FMO DATABASE

FMODB ID: N9GJQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6187754.029214
FMO2-HF: Nuclear repulsion	6042762.875407
FMO2-HF: Total energy	-144991.153807
FMO2-MP2: Total energy	-145419.000206

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.
-39.418	-27.082	28.988	-12.875	-28.451	-0.037

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 : -0.027 / q_NPA : -0.035

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	0.000	-0.009	2.461	-1.528	2.191	1.146	-1.436	-3.429	0.004
4	A	6	ALA	0	-0.012	-0.002	3.282	0.472	0.224	0.084	0.538	-0.373	0.001
5	A	7	ARG	1	0.823	0.909	4.829	-2.020	-2.020	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.020	-0.011	2.423	-2.722	-1.453	2.361	-1.030	-2.600	0.011
7	A	9	ARG	1	0.861	0.907	5.260	0.808	0.942	-0.001	-0.005	-0.127	0.000
8	A	10	GLY	0	0.013	0.024	7.164	0.062	0.062	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.062	-0.025	6.967	0.020	0.020	0.000	0.000	0.000	0.000
10	A	12	HIS	0	-0.023	-0.009	7.288	0.231	0.231	0.000	0.000	0.000	0.000
11	A	13	PRO	0	0.007	-0.004	10.926	-0.104	-0.104	0.000	0.000	0.000	0.000
12	A	14	SER	0	0.006	0.011	14.110	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.001	0.008	8.362	-0.079	-0.079	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.038	-0.022	12.599	0.015	0.015	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.905	-0.952	14.628	-0.135	-0.135	0.000	0.000	0.000	0.000
16	A	18	GLY	0	-0.027	-0.014	16.556	0.023	0.023	0.000	0.000	0.000	0.000
17	A	19	TRP	0	-0.047	-0.009	16.467	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.028	-0.010	12.923	-0.055	-0.055	0.000	0.000	0.000	0.000
19	A	21	HIS	0	-0.028	-0.020	11.251	0.053	0.053	0.000	0.000	0.000	0.000
20	A	22	PHE	0	-0.019	-0.014	11.306	-0.117	-0.117	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.810	-0.921	13.434	-0.094	-0.094	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.017	0.004	10.654	0.048	0.048	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.017	-0.003	12.651	0.060	0.060	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.022	0.000	15.692	0.018	0.018	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.023	-0.011	14.926	0.014	0.014	0.000	0.000	0.000	0.000
26	A	28	MET	0	-0.071	-0.007	8.712	0.079	0.079	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.002	-0.009	10.068	0.028	0.028	0.000	0.000	0.000	0.000
28	A	30	ILE	0	0.005	-0.005	11.083	0.117	0.117	0.000	0.000	0.000	0.000
29	A	31	PRO	0	-0.039	-0.001	9.620	-0.051	-0.051	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.861	-0.939	11.845	0.248	0.248	0.000	0.000	0.000	0.000
31	A	33	SER	0	0.002	-0.002	12.745	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.019	0.015	13.255	-0.047	-0.047	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.053	0.030	15.891	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	36	THR	0	0.018	0.007	18.128	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	37	THR	0	-0.035	-0.022	18.152	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.005	0.013	19.795	-0.026	-0.026	0.000	0.000	0.000	0.000
37	A	39	SER	0	-0.030	-0.002	22.101	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.091	-0.054	23.340	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.005	-0.001	24.246	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.016	0.004	25.923	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.930	0.979	27.770	-0.117	-0.117	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.858	0.918	28.981	-0.129	-0.129	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.016	0.001	28.213	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.026	0.016	30.916	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.004	-0.011	33.643	0.003	0.003	0.000	0.000	0.000	0.000
46	A	48	SER	0	0.012	0.006	35.251	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	49	THR	0	0.039	0.015	32.561	0.002	0.002	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.014	0.006	35.191	0.000	0.000	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.026	0.009	38.903	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.002	-0.010	39.546	0.004	0.004	0.000	0.000	0.000	0.000
51	A	53	HIS	0	0.030	0.040	37.106	0.005	0.005	0.000	0.000	0.000	0.000
52	A	54	PRO	0	0.034	-0.002	35.312	0.004	0.004	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.008	-0.018	33.424	0.006	0.006	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.045	0.042	33.139	0.006	0.006	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.987	0.991	32.209	-0.115	-0.115	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.899	0.953	26.635	-0.155	-0.155	0.000	0.000	0.000	0.000
57	A	59	SER	0	0.038	0.009	28.807	0.012	0.012	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.013	0.000	29.311	0.004	0.004	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.002	0.003	27.592	0.003	0.003	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.015	0.018	23.439	0.010	0.010	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.026	-0.006	24.460	0.010	0.010	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.926	-0.967	25.719	0.156	0.156	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.074	0.036	21.908	0.006	0.006	0.000	0.000	0.000	0.000
64	A	66	ALA	0	-0.033	-0.023	20.945	0.020	0.020	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.780	0.854	21.164	-0.115	-0.115	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.903	-0.953	21.747	0.192	0.192	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.031	-0.007	16.920	0.008	0.008	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.023	-0.009	17.224	0.016	0.016	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.030	-0.009	18.806	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.785	-0.894	16.309	0.228	0.228	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.043	-0.012	12.538	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.010	-0.007	15.636	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	75	ASN	0	-0.014	-0.003	18.332	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	76	ALA	0	-0.002	-0.005	19.971	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.847	-0.924	23.161	0.116	0.116	0.000	0.000	0.000	0.000
76	A	78	PRO	0	0.073	0.028	24.393	0.000	0.000	0.000	0.000	0.000	0.000
77	A	79	GLY	0	-0.017	-0.016	25.543	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	80	GLY	0	-0.014	-0.017	27.362	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	81	VAL	0	-0.042	-0.006	22.976	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	82	VAL	0	-0.032	-0.007	25.883	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.014	-0.017	22.818	0.009	0.009	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.041	0.000	25.517	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.001	0.004	25.330	0.013	0.013	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.765	-0.878	23.530	0.114	0.114	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.873	0.927	21.852	-0.095	-0.095	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.007	-0.009	24.648	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	89	VAL	0	-0.046	-0.019	27.298	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.017	-0.002	25.492	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.070	0.022	26.077	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.038	-0.019	29.911	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.002	0.009	32.315	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.008	0.000	30.272	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.003	0.006	33.565	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-1.011	-1.024	35.553	0.040	0.040	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.038	-0.002	36.463	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.030	-0.021	36.059	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.001	0.000	38.631	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	100	SER	0	0.009	0.002	42.049	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.885	0.942	38.136	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.007	-0.001	39.611	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.019	-0.009	41.400	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.012	-0.003	45.197	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	105	GLY	0	-0.033	-0.013	47.959	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.063	-0.025	42.954	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.931	-0.968	41.126	0.001	0.001	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.009	-0.002	36.305	0.002	0.002	0.000	0.000	0.000	0.000
107	A	109	ILE	0	-0.013	-0.001	33.584	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	110	VAL	0	0.009	0.011	32.360	0.005	0.005	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.039	0.009	27.567	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.854	0.915	29.848	0.017	0.017	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.005	0.002	24.133	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.859	-0.923	24.954	0.037	0.037	0.000	0.000	0.000	0.000
113	A	115	ASP	-1	-0.824	-0.909	23.277	0.042	0.042	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.709	-0.845	25.321	0.013	0.013	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.045	-0.032	25.574	0.001	0.001	0.000	0.000	0.000	0.000
116	A	118	ASN	0	-0.029	-0.011	26.465	0.005	0.005	0.000	0.000	0.000	0.000
117	A	119	ILE	0	0.016	0.016	28.446	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.004	-0.003	31.436	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	121	PRO	0	-0.034	-0.018	31.412	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	122	TRP	0	0.037	0.007	30.538	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.011	-0.001	35.360	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.910	0.961	33.824	-0.035	-0.035	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.022	-0.010	38.306	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.039	0.016	39.708	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	127	HIS	0	-0.026	-0.007	41.323	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	128	ARG	1	0.880	0.958	39.186	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	129	TYR	0	-0.022	-0.005	42.314	0.001	0.001	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.016	0.002	44.967	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	131	ALA	0	-0.062	0.001	42.134	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.937	0.968	42.993	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	VAL	0	0.027	0.004	37.581	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.882	0.938	38.763	0.002	0.002	0.000	0.000	0.000	0.000
133	A	135	TRP	0	0.038	0.008	32.088	0.003	0.003	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.019	0.026	31.767	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.841	-0.930	32.419	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	138	VAL	0	0.001	-0.006	28.153	0.000	0.000	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.862	-0.923	30.410	-0.063	-0.063	0.000	0.000	0.000	0.000
138	A	140	ILE	0	-0.028	-0.036	30.447	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.923	-0.954	31.147	-0.093	-0.093	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.039	-0.026	27.110	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.013	0.012	25.892	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	144	GLU	-1	-0.889	-0.943	24.144	-0.067	-0.067	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.010	-0.008	26.977	0.002	0.002	0.000	0.000	0.000	0.000
144	A	146	PRO	0	0.003	0.008	28.789	0.001	0.001	0.000	0.000	0.000	0.000
145	A	147	THR	0	0.012	-0.005	28.894	0.005	0.005	0.000	0.000	0.000	0.000
146	A	148	TRP	0	0.044	0.007	31.342	0.005	0.005	0.000	0.000	0.000	0.000
147	A	149	GLN	0	-0.007	0.011	32.005	0.004	0.004	0.000	0.000	0.000	0.000
148	A	150	TRP	0	0.040	-0.006	29.764	0.005	0.005	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.921	-0.953	35.434	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.050	-0.012	38.552	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.090	-0.047	35.250	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	ILE	0	-0.033	0.001	34.528	0.003	0.003	0.000	0.000	0.000	0.000
153	A	155	SER	0	0.032	0.019	39.039	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	LYS	1	1.018	0.994	41.946	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	157	SER	0	-0.040	-0.019	44.301	0.002	0.002	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.038	0.033	37.478	0.001	0.001	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.879	0.941	39.493	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.005	0.003	35.130	0.003	0.003	0.000	0.000	0.000	0.000
159	A	161	VAL	0	0.045	0.022	31.236	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	162	ALA	0	-0.024	0.016	29.806	0.005	0.005	0.000	0.000	0.000	0.000
161	A	163	VAL	0	-0.014	-0.018	26.270	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	164	ASN	0	0.016	0.019	22.381	0.006	0.006	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.014	-0.054	18.604	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.039	0.007	17.972	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	167	SER	0	0.018	0.046	19.994	0.009	0.009	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.018	-0.004	17.755	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	THR	0	-0.040	-0.020	18.736	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	170	LEU	0	0.030	-0.003	20.353	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.020	0.026	17.487	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.007	0.012	17.915	0.005	0.005	0.000	0.000	0.000	0.000
171	A	173	VAL	0	-0.033	-0.026	17.043	0.025	0.025	0.000	0.000	0.000	0.000
172	A	174	THR	0	-0.002	0.003	20.121	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.839	-0.900	23.009	-0.025	-0.025	0.000	0.000	0.000	0.000
174	A	176	LEU	0	0.030	-0.008	24.125	0.001	0.001	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.883	0.935	24.424	0.040	0.040	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.019	0.003	27.676	0.004	0.004	0.000	0.000	0.000	0.000
177	A	179	MET	0	0.000	0.011	29.271	0.004	0.004	0.000	0.000	0.000	0.000
178	A	180	THR	0	0.028	0.003	28.279	0.004	0.004	0.000	0.000	0.000	0.000
179	A	181	LYS	1	0.870	0.945	30.048	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.071	0.044	33.697	0.002	0.002	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.035	-0.018	32.631	0.001	0.001	0.000	0.000	0.000	0.000
182	A	184	HIS	0	-0.074	-0.054	30.720	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.899	-0.933	35.989	0.007	0.007	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.116	-0.053	38.760	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	GLY	0	-0.035	-0.006	39.257	0.001	0.001	0.000	0.000	0.000	0.000
186	A	188	ALA	0	-0.079	-0.042	36.483	0.002	0.002	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.036	-0.016	33.279	0.002	0.002	0.000	0.000	0.000	0.000
188	A	190	VAL	0	0.005	-0.002	28.237	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	191	VAL	0	-0.030	-0.027	27.771	0.006	0.006	0.000	0.000	0.000	0.000
190	A	192	VAL	0	0.028	-0.001	22.391	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	193	ASP	-1	-0.771	-0.860	22.303	0.115	0.115	0.000	0.000	0.000	0.000
192	A	194	HIS	0	0.053	0.047	15.035	-0.037	-0.037	0.000	0.000	0.000	0.000
193	A	195	SER	0	-0.066	-0.065	17.417	0.036	0.036	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.012	0.003	16.480	0.030	0.030	0.000	0.000	0.000	0.000
195	A	197	ALA	0	0.043	0.015	14.644	0.019	0.019	0.000	0.000	0.000	0.000
196	A	198	ALA	0	-0.012	0.011	13.091	0.055	0.055	0.000	0.000	0.000	0.000
197	A	199	PRO	0	-0.025	-0.015	10.031	0.096	0.096	0.000	0.000	0.000	0.000
198	A	200	TYR	0	-0.071	-0.065	8.393	0.375	0.375	0.000	0.000	0.000	0.000
199	A	201	ARG	1	1.019	1.020	9.500	-0.056	-0.056	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.007	0.011	11.480	0.025	0.025	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.025	-0.005	13.731	-0.041	-0.041	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.731	-0.859	17.477	0.093	0.093	0.000	0.000	0.000	0.000
203	A	205	ILE	0	-0.041	-0.035	19.616	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.821	0.911	22.779	-0.092	-0.092	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.926	-0.947	20.111	0.011	0.011	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.073	-0.043	21.659	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.883	-0.940	24.548	0.025	0.025	0.000	0.000	0.000	0.000
208	A	210	ALA	0	0.035	0.020	25.068	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	-0.802	-0.901	27.085	0.047	0.047	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.036	-0.014	27.054	0.006	0.006	0.000	0.000	0.000	0.000
211	A	213	VAL	0	0.038	0.027	20.658	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	214	THR	0	-0.031	-0.009	22.809	0.003	0.003	0.000	0.000	0.000	0.000
213	A	215	VAL	0	-0.007	-0.005	17.386	0.005	0.005	0.000	0.000	0.000	0.000
214	A	216	ASN	0	0.042	-0.005	18.191	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	217	ALA	0	0.028	0.008	16.040	0.021	0.021	0.000	0.000	0.000	0.000
216	A	218	HIS	0	-0.027	-0.005	15.015	0.067	0.067	0.000	0.000	0.000	0.000
217	A	219	ALA	0	0.021	0.015	14.664	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	220	TRP	0	-0.013	-0.026	10.042	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.027	0.032	10.543	0.142	0.142	0.000	0.000	0.000	0.000
220	A	222	GLY	0	-0.018	-0.033	12.713	0.011	0.011	0.000	0.000	0.000	0.000
221	A	223	PRO	0	-0.042	-0.020	15.190	-0.041	-0.041	0.000	0.000	0.000	0.000
222	A	224	PRO	0	0.010	0.006	18.898	0.011	0.011	0.000	0.000	0.000	0.000
223	A	225	ILE	0	-0.019	-0.003	20.431	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	226	GLY	0	0.006	0.004	20.646	0.020	0.020	0.000	0.000	0.000	0.000
225	A	227	ALA	0	-0.038	-0.029	21.264	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	228	MET	0	-0.020	-0.003	23.099	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	229	VAL	0	-0.012	-0.008	21.796	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	230	PHE	0	0.025	-0.001	25.074	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.852	0.936	26.954	-0.046	-0.046	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.839	-0.938	27.964	0.057	0.057	0.000	0.000	0.000	0.000
231	A	233	PRO	0	0.022	-0.011	30.225	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	234	SER	0	-0.037	-0.005	32.819	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	235	VAL	0	0.049	0.026	33.287	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	236	MET	0	-0.040	0.020	31.507	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	ASN	0	-0.100	-0.058	33.938	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	238	SER	0	-0.044	-0.022	37.300	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	239	PHE	0	0.006	0.007	34.259	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	240	GLY	0	-0.016	-0.016	38.166	0.001	0.001	0.000	0.000	0.000	0.000
239	A	241	SER	0	-0.034	-0.033	38.531	0.004	0.004	0.000	0.000	0.000	0.000
240	A	242	VAL	0	0.030	0.014	35.966	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	243	SER	0	-0.016	0.020	37.238	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	244	THR	0	-0.012	-0.018	38.586	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	245	ASN	0	-0.014	-0.007	39.133	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	246	PRO	0	0.030	0.011	41.197	0.001	0.001	0.000	0.000	0.000	0.000
245	A	247	TYR	0	-0.044	-0.023	42.675	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	248	ALA	0	-0.019	0.013	37.488	0.004	0.004	0.000	0.000	0.000	0.000
247	A	249	THR	0	0.002	-0.018	37.313	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	250	GLY	0	0.031	0.008	33.937	0.004	0.004	0.000	0.000	0.000	0.000
249	A	251	PRO	0	0.059	0.031	29.439	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.015	0.010	31.758	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	253	ARG	1	0.897	0.952	33.676	-0.061	-0.061	0.000	0.000	0.000	0.000
252	A	254	LEU	0	-0.022	-0.013	32.341	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	255	GLU	-1	-0.707	-0.795	29.166	0.116	0.116	0.000	0.000	0.000	0.000
254	A	256	ILE	0	0.008	0.003	33.110	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	257	GLY	0	-0.015	-0.008	33.632	0.003	0.003	0.000	0.000	0.000	0.000
256	A	258	VAL	0	-0.050	-0.024	33.101	0.003	0.003	0.000	0.000	0.000	0.000
257	A	259	HIS	0	0.020	-0.003	28.932	0.006	0.006	0.000	0.000	0.000	0.000
258	A	260	GLN	0	0.023	0.009	26.936	0.004	0.004	0.000	0.000	0.000	0.000
259	A	261	PHE	0	0.031	0.006	26.295	0.012	0.012	0.000	0.000	0.000	0.000
260	A	262	GLY	0	0.016	0.000	25.407	0.013	0.013	0.000	0.000	0.000	0.000
261	A	263	LEU	0	0.034	0.014	22.422	0.017	0.017	0.000	0.000	0.000	0.000
262	A	264	LEU	0	0.017	0.009	21.474	0.025	0.025	0.000	0.000	0.000	0.000
263	A	265	ALA	0	0.015	-0.015	21.182	0.019	0.019	0.000	0.000	0.000	0.000
264	A	266	GLY	0	0.016	-0.006	18.693	0.028	0.028	0.000	0.000	0.000	0.000
265	A	267	VAL	0	0.021	0.016	16.965	0.050	0.050	0.000	0.000	0.000	0.000
266	A	268	VAL	0	0.025	0.032	16.183	0.048	0.048	0.000	0.000	0.000	0.000
267	A	269	ALA	0	0.000	0.003	15.454	0.042	0.042	0.000	0.000	0.000	0.000
268	A	270	SER	0	-0.030	-0.022	12.718	0.079	0.079	0.000	0.000	0.000	0.000
269	A	271	ILE	0	0.016	0.010	11.295	0.132	0.132	0.000	0.000	0.000	0.000
270	A	272	GLU	-1	-0.865	-0.944	11.232	0.494	0.494	0.000	0.000	0.000	0.000
271	A	273	TYR	0	-0.087	-0.057	6.090	0.398	0.398	0.000	0.000	0.000	0.000
272	A	274	LEU	0	0.001	-0.003	6.925	0.329	0.329	0.000	0.000	0.000	0.000
273	A	275	ALA	0	0.012	-0.004	6.730	-0.043	-0.043	0.000	0.000	0.000	0.000
274	A	276	ALA	0	-0.037	0.009	7.632	-0.162	-0.162	0.000	0.000	0.000	0.000
275	A	277	LEU	0	0.012	0.015	2.069	-1.073	0.183	1.632	-0.822	-2.067	0.003
276	A	278	ASP	-1	-0.868	-0.924	3.298	0.068	1.517	0.183	-0.502	-1.130	-0.003
277	A	279	GLU	-1	-0.883	-0.948	4.430	1.252	1.304	-0.001	-0.019	-0.033	0.000
278	A	280	SER	0	-0.107	-0.048	6.407	-0.318	-0.318	0.000	0.000	0.000	0.000
279	A	281	ALA	0	0.039	0.034	7.807	-0.193	-0.193	0.000	0.000	0.000	0.000
280	A	282	ARG	1	0.909	0.932	9.477	-0.433	-0.433	0.000	0.000	0.000	0.000
281	A	283	GLY	0	0.045	0.030	13.281	-0.049	-0.049	0.000	0.000	0.000	0.000
282	A	284	SER	0	-0.034	-0.020	15.828	0.034	0.034	0.000	0.000	0.000	0.000
283	A	285	ARG	1	0.836	0.905	13.544	-0.310	-0.310	0.000	0.000	0.000	0.000
284	A	286	ARG	1	0.843	0.917	13.383	-0.145	-0.145	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.848	-0.925	14.230	0.157	0.157	0.000	0.000	0.000	0.000
286	A	288	ARG	1	0.881	0.945	10.582	-0.545	-0.545	0.000	0.000	0.000	0.000
287	A	289	LEU	0	0.006	0.008	9.216	-0.025	-0.025	0.000	0.000	0.000	0.000
288	A	290	ALA	0	0.017	0.016	9.289	-0.016	-0.016	0.000	0.000	0.000	0.000
289	A	291	VAL	0	-0.004	-0.002	7.248	-0.077	-0.077	0.000	0.000	0.000	0.000
290	A	292	SER	0	0.004	-0.023	4.956	-0.514	-0.514	0.000	0.000	0.000	0.000
291	A	293	MET	0	-0.034	-0.007	4.497	-0.415	-0.211	-0.001	-0.016	-0.187	0.000
292	A	294	GLN	0	0.008	0.020	6.813	0.216	0.216	0.000	0.000	0.000	0.000
293	A	295	SER	0	-0.032	-0.017	2.398	-6.490	-3.766	1.948	-1.852	-2.820	-0.022
294	A	296	ALA	0	0.007	-0.013	2.488	-3.383	-0.489	2.936	-2.165	-3.665	0.001
295	A	297	ASP	-1	-0.893	-0.947	3.627	1.272	0.191	0.087	1.556	-0.563	0.001
296	A	298	ALA	0	0.006	0.012	4.812	-0.109	-0.109	0.000	0.000	0.000	0.000
297	A	299	TYR	0	-0.104	-0.094	2.499	-4.924	-1.611	3.672	-1.412	-5.573	-0.004
298	A	300	LEU	0	-0.010	-0.024	4.477	-0.824	-0.484	-0.001	-0.035	-0.304	0.000
299	A	301	ASN	0	0.010	0.007	6.796	-0.196	-0.196	0.000	0.000	0.000	0.000
300	A	302	ARG	1	0.967	1.002	4.942	1.913	1.913	0.000	0.000	0.000	0.000
301	A	303	VAL	0	-0.033	-0.022	6.111	0.034	0.034	0.000	0.000	0.000	0.000
302	A	304	PHE	0	0.019	0.006	9.257	0.075	0.075	0.000	0.000	0.000	0.000
303	A	305	ASP	-1	-0.874	-0.930	11.740	-0.393	-0.393	0.000	0.000	0.000	0.000
304	A	306	TYR	0	-0.137	-0.115	12.425	0.050	0.050	0.000	0.000	0.000	0.000
305	A	307	LEU	0	0.013	0.003	13.256	0.056	0.056	0.000	0.000	0.000	0.000
306	A	308	MET	0	0.011	0.004	14.898	0.059	0.059	0.000	0.000	0.000	0.000
307	A	309	VAL	0	-0.045	-0.026	17.047	0.041	0.041	0.000	0.000	0.000	0.000
308	A	310	SER	0	-0.004	-0.004	17.009	0.032	0.032	0.000	0.000	0.000	0.000
309	A	311	LEU	0	-0.023	-0.013	18.166	0.031	0.031	0.000	0.000	0.000	0.000
310	A	312	ARG	1	0.936	0.965	19.972	0.242	0.242	0.000	0.000	0.000	0.000
311	A	313	SER	0	-0.079	-0.022	22.716	0.017	0.017	0.000	0.000	0.000	0.000
312	A	314	LEU	0	-0.031	-0.013	22.638	0.013	0.013	0.000	0.000	0.000	0.000
313	A	315	PRO	0	0.031	0.009	25.840	0.007	0.007	0.000	0.000	0.000	0.000
314	A	316	LEU	0	-0.018	-0.012	28.716	0.010	0.010	0.000	0.000	0.000	0.000
315	A	317	VAL	0	-0.023	0.011	22.796	0.010	0.010	0.000	0.000	0.000	0.000
316	A	318	MET	0	-0.011	-0.001	26.252	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	319	LEU	0	-0.009	-0.017	20.700	0.004	0.004	0.000	0.000	0.000	0.000
318	A	320	ILE	0	-0.004	0.003	23.848	0.009	0.009	0.000	0.000	0.000	0.000
319	A	321	GLY	0	0.015	0.018	23.821	0.001	0.001	0.000	0.000	0.000	0.000
320	A	322	ARG	1	0.826	0.893	23.462	0.101	0.101	0.000	0.000	0.000	0.000
321	A	323	PRO	0	-0.003	0.013	20.519	0.004	0.004	0.000	0.000	0.000	0.000
322	A	324	GLU	-1	-0.938	-0.963	21.797	-0.138	-0.138	0.000	0.000	0.000	0.000
323	A	325	ALA	0	-0.022	-0.011	18.301	-0.018	-0.018	0.000	0.000	0.000	0.000
324	A	326	GLN	0	-0.024	-0.024	16.721	0.002	0.002	0.000	0.000	0.000	0.000
325	A	327	ILE	0	-0.027	-0.005	13.243	0.003	0.003	0.000	0.000	0.000	0.000
326	A	328	PRO	0	0.019	0.008	9.307	-0.051	-0.051	0.000	0.000	0.000	0.000
327	A	329	VAL	0	-0.024	-0.021	12.262	-0.027	-0.027	0.000	0.000	0.000	0.000
328	A	330	VAL	0	0.012	0.007	15.028	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	331	SER	0	0.031	0.008	18.147	0.002	0.002	0.000	0.000	0.000	0.000
330	A	332	PHE	0	-0.030	-0.012	19.511	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	333	ALA	0	0.085	0.052	23.830	0.007	0.007	0.000	0.000	0.000	0.000
332	A	334	VAL	0	0.016	0.003	25.992	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	335	HIS	0	0.005	-0.014	28.421	0.014	0.014	0.000	0.000	0.000	0.000
334	A	336	LYS	1	0.899	0.943	31.957	0.076	0.076	0.000	0.000	0.000	0.000
335	A	337	VAL	0	-0.040	-0.019	29.716	0.003	0.003	0.000	0.000	0.000	0.000
336	A	338	PRO	0	0.014	0.016	30.372	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	339	ALA	0	0.046	0.019	26.362	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	340	ASP	-1	-0.857	-0.934	26.678	-0.074	-0.074	0.000	0.000	0.000	0.000
339	A	341	ARG	1	0.952	0.976	28.076	0.089	0.089	0.000	0.000	0.000	0.000
340	A	342	VAL	0	-0.053	-0.023	23.711	-0.008	-0.008	0.000	0.000	0.000	0.000
341	A	343	VAL	0	0.032	0.002	22.484	-0.014	-0.014	0.000	0.000	0.000	0.000
342	A	344	GLN	0	0.012	0.019	23.831	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	345	ARG	1	0.884	0.938	25.471	0.130	0.130	0.000	0.000	0.000	0.000
344	A	346	LEU	0	-0.034	-0.018	19.767	-0.012	-0.012	0.000	0.000	0.000	0.000
345	A	347	ALA	0	0.058	0.034	21.731	-0.015	-0.015	0.000	0.000	0.000	0.000
346	A	348	ASP	-1	-0.957	-0.970	22.842	-0.110	-0.110	0.000	0.000	0.000	0.000
347	A	349	ASN	0	-0.168	-0.087	21.928	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	350	GLY	0	0.019	0.020	20.199	-0.026	-0.026	0.000	0.000	0.000	0.000
349	A	351	ILE	0	-0.057	-0.028	16.507	-0.031	-0.031	0.000	0.000	0.000	0.000
350	A	352	LEU	0	0.001	0.006	16.147	0.031	0.031	0.000	0.000	0.000	0.000
351	A	353	ALA	0	-0.012	-0.011	16.377	-0.028	-0.028	0.000	0.000	0.000	0.000
352	A	354	ILE	0	-0.007	-0.004	17.220	0.020	0.020	0.000	0.000	0.000	0.000
353	A	355	ALA	0	0.030	0.020	20.795	-0.009	-0.009	0.000	0.000	0.000	0.000
354	A	356	ASN	0	-0.087	-0.051	22.137	0.017	0.017	0.000	0.000	0.000	0.000
355	A	357	THR	0	0.022	0.008	24.465	0.000	0.000	0.000	0.000	0.000	0.000
356	A	358	GLY	0	0.018	0.005	26.466	0.006	0.006	0.000	0.000	0.000	0.000
357	A	359	SER	0	0.020	0.022	25.568	0.006	0.006	0.000	0.000	0.000	0.000
358	A	360	ARG	1	0.885	0.896	27.657	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	361	VAL	0	0.004	0.008	25.804	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	362	LEU	0	0.012	-0.007	24.882	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	363	ASP	-1	-0.874	-0.930	29.003	-0.029	-0.029	0.000	0.000	0.000	0.000
362	A	364	VAL	0	-0.086	-0.040	31.839	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	365	LEU	0	-0.047	-0.024	28.512	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	366	GLY	0	0.049	0.042	32.587	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	367	VAL	0	-0.066	-0.030	28.049	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	368	ASN	0	-0.056	-0.057	29.270	-0.009	-0.009	0.000	0.000	0.000	0.000
367	A	369	ASP	-1	-0.936	-0.937	32.372	-0.039	-0.039	0.000	0.000	0.000	0.000
368	A	370	VAL	0	-0.045	-0.045	35.040	0.002	0.002	0.000	0.000	0.000	0.000
369	A	371	GLY	0	-0.040	-0.007	32.809	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	372	GLY	0	0.066	0.044	29.724	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	373	ALA	0	-0.022	-0.015	25.020	-0.007	-0.007	0.000	0.000	0.000	0.000
372	A	374	VAL	0	-0.029	-0.017	20.650	0.008	0.008	0.000	0.000	0.000	0.000
373	A	375	THR	0	-0.028	-0.024	17.808	0.001	0.001	0.000	0.000	0.000	0.000
374	A	376	VAL	0	0.007	0.003	15.196	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	377	GLY	0	0.004	-0.013	13.043	0.029	0.029	0.000	0.000	0.000	0.000
376	A	378	LEU	0	-0.019	0.007	7.933	-0.069	-0.069	0.000	0.000	0.000	0.000
377	A	379	ALA	0	0.065	0.030	6.856	0.336	0.336	0.000	0.000	0.000	0.000
378	A	380	HIS	1	0.898	0.945	2.393	-6.278	-4.429	1.681	-1.229	-2.302	0.015
379	A	381	TYR	0	0.104	0.068	1.735	-15.037	-20.751	13.264	-4.424	-3.126	-0.044
380	A	382	SER	0	0.054	0.057	4.384	0.408	0.539	-0.001	-0.018	-0.112	0.000
381	A	383	THR	0	0.007	0.031	5.200	-0.882	-0.837	-0.001	-0.004	-0.040	0.000
382	A	384	MET	0	0.048	0.017	7.517	0.286	0.286	0.000	0.000	0.000	0.000
383	A	385	ALA	0	0.027	0.019	10.326	0.147	0.147	0.000	0.000	0.000	0.000
384	A	386	GLU	-1	-0.802	-0.907	9.619	-0.905	-0.905	0.000	0.000	0.000	0.000
385	A	387	VAL	0	0.019	0.018	10.992	0.112	0.112	0.000	0.000	0.000	0.000
386	A	388	ASP	-1	-0.833	-0.877	13.531	-0.439	-0.439	0.000	0.000	0.000	0.000
387	A	389	GLN	0	-0.087	-0.048	15.227	0.012	0.012	0.000	0.000	0.000	0.000
388	A	390	LEU	0	0.032	0.026	15.753	0.053	0.053	0.000	0.000	0.000	0.000
389	A	391	VAL	0	0.024	0.002	17.365	0.048	0.048	0.000	0.000	0.000	0.000
390	A	392	ARG	1	0.935	0.961	18.071	0.398	0.398	0.000	0.000	0.000	0.000
391	A	393	ALA	0	0.016	0.022	21.145	0.028	0.028	0.000	0.000	0.000	0.000
392	A	394	LEU	0	0.008	0.013	20.481	0.027	0.027	0.000	0.000	0.000	0.000
393	A	395	ALA	0	-0.010	-0.002	23.635	0.018	0.018	0.000	0.000	0.000	0.000
394	A	396	SER	0	-0.082	-0.035	25.620	0.019	0.019	0.000	0.000	0.000	0.000
395	A	397	LEU	0	-0.048	-0.018	26.200	0.017	0.017	0.000	0.000	0.000	0.000
396	A	398	GLY	0	-0.002	0.002	29.350	0.000	0.000	0.000	0.000	0.000	0.000

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