FMO DATABASE

FMODB ID: 8N93Y

Calculation Name: 3C8T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C8T

Chain ID: A

ChEMBL ID:

UniProt ID: Q11C84

Base Structure: X-ray

Registration Date: 2023-09-27

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	423
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6476973.029716
FMO2-HF: Nuclear repulsion	6314107.504646
FMO2-HF: Total energy	-162865.52507
FMO2-MP2: Total energy	-163336.893874

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:19:PRO)

Summations of interaction energy for fragment #1(A:19:PRO)

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.
-0.688	2.153	1.56	-1.521	-2.879	-0.004

Interaction energy analysis for fragmet #1(A:19:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : -0.002

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	21	TYR	0	-0.009	-0.009	2.682	-1.481	1.360	1.560	-1.521	-2.879	-0.004
4	A	22	GLY	0	0.073	0.029	5.703	0.431	0.431	0.000	0.000	0.000	0.000
5	A	23	ARG	1	0.900	0.963	7.889	0.337	0.337	0.000	0.000	0.000	0.000
6	A	24	SER	0	0.060	0.035	7.969	-0.093	-0.093	0.000	0.000	0.000	0.000
7	A	25	PHE	0	0.045	0.010	9.211	0.160	0.160	0.000	0.000	0.000	0.000
8	A	26	ALA	0	-0.041	-0.016	9.542	0.111	0.111	0.000	0.000	0.000	0.000
9	A	27	ASP	-1	-0.784	-0.870	11.477	-0.384	-0.384	0.000	0.000	0.000	0.000
10	A	28	ASP	-1	-0.827	-0.915	11.600	-0.670	-0.670	0.000	0.000	0.000	0.000
11	A	29	LYS	1	0.931	0.961	13.817	0.305	0.305	0.000	0.000	0.000	0.000
12	A	30	MET	0	-0.069	0.011	15.580	0.041	0.041	0.000	0.000	0.000	0.000
13	A	31	ARG	1	0.931	0.945	7.847	0.776	0.776	0.000	0.000	0.000	0.000
14	A	32	GLU	-1	-0.989	-0.984	13.738	-0.130	-0.130	0.000	0.000	0.000	0.000
15	A	33	LEU	0	-0.019	0.010	16.391	0.033	0.033	0.000	0.000	0.000	0.000
16	A	34	PHE	0	0.020	-0.002	15.547	0.022	0.022	0.000	0.000	0.000	0.000
17	A	35	SER	0	-0.044	-0.016	14.924	0.019	0.019	0.000	0.000	0.000	0.000
18	A	36	ALA	0	0.022	-0.003	15.863	0.015	0.015	0.000	0.000	0.000	0.000
19	A	37	GLN	0	0.059	0.022	16.499	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	38	SER	0	0.018	0.018	19.459	0.013	0.013	0.000	0.000	0.000	0.000
21	A	39	PHE	0	0.028	0.019	19.771	0.009	0.009	0.000	0.000	0.000	0.000
22	A	40	ILE	0	0.034	0.006	21.248	0.007	0.007	0.000	0.000	0.000	0.000
23	A	41	SER	0	-0.036	-0.018	23.618	0.003	0.003	0.000	0.000	0.000	0.000
24	A	42	ARG	1	0.856	0.923	23.951	0.094	0.094	0.000	0.000	0.000	0.000
25	A	43	CYS	0	-0.026	0.008	24.661	0.005	0.005	0.000	0.000	0.000	0.000
26	A	44	VAL	0	0.007	0.003	27.486	0.005	0.005	0.000	0.000	0.000	0.000
27	A	45	GLU	-1	-0.886	-0.941	29.394	-0.062	-0.062	0.000	0.000	0.000	0.000
28	A	46	THR	0	-0.006	-0.023	29.529	0.000	0.000	0.000	0.000	0.000	0.000
29	A	47	GLU	-1	-0.772	-0.888	31.451	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	48	VAL	0	-0.028	-0.004	33.748	0.003	0.003	0.000	0.000	0.000	0.000
31	A	49	ALA	0	0.005	0.005	35.101	0.002	0.002	0.000	0.000	0.000	0.000
32	A	50	LEU	0	-0.016	-0.007	36.059	0.001	0.001	0.000	0.000	0.000	0.000
33	A	51	ALA	0	0.029	0.017	37.882	0.002	0.002	0.000	0.000	0.000	0.000
34	A	52	ARG	1	0.922	0.952	37.676	0.030	0.030	0.000	0.000	0.000	0.000
35	A	53	ALA	0	0.016	0.007	40.671	0.001	0.001	0.000	0.000	0.000	0.000
36	A	54	GLN	0	-0.014	-0.026	40.849	0.002	0.002	0.000	0.000	0.000	0.000
37	A	55	ALA	0	0.004	0.021	44.016	0.001	0.001	0.000	0.000	0.000	0.000
38	A	56	ARG	1	0.746	0.847	42.244	0.030	0.030	0.000	0.000	0.000	0.000
39	A	57	LEU	0	-0.083	-0.020	44.898	0.000	0.000	0.000	0.000	0.000	0.000
40	A	58	GLY	0	0.019	0.001	48.500	0.001	0.001	0.000	0.000	0.000	0.000
41	A	59	ILE	0	-0.085	-0.045	45.346	0.001	0.001	0.000	0.000	0.000	0.000
42	A	60	ILE	0	-0.021	-0.001	42.498	0.002	0.002	0.000	0.000	0.000	0.000
43	A	61	PRO	0	0.021	0.002	46.616	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	62	GLU	-1	-0.901	-0.959	46.667	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	63	ASP	-1	-0.920	-0.966	46.780	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	64	ALA	0	0.021	0.018	44.059	0.001	0.001	0.000	0.000	0.000	0.000
47	A	65	ALA	0	0.042	0.024	42.051	0.000	0.000	0.000	0.000	0.000	0.000
48	A	66	ALA	0	-0.036	-0.007	41.739	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	67	GLY	0	0.016	0.006	42.415	0.000	0.000	0.000	0.000	0.000	0.000
50	A	68	ILE	0	0.021	0.012	37.051	0.000	0.000	0.000	0.000	0.000	0.000
51	A	69	THR	0	-0.058	-0.037	37.723	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	70	ALA	0	-0.043	-0.034	37.813	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	71	ALA	0	0.027	0.010	36.647	0.000	0.000	0.000	0.000	0.000	0.000
54	A	72	ALA	0	0.030	0.007	33.583	0.001	0.001	0.000	0.000	0.000	0.000
55	A	73	ARG	1	0.869	0.941	33.273	0.019	0.019	0.000	0.000	0.000	0.000
56	A	74	THR	0	-0.040	-0.020	34.157	0.000	0.000	0.000	0.000	0.000	0.000
57	A	75	PHE	0	-0.006	0.026	28.719	0.003	0.003	0.000	0.000	0.000	0.000
58	A	76	ALA	0	0.008	-0.003	27.832	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	77	PRO	0	-0.035	-0.005	24.541	0.006	0.006	0.000	0.000	0.000	0.000
60	A	78	GLU	-1	-0.852	-0.938	25.158	0.062	0.062	0.000	0.000	0.000	0.000
61	A	79	MET	0	-0.042	-0.040	19.122	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	80	GLU	-1	-0.883	-0.945	18.244	0.121	0.121	0.000	0.000	0.000	0.000
63	A	81	ARG	1	0.943	0.987	20.622	-0.050	-0.050	0.000	0.000	0.000	0.000
64	A	82	LEU	0	-0.011	-0.006	22.011	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	83	ARG	1	0.889	0.949	14.277	-0.078	-0.078	0.000	0.000	0.000	0.000
66	A	84	ASP	-1	-0.885	-0.936	19.536	0.159	0.159	0.000	0.000	0.000	0.000
67	A	85	ASP	-1	-0.873	-0.948	21.404	0.066	0.066	0.000	0.000	0.000	0.000
68	A	86	THR	0	-0.107	-0.056	20.111	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	87	GLU	-1	-0.970	-0.965	18.429	0.117	0.117	0.000	0.000	0.000	0.000
70	A	88	ILE	0	-0.054	-0.012	21.162	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	89	VAL	0	-0.045	-0.031	24.873	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	90	GLY	0	-0.031	-0.004	23.098	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	91	TYR	0	-0.034	-0.050	22.557	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	92	PRO	0	0.076	0.045	21.669	0.006	0.006	0.000	0.000	0.000	0.000
75	A	93	ILE	0	-0.040	-0.023	23.854	0.001	0.001	0.000	0.000	0.000	0.000
76	A	94	LEU	0	0.007	0.000	27.211	0.000	0.000	0.000	0.000	0.000	0.000
77	A	95	PRO	0	0.122	0.070	25.537	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	96	LEU	0	-0.013	-0.007	26.089	0.001	0.001	0.000	0.000	0.000	0.000
79	A	97	VAL	0	-0.030	-0.024	27.916	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	98	GLU	-1	-0.931	-0.959	30.933	0.032	0.032	0.000	0.000	0.000	0.000
81	A	99	GLN	0	-0.043	-0.022	25.628	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	100	LEU	0	0.000	0.001	31.131	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	101	SER	0	-0.001	-0.020	32.936	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	102	ALA	0	-0.077	-0.035	34.285	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	103	HIS	0	-0.046	-0.019	33.960	0.003	0.003	0.000	0.000	0.000	0.000
86	A	104	ALA	0	-0.007	-0.012	36.035	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	105	GLY	0	-0.026	0.005	38.720	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	106	GLU	-1	-0.914	-0.975	41.206	0.009	0.009	0.000	0.000	0.000	0.000
89	A	107	ALA	0	-0.017	0.000	42.209	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	108	GLY	0	0.043	0.020	38.956	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	109	LYS	1	0.897	0.950	38.842	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	110	TYR	0	-0.018	-0.023	41.214	0.000	0.000	0.000	0.000	0.000	0.000
93	A	111	LEU	0	0.018	0.018	34.951	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	112	HIS	1	0.806	0.915	31.874	0.013	0.013	0.000	0.000	0.000	0.000
95	A	113	TRP	0	0.005	0.012	36.178	0.003	0.003	0.000	0.000	0.000	0.000
96	A	114	GLY	0	0.016	-0.004	39.663	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	115	ALA	0	-0.006	0.006	34.314	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	116	THR	0	-0.053	-0.016	32.298	0.006	0.006	0.000	0.000	0.000	0.000
99	A	117	THR	0	0.019	-0.011	27.105	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	118	GLN	0	0.042	0.035	27.521	0.004	0.004	0.000	0.000	0.000	0.000
101	A	119	ASP	-1	-0.697	-0.816	29.025	-0.038	-0.038	0.000	0.000	0.000	0.000
102	A	120	ILE	0	-0.004	-0.001	28.060	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	121	MET	0	-0.020	-0.013	22.147	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	122	ASP	-1	-0.746	-0.843	25.244	-0.079	-0.079	0.000	0.000	0.000	0.000
105	A	123	THR	0	0.007	-0.003	27.283	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	124	ALA	0	-0.001	-0.007	24.953	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	125	THR	0	-0.011	-0.022	22.216	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	126	VAL	0	0.002	0.006	24.142	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	127	LEU	0	-0.038	-0.013	26.733	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	128	GLN	0	0.005	0.004	19.560	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	129	ILE	0	0.026	0.015	22.961	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	130	ARG	1	0.873	0.942	24.267	0.078	0.078	0.000	0.000	0.000	0.000
113	A	131	ASP	-1	-0.873	-0.931	23.776	-0.122	-0.122	0.000	0.000	0.000	0.000
114	A	132	GLY	0	-0.013	-0.033	21.771	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	133	LEU	0	0.014	-0.009	22.521	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	134	ALA	0	0.027	0.030	25.460	0.001	0.001	0.000	0.000	0.000	0.000
117	A	135	LEU	0	-0.068	-0.039	19.663	0.002	0.002	0.000	0.000	0.000	0.000
118	A	136	ILE	0	0.015	-0.005	20.320	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	137	SER	0	0.034	0.020	23.853	0.000	0.000	0.000	0.000	0.000	0.000
120	A	138	ARG	1	0.935	0.975	22.798	0.199	0.199	0.000	0.000	0.000	0.000
121	A	139	ARG	1	0.762	0.871	19.180	0.298	0.298	0.000	0.000	0.000	0.000
122	A	140	ILE	0	0.004	0.010	24.992	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	141	GLU	-1	-0.840	-0.915	27.255	-0.118	-0.118	0.000	0.000	0.000	0.000
124	A	142	SER	0	-0.086	-0.042	26.753	0.013	0.013	0.000	0.000	0.000	0.000
125	A	143	VAL	0	0.007	0.011	25.039	0.004	0.004	0.000	0.000	0.000	0.000
126	A	144	ARG	1	0.804	0.882	28.058	0.127	0.127	0.000	0.000	0.000	0.000
127	A	145	LYS	1	0.936	0.966	31.652	0.127	0.127	0.000	0.000	0.000	0.000
128	A	146	ALA	0	0.022	0.017	29.225	0.008	0.008	0.000	0.000	0.000	0.000
129	A	147	LEU	0	0.006	0.009	29.175	0.005	0.005	0.000	0.000	0.000	0.000
130	A	148	ALA	0	0.014	0.001	32.398	0.008	0.008	0.000	0.000	0.000	0.000
131	A	149	ALA	0	-0.061	-0.025	34.309	0.007	0.007	0.000	0.000	0.000	0.000
132	A	150	LEU	0	0.003	0.006	30.398	0.007	0.007	0.000	0.000	0.000	0.000
133	A	151	ALA	0	-0.008	-0.008	35.069	0.005	0.005	0.000	0.000	0.000	0.000
134	A	152	ARG	1	0.935	0.970	37.465	0.097	0.097	0.000	0.000	0.000	0.000
135	A	153	ASN	0	-0.032	-0.030	37.080	0.008	0.008	0.000	0.000	0.000	0.000
136	A	154	HIS	0	0.054	0.045	36.144	0.006	0.006	0.000	0.000	0.000	0.000
137	A	155	ARG	1	0.761	0.869	39.557	0.067	0.067	0.000	0.000	0.000	0.000
138	A	156	ASP	-1	-0.842	-0.923	41.972	-0.067	-0.067	0.000	0.000	0.000	0.000
139	A	157	THR	0	-0.018	-0.027	38.963	0.004	0.004	0.000	0.000	0.000	0.000
140	A	158	PRO	0	-0.015	0.005	40.786	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	159	MET	0	-0.009	-0.001	34.588	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	160	ALA	0	0.047	0.029	38.932	0.003	0.003	0.000	0.000	0.000	0.000
143	A	161	GLY	0	-0.003	0.004	38.058	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	162	ARG	1	0.800	0.870	34.493	0.101	0.101	0.000	0.000	0.000	0.000
145	A	163	THR	0	0.020	0.009	36.490	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	164	HIS	0	-0.017	-0.013	34.650	0.004	0.004	0.000	0.000	0.000	0.000
147	A	165	LEU	0	-0.026	-0.018	30.322	0.002	0.002	0.000	0.000	0.000	0.000
148	A	166	GLN	0	0.000	0.007	34.505	0.004	0.004	0.000	0.000	0.000	0.000
149	A	167	HIS	0	-0.019	-0.015	38.153	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	168	ALA	0	-0.025	-0.003	40.668	0.002	0.002	0.000	0.000	0.000	0.000
151	A	169	LEU	0	0.030	0.008	42.464	0.003	0.003	0.000	0.000	0.000	0.000
152	A	170	PRO	0	0.007	0.008	42.474	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	171	VAL	0	-0.041	-0.006	38.447	0.000	0.000	0.000	0.000	0.000	0.000
154	A	172	THR	0	0.023	-0.003	40.731	0.000	0.000	0.000	0.000	0.000	0.000
155	A	173	PHE	0	0.049	-0.007	31.669	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	174	GLY	0	0.004	0.013	36.194	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	175	TYR	0	0.032	0.005	37.819	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	176	LYS	1	0.840	0.918	32.270	0.119	0.119	0.000	0.000	0.000	0.000
159	A	177	ALA	0	0.029	0.018	33.085	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	178	ALA	0	0.047	0.016	34.033	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	179	VAL	0	-0.013	0.000	33.646	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	180	TRP	0	-0.039	-0.020	29.993	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	181	LEU	0	0.003	0.008	31.546	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	182	SER	0	-0.053	-0.030	33.364	0.000	0.000	0.000	0.000	0.000	0.000
165	A	183	ALA	0	-0.049	-0.025	30.778	0.004	0.004	0.000	0.000	0.000	0.000
166	A	184	PHE	0	0.028	-0.010	25.871	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	185	ASP	-1	-0.745	-0.849	31.072	-0.110	-0.110	0.000	0.000	0.000	0.000
168	A	186	ARG	1	0.927	0.957	33.915	0.110	0.110	0.000	0.000	0.000	0.000
169	A	187	HIS	0	-0.030	-0.025	28.489	0.006	0.006	0.000	0.000	0.000	0.000
170	A	188	ALA	0	0.057	0.022	30.772	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	189	ALA	0	-0.002	0.008	32.079	0.003	0.003	0.000	0.000	0.000	0.000
172	A	190	ARG	1	0.920	0.951	30.944	0.125	0.125	0.000	0.000	0.000	0.000
173	A	191	LEU	0	-0.011	0.012	27.348	0.000	0.000	0.000	0.000	0.000	0.000
174	A	192	GLU	-1	-0.908	-0.966	30.625	-0.106	-0.106	0.000	0.000	0.000	0.000
175	A	193	GLU	-1	-0.993	-0.993	33.924	-0.083	-0.083	0.000	0.000	0.000	0.000
176	A	194	ILE	0	-0.031	-0.021	28.833	0.003	0.003	0.000	0.000	0.000	0.000
177	A	195	SER	0	0.005	-0.001	30.846	0.000	0.000	0.000	0.000	0.000	0.000
178	A	196	PRO	0	-0.035	-0.011	31.850	0.002	0.002	0.000	0.000	0.000	0.000
179	A	197	ARG	1	0.812	0.894	33.345	0.093	0.093	0.000	0.000	0.000	0.000
180	A	198	VAL	0	0.009	0.012	27.098	0.003	0.003	0.000	0.000	0.000	0.000
181	A	199	LEU	0	-0.046	-0.014	28.363	0.001	0.001	0.000	0.000	0.000	0.000
182	A	200	VAL	0	-0.020	0.005	31.568	0.007	0.007	0.000	0.000	0.000	0.000
183	A	201	VAL	0	0.005	0.004	32.013	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	202	GLU	-1	-0.793	-0.893	31.290	-0.052	-0.052	0.000	0.000	0.000	0.000
185	A	203	PHE	0	0.005	-0.029	33.212	0.003	0.003	0.000	0.000	0.000	0.000
186	A	204	SER	0	-0.003	0.011	35.668	0.001	0.001	0.000	0.000	0.000	0.000
187	A	205	GLY	0	0.031	0.019	36.165	0.003	0.003	0.000	0.000	0.000	0.000
188	A	206	ALA	0	-0.040	-0.035	35.218	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	207	SER	0	0.007	-0.008	35.496	0.000	0.000	0.000	0.000	0.000	0.000
190	A	208	GLY	0	0.087	0.032	37.429	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	209	THR	0	-0.009	0.007	38.270	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	210	LEU	0	-0.035	0.002	39.024	0.001	0.001	0.000	0.000	0.000	0.000
193	A	211	ALA	0	0.045	0.026	41.809	0.001	0.001	0.000	0.000	0.000	0.000
194	A	212	SER	0	-0.068	-0.035	41.483	0.001	0.001	0.000	0.000	0.000	0.000
195	A	213	LEU	0	0.027	0.021	41.290	0.001	0.001	0.000	0.000	0.000	0.000
196	A	214	GLY	0	-0.026	-0.006	45.387	0.000	0.000	0.000	0.000	0.000	0.000
197	A	215	THR	0	-0.025	-0.021	47.991	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	216	ARG	1	0.891	0.951	47.371	0.016	0.016	0.000	0.000	0.000	0.000
199	A	217	GLY	0	0.029	0.017	43.843	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	218	LEU	0	0.061	-0.001	43.082	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	219	ASP	-1	-0.885	-0.934	43.999	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	220	VAL	0	0.010	0.000	40.480	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	221	GLN	0	-0.036	-0.010	38.390	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	222	ARG	1	0.965	0.972	39.512	0.029	0.029	0.000	0.000	0.000	0.000
205	A	223	GLU	-1	-0.828	-0.900	41.591	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	224	LEU	0	-0.007	0.003	35.295	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	225	ALA	0	0.006	0.010	36.775	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	226	ARG	1	0.911	0.968	37.586	0.032	0.032	0.000	0.000	0.000	0.000
209	A	227	GLU	-1	-0.914	-0.952	37.820	-0.036	-0.036	0.000	0.000	0.000	0.000
210	A	228	LEU	0	0.019	0.022	32.463	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	229	ASN	0	-0.080	-0.032	34.242	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	230	LEU	0	-0.014	0.005	31.158	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	231	GLY	0	0.040	0.009	35.271	0.005	0.005	0.000	0.000	0.000	0.000
214	A	232	VAL	0	-0.035	-0.032	36.670	0.001	0.001	0.000	0.000	0.000	0.000
215	A	233	PRO	0	-0.002	0.028	35.846	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	234	SER	0	-0.021	-0.029	37.811	0.003	0.003	0.000	0.000	0.000	0.000
217	A	235	ILE	0	-0.035	-0.024	38.821	0.004	0.004	0.000	0.000	0.000	0.000
218	A	236	THR	0	-0.015	-0.029	35.592	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	237	TRP	0	-0.037	-0.020	28.184	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	238	HIS	0	-0.018	-0.016	31.065	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	239	SER	0	0.000	0.003	30.318	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	240	ALA	0	0.002	0.022	32.222	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	241	ARG	1	0.738	0.802	25.610	0.077	0.077	0.000	0.000	0.000	0.000
224	A	242	ASP	-1	-0.908	-0.958	28.340	-0.086	-0.086	0.000	0.000	0.000	0.000
225	A	243	ALA	0	0.069	0.036	29.876	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	244	VAL	0	0.031	0.011	23.984	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	245	ALA	0	0.025	0.001	25.062	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	246	GLU	-1	-0.839	-0.909	25.669	-0.113	-0.113	0.000	0.000	0.000	0.000
229	A	247	THR	0	0.007	0.004	23.843	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	248	VAL	0	0.021	0.007	20.052	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	249	GLN	0	-0.007	-0.009	22.560	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	250	PHE	0	-0.010	0.004	24.978	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	251	LEU	0	-0.004	0.001	19.707	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	252	ALA	0	0.028	0.013	21.358	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	253	LEU	0	-0.039	-0.014	22.292	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	254	VAL	0	-0.005	-0.004	23.664	0.002	0.002	0.000	0.000	0.000	0.000
237	A	255	SER	0	-0.009	-0.016	20.000	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	256	GLY	0	0.007	0.012	21.957	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	257	SER	0	-0.058	-0.013	24.149	0.012	0.012	0.000	0.000	0.000	0.000
240	A	258	LEU	0	0.018	0.011	21.063	0.007	0.007	0.000	0.000	0.000	0.000
241	A	259	GLY	0	0.033	0.006	21.774	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	260	LYS	1	0.826	0.902	22.630	0.145	0.145	0.000	0.000	0.000	0.000
243	A	261	LEU	0	0.010	0.000	24.417	0.007	0.007	0.000	0.000	0.000	0.000
244	A	262	ALA	0	0.028	0.022	21.239	0.004	0.004	0.000	0.000	0.000	0.000
245	A	263	MET	0	0.010	0.001	23.362	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	264	ASP	-1	-0.806	-0.876	24.767	-0.135	-0.135	0.000	0.000	0.000	0.000
247	A	265	ILE	0	0.026	0.003	24.763	0.008	0.008	0.000	0.000	0.000	0.000
248	A	266	SER	0	-0.002	-0.013	22.356	0.006	0.006	0.000	0.000	0.000	0.000
249	A	267	ILE	0	-0.001	0.010	24.393	0.009	0.009	0.000	0.000	0.000	0.000
250	A	268	MET	0	-0.044	-0.013	27.382	0.009	0.009	0.000	0.000	0.000	0.000
251	A	269	MET	0	-0.033	0.001	23.678	0.000	0.000	0.000	0.000	0.000	0.000
252	A	270	THR	0	-0.037	-0.018	27.650	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	271	THR	0	0.017	0.007	28.631	0.002	0.002	0.000	0.000	0.000	0.000
254	A	272	GLU	-1	-0.880	-0.951	30.575	-0.092	-0.092	0.000	0.000	0.000	0.000
255	A	273	LEU	0	-0.087	-0.025	31.515	0.004	0.004	0.000	0.000	0.000	0.000
256	A	274	GLY	0	0.041	0.019	31.146	0.005	0.005	0.000	0.000	0.000	0.000
257	A	275	GLU	-1	-0.742	-0.864	32.116	-0.099	-0.099	0.000	0.000	0.000	0.000
258	A	276	VAL	0	-0.018	-0.014	28.076	0.003	0.003	0.000	0.000	0.000	0.000
259	A	277	ALA	0	0.018	0.011	27.036	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	278	GLU	-1	-0.745	-0.877	20.520	-0.291	-0.291	0.000	0.000	0.000	0.000
261	A	279	PRO	0	-0.047	0.011	22.740	0.008	0.008	0.000	0.000	0.000	0.000
262	A	295	ASN	0	-0.033	-0.044	15.580	0.036	0.036	0.000	0.000	0.000	0.000
263	A	296	PRO	0	0.011	0.018	19.768	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	297	VAL	0	0.044	0.019	14.463	-0.024	-0.024	0.000	0.000	0.000	0.000
265	A	298	SER	0	-0.008	-0.022	15.995	-0.043	-0.043	0.000	0.000	0.000	0.000
266	A	299	CYS	0	-0.048	-0.023	17.793	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	300	GLU	-1	-0.914	-0.947	12.040	-0.577	-0.577	0.000	0.000	0.000	0.000
268	A	301	LEU	0	-0.035	-0.018	11.451	-0.026	-0.026	0.000	0.000	0.000	0.000
269	A	302	ILE	0	0.017	-0.004	14.303	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	303	LEU	0	-0.015	-0.001	17.421	0.012	0.012	0.000	0.000	0.000	0.000
271	A	304	ALA	0	-0.007	0.006	12.375	0.026	0.026	0.000	0.000	0.000	0.000
272	A	305	GLY	0	0.055	0.016	13.833	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	306	ALA	0	0.018	-0.004	14.699	0.024	0.024	0.000	0.000	0.000	0.000
274	A	307	ARG	1	0.838	0.913	15.929	0.309	0.309	0.000	0.000	0.000	0.000
275	A	308	ILE	0	-0.009	0.018	11.212	0.025	0.025	0.000	0.000	0.000	0.000
276	A	309	VAL	0	0.016	0.015	14.405	0.023	0.023	0.000	0.000	0.000	0.000
277	A	310	ARG	1	0.921	0.962	17.161	0.257	0.257	0.000	0.000	0.000	0.000
278	A	311	ASN	0	-0.013	-0.011	14.193	0.054	0.054	0.000	0.000	0.000	0.000
279	A	312	HIS	0	0.050	0.028	12.493	0.070	0.070	0.000	0.000	0.000	0.000
280	A	313	ALA	0	-0.003	-0.004	17.545	0.024	0.024	0.000	0.000	0.000	0.000
281	A	314	THR	0	-0.046	-0.035	19.987	0.021	0.021	0.000	0.000	0.000	0.000
282	A	315	SER	0	0.028	0.019	17.802	0.014	0.014	0.000	0.000	0.000	0.000
283	A	316	MET	0	-0.010	0.011	20.334	0.012	0.012	0.000	0.000	0.000	0.000
284	A	317	LEU	0	-0.050	-0.026	22.856	0.014	0.014	0.000	0.000	0.000	0.000
285	A	318	ASP	-1	-0.913	-0.951	22.429	-0.102	-0.102	0.000	0.000	0.000	0.000
286	A	319	ALA	0	-0.022	-0.016	22.744	0.011	0.011	0.000	0.000	0.000	0.000
287	A	320	MET	0	-0.055	-0.026	24.734	0.007	0.007	0.000	0.000	0.000	0.000
288	A	321	ILE	0	-0.084	-0.018	27.880	0.008	0.008	0.000	0.000	0.000	0.000
289	A	322	HIS	0	0.023	0.014	27.672	0.009	0.009	0.000	0.000	0.000	0.000
290	A	323	ASP	-1	-0.927	-0.973	30.040	-0.031	-0.031	0.000	0.000	0.000	0.000
291	A	324	PHE	0	-0.025	-0.024	32.890	0.002	0.002	0.000	0.000	0.000	0.000
292	A	325	GLU	-1	-0.887	-0.951	34.916	-0.028	-0.028	0.000	0.000	0.000	0.000
293	A	326	ARG	1	0.796	0.873	29.121	0.027	0.027	0.000	0.000	0.000	0.000
294	A	327	ALA	0	0.012	0.035	29.096	0.005	0.005	0.000	0.000	0.000	0.000
295	A	328	THR	0	-0.011	-0.027	24.988	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	329	GLY	0	-0.002	0.009	23.360	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	330	PRO	0	0.061	0.022	22.671	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	331	TRP	0	0.026	0.008	23.319	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	332	HIS	0	-0.005	-0.005	17.327	-0.016	-0.016	0.000	0.000	0.000	0.000
300	A	333	LEU	0	-0.008	-0.001	18.293	-0.017	-0.017	0.000	0.000	0.000	0.000
301	A	334	GLU	-1	-0.787	-0.875	18.545	-0.129	-0.129	0.000	0.000	0.000	0.000
302	A	335	TRP	0	-0.060	-0.024	17.185	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	336	SER	0	0.021	0.028	13.361	0.003	0.003	0.000	0.000	0.000	0.000
304	A	337	ALA	0	0.000	0.000	14.967	-0.041	-0.041	0.000	0.000	0.000	0.000
305	A	338	VAL	0	0.000	-0.008	17.195	-0.022	-0.022	0.000	0.000	0.000	0.000
306	A	339	PRO	0	0.025	0.021	14.417	-0.023	-0.023	0.000	0.000	0.000	0.000
307	A	340	GLU	-1	-0.922	-0.976	10.989	-0.544	-0.544	0.000	0.000	0.000	0.000
308	A	341	GLY	0	0.019	0.010	13.492	-0.040	-0.040	0.000	0.000	0.000	0.000
309	A	342	PHE	0	0.019	-0.009	16.550	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	343	ALA	0	0.001	0.001	12.490	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	344	VAL	0	0.001	0.000	11.497	-0.037	-0.037	0.000	0.000	0.000	0.000
312	A	345	ALA	0	0.034	0.016	13.996	0.013	0.013	0.000	0.000	0.000	0.000
313	A	346	SER	0	-0.021	-0.026	16.868	0.035	0.035	0.000	0.000	0.000	0.000
314	A	347	GLY	0	-0.024	-0.006	14.757	0.018	0.018	0.000	0.000	0.000	0.000
315	A	348	ILE	0	-0.027	-0.012	15.529	0.014	0.014	0.000	0.000	0.000	0.000
316	A	349	LEU	0	0.017	0.004	17.641	0.034	0.034	0.000	0.000	0.000	0.000
317	A	350	TYR	0	-0.033	-0.002	17.780	0.032	0.032	0.000	0.000	0.000	0.000
318	A	351	GLN	0	-0.021	-0.018	15.857	0.041	0.041	0.000	0.000	0.000	0.000
319	A	352	ALA	0	0.033	0.014	19.213	0.023	0.023	0.000	0.000	0.000	0.000
320	A	353	GLU	-1	-0.841	-0.938	22.528	-0.210	-0.210	0.000	0.000	0.000	0.000
321	A	354	PHE	0	-0.042	-0.005	21.123	0.018	0.018	0.000	0.000	0.000	0.000
322	A	355	MET	0	-0.007	-0.006	22.127	0.014	0.014	0.000	0.000	0.000	0.000
323	A	356	LEU	0	-0.022	-0.027	23.937	0.018	0.018	0.000	0.000	0.000	0.000
324	A	357	GLY	0	-0.009	-0.003	26.742	0.015	0.015	0.000	0.000	0.000	0.000
325	A	358	GLY	0	-0.034	-0.017	27.049	0.013	0.013	0.000	0.000	0.000	0.000
326	A	359	LEU	0	-0.052	-0.014	26.911	0.001	0.001	0.000	0.000	0.000	0.000
327	A	360	GLN	0	-0.049	-0.026	27.365	0.021	0.021	0.000	0.000	0.000	0.000
328	A	361	VAL	0	0.014	-0.002	30.968	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	362	PHE	0	-0.009	-0.005	30.886	0.004	0.004	0.000	0.000	0.000	0.000
330	A	363	PRO	0	0.018	-0.014	35.891	0.003	0.003	0.000	0.000	0.000	0.000
331	A	364	ASP	-1	-0.920	-0.950	38.249	-0.081	-0.081	0.000	0.000	0.000	0.000
332	A	365	ARG	1	0.962	0.984	33.933	0.095	0.095	0.000	0.000	0.000	0.000
333	A	366	MET	0	-0.067	-0.016	34.575	0.002	0.002	0.000	0.000	0.000	0.000
334	A	367	ARG	1	0.930	0.968	38.662	0.071	0.071	0.000	0.000	0.000	0.000
335	A	368	GLU	-1	-0.915	-0.954	40.166	-0.069	-0.069	0.000	0.000	0.000	0.000
336	A	369	ASN	0	-0.052	-0.051	36.030	0.005	0.005	0.000	0.000	0.000	0.000
337	A	370	LEU	0	-0.073	-0.026	40.186	0.002	0.002	0.000	0.000	0.000	0.000
338	A	371	ASP	-1	-0.785	-0.879	42.638	-0.056	-0.056	0.000	0.000	0.000	0.000
339	A	372	HIS	0	-0.020	0.011	41.264	0.003	0.003	0.000	0.000	0.000	0.000
340	A	373	SER	0	-0.002	-0.010	43.818	0.003	0.003	0.000	0.000	0.000	0.000
341	A	374	ARG	1	0.952	0.969	46.050	0.047	0.047	0.000	0.000	0.000	0.000
342	A	375	GLY	0	0.076	0.034	48.608	0.003	0.003	0.000	0.000	0.000	0.000
343	A	376	LEU	0	-0.036	-0.021	47.949	0.000	0.000	0.000	0.000	0.000	0.000
344	A	377	ILE	0	-0.047	-0.004	42.574	0.000	0.000	0.000	0.000	0.000	0.000
345	A	378	VAL	0	0.026	0.020	46.792	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	379	ALA	0	0.042	0.011	49.899	0.002	0.002	0.000	0.000	0.000	0.000
347	A	380	GLU	-1	-0.884	-0.905	49.912	-0.052	-0.052	0.000	0.000	0.000	0.000
348	A	381	ALA	0	0.066	0.034	52.256	0.001	0.001	0.000	0.000	0.000	0.000
349	A	382	VAL	0	0.023	0.014	53.963	0.002	0.002	0.000	0.000	0.000	0.000
350	A	383	MET	0	-0.049	-0.020	53.017	0.001	0.001	0.000	0.000	0.000	0.000
351	A	384	MET	0	-0.045	-0.009	55.440	0.001	0.001	0.000	0.000	0.000	0.000
352	A	385	ALA	0	0.013	0.003	57.426	0.001	0.001	0.000	0.000	0.000	0.000
353	A	386	LEU	0	-0.005	0.014	59.935	0.001	0.001	0.000	0.000	0.000	0.000
354	A	387	ALA	0	0.002	-0.011	60.304	0.001	0.001	0.000	0.000	0.000	0.000
355	A	388	PRO	0	-0.074	-0.030	61.896	0.001	0.001	0.000	0.000	0.000	0.000
356	A	389	HIS	0	-0.033	-0.006	64.754	0.002	0.002	0.000	0.000	0.000	0.000
357	A	390	THR	0	-0.024	-0.023	63.876	0.001	0.001	0.000	0.000	0.000	0.000
358	A	391	GLY	0	0.046	0.045	65.010	0.001	0.001	0.000	0.000	0.000	0.000
359	A	392	ARG	1	0.976	0.969	55.486	0.040	0.040	0.000	0.000	0.000	0.000
360	A	393	LYS	1	0.919	0.958	59.495	0.032	0.032	0.000	0.000	0.000	0.000
361	A	394	GLU	-1	-0.844	-0.927	60.453	-0.032	-0.032	0.000	0.000	0.000	0.000
362	A	395	ALA	0	0.012	0.022	59.970	0.000	0.000	0.000	0.000	0.000	0.000
363	A	396	HIS	0	-0.028	-0.029	52.840	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	397	ASP	-1	-0.879	-0.958	57.063	-0.035	-0.035	0.000	0.000	0.000	0.000
365	A	398	ILE	0	-0.010	0.002	59.012	0.000	0.000	0.000	0.000	0.000	0.000
366	A	399	VAL	0	0.036	0.019	54.633	0.000	0.000	0.000	0.000	0.000	0.000
367	A	400	TYR	0	0.023	0.017	51.653	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	401	LEU	0	-0.011	-0.001	54.958	0.000	0.000	0.000	0.000	0.000	0.000
369	A	402	GLY	0	0.023	-0.004	57.317	0.000	0.000	0.000	0.000	0.000	0.000
370	A	403	CYS	0	-0.056	-0.036	51.705	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	404	ARG	1	0.889	0.950	52.580	0.037	0.037	0.000	0.000	0.000	0.000
372	A	405	ARG	1	1.020	1.010	53.831	0.031	0.031	0.000	0.000	0.000	0.000
373	A	406	ALA	0	0.028	0.023	52.922	0.000	0.000	0.000	0.000	0.000	0.000
374	A	407	VAL	0	0.017	0.015	48.816	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	408	GLU	-1	-0.965	-0.996	51.118	-0.036	-0.036	0.000	0.000	0.000	0.000
376	A	409	ASP	-1	-0.892	-0.950	53.394	-0.032	-0.032	0.000	0.000	0.000	0.000
377	A	410	LYS	1	0.718	0.869	49.846	0.040	0.040	0.000	0.000	0.000	0.000
378	A	411	THR	0	-0.004	0.008	51.911	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	412	GLY	0	-0.006	-0.012	52.126	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	413	LEU	0	0.038	0.006	52.618	0.002	0.002	0.000	0.000	0.000	0.000
381	A	414	PHE	0	-0.018	-0.001	54.352	0.002	0.002	0.000	0.000	0.000	0.000
382	A	415	GLU	-1	-0.880	-0.952	56.690	-0.034	-0.034	0.000	0.000	0.000	0.000
383	A	416	VAL	0	-0.014	0.022	56.316	0.001	0.001	0.000	0.000	0.000	0.000
384	A	417	LEU	0	0.009	-0.020	56.810	0.001	0.001	0.000	0.000	0.000	0.000
385	A	418	ARG	1	0.820	0.902	60.212	0.033	0.033	0.000	0.000	0.000	0.000
386	A	419	THR	0	-0.087	-0.031	62.558	0.001	0.001	0.000	0.000	0.000	0.000
387	A	420	MET	0	-0.033	0.000	60.648	0.001	0.001	0.000	0.000	0.000	0.000
388	A	421	PRO	0	-0.001	-0.001	64.809	0.000	0.000	0.000	0.000	0.000	0.000
389	A	422	GLU	-1	-0.908	-0.968	64.731	-0.029	-0.029	0.000	0.000	0.000	0.000
390	A	423	VAL	0	0.002	-0.009	60.768	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	424	ALA	0	0.044	0.006	64.274	0.000	0.000	0.000	0.000	0.000	0.000
392	A	425	LYS	1	0.878	0.957	65.453	0.025	0.025	0.000	0.000	0.000	0.000
393	A	426	PRO	0	-0.046	-0.010	65.989	0.000	0.000	0.000	0.000	0.000	0.000
394	A	427	LEU	0	-0.008	0.004	61.096	0.000	0.000	0.000	0.000	0.000	0.000
395	A	428	GLY	0	0.014	0.011	65.130	0.000	0.000	0.000	0.000	0.000	0.000
396	A	429	GLU	-1	-0.819	-0.936	63.441	-0.032	-0.032	0.000	0.000	0.000	0.000
397	A	430	GLU	-1	-0.947	-0.960	62.033	-0.035	-0.035	0.000	0.000	0.000	0.000
398	A	431	ALA	0	0.071	0.032	60.931	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	432	LEU	0	-0.028	-0.009	59.296	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	433	ARG	1	0.935	0.981	57.572	0.034	0.034	0.000	0.000	0.000	0.000
401	A	434	ASP	-1	-0.866	-0.918	56.137	-0.041	-0.041	0.000	0.000	0.000	0.000
402	A	435	LEU	0	-0.071	-0.037	55.025	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	436	THR	0	-0.082	-0.062	53.263	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	437	ASP	-1	-0.773	-0.861	50.595	-0.054	-0.054	0.000	0.000	0.000	0.000
405	A	438	PRO	0	0.004	-0.015	46.587	0.000	0.000	0.000	0.000	0.000	0.000
406	A	439	ARG	1	0.688	0.796	47.015	0.055	0.055	0.000	0.000	0.000	0.000
407	A	440	ASN	0	-0.039	-0.018	48.880	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	441	TYR	0	-0.110	-0.101	48.797	0.002	0.002	0.000	0.000	0.000	0.000
409	A	442	LEU	0	0.051	0.021	44.512	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	443	GLY	0	0.012	0.008	46.811	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	444	SER	0	-0.002	-0.015	47.755	0.001	0.001	0.000	0.000	0.000	0.000
412	A	445	ALA	0	0.016	0.028	43.405	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	446	GLY	0	0.049	0.014	43.952	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	447	ALA	0	0.046	0.015	45.545	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	448	MET	0	-0.056	-0.036	42.881	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	449	VAL	0	0.002	0.007	40.236	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	450	ASP	-1	-0.810	-0.874	42.079	-0.071	-0.071	0.000	0.000	0.000	0.000
418	A	451	ASN	0	-0.050	-0.018	43.598	0.002	0.002	0.000	0.000	0.000	0.000
419	A	452	VAL	0	-0.046	-0.010	37.794	0.000	0.000	0.000	0.000	0.000	0.000
420	A	453	LEU	0	-0.010	0.000	38.709	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	454	GLY	0	0.029	0.025	41.273	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	455	GLY	0	-0.014	-0.003	44.286	0.001	0.001	0.000	0.000	0.000	0.000
423	A	456	ARG	1	0.754	0.854	36.113	0.098	0.098	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:PRO)