FMO DATABASE

FMODB ID: NN52Q

Calculation Name: 3U07-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U07

Chain ID: A

ChEMBL ID:

UniProt ID: Q87JZ2

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	397
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6899142.603644
FMO2-HF: Nuclear repulsion	6738157.059326
FMO2-HF: Total energy	-160985.544317
FMO2-MP2: Total energy	-161449.227172

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:25:THR)

Summations of interaction energy for fragment #1(A:25:THR)

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.
-29.784	-27.621	14.813	-8.968	-8.009	-0.053

Interaction energy analysis for fragmet #1(A:25:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / 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	27	VAL	0	-0.018	-0.005	2.978	-6.609	-2.874	0.390	-1.829	-2.296	0.016
4	A	28	ASP	-1	-0.818	-0.903	1.825	-22.459	-24.387	14.423	-7.022	-5.474	-0.069
5	A	29	LEU	0	-0.026	-0.003	3.979	0.889	1.245	0.000	-0.117	-0.239	0.000
6	A	30	ALA	0	0.005	-0.007	6.302	0.414	0.414	0.000	0.000	0.000	0.000
7	A	31	GLU	-1	-0.787	-0.881	7.042	-1.213	-1.213	0.000	0.000	0.000	0.000
8	A	32	ASP	-1	-0.850	-0.896	8.208	-0.996	-0.996	0.000	0.000	0.000	0.000
9	A	33	ALA	0	-0.005	0.001	9.976	0.174	0.174	0.000	0.000	0.000	0.000
10	A	34	TYR	0	-0.041	-0.031	11.589	0.098	0.098	0.000	0.000	0.000	0.000
11	A	35	ILE	0	-0.001	0.001	11.421	0.039	0.039	0.000	0.000	0.000	0.000
12	A	36	TYR	0	-0.056	-0.040	14.260	0.040	0.040	0.000	0.000	0.000	0.000
13	A	37	GLY	0	0.018	0.009	15.856	0.043	0.043	0.000	0.000	0.000	0.000
14	A	38	TYR	0	0.009	0.004	17.291	0.031	0.031	0.000	0.000	0.000	0.000
15	A	39	SER	0	0.040	0.011	19.060	0.026	0.026	0.000	0.000	0.000	0.000
16	A	40	ILE	0	0.003	0.023	20.381	0.018	0.018	0.000	0.000	0.000	0.000
17	A	41	ASP	-1	-0.769	-0.857	20.679	0.095	0.095	0.000	0.000	0.000	0.000
18	A	42	GLU	-1	-0.868	-0.925	22.154	0.003	0.003	0.000	0.000	0.000	0.000
19	A	43	ALA	0	0.040	0.031	24.596	0.008	0.008	0.000	0.000	0.000	0.000
20	A	44	TYR	0	-0.038	-0.050	25.683	0.009	0.009	0.000	0.000	0.000	0.000
21	A	45	LYS	1	0.809	0.886	21.500	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	46	PHE	0	-0.001	0.007	28.023	0.004	0.004	0.000	0.000	0.000	0.000
23	A	47	PHE	0	0.037	0.023	30.418	0.003	0.003	0.000	0.000	0.000	0.000
24	A	48	TYR	0	-0.008	-0.015	30.712	0.008	0.008	0.000	0.000	0.000	0.000
25	A	49	HIS	0	-0.091	-0.077	29.959	0.007	0.007	0.000	0.000	0.000	0.000
26	A	50	THR	0	-0.071	-0.036	33.772	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	51	ALA	0	0.035	0.018	35.834	0.003	0.003	0.000	0.000	0.000	0.000
28	A	52	VAL	0	-0.019	0.007	33.919	0.004	0.004	0.000	0.000	0.000	0.000
29	A	53	GLU	-1	-0.899	-0.940	34.639	0.046	0.046	0.000	0.000	0.000	0.000
30	A	54	ASN	0	-0.091	-0.046	37.790	0.001	0.001	0.000	0.000	0.000	0.000
31	A	55	ASN	0	-0.084	-0.047	40.204	0.001	0.001	0.000	0.000	0.000	0.000
32	A	56	TYR	0	-0.017	-0.002	39.532	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	57	PRO	0	0.004	0.019	41.536	0.003	0.003	0.000	0.000	0.000	0.000
34	A	58	LEU	0	-0.026	-0.023	38.173	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	59	ASN	0	-0.047	-0.046	41.526	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	60	GLU	-1	-0.886	-0.936	43.404	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	61	PHE	0	-0.018	-0.023	43.632	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	62	GLN	0	-0.036	-0.017	38.860	0.002	0.002	0.000	0.000	0.000	0.000
39	A	76	PRO	0	-0.001	-0.020	36.987	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	77	THR	0	-0.026	-0.008	37.960	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	78	ILE	0	0.061	0.042	39.960	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	79	ASN	0	0.021	0.005	41.529	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	80	ASN	0	-0.010	-0.022	43.694	0.006	0.006	0.000	0.000	0.000	0.000
44	A	81	ASP	-1	-0.787	-0.879	45.166	-0.066	-0.066	0.000	0.000	0.000	0.000
45	A	82	THR	0	-0.035	-0.011	44.955	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	83	LEU	0	0.022	0.035	46.738	0.001	0.001	0.000	0.000	0.000	0.000
47	A	84	HIS	0	-0.037	-0.038	43.275	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	85	LEU	0	0.052	0.043	44.324	0.004	0.004	0.000	0.000	0.000	0.000
49	A	86	MET	0	-0.025	-0.016	39.201	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	87	GLY	0	0.061	0.033	40.199	0.005	0.005	0.000	0.000	0.000	0.000
51	A	88	TRP	0	-0.024	0.010	32.491	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	89	LEU	0	0.032	0.020	37.976	0.005	0.005	0.000	0.000	0.000	0.000
53	A	90	ASP	-1	-0.779	-0.885	37.313	0.005	0.005	0.000	0.000	0.000	0.000
54	A	91	VAL	0	-0.025	0.005	36.880	0.001	0.001	0.000	0.000	0.000	0.000
55	A	92	ALA	0	0.004	0.008	36.362	0.000	0.000	0.000	0.000	0.000	0.000
56	A	93	ALA	0	-0.093	-0.033	37.943	0.003	0.003	0.000	0.000	0.000	0.000
57	A	94	GLU	-1	-0.811	-0.875	41.625	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	95	PRO	0	0.015	0.010	41.921	0.000	0.000	0.000	0.000	0.000	0.000
59	A	96	VAL	0	-0.005	0.007	41.725	0.004	0.004	0.000	0.000	0.000	0.000
60	A	97	ILE	0	-0.029	-0.019	44.025	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	98	VAL	0	0.003	0.005	43.194	0.003	0.003	0.000	0.000	0.000	0.000
62	A	99	SER	0	-0.060	-0.046	46.476	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	100	VAL	0	0.004	0.004	47.071	0.000	0.000	0.000	0.000	0.000	0.000
64	A	101	PRO	0	0.002	0.020	50.364	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	102	ASP	-1	-0.832	-0.898	52.872	-0.045	-0.045	0.000	0.000	0.000	0.000
66	A	103	MET	0	-0.016	0.007	50.546	0.003	0.003	0.000	0.000	0.000	0.000
67	A	104	ASP	-1	-0.784	-0.866	54.708	-0.042	-0.042	0.000	0.000	0.000	0.000
68	A	105	GLU	-1	-0.939	-0.987	55.512	-0.050	-0.050	0.000	0.000	0.000	0.000
69	A	106	GLY	0	-0.003	0.002	54.206	0.001	0.001	0.000	0.000	0.000	0.000
70	A	107	ARG	1	0.711	0.810	51.863	0.040	0.040	0.000	0.000	0.000	0.000
71	A	108	TYR	0	0.031	0.000	42.469	0.000	0.000	0.000	0.000	0.000	0.000
72	A	109	TRP	0	0.002	-0.023	46.268	0.003	0.003	0.000	0.000	0.000	0.000
73	A	110	ILE	0	-0.026	-0.015	39.957	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	111	LEU	0	0.004	0.017	42.022	0.004	0.004	0.000	0.000	0.000	0.000
75	A	112	HIS	0	-0.057	-0.038	34.156	0.002	0.002	0.000	0.000	0.000	0.000
76	A	113	THR	0	0.019	-0.015	36.385	0.007	0.007	0.000	0.000	0.000	0.000
77	A	114	MET	0	-0.019	0.019	31.084	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	115	ASP	-1	-0.744	-0.866	28.035	-0.107	-0.107	0.000	0.000	0.000	0.000
79	A	116	MET	0	-0.049	-0.029	28.073	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	117	GLY	0	0.037	-0.006	24.570	0.009	0.009	0.000	0.000	0.000	0.000
81	A	118	HIS	0	-0.005	0.022	24.461	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	119	TYR	0	-0.030	0.003	22.792	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	120	THR	0	-0.022	-0.028	28.356	0.021	0.021	0.000	0.000	0.000	0.000
84	A	121	ASN	0	-0.010	-0.010	31.987	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	122	ALA	0	0.029	0.025	34.215	0.003	0.003	0.000	0.000	0.000	0.000
86	A	123	ALA	0	0.019	-0.011	37.451	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	124	PHE	0	0.029	0.037	39.481	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	125	SER	0	0.042	-0.001	42.823	0.004	0.004	0.000	0.000	0.000	0.000
89	A	126	SER	0	0.002	-0.007	45.086	0.000	0.000	0.000	0.000	0.000	0.000
90	A	127	ARG	1	0.826	0.912	40.583	0.104	0.104	0.000	0.000	0.000	0.000
91	A	128	THR	0	-0.075	-0.048	42.666	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	129	ARG	1	0.743	0.866	46.097	0.061	0.061	0.000	0.000	0.000	0.000
93	A	130	GLY	0	0.010	0.016	49.177	0.004	0.004	0.000	0.000	0.000	0.000
94	A	131	THR	0	-0.012	-0.013	51.193	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	132	LYS	1	0.809	0.905	51.810	0.046	0.046	0.000	0.000	0.000	0.000
96	A	133	GLY	0	0.079	0.040	50.304	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	134	GLY	0	0.011	-0.014	49.882	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	135	GLN	0	0.004	0.029	49.514	0.003	0.003	0.000	0.000	0.000	0.000
99	A	136	PHE	0	0.056	0.018	44.064	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	137	MET	0	0.001	0.004	43.664	0.005	0.005	0.000	0.000	0.000	0.000
101	A	138	PHE	0	0.004	0.003	38.512	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	139	ALA	0	-0.002	-0.010	39.145	0.008	0.008	0.000	0.000	0.000	0.000
103	A	140	ALA	0	0.099	0.059	35.119	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	141	GLN	0	-0.068	-0.055	31.614	0.004	0.004	0.000	0.000	0.000	0.000
105	A	142	ASP	-1	-0.850	-0.906	33.672	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	143	TRP	0	-0.019	0.009	35.578	0.004	0.004	0.000	0.000	0.000	0.000
107	A	144	GLN	0	0.022	0.010	39.143	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	145	GLY	0	-0.017	-0.022	41.833	0.005	0.005	0.000	0.000	0.000	0.000
109	A	146	GLU	-1	-0.972	-0.977	44.974	-0.029	-0.029	0.000	0.000	0.000	0.000
110	A	147	VAL	0	0.025	0.002	45.499	0.001	0.001	0.000	0.000	0.000	0.000
111	A	148	PRO	0	-0.002	0.001	48.165	0.001	0.001	0.000	0.000	0.000	0.000
112	A	149	ALA	0	0.018	-0.004	51.109	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	150	SER	0	-0.061	-0.025	53.306	0.000	0.000	0.000	0.000	0.000	0.000
114	A	151	VAL	0	-0.023	0.000	46.801	0.001	0.001	0.000	0.000	0.000	0.000
115	A	152	ASP	-1	-0.859	-0.909	48.540	-0.048	-0.048	0.000	0.000	0.000	0.000
116	A	153	GLU	-1	-0.862	-0.922	43.792	-0.070	-0.070	0.000	0.000	0.000	0.000
117	A	154	VAL	0	-0.045	-0.037	41.238	0.005	0.005	0.000	0.000	0.000	0.000
118	A	155	VAL	0	0.000	0.017	37.093	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	156	ARG	1	0.819	0.904	35.513	0.058	0.058	0.000	0.000	0.000	0.000
120	A	157	VAL	0	-0.012	-0.010	33.361	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	158	ASP	-1	-0.811	-0.915	28.578	-0.096	-0.096	0.000	0.000	0.000	0.000
122	A	159	SER	0	-0.035	-0.030	29.192	0.001	0.001	0.000	0.000	0.000	0.000
123	A	160	ASN	0	-0.036	-0.046	31.027	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	161	LEU	0	0.028	0.028	32.403	0.000	0.000	0.000	0.000	0.000	0.000
125	A	162	VAL	0	0.004	0.011	32.737	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	163	LYS	1	0.891	0.960	33.706	0.058	0.058	0.000	0.000	0.000	0.000
127	A	164	LEU	0	0.006	0.006	35.311	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	165	MET	0	-0.037	-0.022	37.864	0.005	0.005	0.000	0.000	0.000	0.000
129	A	166	GLY	0	0.065	0.035	39.863	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	167	ARG	1	0.879	0.941	37.362	0.077	0.077	0.000	0.000	0.000	0.000
131	A	168	ILE	0	0.045	0.025	44.948	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	169	MET	0	-0.048	-0.001	48.575	0.002	0.002	0.000	0.000	0.000	0.000
133	A	170	ALA	0	0.007	0.008	50.078	0.003	0.003	0.000	0.000	0.000	0.000
134	A	171	VAL	0	-0.064	-0.033	52.057	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	172	ASN	0	-0.025	-0.018	54.423	0.002	0.002	0.000	0.000	0.000	0.000
136	A	173	ASP	-1	-0.839	-0.925	56.759	-0.030	-0.030	0.000	0.000	0.000	0.000
137	A	174	GLU	-1	-0.859	-0.910	58.080	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	175	ASP	-1	-0.799	-0.885	55.624	-0.041	-0.041	0.000	0.000	0.000	0.000
139	A	176	ALA	0	0.017	0.003	54.618	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	177	LYS	1	0.842	0.906	55.713	0.025	0.025	0.000	0.000	0.000	0.000
141	A	178	VAL	0	-0.018	0.009	57.936	0.001	0.001	0.000	0.000	0.000	0.000
142	A	179	ALA	0	0.021	0.005	52.715	0.000	0.000	0.000	0.000	0.000	0.000
143	A	180	LEU	0	0.007	-0.010	53.622	0.000	0.000	0.000	0.000	0.000	0.000
144	A	181	ASN	0	-0.052	-0.031	55.135	0.002	0.002	0.000	0.000	0.000	0.000
145	A	182	TYR	0	-0.002	0.013	53.791	0.001	0.001	0.000	0.000	0.000	0.000
146	A	183	MET	0	-0.049	-0.030	49.111	0.000	0.000	0.000	0.000	0.000	0.000
147	A	184	ASP	-1	-0.908	-0.949	51.668	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	185	GLN	0	-0.079	-0.046	54.094	0.000	0.000	0.000	0.000	0.000	0.000
149	A	186	TRP	0	-0.042	-0.018	44.889	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	187	ASN	0	-0.028	-0.025	49.635	0.004	0.004	0.000	0.000	0.000	0.000
151	A	188	ILE	0	-0.017	-0.003	43.885	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	189	ARG	1	0.908	0.984	47.273	0.023	0.023	0.000	0.000	0.000	0.000
153	A	190	THR	0	-0.006	-0.014	45.406	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	191	LEU	0	-0.008	0.001	46.212	0.000	0.000	0.000	0.000	0.000	0.000
155	A	192	SER	0	-0.096	-0.093	48.286	0.000	0.000	0.000	0.000	0.000	0.000
156	A	193	GLU	-1	-0.852	-0.929	50.598	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	194	TYR	0	-0.033	-0.036	50.563	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	195	LEU	0	-0.053	-0.027	51.381	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	196	GLY	0	-0.016	0.007	54.519	0.001	0.001	0.000	0.000	0.000	0.000
160	A	197	LYS	1	0.844	0.928	51.297	0.008	0.008	0.000	0.000	0.000	0.000
161	A	198	ASN	0	0.024	0.003	53.527	0.000	0.000	0.000	0.000	0.000	0.000
162	A	199	GLY	0	0.032	-0.005	49.502	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	200	PRO	0	-0.024	0.002	44.759	0.004	0.004	0.000	0.000	0.000	0.000
164	A	201	LYS	1	0.901	0.950	42.763	-0.031	-0.031	0.000	0.000	0.000	0.000
165	A	202	PRO	0	0.084	0.041	43.216	0.003	0.003	0.000	0.000	0.000	0.000
166	A	203	VAL	0	0.006	0.009	36.963	0.006	0.006	0.000	0.000	0.000	0.000
167	A	204	GLN	0	-0.044	-0.020	39.249	0.000	0.000	0.000	0.000	0.000	0.000
168	A	205	ARG	1	0.732	0.819	34.045	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	206	THR	0	-0.026	-0.016	32.624	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	207	TYR	0	0.053	0.021	31.745	0.007	0.007	0.000	0.000	0.000	0.000
171	A	208	PRO	0	0.024	0.021	27.505	0.005	0.005	0.000	0.000	0.000	0.000
172	A	209	ASP	-1	-0.773	-0.859	29.278	0.107	0.107	0.000	0.000	0.000	0.000
173	A	210	PRO	0	0.039	0.046	26.589	0.022	0.022	0.000	0.000	0.000	0.000
174	A	211	LYS	1	0.899	0.957	26.009	-0.094	-0.094	0.000	0.000	0.000	0.000
175	A	212	LYS	1	0.773	0.867	26.946	-0.134	-0.134	0.000	0.000	0.000	0.000
176	A	213	SER	0	0.024	0.016	24.335	0.014	0.014	0.000	0.000	0.000	0.000
177	A	214	THR	0	-0.075	-0.074	18.780	0.003	0.003	0.000	0.000	0.000	0.000
178	A	215	TRP	0	0.051	0.008	12.862	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	216	LEU	0	-0.036	0.000	14.851	-0.030	-0.030	0.000	0.000	0.000	0.000
180	A	217	GLU	-1	-0.817	-0.883	18.890	0.218	0.218	0.000	0.000	0.000	0.000
181	A	218	ARG	1	0.751	0.846	21.482	-0.154	-0.154	0.000	0.000	0.000	0.000
182	A	219	VAL	0	0.038	0.024	19.005	-0.022	-0.022	0.000	0.000	0.000	0.000
183	A	220	ASN	0	-0.011	-0.018	19.190	-0.052	-0.052	0.000	0.000	0.000	0.000
184	A	221	PHE	0	-0.016	-0.008	22.628	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	222	VAL	0	-0.004	-0.010	25.076	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	223	LEU	0	-0.029	-0.024	20.362	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	224	CYS	0	-0.116	-0.041	23.467	0.008	0.008	0.000	0.000	0.000	0.000
188	A	225	ASP	-1	-0.774	-0.848	27.743	0.009	0.009	0.000	0.000	0.000	0.000
189	A	226	GLY	0	0.039	0.016	30.144	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	227	SER	0	-0.004	-0.028	29.156	0.004	0.004	0.000	0.000	0.000	0.000
191	A	228	MET	0	-0.017	0.010	24.066	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	229	GLY	0	0.004	-0.005	23.437	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	230	ASN	0	-0.068	-0.041	23.430	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	231	ALA	0	-0.003	0.002	24.752	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	232	ASP	-1	-0.738	-0.838	20.539	-0.211	-0.211	0.000	0.000	0.000	0.000
196	A	233	LYS	1	0.873	0.917	19.897	0.109	0.109	0.000	0.000	0.000	0.000
197	A	234	GLN	0	0.004	-0.015	18.778	0.014	0.014	0.000	0.000	0.000	0.000
198	A	235	TRP	0	-0.017	-0.002	14.479	-0.156	-0.156	0.000	0.000	0.000	0.000
199	A	236	LEU	0	0.025	0.011	15.092	-0.027	-0.027	0.000	0.000	0.000	0.000
200	A	237	ASP	-1	-0.844	-0.899	15.553	-0.133	-0.133	0.000	0.000	0.000	0.000
201	A	238	LYS	1	0.754	0.878	11.263	0.677	0.677	0.000	0.000	0.000	0.000
202	A	239	TYR	0	-0.040	-0.068	10.623	0.067	0.067	0.000	0.000	0.000	0.000
203	A	240	GLN	0	-0.002	0.005	12.585	0.122	0.122	0.000	0.000	0.000	0.000
204	A	241	SER	0	-0.048	-0.023	8.775	0.072	0.072	0.000	0.000	0.000	0.000
205	A	242	ILE	0	-0.020	-0.009	7.686	0.308	0.308	0.000	0.000	0.000	0.000
206	A	243	GLY	0	-0.005	-0.002	11.585	0.060	0.060	0.000	0.000	0.000	0.000
207	A	244	VAL	0	-0.002	0.005	14.254	-0.035	-0.035	0.000	0.000	0.000	0.000
208	A	245	GLU	-1	-0.807	-0.904	16.684	0.188	0.188	0.000	0.000	0.000	0.000
209	A	246	PRO	0	0.031	0.013	19.704	0.018	0.018	0.000	0.000	0.000	0.000
210	A	248	LYS	1	0.756	0.901	18.185	-0.293	-0.293	0.000	0.000	0.000	0.000
211	A	249	THR	0	0.028	-0.001	22.305	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	250	ASP	-1	-0.924	-0.935	21.307	0.334	0.334	0.000	0.000	0.000	0.000
213	A	251	PHE	0	0.049	0.008	16.850	0.023	0.023	0.000	0.000	0.000	0.000
214	A	252	THR	0	-0.024	-0.022	13.839	0.060	0.060	0.000	0.000	0.000	0.000
215	A	253	PRO	0	0.025	-0.014	14.988	0.027	0.027	0.000	0.000	0.000	0.000
216	A	254	GLU	-1	-0.801	-0.872	7.487	2.794	2.794	0.000	0.000	0.000	0.000
217	A	255	GLN	0	0.050	0.031	10.553	0.137	0.137	0.000	0.000	0.000	0.000
218	A	256	LEU	0	0.035	0.026	12.189	-0.047	-0.047	0.000	0.000	0.000	0.000
219	A	257	LYS	1	0.760	0.863	7.568	-2.626	-2.626	0.000	0.000	0.000	0.000
220	A	258	LEU	0	-0.026	-0.020	5.689	0.077	0.077	0.000	0.000	0.000	0.000
221	A	259	ALA	0	0.074	0.042	9.543	-0.149	-0.149	0.000	0.000	0.000	0.000
222	A	260	LYS	1	0.967	0.998	12.760	-0.668	-0.668	0.000	0.000	0.000	0.000
223	A	261	VAL	0	-0.067	-0.039	8.090	-0.081	-0.081	0.000	0.000	0.000	0.000
224	A	262	GLY	0	0.032	0.011	9.346	-0.153	-0.153	0.000	0.000	0.000	0.000
225	A	263	GLU	-1	-0.897	-0.954	10.198	0.055	0.055	0.000	0.000	0.000	0.000
226	A	264	LYS	1	0.740	0.856	12.743	-0.260	-0.260	0.000	0.000	0.000	0.000
227	A	265	LYS	1	0.808	0.880	6.997	0.844	0.844	0.000	0.000	0.000	0.000
228	A	266	GLY	0	0.073	0.039	11.116	-0.143	-0.143	0.000	0.000	0.000	0.000
229	A	267	MET	0	-0.008	0.018	12.553	-0.045	-0.045	0.000	0.000	0.000	0.000
230	A	268	GLU	-1	-0.857	-0.915	13.440	0.030	0.030	0.000	0.000	0.000	0.000
231	A	269	HIS	0	-0.043	-0.030	11.955	-0.056	-0.056	0.000	0.000	0.000	0.000
232	A	270	LEU	0	0.024	0.010	14.066	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	271	VAL	0	-0.055	-0.019	17.266	0.015	0.015	0.000	0.000	0.000	0.000
234	A	272	GLU	-1	-0.901	-0.939	15.944	-0.487	-0.487	0.000	0.000	0.000	0.000
235	A	273	LEU	0	-0.082	-0.011	16.759	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	274	ALA	0	0.081	0.038	18.953	0.015	0.015	0.000	0.000	0.000	0.000
237	A	275	PRO	0	-0.096	-0.054	21.786	0.014	0.014	0.000	0.000	0.000	0.000
238	A	276	LYS	1	0.758	0.858	18.172	0.457	0.457	0.000	0.000	0.000	0.000
239	A	277	MET	0	-0.011	0.010	21.301	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	278	THR	0	0.006	-0.002	25.040	0.018	0.018	0.000	0.000	0.000	0.000
241	A	279	ASP	-1	-0.799	-0.871	27.604	-0.220	-0.220	0.000	0.000	0.000	0.000
242	A	280	ALA	0	0.063	0.030	27.928	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	281	ARG	1	0.784	0.852	29.539	0.220	0.220	0.000	0.000	0.000	0.000
244	A	282	THR	0	-0.086	-0.051	24.447	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	283	LEU	0	-0.011	0.007	24.227	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	284	LEU	0	-0.025	-0.010	26.285	0.011	0.011	0.000	0.000	0.000	0.000
247	A	285	GLY	0	0.030	-0.002	29.201	0.001	0.001	0.000	0.000	0.000	0.000
248	A	286	THR	0	-0.040	-0.039	29.971	0.006	0.006	0.000	0.000	0.000	0.000
249	A	287	ARG	1	0.857	0.907	24.376	0.135	0.135	0.000	0.000	0.000	0.000
250	A	288	ASP	-1	-0.863	-0.904	27.362	-0.173	-0.173	0.000	0.000	0.000	0.000
251	A	289	THR	0	-0.054	-0.031	28.827	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	290	LEU	0	-0.013	0.005	24.617	-0.021	-0.021	0.000	0.000	0.000	0.000
253	A	291	GLY	0	0.029	0.022	23.369	-0.021	-0.021	0.000	0.000	0.000	0.000
254	A	292	ASP	-1	-0.889	-0.931	20.838	-0.365	-0.365	0.000	0.000	0.000	0.000
255	A	293	ALA	0	-0.022	0.004	20.287	-0.051	-0.051	0.000	0.000	0.000	0.000
256	A	294	PRO	0	0.013	-0.005	16.945	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	295	ARG	1	0.886	0.937	14.854	0.468	0.468	0.000	0.000	0.000	0.000
258	A	296	ASP	-1	-0.772	-0.880	14.592	-0.638	-0.638	0.000	0.000	0.000	0.000
259	A	297	ILE	0	0.005	-0.013	16.605	0.066	0.066	0.000	0.000	0.000	0.000
260	A	298	PHE	0	0.008	0.003	19.810	0.046	0.046	0.000	0.000	0.000	0.000
261	A	299	ALA	0	-0.009	0.002	18.177	0.046	0.046	0.000	0.000	0.000	0.000
262	A	300	GLU	-1	-0.793	-0.944	19.726	-0.253	-0.253	0.000	0.000	0.000	0.000
263	A	301	GLY	0	0.011	0.016	22.133	0.029	0.029	0.000	0.000	0.000	0.000
264	A	302	THR	0	-0.085	-0.048	22.763	0.027	0.027	0.000	0.000	0.000	0.000
265	A	303	TYR	0	-0.054	-0.023	22.029	0.036	0.036	0.000	0.000	0.000	0.000
266	A	304	LEU	0	-0.042	-0.017	24.171	0.021	0.021	0.000	0.000	0.000	0.000
267	A	305	GLY	0	-0.067	-0.035	26.926	0.013	0.013	0.000	0.000	0.000	0.000
268	A	306	GLN	0	0.017	0.007	26.516	0.010	0.010	0.000	0.000	0.000	0.000
269	A	307	TRP	0	-0.044	-0.052	29.213	0.008	0.008	0.000	0.000	0.000	0.000
270	A	308	GLY	0	-0.011	0.002	31.341	0.007	0.007	0.000	0.000	0.000	0.000
271	A	309	LEU	0	-0.042	-0.028	32.819	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	310	PRO	0	0.051	0.027	32.821	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	311	PRO	0	0.005	0.015	32.308	0.011	0.011	0.000	0.000	0.000	0.000
274	A	312	ILE	0	-0.004	0.016	35.174	0.007	0.007	0.000	0.000	0.000	0.000
275	A	313	GLU	-1	-0.794	-0.873	37.737	-0.094	-0.094	0.000	0.000	0.000	0.000
276	A	314	ALA	0	-0.016	-0.030	38.117	0.009	0.009	0.000	0.000	0.000	0.000
277	A	315	SER	0	0.016	0.016	36.515	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	316	TYR	0	-0.054	-0.039	32.370	0.013	0.013	0.000	0.000	0.000	0.000
279	A	317	ARG	1	0.797	0.906	35.949	0.137	0.137	0.000	0.000	0.000	0.000
280	A	318	LYS	1	0.870	0.930	36.177	0.094	0.094	0.000	0.000	0.000	0.000
281	A	319	SER	0	0.040	0.028	38.271	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	320	ASP	-1	-0.753	-0.888	38.486	-0.070	-0.070	0.000	0.000	0.000	0.000
283	A	321	PHE	0	0.001	-0.004	37.381	0.005	0.005	0.000	0.000	0.000	0.000
284	A	322	ASP	-1	-0.726	-0.860	42.349	-0.074	-0.074	0.000	0.000	0.000	0.000
285	A	323	SER	0	-0.019	-0.019	43.955	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	324	ILE	0	-0.114	-0.047	45.304	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	325	GLY	0	0.018	0.024	42.131	0.000	0.000	0.000	0.000	0.000	0.000
288	A	326	GLN	0	-0.084	-0.050	42.671	0.005	0.005	0.000	0.000	0.000	0.000
289	A	327	LYS	1	0.749	0.878	41.094	0.063	0.063	0.000	0.000	0.000	0.000
290	A	328	LEU	0	-0.032	0.011	43.384	0.003	0.003	0.000	0.000	0.000	0.000
291	A	329	ASP	-1	-0.710	-0.852	45.664	-0.041	-0.041	0.000	0.000	0.000	0.000
292	A	330	GLY	0	0.048	0.025	48.409	0.000	0.000	0.000	0.000	0.000	0.000
293	A	331	SER	0	-0.061	-0.035	51.001	0.002	0.002	0.000	0.000	0.000	0.000
294	A	332	LYS	1	0.762	0.867	49.333	0.042	0.042	0.000	0.000	0.000	0.000
295	A	333	HIS	0	0.010	0.013	49.782	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	334	ASP	-1	-0.739	-0.792	53.587	-0.042	-0.042	0.000	0.000	0.000	0.000
297	A	335	TYR	0	-0.005	-0.034	48.932	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	336	VAL	0	-0.034	-0.015	52.236	0.002	0.002	0.000	0.000	0.000	0.000
299	A	337	MET	0	0.012	0.029	45.956	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	338	ARG	1	0.806	0.877	50.588	0.067	0.067	0.000	0.000	0.000	0.000
301	A	339	PHE	0	0.013	0.007	48.484	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	340	LYS	1	0.867	0.953	49.857	0.080	0.080	0.000	0.000	0.000	0.000
303	A	341	ALA	0	-0.001	-0.007	49.072	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	342	PRO	0	0.007	0.007	44.578	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	343	ASN	0	-0.031	-0.013	43.945	0.009	0.009	0.000	0.000	0.000	0.000
306	A	344	VAL	0	-0.044	-0.025	43.641	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	345	SER	0	-0.033	-0.040	45.510	0.001	0.001	0.000	0.000	0.000	0.000
308	A	346	GLU	-1	-0.815	-0.864	45.693	-0.073	-0.073	0.000	0.000	0.000	0.000
309	A	347	PHE	0	-0.047	-0.037	46.668	0.005	0.005	0.000	0.000	0.000	0.000
310	A	348	TRP	0	0.004	0.007	45.865	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	349	SER	0	-0.052	-0.057	45.635	0.004	0.004	0.000	0.000	0.000	0.000
312	A	350	VAL	0	0.011	0.005	45.338	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	351	THR	0	-0.028	-0.030	44.507	0.005	0.005	0.000	0.000	0.000	0.000
314	A	352	ILE	0	-0.005	0.013	44.767	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	353	TYR	0	0.000	-0.024	42.547	0.002	0.002	0.000	0.000	0.000	0.000
316	A	354	GLY	0	0.022	0.018	44.462	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	355	ASN	0	-0.040	-0.062	39.548	0.001	0.001	0.000	0.000	0.000	0.000
318	A	356	ASP	-1	-0.810	-0.881	40.477	-0.034	-0.034	0.000	0.000	0.000	0.000
319	A	357	ASN	0	0.020	-0.005	41.858	0.000	0.000	0.000	0.000	0.000	0.000
320	A	358	ARG	1	0.982	1.004	33.240	0.060	0.060	0.000	0.000	0.000	0.000
321	A	359	LEU	0	0.019	0.013	41.020	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	360	MET	0	-0.024	0.001	44.297	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	361	ALA	0	-0.011	0.004	47.231	0.003	0.003	0.000	0.000	0.000	0.000
324	A	362	LYS	1	0.838	0.895	49.741	0.023	0.023	0.000	0.000	0.000	0.000
325	A	363	ASN	0	-0.011	-0.013	53.401	0.001	0.001	0.000	0.000	0.000	0.000
326	A	364	ASP	-1	-0.865	-0.938	56.040	-0.023	-0.023	0.000	0.000	0.000	0.000
327	A	365	LEU	0	-0.069	-0.039	58.370	0.001	0.001	0.000	0.000	0.000	0.000
328	A	366	ASN	0	0.005	0.018	55.168	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	367	ARG	1	0.839	0.938	54.459	0.040	0.040	0.000	0.000	0.000	0.000
330	A	368	HIS	1	0.894	0.935	49.419	0.036	0.036	0.000	0.000	0.000	0.000
331	A	369	SER	0	0.062	0.040	48.552	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	370	ARG	1	0.835	0.902	49.888	0.052	0.052	0.000	0.000	0.000	0.000
333	A	371	GLY	0	0.125	0.060	49.717	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	372	ASP	-1	-0.824	-0.901	50.453	-0.064	-0.064	0.000	0.000	0.000	0.000
335	A	373	ARG	1	0.874	0.925	51.837	0.060	0.060	0.000	0.000	0.000	0.000
336	A	374	THR	0	-0.102	-0.047	54.053	0.003	0.003	0.000	0.000	0.000	0.000
337	A	375	MET	0	-0.016	0.026	52.239	0.002	0.002	0.000	0.000	0.000	0.000
338	A	376	LYS	1	0.877	0.927	56.862	0.053	0.053	0.000	0.000	0.000	0.000
339	A	377	ALA	0	0.021	0.022	55.772	0.000	0.000	0.000	0.000	0.000	0.000
340	A	378	ASP	-1	-0.718	-0.849	57.522	-0.060	-0.060	0.000	0.000	0.000	0.000
341	A	379	LYS	1	0.825	0.882	59.966	0.055	0.055	0.000	0.000	0.000	0.000
342	A	380	ASP	-1	-0.839	-0.880	58.963	-0.059	-0.059	0.000	0.000	0.000	0.000
343	A	381	GLY	0	0.026	0.002	56.537	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	382	TYR	0	-0.066	-0.054	52.542	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	383	TYR	0	0.071	0.047	52.200	0.003	0.003	0.000	0.000	0.000	0.000
346	A	384	THR	0	-0.056	-0.052	53.722	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	385	ILE	0	0.049	0.040	50.027	0.003	0.003	0.000	0.000	0.000	0.000
348	A	386	TYR	0	-0.059	-0.063	53.630	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	387	MET	0	-0.030	-0.009	50.254	0.000	0.000	0.000	0.000	0.000	0.000
350	A	388	SER	0	0.018	-0.033	53.934	0.000	0.000	0.000	0.000	0.000	0.000
351	A	389	ALA	0	0.113	0.079	55.423	0.000	0.000	0.000	0.000	0.000	0.000
352	A	390	ASN	0	-0.021	-0.006	56.602	0.004	0.004	0.000	0.000	0.000	0.000
353	A	391	GLU	-1	-0.778	-0.895	58.330	-0.034	-0.034	0.000	0.000	0.000	0.000
354	A	392	LYS	1	0.882	0.928	60.439	0.029	0.029	0.000	0.000	0.000	0.000
355	A	393	GLY	0	0.006	0.012	64.258	0.000	0.000	0.000	0.000	0.000	0.000
356	A	394	ARG	1	0.880	0.937	60.128	0.040	0.040	0.000	0.000	0.000	0.000
357	A	395	ALA	0	-0.012	-0.011	61.588	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	396	ASP	-1	-0.889	-0.948	62.992	-0.034	-0.034	0.000	0.000	0.000	0.000
359	A	397	ASP	-1	-0.805	-0.880	60.456	-0.045	-0.045	0.000	0.000	0.000	0.000
360	A	398	PRO	0	0.005	0.010	59.641	0.000	0.000	0.000	0.000	0.000	0.000
361	A	399	ASN	0	0.000	-0.020	56.671	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	400	PHE	0	-0.025	-0.002	55.832	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	401	LEU	0	-0.008	-0.004	49.491	0.001	0.001	0.000	0.000	0.000	0.000
364	A	402	PRO	0	-0.025	-0.006	53.527	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	403	VAL	0	-0.033	-0.005	49.630	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	404	PRO	0	-0.006	0.003	48.992	0.002	0.002	0.000	0.000	0.000	0.000
367	A	405	GLU	-1	-0.872	-0.943	51.525	-0.034	-0.034	0.000	0.000	0.000	0.000
368	A	406	LYS	1	0.758	0.854	46.658	0.036	0.036	0.000	0.000	0.000	0.000
369	A	407	PRO	0	-0.012	-0.011	44.327	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	408	PHE	0	-0.033	-0.005	44.814	0.002	0.002	0.000	0.000	0.000	0.000
371	A	409	TYR	0	-0.015	-0.023	39.026	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	410	ALA	0	0.015	0.005	42.420	0.004	0.004	0.000	0.000	0.000	0.000
373	A	411	ILE	0	-0.001	0.000	38.424	-0.006	-0.006	0.000	0.000	0.000	0.000
374	A	412	MET	0	-0.024	-0.009	40.958	0.004	0.004	0.000	0.000	0.000	0.000
375	A	413	ARG	1	0.853	0.935	40.625	0.066	0.066	0.000	0.000	0.000	0.000
376	A	414	PHE	0	0.001	-0.018	40.096	0.004	0.004	0.000	0.000	0.000	0.000
377	A	415	TYR	0	-0.019	-0.014	41.185	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	416	GLY	0	0.072	0.021	42.035	0.004	0.004	0.000	0.000	0.000	0.000
379	A	417	ALA	0	-0.050	-0.007	39.402	0.002	0.002	0.000	0.000	0.000	0.000
380	A	418	ASP	-1	-0.760	-0.875	40.235	-0.133	-0.133	0.000	0.000	0.000	0.000
381	A	419	ASP	-1	-0.807	-0.905	35.751	-0.174	-0.174	0.000	0.000	0.000	0.000
382	A	420	ALA	0	0.029	0.048	36.113	-0.010	-0.010	0.000	0.000	0.000	0.000
383	A	421	ILE	0	-0.048	-0.032	36.995	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	422	GLN	0	-0.026	-0.025	34.468	-0.011	-0.011	0.000	0.000	0.000	0.000
385	A	423	SER	0	-0.017	-0.019	32.034	-0.008	-0.008	0.000	0.000	0.000	0.000
386	A	424	GLY	0	0.016	0.009	31.724	-0.013	-0.013	0.000	0.000	0.000	0.000
387	A	425	GLU	-1	-0.975	-0.983	33.466	-0.166	-0.166	0.000	0.000	0.000	0.000
388	A	426	TYR	0	-0.019	-0.003	35.657	0.010	0.010	0.000	0.000	0.000	0.000
389	A	427	GLN	0	-0.027	-0.017	35.423	0.002	0.002	0.000	0.000	0.000	0.000
390	A	428	MET	0	-0.017	-0.012	39.453	0.005	0.005	0.000	0.000	0.000	0.000
391	A	429	PRO	0	-0.007	-0.011	41.495	0.001	0.001	0.000	0.000	0.000	0.000
392	A	430	GLU	-1	-0.785	-0.880	44.670	-0.087	-0.087	0.000	0.000	0.000	0.000
393	A	431	ILE	0	-0.014	-0.008	44.680	0.004	0.004	0.000	0.000	0.000	0.000
394	A	432	LYS	1	0.821	0.894	47.497	0.081	0.081	0.000	0.000	0.000	0.000
395	A	433	VAL	0	0.034	0.022	50.194	0.003	0.003	0.000	0.000	0.000	0.000
396	A	434	VAL	0	-0.029	-0.007	52.467	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	435	LYS	1	0.927	0.961	56.163	0.055	0.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:THR)