FMO DATABASE

FMODB ID: 72R5K

Calculation Name: 3GRH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GRH

Chain ID: A

ChEMBL ID:

UniProt ID: P46130

Base Structure: X-ray

Registration Date: 2023-09-20

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	397
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6682876.077351
FMO2-HF: Nuclear repulsion	6531732.8462
FMO2-HF: Total energy	-151143.231151
FMO2-MP2: Total energy	-151587.544048

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:TYR)

Summations of interaction energy for fragment #1(A:-4:TYR)

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.
-1.76	-0.283	-0.011	-0.651	-0.814	0.003

Interaction energy analysis for fragmet #1(A:-4:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.017

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	-2	GLN	0	0.030	0.012	3.854	-1.805	-0.328	-0.011	-0.651	-0.814	0.003
4	A	-1	SER	0	0.039	0.014	6.388	0.485	0.485	0.000	0.000	0.000	0.000
5	A	0	MET	0	0.016	0.009	8.587	-0.004	-0.004	0.000	0.000	0.000	0.000
6	A	1	GLN	0	-0.015	0.001	11.721	0.011	0.011	0.000	0.000	0.000	0.000
7	A	2	ARG	1	0.879	0.922	12.922	0.104	0.104	0.000	0.000	0.000	0.000
8	A	3	PRO	0	0.009	0.017	13.971	0.028	0.028	0.000	0.000	0.000	0.000
9	A	4	SER	0	0.012	-0.010	16.193	0.010	0.010	0.000	0.000	0.000	0.000
10	A	5	ASP	-1	-0.775	-0.869	18.995	-0.155	-0.155	0.000	0.000	0.000	0.000
11	A	6	GLN	0	-0.084	-0.059	21.394	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	7	THR	0	-0.007	-0.004	19.647	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	8	ALA	0	-0.028	0.006	22.200	0.009	0.009	0.000	0.000	0.000	0.000
14	A	9	PRO	0	0.048	0.033	23.942	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	10	GLY	0	0.043	0.027	26.565	0.012	0.012	0.000	0.000	0.000	0.000
16	A	11	THR	0	0.005	-0.012	28.097	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	12	SER	0	0.037	0.008	31.690	0.003	0.003	0.000	0.000	0.000	0.000
18	A	13	SER	0	-0.038	-0.013	34.566	0.006	0.006	0.000	0.000	0.000	0.000
19	A	14	ARG	1	0.802	0.869	29.348	0.066	0.066	0.000	0.000	0.000	0.000
20	A	15	PRO	0	0.012	0.045	30.188	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	16	ILE	0	-0.017	-0.022	24.022	0.006	0.006	0.000	0.000	0.000	0.000
22	A	17	LEU	0	-0.005	0.005	25.444	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	18	SER	0	0.045	-0.018	22.086	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	19	ALA	0	0.024	-0.006	18.713	0.013	0.013	0.000	0.000	0.000	0.000
25	A	20	LYS	1	0.924	0.953	20.726	0.087	0.087	0.000	0.000	0.000	0.000
26	A	21	GLU	-1	-0.727	-0.798	22.789	-0.081	-0.081	0.000	0.000	0.000	0.000
27	A	22	ALA	0	0.033	0.010	22.697	0.011	0.011	0.000	0.000	0.000	0.000
28	A	23	GLN	0	-0.002	0.005	20.838	0.001	0.001	0.000	0.000	0.000	0.000
29	A	24	ASN	0	-0.017	-0.007	24.385	0.013	0.013	0.000	0.000	0.000	0.000
30	A	25	PHE	0	0.032	0.019	27.132	0.003	0.003	0.000	0.000	0.000	0.000
31	A	26	ASP	-1	-0.745	-0.849	25.977	0.006	0.006	0.000	0.000	0.000	0.000
32	A	27	ALA	0	0.060	0.016	28.010	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	28	GLN	0	-0.029	-0.018	25.591	0.001	0.001	0.000	0.000	0.000	0.000
34	A	29	HIS	1	0.809	0.901	27.181	0.009	0.009	0.000	0.000	0.000	0.000
35	A	30	TYR	0	0.021	0.007	31.228	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	31	PHE	0	-0.031	-0.032	33.868	0.000	0.000	0.000	0.000	0.000	0.000
37	A	32	ALA	0	0.036	0.025	34.747	0.003	0.003	0.000	0.000	0.000	0.000
38	A	33	SER	0	-0.053	-0.033	35.980	0.000	0.000	0.000	0.000	0.000	0.000
39	A	34	LEU	0	0.014	0.000	38.996	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	35	THR	0	0.000	-0.008	41.638	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	36	PRO	0	0.052	0.018	40.260	0.001	0.001	0.000	0.000	0.000	0.000
42	A	37	GLY	0	-0.008	-0.001	38.850	0.001	0.001	0.000	0.000	0.000	0.000
43	A	38	ALA	0	-0.022	0.003	39.067	0.003	0.003	0.000	0.000	0.000	0.000
44	A	39	ALA	0	0.009	0.017	34.468	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	40	ALA	0	0.015	0.010	32.894	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	41	TRP	0	-0.049	-0.016	35.045	0.004	0.004	0.000	0.000	0.000	0.000
47	A	42	ASN	0	0.001	-0.012	30.767	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	43	PRO	0	-0.041	-0.001	34.035	0.003	0.003	0.000	0.000	0.000	0.000
49	A	44	SER	0	0.044	0.026	34.607	0.003	0.003	0.000	0.000	0.000	0.000
50	A	45	PRO	0	0.035	-0.001	34.009	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	46	ILE	0	-0.006	0.003	36.735	0.000	0.000	0.000	0.000	0.000	0.000
52	A	47	THR	0	-0.009	0.009	39.473	0.003	0.003	0.000	0.000	0.000	0.000
53	A	48	LEU	0	-0.016	-0.003	41.432	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	49	PRO	0	-0.015	0.004	44.763	0.002	0.002	0.000	0.000	0.000	0.000
55	A	50	ALA	0	0.024	0.003	47.615	0.000	0.000	0.000	0.000	0.000	0.000
56	A	51	GLN	0	-0.036	-0.026	49.359	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	52	PRO	0	-0.013	0.008	51.460	0.000	0.000	0.000	0.000	0.000	0.000
58	A	53	ASP	-1	-0.829	-0.910	52.565	0.025	0.025	0.000	0.000	0.000	0.000
59	A	54	PHE	0	-0.012	-0.020	54.660	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	55	VAL	0	0.032	0.019	54.657	0.001	0.001	0.000	0.000	0.000	0.000
61	A	56	VAL	0	0.010	0.007	55.484	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	57	GLY	0	0.040	0.014	56.148	0.001	0.001	0.000	0.000	0.000	0.000
63	A	58	PRO	0	0.052	0.021	58.159	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	59	ALA	0	0.018	0.003	61.392	0.001	0.001	0.000	0.000	0.000	0.000
65	A	60	GLY	0	-0.004	0.007	64.825	0.000	0.000	0.000	0.000	0.000	0.000
66	A	61	THR	0	-0.041	-0.022	59.430	0.001	0.001	0.000	0.000	0.000	0.000
67	A	62	GLN	0	0.000	-0.015	61.230	0.000	0.000	0.000	0.000	0.000	0.000
68	A	63	GLY	0	0.024	0.013	59.073	0.001	0.001	0.000	0.000	0.000	0.000
69	A	64	VAL	0	-0.046	-0.006	58.940	0.000	0.000	0.000	0.000	0.000	0.000
70	A	65	THR	0	-0.015	-0.019	59.564	0.000	0.000	0.000	0.000	0.000	0.000
71	A	66	HIS	0	-0.037	-0.001	59.562	0.000	0.000	0.000	0.000	0.000	0.000
72	A	67	THR	0	0.054	0.022	60.378	0.001	0.001	0.000	0.000	0.000	0.000
73	A	68	THR	0	-0.008	-0.006	59.617	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	69	ILE	0	0.096	0.042	53.163	0.000	0.000	0.000	0.000	0.000	0.000
75	A	70	GLN	0	0.002	0.013	56.941	0.000	0.000	0.000	0.000	0.000	0.000
76	A	71	ALA	0	-0.001	0.004	58.926	0.000	0.000	0.000	0.000	0.000	0.000
77	A	72	ALA	0	0.039	0.025	56.896	0.000	0.000	0.000	0.000	0.000	0.000
78	A	73	VAL	0	0.001	-0.006	54.326	0.001	0.001	0.000	0.000	0.000	0.000
79	A	74	ASP	-1	-0.836	-0.934	56.938	0.011	0.011	0.000	0.000	0.000	0.000
80	A	75	ALA	0	-0.003	-0.014	60.137	0.000	0.000	0.000	0.000	0.000	0.000
81	A	76	ALA	0	0.022	0.020	55.594	0.001	0.001	0.000	0.000	0.000	0.000
82	A	77	ILE	0	-0.005	0.000	55.331	0.000	0.000	0.000	0.000	0.000	0.000
83	A	78	ILE	0	-0.033	-0.022	58.647	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	79	LYS	1	0.824	0.926	56.826	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	80	ARG	1	0.847	0.930	59.221	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	81	THR	0	0.028	0.028	55.115	0.000	0.000	0.000	0.000	0.000	0.000
87	A	82	ASN	0	0.041	0.002	52.075	0.000	0.000	0.000	0.000	0.000	0.000
88	A	83	LYS	1	0.778	0.887	51.153	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	84	ARG	1	0.865	0.928	44.618	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	85	GLN	0	-0.017	-0.007	49.744	0.001	0.001	0.000	0.000	0.000	0.000
91	A	86	TYR	0	-0.015	-0.012	44.776	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	87	ILE	0	-0.014	-0.015	50.643	0.000	0.000	0.000	0.000	0.000	0.000
93	A	88	ALA	0	0.062	0.042	50.738	0.000	0.000	0.000	0.000	0.000	0.000
94	A	89	VAL	0	-0.009	-0.004	51.091	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	90	MET	0	0.021	0.025	51.571	0.001	0.001	0.000	0.000	0.000	0.000
96	A	91	PRO	0	-0.003	-0.007	51.052	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	92	GLY	0	0.022	0.017	53.088	0.000	0.000	0.000	0.000	0.000	0.000
98	A	93	GLU	-1	-0.860	-0.915	54.040	0.019	0.019	0.000	0.000	0.000	0.000
99	A	94	TYR	0	-0.074	-0.066	54.386	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	95	GLN	0	0.007	0.001	56.691	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	96	GLY	0	-0.025	-0.020	57.998	0.000	0.000	0.000	0.000	0.000	0.000
102	A	97	THR	0	0.035	0.032	56.636	0.001	0.001	0.000	0.000	0.000	0.000
103	A	98	VAL	0	-0.046	-0.008	53.730	0.001	0.001	0.000	0.000	0.000	0.000
104	A	99	TYR	0	0.009	0.003	54.378	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	100	VAL	0	0.016	0.003	51.837	0.001	0.001	0.000	0.000	0.000	0.000
106	A	101	PRO	0	0.060	0.009	53.446	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	102	ALA	0	-0.015	0.003	53.413	0.001	0.001	0.000	0.000	0.000	0.000
108	A	103	ALA	0	-0.031	-0.026	53.494	0.000	0.000	0.000	0.000	0.000	0.000
109	A	104	PRO	0	-0.010	0.000	53.018	0.000	0.000	0.000	0.000	0.000	0.000
110	A	105	GLY	0	0.048	0.023	50.810	0.001	0.001	0.000	0.000	0.000	0.000
111	A	106	GLY	0	-0.016	0.022	48.212	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	107	ILE	0	-0.011	-0.022	49.288	0.001	0.001	0.000	0.000	0.000	0.000
113	A	108	THR	0	0.008	-0.012	45.431	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	109	LEU	0	-0.016	0.008	47.889	0.001	0.001	0.000	0.000	0.000	0.000
115	A	110	TYR	0	0.009	-0.016	45.852	0.000	0.000	0.000	0.000	0.000	0.000
116	A	111	GLY	0	0.054	0.033	46.818	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	112	THR	0	-0.086	-0.072	46.904	0.002	0.002	0.000	0.000	0.000	0.000
118	A	113	GLY	0	0.015	0.014	48.143	0.000	0.000	0.000	0.000	0.000	0.000
119	A	114	GLU	-1	-0.858	-0.902	43.196	0.046	0.046	0.000	0.000	0.000	0.000
120	A	115	LYS	1	0.845	0.900	41.645	-0.038	-0.038	0.000	0.000	0.000	0.000
121	A	116	PRO	0	0.042	0.025	41.362	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	117	ILE	0	-0.023	0.015	44.628	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	118	ASP	-1	-0.836	-0.918	46.953	0.029	0.029	0.000	0.000	0.000	0.000
124	A	119	VAL	0	-0.047	-0.014	48.911	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	120	LYS	1	0.866	0.926	49.521	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	121	ILE	0	-0.011	-0.004	50.609	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	122	GLY	0	0.053	0.019	52.231	0.000	0.000	0.000	0.000	0.000	0.000
128	A	123	LEU	0	-0.032	-0.016	54.668	0.000	0.000	0.000	0.000	0.000	0.000
129	A	124	SER	0	0.041	0.040	56.140	0.000	0.000	0.000	0.000	0.000	0.000
130	A	125	LEU	0	-0.030	-0.018	56.797	0.000	0.000	0.000	0.000	0.000	0.000
131	A	126	ASP	-1	-0.698	-0.850	56.439	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	127	GLY	0	-0.025	-0.015	56.664	0.000	0.000	0.000	0.000	0.000	0.000
133	A	128	GLY	0	-0.010	-0.015	57.965	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	129	MET	0	-0.027	0.020	60.698	0.000	0.000	0.000	0.000	0.000	0.000
135	A	130	SER	0	0.034	-0.014	63.073	0.000	0.000	0.000	0.000	0.000	0.000
136	A	131	PRO	0	-0.008	-0.025	65.537	0.001	0.001	0.000	0.000	0.000	0.000
137	A	132	ALA	0	-0.067	-0.033	66.604	0.001	0.001	0.000	0.000	0.000	0.000
138	A	133	ASP	-1	-0.792	-0.864	65.732	0.000	0.000	0.000	0.000	0.000	0.000
139	A	134	TRP	0	0.019	-0.007	59.629	0.001	0.001	0.000	0.000	0.000	0.000
140	A	135	ARG	1	0.827	0.905	64.486	0.001	0.001	0.000	0.000	0.000	0.000
141	A	136	HIS	0	-0.084	-0.044	66.961	0.001	0.001	0.000	0.000	0.000	0.000
142	A	137	ASP	-1	-0.823	-0.905	63.275	0.004	0.004	0.000	0.000	0.000	0.000
143	A	138	VAL	0	-0.021	-0.007	60.778	0.001	0.001	0.000	0.000	0.000	0.000
144	A	139	ASN	0	-0.088	-0.049	63.079	0.002	0.002	0.000	0.000	0.000	0.000
145	A	140	PRO	0	0.062	0.037	65.327	0.000	0.000	0.000	0.000	0.000	0.000
146	A	141	ARG	1	0.893	0.934	66.431	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	142	GLY	0	0.064	0.053	69.758	0.000	0.000	0.000	0.000	0.000	0.000
148	A	143	LYS	1	0.823	0.921	59.630	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	144	TYR	0	-0.009	-0.022	59.303	0.000	0.000	0.000	0.000	0.000	0.000
150	A	145	MET	0	0.009	-0.011	65.847	0.000	0.000	0.000	0.000	0.000	0.000
151	A	146	PRO	0	0.038	0.016	67.659	0.000	0.000	0.000	0.000	0.000	0.000
152	A	147	GLY	0	0.002	0.009	68.101	0.000	0.000	0.000	0.000	0.000	0.000
153	A	148	LYS	1	0.818	0.916	64.789	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	149	PRO	0	-0.049	-0.022	60.337	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	150	ALA	0	0.043	0.014	58.908	0.000	0.000	0.000	0.000	0.000	0.000
156	A	151	TRP	0	-0.032	0.006	60.314	0.000	0.000	0.000	0.000	0.000	0.000
157	A	152	TYR	0	-0.008	-0.036	56.189	0.000	0.000	0.000	0.000	0.000	0.000
158	A	153	MET	0	-0.041	0.019	54.719	0.000	0.000	0.000	0.000	0.000	0.000
159	A	154	TYR	0	0.083	0.044	59.755	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	155	ASP	-1	-0.822	-0.914	62.301	0.001	0.001	0.000	0.000	0.000	0.000
161	A	156	SER	0	-0.035	-0.014	60.358	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	157	CYS	0	-0.038	-0.053	59.641	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	158	GLN	0	-0.030	-0.024	62.710	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	159	SER	0	-0.019	-0.014	65.739	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	160	LYS	1	0.769	0.843	59.810	0.002	0.002	0.000	0.000	0.000	0.000
166	A	161	ARG	1	0.812	0.874	66.896	0.001	0.001	0.000	0.000	0.000	0.000
167	A	162	SER	0	-0.031	-0.015	64.659	0.000	0.000	0.000	0.000	0.000	0.000
168	A	163	ASP	-1	-0.865	-0.920	65.634	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	164	SER	0	0.014	-0.010	62.198	0.000	0.000	0.000	0.000	0.000	0.000
170	A	165	ILE	0	-0.060	0.001	59.808	0.000	0.000	0.000	0.000	0.000	0.000
171	A	166	GLY	0	0.035	0.018	58.612	0.000	0.000	0.000	0.000	0.000	0.000
172	A	167	VAL	0	0.031	-0.007	51.772	0.001	0.001	0.000	0.000	0.000	0.000
173	A	168	LEU	0	-0.017	0.004	52.250	0.001	0.001	0.000	0.000	0.000	0.000
174	A	169	CYM	-1	-0.711	-0.721	54.675	0.000	0.000	0.000	0.000	0.000	0.000
175	A	170	SER	0	-0.039	-0.018	54.269	0.001	0.001	0.000	0.000	0.000	0.000
176	A	171	ALA	0	-0.015	-0.006	52.574	0.001	0.001	0.000	0.000	0.000	0.000
177	A	172	VAL	0	-0.011	0.017	52.988	0.001	0.001	0.000	0.000	0.000	0.000
178	A	173	PHE	0	0.020	-0.001	50.095	0.001	0.001	0.000	0.000	0.000	0.000
179	A	174	TRP	0	-0.008	-0.027	51.289	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	175	SER	0	-0.001	0.003	48.841	0.001	0.001	0.000	0.000	0.000	0.000
181	A	176	GLN	0	0.017	-0.016	50.585	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	177	ASN	0	-0.033	-0.005	49.804	0.001	0.001	0.000	0.000	0.000	0.000
183	A	178	ASN	0	0.061	0.017	47.213	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	179	GLY	0	-0.005	0.022	44.563	0.001	0.001	0.000	0.000	0.000	0.000
185	A	180	LEU	0	0.010	0.008	45.649	0.002	0.002	0.000	0.000	0.000	0.000
186	A	181	GLN	0	-0.035	-0.019	41.597	0.001	0.001	0.000	0.000	0.000	0.000
187	A	182	LEU	0	0.020	0.012	43.348	0.000	0.000	0.000	0.000	0.000	0.000
188	A	183	GLN	0	0.026	0.004	39.940	0.002	0.002	0.000	0.000	0.000	0.000
189	A	184	ASN	0	-0.037	-0.023	42.246	0.000	0.000	0.000	0.000	0.000	0.000
190	A	185	LEU	0	-0.034	-0.001	43.701	0.000	0.000	0.000	0.000	0.000	0.000
191	A	186	THR	0	0.047	0.005	45.036	0.000	0.000	0.000	0.000	0.000	0.000
192	A	187	ILE	0	-0.042	-0.018	47.078	0.000	0.000	0.000	0.000	0.000	0.000
193	A	188	GLU	-1	-0.894	-0.955	48.191	0.010	0.010	0.000	0.000	0.000	0.000
194	A	189	ASN	0	-0.009	-0.017	50.742	0.000	0.000	0.000	0.000	0.000	0.000
195	A	190	THR	0	-0.004	-0.021	52.979	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	191	LEU	0	-0.029	0.008	55.023	0.000	0.000	0.000	0.000	0.000	0.000
197	A	192	GLY	0	0.024	0.027	52.324	0.000	0.000	0.000	0.000	0.000	0.000
198	A	193	ASP	-1	-0.787	-0.858	51.494	0.000	0.000	0.000	0.000	0.000	0.000
199	A	194	SER	0	-0.095	-0.055	54.456	0.000	0.000	0.000	0.000	0.000	0.000
200	A	195	VAL	0	-0.012	-0.006	55.819	0.000	0.000	0.000	0.000	0.000	0.000
201	A	196	ASP	-1	-0.795	-0.885	56.271	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	197	ALA	0	0.036	0.009	52.957	0.000	0.000	0.000	0.000	0.000	0.000
203	A	198	GLY	0	-0.012	0.010	52.978	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	199	ASN	0	-0.022	-0.023	54.144	0.001	0.001	0.000	0.000	0.000	0.000
205	A	200	HIS	1	0.810	0.878	54.120	0.006	0.006	0.000	0.000	0.000	0.000
206	A	201	PRO	0	-0.032	-0.005	52.594	0.001	0.001	0.000	0.000	0.000	0.000
207	A	202	ALA	0	0.043	0.025	51.974	0.001	0.001	0.000	0.000	0.000	0.000
208	A	203	VAL	0	-0.025	0.000	49.258	0.001	0.001	0.000	0.000	0.000	0.000
209	A	204	ALA	0	0.012	0.019	48.299	0.001	0.001	0.000	0.000	0.000	0.000
210	A	205	LEU	0	-0.062	-0.030	44.728	0.001	0.001	0.000	0.000	0.000	0.000
211	A	206	ARG	1	0.823	0.872	47.769	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	207	THR	0	-0.022	-0.018	44.458	0.002	0.002	0.000	0.000	0.000	0.000
213	A	208	ASP	-1	-0.669	-0.762	47.204	0.000	0.000	0.000	0.000	0.000	0.000
214	A	209	GLY	0	-0.018	0.008	47.634	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	210	ASP	-1	-0.725	-0.863	42.688	0.008	0.008	0.000	0.000	0.000	0.000
216	A	211	GLN	0	-0.037	-0.028	40.982	0.002	0.002	0.000	0.000	0.000	0.000
217	A	212	VAL	0	-0.023	0.013	42.029	0.003	0.003	0.000	0.000	0.000	0.000
218	A	213	GLN	0	-0.029	-0.018	37.575	0.000	0.000	0.000	0.000	0.000	0.000
219	A	214	ILE	0	0.012	0.005	39.348	0.000	0.000	0.000	0.000	0.000	0.000
220	A	215	ASN	0	0.034	0.030	36.202	0.000	0.000	0.000	0.000	0.000	0.000
221	A	216	ASN	0	0.013	-0.001	37.641	0.000	0.000	0.000	0.000	0.000	0.000
222	A	217	VAL	0	-0.016	-0.011	39.033	0.000	0.000	0.000	0.000	0.000	0.000
223	A	218	ASN	0	-0.015	-0.003	40.950	0.000	0.000	0.000	0.000	0.000	0.000
224	A	219	ILE	0	-0.017	-0.022	42.281	0.000	0.000	0.000	0.000	0.000	0.000
225	A	220	LEU	0	0.019	0.007	44.381	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	221	GLY	0	0.089	0.026	46.957	0.000	0.000	0.000	0.000	0.000	0.000
227	A	222	ARG	1	0.745	0.857	47.421	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	223	GLN	0	0.080	0.049	47.389	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	224	ASN	0	-0.038	-0.035	47.128	0.001	0.001	0.000	0.000	0.000	0.000
230	A	225	THR	0	0.001	-0.001	45.100	0.001	0.001	0.000	0.000	0.000	0.000
231	A	226	PHE	0	-0.005	-0.002	40.793	0.002	0.002	0.000	0.000	0.000	0.000
232	A	227	PHE	0	0.042	0.014	45.179	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	228	VAL	0	0.002	0.010	42.587	0.002	0.002	0.000	0.000	0.000	0.000
234	A	229	THR	0	-0.055	-0.055	45.718	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	230	ASN	0	0.038	-0.013	46.882	0.001	0.001	0.000	0.000	0.000	0.000
236	A	231	SER	0	-0.016	0.015	48.584	0.000	0.000	0.000	0.000	0.000	0.000
237	A	232	GLY	0	0.019	0.004	52.159	0.001	0.001	0.000	0.000	0.000	0.000
238	A	233	VAL	0	-0.004	-0.010	54.406	0.000	0.000	0.000	0.000	0.000	0.000
239	A	234	GLN	0	-0.016	-0.002	57.557	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	235	ASN	0	0.022	0.018	56.132	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	236	ARG	1	0.936	0.960	55.340	0.005	0.005	0.000	0.000	0.000	0.000
242	A	237	LEU	0	0.029	0.021	49.011	0.001	0.001	0.000	0.000	0.000	0.000
243	A	238	GLU	-1	-0.868	-0.925	50.834	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	239	THR	0	0.030	-0.006	49.768	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	240	ASN	0	-0.023	-0.011	48.565	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	241	ARG	1	0.829	0.909	47.716	0.000	0.000	0.000	0.000	0.000	0.000
247	A	242	GLN	0	0.041	0.013	39.826	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	243	PRO	0	-0.044	0.008	43.366	0.001	0.001	0.000	0.000	0.000	0.000
249	A	244	ARG	1	0.779	0.877	38.410	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	245	THR	0	-0.021	-0.021	39.345	0.002	0.002	0.000	0.000	0.000	0.000
251	A	246	LEU	0	-0.031	-0.008	33.251	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	247	VAL	0	-0.007	-0.003	36.020	0.002	0.002	0.000	0.000	0.000	0.000
253	A	248	THR	0	0.022	-0.010	32.893	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	249	ASN	0	-0.050	-0.020	32.159	0.001	0.001	0.000	0.000	0.000	0.000
255	A	250	SER	0	0.001	-0.004	34.447	0.001	0.001	0.000	0.000	0.000	0.000
256	A	251	TYR	0	-0.076	-0.045	36.635	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	252	ILE	0	-0.005	-0.003	38.997	0.000	0.000	0.000	0.000	0.000	0.000
258	A	253	GLU	-1	-0.806	-0.875	40.495	0.005	0.005	0.000	0.000	0.000	0.000
259	A	254	GLY	0	0.016	0.012	43.171	0.001	0.001	0.000	0.000	0.000	0.000
260	A	255	ASP	-1	-0.756	-0.855	44.151	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	256	VAL	0	0.023	0.004	44.299	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	257	ASP	-1	-0.774	-0.867	44.035	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	258	ILE	0	-0.036	0.012	41.125	0.002	0.002	0.000	0.000	0.000	0.000
264	A	259	VAL	0	-0.001	0.010	39.587	0.003	0.003	0.000	0.000	0.000	0.000
265	A	260	SER	0	0.030	0.005	42.130	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	261	GLY	0	0.029	0.017	44.656	0.002	0.002	0.000	0.000	0.000	0.000
267	A	262	ARG	1	0.706	0.829	43.938	0.012	0.012	0.000	0.000	0.000	0.000
268	A	263	GLY	0	0.040	0.013	42.694	0.002	0.002	0.000	0.000	0.000	0.000
269	A	264	ALA	0	-0.017	0.010	37.779	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	265	VAL	0	-0.021	-0.025	37.738	0.003	0.003	0.000	0.000	0.000	0.000
271	A	266	VAL	0	-0.016	0.001	31.422	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	267	PHE	0	0.026	-0.001	33.316	0.003	0.003	0.000	0.000	0.000	0.000
273	A	268	ASP	-1	-0.779	-0.884	28.412	0.027	0.027	0.000	0.000	0.000	0.000
274	A	269	ASN	0	-0.040	-0.031	26.833	0.004	0.004	0.000	0.000	0.000	0.000
275	A	270	THR	0	-0.035	-0.015	30.416	0.003	0.003	0.000	0.000	0.000	0.000
276	A	271	GLU	-1	-0.796	-0.870	33.008	0.009	0.009	0.000	0.000	0.000	0.000
277	A	272	PHE	0	0.002	-0.004	33.547	0.001	0.001	0.000	0.000	0.000	0.000
278	A	273	ARG	1	0.818	0.903	36.859	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	274	VAL	0	0.031	0.006	39.065	0.000	0.000	0.000	0.000	0.000	0.000
280	A	275	VAL	0	-0.027	-0.024	41.343	0.000	0.000	0.000	0.000	0.000	0.000
281	A	276	ASN	0	-0.023	-0.036	44.544	0.000	0.000	0.000	0.000	0.000	0.000
282	A	277	SER	0	-0.055	-0.048	46.769	0.000	0.000	0.000	0.000	0.000	0.000
283	A	278	ARG	1	0.769	0.865	49.947	0.007	0.007	0.000	0.000	0.000	0.000
284	A	279	THR	0	-0.016	-0.021	48.189	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	280	GLN	0	0.033	0.012	47.529	0.000	0.000	0.000	0.000	0.000	0.000
286	A	281	GLN	0	-0.061	-0.023	47.636	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	282	GLU	-1	-0.820	-0.882	45.503	-0.020	-0.020	0.000	0.000	0.000	0.000
288	A	283	ALA	0	0.020	0.000	42.787	0.002	0.002	0.000	0.000	0.000	0.000
289	A	284	TYR	0	-0.055	-0.056	40.866	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	285	VAL	0	-0.031	0.001	36.938	0.003	0.003	0.000	0.000	0.000	0.000
291	A	286	PHE	0	-0.044	-0.029	34.544	0.003	0.003	0.000	0.000	0.000	0.000
292	A	287	ALA	0	0.038	0.022	39.864	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	288	PRO	0	-0.030	0.004	38.979	0.002	0.002	0.000	0.000	0.000	0.000
294	A	289	ALA	0	0.043	0.008	41.990	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	290	THR	0	-0.022	-0.016	39.962	0.001	0.001	0.000	0.000	0.000	0.000
296	A	291	LEU	0	0.022	0.021	43.056	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	292	SER	0	0.051	0.015	42.858	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	293	ASN	0	-0.007	0.008	42.298	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	294	ILE	0	-0.031	-0.010	40.595	0.001	0.001	0.000	0.000	0.000	0.000
300	A	295	TYR	0	-0.008	-0.004	36.143	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	296	TYR	0	-0.064	-0.036	31.569	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	297	GLY	0	0.022	0.017	36.934	0.002	0.002	0.000	0.000	0.000	0.000
303	A	298	PHE	0	-0.002	-0.001	36.460	0.003	0.003	0.000	0.000	0.000	0.000
304	A	299	LEU	0	-0.014	0.010	28.938	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	300	ALA	0	0.009	0.009	31.449	0.005	0.005	0.000	0.000	0.000	0.000
306	A	301	VAL	0	0.030	0.009	25.558	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	302	ASN	0	-0.066	-0.034	24.211	0.002	0.002	0.000	0.000	0.000	0.000
308	A	303	SER	0	-0.002	0.003	26.524	0.007	0.007	0.000	0.000	0.000	0.000
309	A	304	ARG	1	0.815	0.889	28.821	-0.022	-0.022	0.000	0.000	0.000	0.000
310	A	305	PHE	0	0.036	0.020	30.597	0.002	0.002	0.000	0.000	0.000	0.000
311	A	306	ASN	0	-0.050	-0.031	33.179	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	307	ALA	0	0.043	0.029	35.842	0.001	0.001	0.000	0.000	0.000	0.000
313	A	308	PHE	0	-0.005	-0.005	38.508	0.001	0.001	0.000	0.000	0.000	0.000
314	A	309	GLY	0	0.029	0.028	41.268	0.000	0.000	0.000	0.000	0.000	0.000
315	A	310	ASP	-1	-0.895	-0.955	40.462	-0.019	-0.019	0.000	0.000	0.000	0.000
316	A	311	GLY	0	-0.041	-0.011	38.224	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	312	VAL	0	-0.035	-0.022	39.187	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	313	ALA	0	-0.011	0.017	38.618	0.000	0.000	0.000	0.000	0.000	0.000
319	A	314	GLN	0	-0.034	-0.034	37.698	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	315	LEU	0	-0.003	-0.008	32.154	0.004	0.004	0.000	0.000	0.000	0.000
321	A	316	GLY	0	-0.004	-0.016	36.455	0.003	0.003	0.000	0.000	0.000	0.000
322	A	317	ARG	1	0.840	0.905	39.318	0.016	0.016	0.000	0.000	0.000	0.000
323	A	318	SER	0	-0.003	-0.026	41.959	0.002	0.002	0.000	0.000	0.000	0.000
324	A	319	LEU	0	0.010	0.005	43.162	0.001	0.001	0.000	0.000	0.000	0.000
325	A	320	ASP	-1	-0.712	-0.793	45.959	-0.026	-0.026	0.000	0.000	0.000	0.000
326	A	321	VAL	0	-0.021	-0.026	48.289	0.000	0.000	0.000	0.000	0.000	0.000
327	A	322	ASP	-1	-0.809	-0.880	50.120	-0.016	-0.016	0.000	0.000	0.000	0.000
328	A	323	ALA	0	0.019	-0.001	50.167	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	324	ASN	0	-0.058	-0.024	47.943	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	325	THR	0	-0.070	-0.024	45.514	0.001	0.001	0.000	0.000	0.000	0.000
331	A	326	ASN	0	0.021	0.003	41.020	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	327	GLY	0	0.042	0.033	41.335	0.000	0.000	0.000	0.000	0.000	0.000
333	A	328	GLN	0	-0.011	-0.008	33.532	0.001	0.001	0.000	0.000	0.000	0.000
334	A	329	VAL	0	-0.015	-0.005	34.216	0.004	0.004	0.000	0.000	0.000	0.000
335	A	330	VAL	0	-0.003	0.008	28.526	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	331	ILE	0	0.003	0.016	29.083	0.007	0.007	0.000	0.000	0.000	0.000
337	A	332	ARG	1	0.830	0.902	22.305	0.016	0.016	0.000	0.000	0.000	0.000
338	A	333	ASP	-1	-0.752	-0.849	21.093	-0.026	-0.026	0.000	0.000	0.000	0.000
339	A	334	SER	0	-0.012	-0.010	23.479	0.014	0.014	0.000	0.000	0.000	0.000
340	A	335	ALA	0	-0.062	-0.030	25.756	-0.009	-0.009	0.000	0.000	0.000	0.000
341	A	336	ILE	0	0.007	0.009	27.433	0.006	0.006	0.000	0.000	0.000	0.000
342	A	337	ASN	0	-0.065	-0.048	29.470	-0.008	-0.008	0.000	0.000	0.000	0.000
343	A	338	GLU	-1	-0.832	-0.924	31.318	-0.033	-0.033	0.000	0.000	0.000	0.000
344	A	339	GLY	0	0.049	0.013	34.160	0.003	0.003	0.000	0.000	0.000	0.000
345	A	340	PHE	0	-0.067	-0.037	34.099	0.001	0.001	0.000	0.000	0.000	0.000
346	A	341	ASN	0	0.021	0.011	35.488	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	342	THR	0	-0.035	-0.021	31.620	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	343	ALA	0	-0.016	0.002	32.656	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	344	LYS	1	0.898	0.933	35.092	0.050	0.050	0.000	0.000	0.000	0.000
350	A	345	PRO	0	0.047	0.049	32.569	0.004	0.004	0.000	0.000	0.000	0.000
351	A	346	TRP	0	0.002	-0.003	32.585	0.007	0.007	0.000	0.000	0.000	0.000
352	A	347	ALA	0	-0.006	0.001	37.898	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	348	ASP	-1	-0.845	-0.932	41.659	-0.036	-0.036	0.000	0.000	0.000	0.000
354	A	349	ALA	0	-0.058	-0.018	44.546	0.002	0.002	0.000	0.000	0.000	0.000
355	A	350	VAL	0	0.037	0.022	45.835	0.001	0.001	0.000	0.000	0.000	0.000
356	A	351	ILE	0	-0.046	-0.028	48.580	0.000	0.000	0.000	0.000	0.000	0.000
357	A	352	SER	0	-0.045	-0.055	48.334	0.000	0.000	0.000	0.000	0.000	0.000
358	A	353	ASN	0	-0.035	-0.016	49.464	0.000	0.000	0.000	0.000	0.000	0.000
359	A	354	ARG	1	0.810	0.880	42.762	0.031	0.031	0.000	0.000	0.000	0.000
360	A	355	PRO	0	0.007	-0.006	45.196	0.000	0.000	0.000	0.000	0.000	0.000
361	A	356	PHE	0	-0.045	-0.019	35.935	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	357	ALA	0	0.010	0.005	39.514	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	358	GLY	0	0.027	0.015	35.231	0.001	0.001	0.000	0.000	0.000	0.000
364	A	359	ASN	0	-0.006	-0.012	34.254	-0.008	-0.008	0.000	0.000	0.000	0.000
365	A	360	THR	0	0.022	-0.003	31.331	0.000	0.000	0.000	0.000	0.000	0.000
366	A	361	GLY	0	-0.027	-0.006	30.869	-0.007	-0.007	0.000	0.000	0.000	0.000
367	A	362	SER	0	-0.066	-0.017	31.397	0.001	0.001	0.000	0.000	0.000	0.000
368	A	363	VAL	0	0.004	-0.007	26.592	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	364	ASP	-1	-0.850	-0.917	28.523	-0.107	-0.107	0.000	0.000	0.000	0.000
370	A	365	ASP	-1	-0.919	-0.969	28.181	-0.152	-0.152	0.000	0.000	0.000	0.000
371	A	366	ASN	0	-0.115	-0.060	23.376	-0.014	-0.014	0.000	0.000	0.000	0.000
372	A	367	ASP	-1	-0.927	-0.951	23.305	-0.220	-0.220	0.000	0.000	0.000	0.000
373	A	368	GLU	-1	-0.987	-0.984	22.958	-0.148	-0.148	0.000	0.000	0.000	0.000
374	A	369	ILE	0	-0.040	-0.034	24.074	0.010	0.010	0.000	0.000	0.000	0.000
375	A	370	GLN	0	-0.054	-0.017	26.853	0.011	0.011	0.000	0.000	0.000	0.000
376	A	371	ARG	1	0.764	0.813	27.299	0.090	0.090	0.000	0.000	0.000	0.000
377	A	372	ASN	0	0.021	0.020	32.578	0.003	0.003	0.000	0.000	0.000	0.000
378	A	373	LEU	0	0.002	-0.009	29.686	0.002	0.002	0.000	0.000	0.000	0.000
379	A	374	ASN	0	-0.006	-0.016	34.048	0.006	0.006	0.000	0.000	0.000	0.000
380	A	375	ASP	-1	-0.839	-0.913	37.459	-0.051	-0.051	0.000	0.000	0.000	0.000
381	A	376	THR	0	0.007	-0.007	39.393	0.001	0.001	0.000	0.000	0.000	0.000
382	A	377	ASN	0	-0.118	-0.055	41.685	0.003	0.003	0.000	0.000	0.000	0.000
383	A	378	TYR	0	0.000	0.009	37.887	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	379	ASN	0	0.017	0.019	38.259	0.002	0.002	0.000	0.000	0.000	0.000
385	A	380	ARG	1	0.757	0.862	35.982	0.027	0.027	0.000	0.000	0.000	0.000
386	A	381	MET	0	-0.036	-0.012	35.014	0.003	0.003	0.000	0.000	0.000	0.000
387	A	382	TRP	0	0.008	0.013	30.005	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	383	GLU	-1	-0.753	-0.835	27.424	-0.050	-0.050	0.000	0.000	0.000	0.000
389	A	384	TYR	0	-0.012	-0.008	18.769	-0.011	-0.011	0.000	0.000	0.000	0.000
390	A	385	ASN	0	-0.023	-0.023	18.433	-0.007	-0.007	0.000	0.000	0.000	0.000
391	A	386	ASN	0	-0.006	-0.008	21.687	0.014	0.014	0.000	0.000	0.000	0.000
392	A	387	ARG	1	0.874	0.938	21.652	0.005	0.005	0.000	0.000	0.000	0.000
393	A	388	GLY	0	0.062	0.032	24.088	0.008	0.008	0.000	0.000	0.000	0.000
394	A	389	VAL	0	0.023	0.020	26.763	-0.009	-0.009	0.000	0.000	0.000	0.000
395	A	390	GLY	0	0.078	0.042	29.113	-0.006	-0.006	0.000	0.000	0.000	0.000
396	A	391	SER	0	-0.093	-0.046	25.571	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	392	LYS	1	0.857	0.914	22.609	0.106	0.106	0.000	0.000	0.000	0.000

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