FMO DATABASE

FMODB ID: 39V8L

Calculation Name: 3CAI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CAI

Chain ID: A

ChEMBL ID:

UniProt ID: P9WQ67

Base Structure: X-ray

Registration Date: 2023-09-19

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	396
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6198767.018734
FMO2-HF: Nuclear repulsion	6053774.487283
FMO2-HF: Total energy	-144992.531451
FMO2-MP2: Total energy	-145420.174278

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:TYR)

Summations of interaction energy for fragment #1(A:3: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.
-44.931	-31.054	31.787	-13.904	-31.76	-0.059

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.027

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	VAL	0	0.015	0.002	2.419	-2.073	1.652	1.315	-1.517	-3.524	0.002
4	A	6	ALA	0	-0.018	0.002	3.238	0.350	0.104	0.098	0.507	-0.359	0.001
5	A	7	ARG	1	0.796	0.877	4.630	-0.550	-0.337	-0.001	-0.026	-0.185	0.000
6	A	8	VAL	0	-0.024	-0.015	2.677	-2.539	-0.424	0.770	-0.870	-2.015	0.009
7	A	9	ARG	1	0.806	0.870	5.371	0.921	1.026	-0.001	-0.002	-0.101	0.000
8	A	10	GLY	0	-0.005	0.014	7.555	0.186	0.186	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.045	-0.014	6.775	0.101	0.101	0.000	0.000	0.000	0.000
10	A	12	HIS	0	-0.009	0.001	7.231	0.195	0.195	0.000	0.000	0.000	0.000
11	A	13	PRO	0	0.016	-0.005	11.009	-0.068	-0.068	0.000	0.000	0.000	0.000
12	A	14	SER	0	0.036	0.033	14.013	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.030	0.028	8.519	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.069	-0.059	12.364	-0.084	-0.084	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.911	-0.952	15.215	-0.163	-0.163	0.000	0.000	0.000	0.000
16	A	18	GLY	0	-0.005	0.001	17.150	0.026	0.026	0.000	0.000	0.000	0.000
17	A	19	TRP	0	-0.071	-0.020	16.519	0.013	0.013	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.028	-0.009	13.451	-0.059	-0.059	0.000	0.000	0.000	0.000
19	A	21	HIS	0	-0.048	-0.047	11.185	0.034	0.034	0.000	0.000	0.000	0.000
20	A	22	PHE	0	-0.010	-0.016	10.946	-0.085	-0.085	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.801	-0.892	13.392	-0.055	-0.055	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.029	0.016	10.731	0.029	0.029	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.004	-0.002	12.616	0.043	0.043	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.017	0.003	15.366	0.008	0.008	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.021	-0.007	14.802	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	28	MET	0	-0.054	0.011	8.547	0.027	0.027	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.002	-0.004	10.420	0.021	0.021	0.000	0.000	0.000	0.000
28	A	30	ILE	0	-0.006	-0.009	10.864	0.066	0.066	0.000	0.000	0.000	0.000
29	A	31	PRO	0	-0.013	0.008	9.722	-0.056	-0.056	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.850	-0.915	11.844	-0.037	-0.037	0.000	0.000	0.000	0.000
31	A	33	SER	0	0.028	0.004	12.673	0.004	0.004	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.005	0.021	13.441	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.055	0.033	16.055	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	36	THR	0	-0.007	-0.003	18.203	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	37	THR	0	-0.031	-0.024	18.083	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.008	0.004	19.733	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	39	SER	0	-0.040	-0.027	22.082	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.099	-0.056	23.225	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.024	-0.011	24.157	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.048	0.029	25.874	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.930	0.980	27.773	0.007	0.007	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.861	0.912	29.108	0.004	0.004	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.005	0.000	28.578	0.000	0.000	0.000	0.000	0.000	0.000
44	A	46	GLY	0	-0.006	0.006	31.101	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.009	-0.007	33.765	0.002	0.002	0.000	0.000	0.000	0.000
46	A	48	SER	0	0.023	0.015	35.197	0.002	0.002	0.000	0.000	0.000	0.000
47	A	49	THR	0	0.037	0.016	32.309	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.021	0.002	34.890	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.033	0.003	38.641	0.000	0.000	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.002	-0.001	39.426	0.000	0.000	0.000	0.000	0.000	0.000
51	A	53	HIS	0	0.031	0.045	37.291	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	54	PRO	0	0.011	-0.016	35.086	0.001	0.001	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.014	-0.005	33.222	0.001	0.001	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.037	0.027	32.942	0.002	0.002	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.992	0.993	32.627	0.008	0.008	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.927	0.968	25.808	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	59	SER	0	0.007	-0.011	28.749	0.003	0.003	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.008	-0.005	29.530	0.004	0.004	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.000	0.003	27.649	0.002	0.002	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.025	-0.007	23.509	0.002	0.002	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.019	-0.003	24.360	0.007	0.007	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.914	-0.954	25.623	0.026	0.026	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.046	0.019	21.825	0.003	0.003	0.000	0.000	0.000	0.000
64	A	66	ALA	0	-0.013	-0.012	20.764	0.010	0.010	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.780	0.851	21.032	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.892	-0.932	20.980	0.018	0.018	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.002	0.002	16.624	0.003	0.003	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.016	-0.007	16.860	0.019	0.019	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.006	0.003	18.787	0.007	0.007	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.788	-0.877	16.122	0.019	0.019	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.046	-0.017	12.379	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.006	-0.004	15.329	0.021	0.021	0.000	0.000	0.000	0.000
73	A	75	ASN	0	-0.035	-0.010	18.010	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.002	-0.002	19.831	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.827	-0.918	22.836	0.015	0.015	0.000	0.000	0.000	0.000
76	A	78	PRO	0	0.048	0.018	24.143	0.007	0.007	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.013	-0.005	25.564	0.002	0.002	0.000	0.000	0.000	0.000
78	A	80	GLY	0	-0.007	-0.015	27.282	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	81	VAL	0	-0.029	-0.004	22.857	0.007	0.007	0.000	0.000	0.000	0.000
80	A	82	VAL	0	-0.024	-0.004	25.744	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.015	-0.016	22.809	0.010	0.010	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.029	0.001	25.366	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.004	0.000	24.993	0.008	0.008	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.754	-0.859	23.143	0.096	0.096	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.800	0.864	21.788	-0.116	-0.116	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.005	-0.004	24.719	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	89	VAL	0	-0.052	-0.023	27.258	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.036	-0.009	25.488	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.074	0.025	25.819	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.053	-0.045	29.810	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.004	0.011	32.364	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.018	0.010	29.889	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.012	0.025	33.350	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.951	-0.967	35.395	0.033	0.033	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.022	-0.002	36.344	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.026	-0.039	35.596	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.026	-0.005	38.241	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	100	SER	0	0.002	0.004	41.608	0.001	0.001	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.818	0.894	38.076	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	102	ALA	0	0.023	0.009	39.456	0.002	0.002	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.015	-0.005	41.335	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.010	-0.009	45.196	0.001	0.001	0.000	0.000	0.000	0.000
103	A	105	GLY	0	-0.009	0.001	47.701	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.056	-0.023	42.782	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.805	-0.861	40.872	0.036	0.036	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.012	0.005	36.301	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	ILE	0	-0.025	-0.007	33.561	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	110	VAL	0	0.025	0.031	31.840	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.028	-0.028	27.518	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.818	0.897	29.910	-0.054	-0.054	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.040	0.023	23.883	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.846	-0.877	24.459	0.107	0.107	0.000	0.000	0.000	0.000
113	A	115	ASP	-1	-0.751	-0.850	22.775	0.091	0.091	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.719	-0.840	25.097	0.049	0.049	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.039	-0.026	25.425	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	118	ASN	0	-0.039	-0.032	26.193	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	119	ILE	0	0.005	0.012	28.231	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.014	0.001	31.332	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	121	PRO	0	-0.040	-0.010	30.843	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	122	TRP	0	0.046	0.010	30.145	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.020	-0.003	35.315	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.894	0.934	32.975	-0.045	-0.045	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.021	-0.002	37.953	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.032	0.010	39.406	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	HIS	0	-0.017	-0.016	40.631	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	128	ARG	1	0.855	0.948	39.391	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	129	TYR	0	-0.024	-0.005	41.665	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.015	0.011	44.917	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	131	ALA	0	-0.052	0.002	42.021	0.000	0.000	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.893	0.933	42.229	-0.035	-0.035	0.000	0.000	0.000	0.000
131	A	133	VAL	0	0.049	0.021	37.550	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.733	0.854	38.345	-0.042	-0.042	0.000	0.000	0.000	0.000
133	A	135	TRP	0	0.054	0.004	32.030	0.001	0.001	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.018	0.025	31.326	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.828	-0.918	31.872	0.056	0.056	0.000	0.000	0.000	0.000
136	A	138	VAL	0	0.008	-0.006	28.093	0.004	0.004	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.821	-0.888	30.435	0.067	0.067	0.000	0.000	0.000	0.000
138	A	140	ILE	0	-0.046	-0.033	30.227	0.004	0.004	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.839	-0.890	30.693	0.071	0.071	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.042	-0.054	26.829	0.004	0.004	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.003	0.009	25.627	0.008	0.008	0.000	0.000	0.000	0.000
142	A	144	GLU	-1	-0.813	-0.906	23.461	0.143	0.143	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.010	-0.013	26.471	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	146	PRO	0	-0.011	0.002	28.579	0.003	0.003	0.000	0.000	0.000	0.000
145	A	147	THR	0	0.017	-0.001	28.647	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	148	TRP	0	0.043	0.008	31.137	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	149	GLN	0	0.000	0.009	31.732	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	150	TRP	0	0.070	0.014	29.293	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.927	-0.960	35.126	0.044	0.044	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.077	-0.031	38.153	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.048	-0.020	34.887	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	154	ILE	0	-0.010	0.011	34.234	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	155	SER	0	-0.017	-0.038	38.758	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	156	LYS	1	1.015	0.989	41.839	-0.027	-0.027	0.000	0.000	0.000	0.000
155	A	157	SER	0	-0.070	-0.029	44.064	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.012	0.008	37.393	0.001	0.001	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.852	0.924	39.215	-0.033	-0.033	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.006	0.007	34.963	0.000	0.000	0.000	0.000	0.000	0.000
159	A	161	VAL	0	0.026	0.006	31.140	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	162	ALA	0	-0.005	0.024	29.599	0.003	0.003	0.000	0.000	0.000	0.000
161	A	163	VAL	0	-0.020	-0.013	25.916	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	164	ASN	0	0.023	0.015	21.984	0.001	0.001	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.002	-0.028	18.188	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.036	0.012	17.626	0.008	0.008	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.034	0.004	19.755	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.007	-0.009	17.861	0.016	0.016	0.000	0.000	0.000	0.000
167	A	169	THR	0	-0.016	-0.014	18.588	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	170	LEU	0	0.031	0.019	20.480	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.031	0.031	17.257	0.005	0.005	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.022	0.013	17.878	0.025	0.025	0.000	0.000	0.000	0.000
171	A	173	VAL	0	-0.031	-0.020	17.091	0.001	0.001	0.000	0.000	0.000	0.000
172	A	174	THR	0	-0.023	-0.012	20.279	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.785	-0.863	22.864	0.101	0.101	0.000	0.000	0.000	0.000
174	A	176	LEU	0	0.031	-0.007	23.219	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.817	0.890	23.961	-0.101	-0.101	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.019	0.008	27.151	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	179	MET	0	-0.005	0.007	29.069	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	180	THR	0	0.025	-0.012	27.980	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	181	LYS	1	0.809	0.908	29.694	-0.056	-0.056	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.082	0.051	33.530	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.030	-0.016	32.516	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	184	HIS	0	-0.037	-0.039	30.590	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.899	-0.945	35.938	0.037	0.037	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.100	-0.047	38.510	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	187	GLY	0	-0.018	0.000	39.000	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	ALA	0	-0.078	-0.025	36.392	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.003	-0.004	32.990	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.002	0.002	27.691	0.001	0.001	0.000	0.000	0.000	0.000
189	A	191	VAL	0	-0.022	-0.021	27.664	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	VAL	0	0.037	0.006	22.170	0.001	0.001	0.000	0.000	0.000	0.000
191	A	193	ASP	-1	-0.759	-0.832	21.700	0.142	0.142	0.000	0.000	0.000	0.000
192	A	194	HIS	0	0.065	0.038	14.497	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	195	SER	0	-0.068	-0.069	16.989	0.041	0.041	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.007	0.013	16.064	0.021	0.021	0.000	0.000	0.000	0.000
195	A	197	ALA	0	0.029	0.007	14.087	0.036	0.036	0.000	0.000	0.000	0.000
196	A	198	ALA	0	-0.014	0.001	12.648	0.081	0.081	0.000	0.000	0.000	0.000
197	A	199	PRO	0	-0.022	-0.009	10.192	0.074	0.074	0.000	0.000	0.000	0.000
198	A	200	TYR	0	-0.056	-0.036	8.259	0.412	0.412	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.919	0.949	8.718	-0.343	-0.343	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.016	0.013	11.157	-0.026	-0.026	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.008	-0.004	13.320	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.727	-0.841	17.142	0.037	0.037	0.000	0.000	0.000	0.000
203	A	205	ILE	0	-0.001	0.003	19.255	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.787	0.882	22.508	-0.048	-0.048	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.958	-0.972	19.633	0.052	0.052	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.073	-0.068	21.100	0.001	0.001	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.829	-0.890	23.930	0.046	0.046	0.000	0.000	0.000	0.000
208	A	210	ALA	0	0.063	0.036	25.028	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	-0.805	-0.876	27.023	0.048	0.048	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.042	-0.024	26.870	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	213	VAL	0	0.034	0.026	20.612	0.004	0.004	0.000	0.000	0.000	0.000
212	A	214	THR	0	-0.036	-0.024	22.435	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	215	VAL	0	0.005	0.002	17.078	0.018	0.018	0.000	0.000	0.000	0.000
214	A	216	ASN	0	0.034	-0.019	17.738	-0.030	-0.030	0.000	0.000	0.000	0.000
215	A	217	ALA	0	0.042	0.022	15.667	0.024	0.024	0.000	0.000	0.000	0.000
216	A	218	HIS	0	-0.047	-0.017	14.614	0.043	0.043	0.000	0.000	0.000	0.000
217	A	219	ALA	0	0.022	0.009	14.520	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	220	TRP	0	-0.006	-0.022	9.911	0.036	0.036	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.036	0.035	10.010	0.105	0.105	0.000	0.000	0.000	0.000
220	A	222	GLY	0	-0.006	-0.033	12.233	-0.028	-0.028	0.000	0.000	0.000	0.000
221	A	223	PRO	0	-0.053	-0.032	15.147	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	224	PRO	0	0.017	0.014	18.818	0.015	0.015	0.000	0.000	0.000	0.000
223	A	225	ILE	0	-0.038	-0.020	20.370	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	226	GLY	0	0.017	0.014	20.260	0.021	0.021	0.000	0.000	0.000	0.000
225	A	227	ALA	0	-0.047	-0.030	21.107	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	228	MET	0	-0.026	-0.006	23.006	0.007	0.007	0.000	0.000	0.000	0.000
227	A	229	VAL	0	-0.001	0.005	21.446	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	230	PHE	0	0.044	0.010	24.745	0.003	0.003	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.773	0.885	26.669	-0.053	-0.053	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.769	-0.890	27.639	0.025	0.025	0.000	0.000	0.000	0.000
231	A	233	PRO	0	0.045	0.009	30.184	0.001	0.001	0.000	0.000	0.000	0.000
232	A	234	SER	0	-0.041	-0.011	32.587	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	235	VAL	0	0.023	0.006	33.013	0.000	0.000	0.000	0.000	0.000	0.000
234	A	236	MET	0	-0.057	0.021	30.749	0.001	0.001	0.000	0.000	0.000	0.000
235	A	237	ASN	0	-0.113	-0.073	33.393	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	238	SER	0	-0.050	-0.027	36.708	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	239	PHE	0	0.008	0.014	33.835	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	240	GLY	0	0.000	0.000	37.881	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	241	SER	0	-0.021	-0.018	38.447	0.002	0.002	0.000	0.000	0.000	0.000
240	A	242	VAL	0	0.010	-0.007	36.313	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	243	SER	0	-0.039	0.008	36.324	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	244	THR	0	-0.021	-0.017	38.225	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	245	ASN	0	-0.009	-0.014	38.960	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	246	PRO	0	0.014	0.010	41.313	0.001	0.001	0.000	0.000	0.000	0.000
245	A	247	TYR	0	-0.016	-0.013	42.332	0.000	0.000	0.000	0.000	0.000	0.000
246	A	248	ALA	0	-0.036	0.000	37.410	0.000	0.000	0.000	0.000	0.000	0.000
247	A	249	THR	0	-0.012	-0.015	37.037	0.000	0.000	0.000	0.000	0.000	0.000
248	A	250	GLY	0	0.045	0.017	33.599	0.001	0.001	0.000	0.000	0.000	0.000
249	A	251	PRO	0	0.032	0.008	29.189	0.000	0.000	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.021	0.011	31.622	0.002	0.002	0.000	0.000	0.000	0.000
251	A	253	ARG	1	0.901	0.945	33.488	-0.026	-0.026	0.000	0.000	0.000	0.000
252	A	254	LEU	0	-0.017	-0.007	32.089	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	255	GLU	-1	-0.716	-0.801	28.912	0.047	0.047	0.000	0.000	0.000	0.000
254	A	256	ILE	0	0.011	-0.003	32.946	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	257	GLY	0	0.014	0.015	33.767	0.002	0.002	0.000	0.000	0.000	0.000
256	A	258	VAL	0	-0.061	-0.032	33.000	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	HIS	0	0.039	0.008	28.540	0.003	0.003	0.000	0.000	0.000	0.000
258	A	260	GLN	0	0.027	0.017	26.772	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	PHE	0	0.018	-0.005	26.073	0.004	0.004	0.000	0.000	0.000	0.000
260	A	262	GLY	0	0.010	-0.001	25.336	0.002	0.002	0.000	0.000	0.000	0.000
261	A	263	LEU	0	0.035	0.012	22.305	0.002	0.002	0.000	0.000	0.000	0.000
262	A	264	LEU	0	0.020	0.013	21.212	0.013	0.013	0.000	0.000	0.000	0.000
263	A	265	ALA	0	0.013	-0.005	20.983	0.008	0.008	0.000	0.000	0.000	0.000
264	A	266	GLY	0	0.011	0.002	18.315	0.006	0.006	0.000	0.000	0.000	0.000
265	A	267	VAL	0	0.023	0.011	16.713	0.028	0.028	0.000	0.000	0.000	0.000
266	A	268	VAL	0	0.033	0.034	16.063	0.032	0.032	0.000	0.000	0.000	0.000
267	A	269	ALA	0	-0.007	-0.004	15.309	0.015	0.015	0.000	0.000	0.000	0.000
268	A	270	SER	0	-0.026	-0.016	12.523	0.042	0.042	0.000	0.000	0.000	0.000
269	A	271	ILE	0	0.011	0.010	11.247	0.114	0.114	0.000	0.000	0.000	0.000
270	A	272	GLU	-1	-0.766	-0.885	11.226	0.030	0.030	0.000	0.000	0.000	0.000
271	A	273	TYR	0	-0.089	-0.046	6.490	0.242	0.242	0.000	0.000	0.000	0.000
272	A	274	LEU	0	0.018	0.000	7.010	0.251	0.251	0.000	0.000	0.000	0.000
273	A	275	ALA	0	-0.036	-0.017	6.800	-0.063	-0.063	0.000	0.000	0.000	0.000
274	A	276	ALA	0	0.014	0.014	7.437	-0.230	-0.230	0.000	0.000	0.000	0.000
275	A	277	LEU	0	0.009	0.016	2.079	-0.850	-0.181	1.582	-0.593	-1.658	0.002
276	A	278	ASP	-1	-0.827	-0.873	2.856	-8.064	-4.932	1.226	-1.535	-2.823	-0.013
277	A	279	GLU	-1	-0.867	-0.925	4.504	0.035	0.094	-0.001	-0.018	-0.042	0.000
278	A	280	SER	0	-0.099	-0.060	5.611	0.320	0.320	0.000	0.000	0.000	0.000
279	A	281	ALA	0	0.003	0.010	7.747	0.178	0.178	0.000	0.000	0.000	0.000
280	A	282	ARG	1	0.883	0.930	9.514	0.541	0.541	0.000	0.000	0.000	0.000
281	A	283	GLY	0	0.062	0.040	13.279	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	284	SER	0	-0.065	-0.077	15.872	0.010	0.010	0.000	0.000	0.000	0.000
283	A	285	ARG	1	0.777	0.854	13.576	-0.064	-0.064	0.000	0.000	0.000	0.000
284	A	286	ARG	1	0.820	0.893	13.176	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.820	-0.866	13.930	-0.128	-0.128	0.000	0.000	0.000	0.000
286	A	288	ARG	1	0.809	0.886	10.540	0.052	0.052	0.000	0.000	0.000	0.000
287	A	289	LEU	0	0.000	0.002	8.985	-0.107	-0.107	0.000	0.000	0.000	0.000
288	A	290	ALA	0	0.025	0.020	8.773	0.020	0.020	0.000	0.000	0.000	0.000
289	A	291	VAL	0	-0.008	-0.006	7.040	-0.014	-0.014	0.000	0.000	0.000	0.000
290	A	292	SER	0	0.004	0.000	4.810	-0.641	-0.641	0.000	0.000	0.000	0.000
291	A	293	MET	0	-0.011	0.001	4.053	-0.479	-0.134	0.000	-0.069	-0.277	0.000
292	A	294	GLN	0	-0.010	0.010	6.313	0.462	0.462	0.000	0.000	0.000	0.000
293	A	295	SER	0	-0.069	-0.063	2.481	-5.678	-1.967	1.585	-2.112	-3.184	-0.019
294	A	296	ALA	0	0.012	-0.004	2.348	-2.143	0.812	5.074	-3.224	-4.805	0.000
295	A	297	ASP	-1	-0.810	-0.905	3.362	3.236	0.786	0.124	3.142	-0.816	0.001
296	A	298	ALA	0	-0.003	0.014	4.841	-0.075	-0.075	0.000	0.000	0.000	0.000
297	A	299	TYR	0	-0.096	-0.070	2.515	-5.071	-1.904	5.138	-1.689	-6.615	-0.003
298	A	300	LEU	0	-0.002	-0.018	4.294	-1.337	-0.914	0.000	-0.063	-0.360	0.000
299	A	301	ASN	0	-0.012	-0.010	6.778	-0.492	-0.492	0.000	0.000	0.000	0.000
300	A	302	ARG	1	0.988	1.004	4.522	-1.591	-1.502	-0.001	-0.002	-0.085	0.000
301	A	303	VAL	0	-0.024	-0.019	6.287	-0.153	-0.153	0.000	0.000	0.000	0.000
302	A	304	PHE	0	0.010	0.009	9.461	-0.103	-0.103	0.000	0.000	0.000	0.000
303	A	305	ASP	-1	-0.862	-0.933	11.962	0.302	0.302	0.000	0.000	0.000	0.000
304	A	306	TYR	0	-0.091	-0.064	12.487	-0.028	-0.028	0.000	0.000	0.000	0.000
305	A	307	LEU	0	0.027	0.013	13.418	-0.032	-0.032	0.000	0.000	0.000	0.000
306	A	308	MET	0	-0.005	0.002	15.110	-0.025	-0.025	0.000	0.000	0.000	0.000
307	A	309	VAL	0	-0.048	-0.030	17.167	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	310	SER	0	-0.009	-0.008	17.223	-0.015	-0.015	0.000	0.000	0.000	0.000
309	A	311	LEU	0	-0.027	-0.006	18.073	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	312	ARG	1	0.954	0.975	20.296	-0.123	-0.123	0.000	0.000	0.000	0.000
311	A	313	SER	0	-0.077	-0.034	22.676	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	314	LEU	0	0.002	0.009	22.952	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	315	PRO	0	0.006	-0.003	26.053	0.002	0.002	0.000	0.000	0.000	0.000
314	A	316	LEU	0	-0.035	-0.015	28.697	0.001	0.001	0.000	0.000	0.000	0.000
315	A	317	VAL	0	-0.013	-0.005	22.854	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	318	MET	0	-0.011	0.005	26.221	0.006	0.006	0.000	0.000	0.000	0.000
317	A	319	LEU	0	0.004	-0.014	20.987	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	320	ILE	0	-0.027	-0.004	23.839	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	321	GLY	0	0.018	0.019	23.705	0.008	0.008	0.000	0.000	0.000	0.000
320	A	322	ARG	1	0.736	0.839	23.790	-0.090	-0.090	0.000	0.000	0.000	0.000
321	A	323	PRO	0	-0.036	-0.013	20.733	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	324	GLU	-1	-0.930	-0.957	22.324	0.140	0.140	0.000	0.000	0.000	0.000
323	A	325	ALA	0	-0.046	-0.024	18.822	0.018	0.018	0.000	0.000	0.000	0.000
324	A	326	GLN	0	-0.028	-0.032	16.833	-0.016	-0.016	0.000	0.000	0.000	0.000
325	A	327	ILE	0	-0.029	0.003	12.961	0.056	0.056	0.000	0.000	0.000	0.000
326	A	328	PRO	0	0.000	-0.002	9.152	-0.059	-0.059	0.000	0.000	0.000	0.000
327	A	329	VAL	0	-0.024	-0.024	12.002	-0.064	-0.064	0.000	0.000	0.000	0.000
328	A	330	VAL	0	-0.005	-0.001	14.841	0.006	0.006	0.000	0.000	0.000	0.000
329	A	331	SER	0	0.041	0.003	18.272	-0.020	-0.020	0.000	0.000	0.000	0.000
330	A	332	PHE	0	-0.032	-0.014	19.873	0.004	0.004	0.000	0.000	0.000	0.000
331	A	333	ALA	0	0.079	0.049	23.997	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	334	VAL	0	0.020	0.004	26.221	0.001	0.001	0.000	0.000	0.000	0.000
333	A	335	HIS	0	0.046	0.024	28.721	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	336	LYS	1	0.844	0.907	32.203	-0.018	-0.018	0.000	0.000	0.000	0.000
335	A	337	VAL	0	-0.037	-0.022	30.030	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	338	PRO	0	0.013	0.011	30.234	0.002	0.002	0.000	0.000	0.000	0.000
337	A	339	ALA	0	0.058	0.032	26.422	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	340	ASP	-1	-0.859	-0.932	26.572	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	341	ARG	1	0.950	0.970	27.910	0.001	0.001	0.000	0.000	0.000	0.000
340	A	342	VAL	0	-0.042	-0.013	23.992	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	343	VAL	0	0.035	0.007	22.397	-0.008	-0.008	0.000	0.000	0.000	0.000
342	A	344	GLN	0	-0.073	-0.038	23.898	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	345	ARG	1	0.867	0.949	25.633	0.023	0.023	0.000	0.000	0.000	0.000
344	A	346	LEU	0	-0.023	-0.012	19.685	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	347	ALA	0	0.056	0.032	21.892	-0.014	-0.014	0.000	0.000	0.000	0.000
346	A	348	ASP	-1	-0.898	-0.954	23.165	-0.045	-0.045	0.000	0.000	0.000	0.000
347	A	349	ASN	0	-0.137	-0.079	21.990	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	350	GLY	0	0.025	0.029	20.411	-0.015	-0.015	0.000	0.000	0.000	0.000
349	A	351	ILE	0	-0.048	-0.036	16.611	-0.026	-0.026	0.000	0.000	0.000	0.000
350	A	352	LEU	0	-0.009	0.003	16.196	0.026	0.026	0.000	0.000	0.000	0.000
351	A	353	ALA	0	-0.007	-0.015	16.379	-0.011	-0.011	0.000	0.000	0.000	0.000
352	A	354	ILE	0	-0.009	0.001	17.287	0.001	0.001	0.000	0.000	0.000	0.000
353	A	355	ALA	0	0.027	0.019	20.778	0.005	0.005	0.000	0.000	0.000	0.000
354	A	356	ASN	0	-0.068	-0.047	22.421	0.000	0.000	0.000	0.000	0.000	0.000
355	A	357	THR	0	0.019	0.001	24.824	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	358	GLY	0	0.014	0.010	26.763	0.005	0.005	0.000	0.000	0.000	0.000
357	A	359	SER	0	0.013	0.031	25.425	0.005	0.005	0.000	0.000	0.000	0.000
358	A	360	ARG	1	0.884	0.891	27.388	-0.051	-0.051	0.000	0.000	0.000	0.000
359	A	361	VAL	0	0.006	0.010	25.476	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	362	LEU	0	0.011	0.001	25.289	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	363	ASP	-1	-0.873	-0.923	29.225	0.040	0.040	0.000	0.000	0.000	0.000
362	A	364	VAL	0	-0.069	-0.038	31.711	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	365	LEU	0	-0.041	-0.012	28.613	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	366	GLY	0	0.018	0.027	32.699	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	367	VAL	0	-0.042	-0.024	28.550	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	368	ASN	0	-0.062	-0.067	29.357	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	369	ASP	-1	-0.927	-0.937	32.527	0.029	0.029	0.000	0.000	0.000	0.000
368	A	370	VAL	0	-0.044	-0.042	34.973	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	371	GLY	0	-0.032	-0.005	32.878	0.001	0.001	0.000	0.000	0.000	0.000
370	A	372	GLY	0	0.058	0.040	29.902	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	373	ALA	0	-0.010	-0.008	25.312	0.000	0.000	0.000	0.000	0.000	0.000
372	A	374	VAL	0	-0.032	-0.013	20.849	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	375	THR	0	-0.027	-0.022	18.051	0.007	0.007	0.000	0.000	0.000	0.000
374	A	376	VAL	0	-0.011	-0.010	15.568	-0.019	-0.019	0.000	0.000	0.000	0.000
375	A	377	GLY	0	0.030	0.005	13.050	0.042	0.042	0.000	0.000	0.000	0.000
376	A	378	LEU	0	-0.031	0.002	7.749	-0.095	-0.095	0.000	0.000	0.000	0.000
377	A	379	ALA	0	0.073	0.032	6.905	0.252	0.252	0.000	0.000	0.000	0.000
378	A	380	HIS	1	0.834	0.890	2.588	-4.551	-2.618	0.800	-0.917	-1.816	0.010
379	A	381	TYR	0	0.106	0.068	1.716	-15.741	-21.921	14.080	-4.892	-3.008	-0.049
380	A	382	SER	0	0.037	0.043	4.538	0.482	0.594	-0.001	-0.024	-0.087	0.000
381	A	383	THR	0	-0.030	-0.034	5.554	-0.417	-0.417	0.000	0.000	0.000	0.000
382	A	384	MET	0	0.042	0.020	7.822	0.171	0.171	0.000	0.000	0.000	0.000
383	A	385	ALA	0	0.019	0.017	10.704	0.073	0.073	0.000	0.000	0.000	0.000
384	A	386	GLU	-1	-0.730	-0.821	9.518	-0.787	-0.787	0.000	0.000	0.000	0.000
385	A	387	VAL	0	0.009	0.017	11.248	0.059	0.059	0.000	0.000	0.000	0.000
386	A	388	ASP	-1	-0.765	-0.849	13.742	-0.023	-0.023	0.000	0.000	0.000	0.000
387	A	389	GLN	0	-0.047	-0.018	15.572	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	390	LEU	0	0.015	0.017	15.595	0.024	0.024	0.000	0.000	0.000	0.000
389	A	391	VAL	0	0.030	0.007	17.559	0.022	0.022	0.000	0.000	0.000	0.000
390	A	392	ARG	1	0.806	0.869	18.673	0.085	0.085	0.000	0.000	0.000	0.000
391	A	393	ALA	0	0.020	0.017	21.213	0.009	0.009	0.000	0.000	0.000	0.000
392	A	394	LEU	0	0.007	0.014	20.526	0.010	0.010	0.000	0.000	0.000	0.000
393	A	395	ALA	0	0.003	-0.001	23.753	0.007	0.007	0.000	0.000	0.000	0.000
394	A	396	SER	0	-0.095	-0.036	25.766	0.003	0.003	0.000	0.000	0.000	0.000
395	A	397	LEU	0	-0.051	-0.019	26.427	0.001	0.001	0.000	0.000	0.000	0.000
396	A	398	GLY	0	-0.003	-0.002	29.491	0.003	0.003	0.000	0.000	0.000	0.000

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