000	0.000	0.000
371	A	380	ASP	-1	-0.859	-0.928	29.888	0.052	0.052	0.000	0.000	0.000	0.000
372	A	381	ASN	0	-0.044	-0.030	25.966	0.007	0.007	0.000	0.000	0.000	0.000
373	A	382	SER	0	-0.033	-0.012	23.788	-0.026	-0.026	0.000	0.000	0.000	0.000
374	A	383	ILE	0	0.010	0.002	16.918	0.061	0.061	0.000	0.000	0.000	0.000
375	A	384	LYS	1	0.908	0.972	18.886	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	385	ILE	0	0.014	0.018	12.234	0.085	0.085	0.000	0.000	0.000	0.000
377	A	386	TRP	0	-0.035	-0.061	15.340	-0.137	-0.137	0.000	0.000	0.000	0.000
378	A	387	HIS	0	-0.038	-0.045	12.798	-0.053	-0.053	0.000	0.000	0.000	0.000
379	A	388	ILE	0	0.025	0.014	14.137	0.054	0.054	0.000	0.000	0.000	0.000
380	A	389	THR	0	-0.007	-0.011	15.871	0.018	0.018	0.000	0.000	0.000	0.000
381	A	390	GLY	0	0.066	0.033	18.038	0.025	0.025	0.000	0.000	0.000	0.000
382	A	391	ALA	0	-0.027	0.004	17.454	0.006	0.006	0.000	0.000	0.000	0.000
383	A	392	PRO	0	0.016	0.032	16.982	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	393	MET	0	-0.019	-0.017	10.307	-0.063	-0.063	0.000	0.000	0.000	0.000
385	A	394	PHE	0	-0.035	-0.014	15.091	-0.068	-0.068	0.000	0.000	0.000	0.000
386	A	395	TYR	0	-0.009	-0.032	17.050	0.071	0.071	0.000	0.000	0.000	0.000
387	A	396	GLU	-1	-0.906	-0.937	19.300	-0.214	-0.214	0.000	0.000	0.000	0.000
388	A	397	GLU	-1	-0.907	-0.954	21.915	-0.016	-0.016	0.000	0.000	0.000	0.000
389	A	398	PHE	0	-0.040	-0.031	19.958	0.004	0.004	0.000	0.000	0.000	0.000
390	A	399	ASN	0	-0.022	-0.009	25.983	0.013	0.013	0.000	0.000	0.000	0.000
391	A	400	GLU	-1	-0.802	-0.911	28.278	0.132	0.132	0.000	0.000	0.000	0.000
392	A	401	LEU	0	-0.030	0.000	20.697	0.009	0.009	0.000	0.000	0.000	0.000
393	A	402	TYR	0	-0.048	-0.020	23.621	0.012	0.012	0.000	0.000	0.000	0.000
394	A	403	GLN	0	0.004	-0.002	19.781	0.071	0.071	0.000	0.000	0.000	0.000
395	A	404	ALA	0	0.038	0.002	17.037	-0.051	-0.051	0.000	0.000	0.000	0.000
396	A	405	PHE	0	0.010	0.022	13.932	-0.011	-0.011	0.000	0.000	0.000	0.000
397	A	406	TRP	0	0.017	0.007	9.197	0.035	0.035	0.000	0.000	0.000	0.000
398	A	407	ARG	1	0.838	0.943	2.747	-5.037	-4.360	0.098	-0.162	-0.612	0.000
399	A	408	PRO	0	-0.011	0.006	7.624	1.032	1.032	0.000	0.000	0.000	0.000
400	A	409	ARG	1	0.883	0.927	3.280	-14.989	-13.685	0.035	-0.666	-0.673	0.005
401	A	410	PRO	0	0.003	0.006	6.483	-1.112	-1.112	0.000	0.000	0.000	0.000
402	A	411	LEU	0	-0.005	-0.009	8.156	0.532	0.532	0.000	0.000	0.000	0.000
403	A	412	ASN	0	0.024	0.028	3.429	-2.035	-1.535	0.010	-0.160	-0.349	0.001

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)