FMO DATABASE

FMODB ID: 2JJJR

Calculation Name: 4EGV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EGV

Chain ID: A

ChEMBL ID:

UniProt ID: A0R3M0

Base Structure: X-ray

Registration Date: 2023-06-21

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	450
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7764719.463567
FMO2-HF: Nuclear repulsion	7597072.93809
FMO2-HF: Total energy	-167646.525477
FMO2-MP2: Total energy	-168135.905271

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:2:VAL)

Summations of interaction energy for fragment #1(A:2:VAL)

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.
-10.53	-3.791	14.781	-7.914	-13.603	-0.042

Interaction energy analysis for fragmet #1(A:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.009

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	4	PRO	0	-0.033	-0.043	2.373	-2.804	0.289	2.522	-2.609	-3.006	-0.023
4	A	5	ARG	1	0.991	0.980	4.474	1.483	1.654	-0.001	-0.008	-0.162	0.000
5	A	6	THR	0	-0.030	-0.004	2.087	0.643	-1.256	7.190	-2.082	-3.209	-0.006
6	A	7	PRO	0	-0.050	-0.006	4.026	0.169	0.337	0.000	-0.056	-0.111	0.000
7	A	8	VAL	0	-0.008	-0.008	4.696	0.018	0.123	-0.001	-0.003	-0.101	0.000
8	A	9	ILE	0	-0.010	-0.018	7.354	-0.100	-0.100	0.000	0.000	0.000	0.000
9	A	10	VAL	0	-0.017	-0.021	10.054	0.077	0.077	0.000	0.000	0.000	0.000
10	A	11	GLY	0	-0.005	0.011	12.290	0.011	0.011	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.032	-0.009	16.018	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.001	0.002	18.451	0.001	0.001	0.000	0.000	0.000	0.000
13	A	14	GLN	0	-0.022	-0.005	22.177	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	15	PHE	0	0.020	0.001	25.329	0.001	0.001	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.044	0.014	28.949	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.895	-0.939	32.365	0.047	0.047	0.000	0.000	0.000	0.000
17	A	26	GLY	0	-0.031	-0.031	40.561	0.000	0.000	0.000	0.000	0.000	0.000
18	A	27	MET	0	-0.019	0.010	34.622	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	28	SER	0	-0.059	-0.020	36.232	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	29	SER	0	0.060	0.008	32.986	0.001	0.001	0.000	0.000	0.000	0.000
21	A	30	VAL	0	-0.010	0.003	31.627	0.003	0.003	0.000	0.000	0.000	0.000
22	A	31	GLU	-1	-0.866	-0.940	31.134	0.037	0.037	0.000	0.000	0.000	0.000
23	A	32	LEU	0	0.040	0.022	31.307	0.005	0.005	0.000	0.000	0.000	0.000
24	A	33	ALA	0	-0.013	0.003	27.343	0.007	0.007	0.000	0.000	0.000	0.000
25	A	34	THR	0	-0.039	-0.038	26.631	0.003	0.003	0.000	0.000	0.000	0.000
26	A	35	GLU	-1	-0.954	-0.973	27.281	0.078	0.078	0.000	0.000	0.000	0.000
27	A	36	ALA	0	0.002	0.018	24.749	0.008	0.008	0.000	0.000	0.000	0.000
28	A	37	ALA	0	0.020	-0.002	22.764	0.012	0.012	0.000	0.000	0.000	0.000
29	A	38	LYS	1	0.932	0.959	22.516	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	39	ALA	0	0.026	0.027	23.696	0.008	0.008	0.000	0.000	0.000	0.000
31	A	40	ALA	0	0.012	0.014	18.873	0.017	0.017	0.000	0.000	0.000	0.000
32	A	41	LEU	0	-0.020	-0.030	18.555	0.021	0.021	0.000	0.000	0.000	0.000
33	A	42	HIS	0	-0.008	0.000	19.876	0.005	0.005	0.000	0.000	0.000	0.000
34	A	43	ASP	-1	-0.827	-0.889	17.604	0.281	0.281	0.000	0.000	0.000	0.000
35	A	44	CYS	0	-0.059	-0.034	14.658	0.027	0.027	0.000	0.000	0.000	0.000
36	A	45	GLY	0	-0.004	0.008	15.191	0.035	0.035	0.000	0.000	0.000	0.000
37	A	46	ALA	0	0.024	0.019	15.783	0.005	0.005	0.000	0.000	0.000	0.000
38	A	47	ASP	-1	-0.862	-0.913	17.788	0.083	0.083	0.000	0.000	0.000	0.000
39	A	48	ALA	0	0.066	0.023	20.295	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	49	ASP	-1	-0.906	-0.948	21.923	0.055	0.055	0.000	0.000	0.000	0.000
41	A	50	THR	0	-0.138	-0.112	19.561	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	51	VAL	0	0.009	0.008	16.703	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	52	ALA	0	0.029	0.005	18.915	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	53	ARG	1	0.891	0.934	21.877	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	54	ALA	0	-0.026	0.001	17.176	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	55	ILE	0	-0.033	0.006	18.179	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	56	ASP	-1	-0.745	-0.876	16.546	-0.115	-0.115	0.000	0.000	0.000	0.000
48	A	57	THR	0	-0.077	-0.049	18.731	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	58	VAL	0	-0.021	0.003	19.632	0.015	0.015	0.000	0.000	0.000	0.000
50	A	59	ALA	0	0.034	0.016	20.960	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	60	GLY	0	0.002	0.014	22.822	0.012	0.012	0.000	0.000	0.000	0.000
52	A	61	THR	0	-0.005	-0.026	24.510	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	62	ARG	1	0.840	0.913	26.820	0.016	0.016	0.000	0.000	0.000	0.000
54	A	63	GLN	0	0.023	0.020	30.480	0.001	0.001	0.000	0.000	0.000	0.000
55	A	78	SER	0	0.000	-0.022	36.533	0.000	0.000	0.000	0.000	0.000	0.000
56	A	79	ASN	0	0.015	0.006	30.904	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	80	TYR	0	0.026	0.028	28.081	0.002	0.002	0.000	0.000	0.000	0.000
58	A	81	PRO	0	0.068	0.032	26.342	0.004	0.004	0.000	0.000	0.000	0.000
59	A	82	ARG	1	0.946	0.959	26.801	0.039	0.039	0.000	0.000	0.000	0.000
60	A	83	SER	0	-0.099	-0.064	29.330	0.001	0.001	0.000	0.000	0.000	0.000
61	A	84	VAL	0	0.000	0.023	25.920	0.002	0.002	0.000	0.000	0.000	0.000
62	A	85	ALA	0	0.031	0.006	25.971	0.005	0.005	0.000	0.000	0.000	0.000
63	A	86	ARG	1	0.956	0.980	26.914	0.001	0.001	0.000	0.000	0.000	0.000
64	A	87	ASN	0	-0.055	-0.045	29.966	0.000	0.000	0.000	0.000	0.000	0.000
65	A	88	ILE	0	-0.049	-0.004	23.309	0.005	0.005	0.000	0.000	0.000	0.000
66	A	89	GLY	0	-0.009	0.018	26.141	0.005	0.005	0.000	0.000	0.000	0.000
67	A	90	ALA	0	-0.003	0.005	23.647	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	91	ASP	-1	-1.005	-1.019	24.850	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	92	PRO	0	-0.012	0.035	22.526	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	93	ALA	0	0.059	0.016	22.656	0.001	0.001	0.000	0.000	0.000	0.000
71	A	94	HIS	0	-0.035	-0.015	21.267	0.010	0.010	0.000	0.000	0.000	0.000
72	A	95	ALA	0	-0.009	-0.013	23.487	0.010	0.010	0.000	0.000	0.000	0.000
73	A	96	VAL	0	-0.005	-0.002	22.890	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	97	LEU	0	-0.049	-0.031	25.532	0.010	0.010	0.000	0.000	0.000	0.000
75	A	98	GLU	-1	-0.789	-0.885	24.106	-0.040	-0.040	0.000	0.000	0.000	0.000
76	A	99	VAL	0	-0.100	-0.057	26.833	0.005	0.005	0.000	0.000	0.000	0.000
77	A	100	ILE	0	-0.054	-0.028	28.476	0.004	0.004	0.000	0.000	0.000	0.000
78	A	101	GLY	0	-0.009	-0.006	29.802	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	102	GLY	0	0.050	0.003	28.022	0.000	0.000	0.000	0.000	0.000	0.000
80	A	103	GLN	0	0.031	0.002	24.887	0.010	0.010	0.000	0.000	0.000	0.000
81	A	104	SER	0	-0.051	-0.026	23.210	0.002	0.002	0.000	0.000	0.000	0.000
82	A	105	PRO	0	0.023	0.017	21.836	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	106	GLN	0	0.075	0.037	16.031	0.024	0.024	0.000	0.000	0.000	0.000
84	A	107	HIS	0	-0.010	-0.001	18.273	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	108	LEU	0	-0.006	-0.004	18.969	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	109	ALA	0	0.007	0.008	14.899	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	110	THR	0	0.030	0.000	14.244	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	111	GLU	-1	-0.958	-0.976	14.513	-0.126	-0.126	0.000	0.000	0.000	0.000
89	A	112	PHE	0	-0.004	-0.025	14.922	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	113	GLY	0	0.041	0.022	10.938	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	114	GLY	0	-0.006	-0.012	10.489	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	115	LYS	1	0.851	0.942	12.459	0.090	0.090	0.000	0.000	0.000	0.000
93	A	116	ILE	0	-0.037	-0.005	8.288	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	117	ALA	0	-0.031	-0.006	7.903	-0.090	-0.090	0.000	0.000	0.000	0.000
95	A	118	ALA	0	-0.046	-0.017	8.918	-0.158	-0.158	0.000	0.000	0.000	0.000
96	A	119	GLY	0	-0.047	-0.022	11.672	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	120	GLU	-1	-0.956	-0.982	13.691	-0.173	-0.173	0.000	0.000	0.000	0.000
98	A	121	ASN	0	-0.077	-0.041	13.878	0.023	0.023	0.000	0.000	0.000	0.000
99	A	122	ASP	-1	-0.895	-0.939	12.069	-0.317	-0.317	0.000	0.000	0.000	0.000
100	A	123	VAL	0	-0.037	-0.025	12.248	0.049	0.049	0.000	0.000	0.000	0.000
101	A	124	VAL	0	0.004	-0.003	14.487	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	125	LEU	0	-0.033	-0.012	16.016	0.028	0.028	0.000	0.000	0.000	0.000
103	A	126	ILE	0	0.020	0.005	16.711	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	127	PHE	0	0.033	0.014	20.135	0.014	0.014	0.000	0.000	0.000	0.000
105	A	128	GLY	0	-0.011	-0.010	23.365	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	129	SER	0	-0.057	-0.041	26.565	0.006	0.006	0.000	0.000	0.000	0.000
107	A	130	GLU	-1	-0.867	-0.927	29.838	0.036	0.036	0.000	0.000	0.000	0.000
108	A	131	ASN	0	0.036	0.011	33.326	0.005	0.005	0.000	0.000	0.000	0.000
109	A	132	THR	0	0.054	0.042	36.834	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	133	SER	0	-0.086	-0.036	40.101	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	168	GLU	-1	-0.869	-0.944	42.014	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	169	TYR	0	-0.059	-0.051	46.301	0.002	0.002	0.000	0.000	0.000	0.000
113	A	170	THR	0	0.061	0.025	43.404	0.002	0.002	0.000	0.000	0.000	0.000
114	A	171	ILE	0	0.112	0.059	43.983	0.002	0.002	0.000	0.000	0.000	0.000
115	A	172	ARG	1	0.822	0.935	47.093	0.009	0.009	0.000	0.000	0.000	0.000
116	A	173	HIS	0	-0.009	-0.026	49.364	0.001	0.001	0.000	0.000	0.000	0.000
117	A	174	GLY	0	-0.029	-0.009	49.115	0.001	0.001	0.000	0.000	0.000	0.000
118	A	175	LEU	0	-0.034	-0.006	44.000	0.002	0.002	0.000	0.000	0.000	0.000
119	A	176	ILE	0	0.008	0.006	43.791	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	177	GLY	0	-0.012	-0.005	42.065	0.000	0.000	0.000	0.000	0.000	0.000
121	A	178	ALA	0	0.028	-0.012	37.866	0.000	0.000	0.000	0.000	0.000	0.000
122	A	179	PRO	0	0.039	0.013	39.755	0.000	0.000	0.000	0.000	0.000	0.000
123	A	180	VAL	0	0.021	0.016	41.790	0.000	0.000	0.000	0.000	0.000	0.000
124	A	181	GLN	0	-0.009	-0.019	40.251	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	182	TYR	0	0.039	0.017	33.959	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	183	GLY	0	0.044	0.043	40.084	0.001	0.001	0.000	0.000	0.000	0.000
127	A	184	LEU	0	-0.034	-0.017	43.247	0.000	0.000	0.000	0.000	0.000	0.000
128	A	185	LEU	0	-0.028	0.001	36.766	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	186	GLU	-1	-0.725	-0.820	39.292	0.032	0.032	0.000	0.000	0.000	0.000
130	A	187	ASN	0	-0.015	-0.011	41.355	0.002	0.002	0.000	0.000	0.000	0.000
131	A	188	ALA	0	-0.004	-0.001	42.036	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	189	ARG	1	0.828	0.910	37.160	-0.035	-0.035	0.000	0.000	0.000	0.000
133	A	190	ARG	1	0.758	0.881	41.435	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	191	ALA	0	-0.014	-0.003	44.454	0.000	0.000	0.000	0.000	0.000	0.000
135	A	192	ARG	1	0.879	0.955	37.846	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	193	LEU	0	-0.030	-0.020	39.920	0.000	0.000	0.000	0.000	0.000	0.000
137	A	194	GLY	0	-0.009	0.012	43.850	0.001	0.001	0.000	0.000	0.000	0.000
138	A	195	LEU	0	0.008	0.019	43.307	0.001	0.001	0.000	0.000	0.000	0.000
139	A	196	SER	0	0.050	0.019	47.500	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	197	VAL	0	0.036	0.000	48.682	0.002	0.002	0.000	0.000	0.000	0.000
141	A	198	ALA	0	-0.037	-0.026	48.671	0.001	0.001	0.000	0.000	0.000	0.000
142	A	199	ASP	-1	-0.846	-0.919	47.348	0.032	0.032	0.000	0.000	0.000	0.000
143	A	200	TYR	0	-0.066	-0.078	40.243	0.002	0.002	0.000	0.000	0.000	0.000
144	A	201	ARG	1	0.904	0.947	43.927	-0.027	-0.027	0.000	0.000	0.000	0.000
145	A	202	LEU	0	0.044	0.021	44.790	0.002	0.002	0.000	0.000	0.000	0.000
146	A	203	ALA	0	0.045	0.033	40.888	0.003	0.003	0.000	0.000	0.000	0.000
147	A	204	MET	0	-0.052	-0.021	39.853	0.003	0.003	0.000	0.000	0.000	0.000
148	A	205	ALA	0	-0.030	-0.017	39.809	0.003	0.003	0.000	0.000	0.000	0.000
149	A	206	GLU	-1	-0.945	-0.986	40.211	0.056	0.056	0.000	0.000	0.000	0.000
150	A	207	LEU	0	-0.021	0.014	33.679	0.004	0.004	0.000	0.000	0.000	0.000
151	A	208	PHE	0	0.006	-0.025	34.840	0.005	0.005	0.000	0.000	0.000	0.000
152	A	209	ALA	0	0.012	0.021	36.966	0.003	0.003	0.000	0.000	0.000	0.000
153	A	210	PRO	0	-0.026	-0.026	34.309	0.003	0.003	0.000	0.000	0.000	0.000
154	A	211	PHE	0	0.028	0.011	30.672	0.006	0.006	0.000	0.000	0.000	0.000
155	A	212	SER	0	0.017	0.019	33.676	0.003	0.003	0.000	0.000	0.000	0.000
156	A	213	LYS	1	0.948	0.971	35.231	-0.091	-0.091	0.000	0.000	0.000	0.000
157	A	214	VAL	0	-0.047	-0.024	29.179	0.002	0.002	0.000	0.000	0.000	0.000
158	A	215	ALA	0	0.053	0.029	31.972	0.003	0.003	0.000	0.000	0.000	0.000
159	A	216	ALA	0	-0.032	0.008	33.280	0.000	0.000	0.000	0.000	0.000	0.000
160	A	217	LYS	1	0.888	0.944	32.917	-0.104	-0.104	0.000	0.000	0.000	0.000
161	A	218	ASN	0	0.047	0.032	27.849	0.008	0.008	0.000	0.000	0.000	0.000
162	A	219	PRO	0	-0.006	-0.014	29.569	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	220	TYR	0	-0.024	-0.009	26.195	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	221	SER	0	-0.025	-0.028	30.767	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	222	SER	0	-0.080	-0.028	33.264	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	223	ALA	0	-0.041	-0.027	36.191	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	224	PRO	0	0.040	0.057	36.028	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	225	THR	0	-0.057	-0.058	38.718	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	226	GLU	-1	-0.943	-0.974	38.752	0.075	0.075	0.000	0.000	0.000	0.000
170	A	227	ARG	1	0.861	0.937	40.434	-0.054	-0.054	0.000	0.000	0.000	0.000
171	A	228	SER	0	0.011	0.014	41.335	0.002	0.002	0.000	0.000	0.000	0.000
172	A	229	VAL	0	0.079	0.018	41.937	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	230	GLU	-1	-0.893	-0.949	44.114	0.038	0.038	0.000	0.000	0.000	0.000
174	A	231	GLU	-1	-0.904	-0.951	45.790	0.047	0.047	0.000	0.000	0.000	0.000
175	A	232	LEU	0	-0.018	-0.012	40.636	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	233	LEU	0	0.008	0.019	45.277	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	234	THR	0	-0.041	-0.025	47.492	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	235	VAL	0	-0.004	0.000	50.686	0.000	0.000	0.000	0.000	0.000	0.000
179	A	236	THR	0	0.009	0.004	51.995	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	237	ALA	0	0.013	-0.008	53.768	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	238	SER	0	-0.035	-0.013	50.798	0.000	0.000	0.000	0.000	0.000	0.000
182	A	239	ASN	0	0.005	0.019	47.207	0.000	0.000	0.000	0.000	0.000	0.000
183	A	240	ARG	1	1.005	1.007	49.734	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	241	MET	0	0.038	0.020	49.081	0.002	0.002	0.000	0.000	0.000	0.000
185	A	242	ILE	0	-0.042	-0.005	46.406	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	243	VAL	0	0.023	0.000	45.422	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	244	ASP	-1	-0.873	-0.870	46.626	0.021	0.021	0.000	0.000	0.000	0.000
188	A	245	PRO	0	0.058	0.034	44.062	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	246	TYR	0	-0.020	-0.071	39.972	0.001	0.001	0.000	0.000	0.000	0.000
190	A	247	PRO	0	0.020	0.004	44.800	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	248	ARG	1	0.888	0.919	44.940	-0.033	-0.033	0.000	0.000	0.000	0.000
192	A	249	LEU	0	-0.032	-0.019	43.823	0.001	0.001	0.000	0.000	0.000	0.000
193	A	250	MET	0	-0.018	0.020	40.530	0.002	0.002	0.000	0.000	0.000	0.000
194	A	251	VAL	0	-0.024	-0.018	39.720	0.000	0.000	0.000	0.000	0.000	0.000
195	A	252	ALA	0	-0.036	-0.028	39.736	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	253	ARG	1	0.870	0.932	35.824	-0.034	-0.034	0.000	0.000	0.000	0.000
197	A	254	ASP	-1	-0.795	-0.843	37.251	0.052	0.052	0.000	0.000	0.000	0.000
198	A	255	GLN	0	-0.146	-0.095	38.072	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	256	VAL	0	0.021	0.032	33.849	0.001	0.001	0.000	0.000	0.000	0.000
200	A	257	ASN	0	-0.020	-0.009	35.106	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	258	GLN	0	0.048	0.014	30.061	0.002	0.002	0.000	0.000	0.000	0.000
202	A	259	GLY	0	-0.023	-0.010	28.276	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	260	ALA	0	-0.003	-0.008	23.277	0.008	0.008	0.000	0.000	0.000	0.000
204	A	261	ALA	0	-0.025	-0.027	21.421	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	262	LEU	0	-0.015	-0.005	16.202	0.018	0.018	0.000	0.000	0.000	0.000
206	A	263	LEU	0	0.012	0.010	14.893	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	264	MET	0	-0.013	0.005	10.624	0.040	0.040	0.000	0.000	0.000	0.000
208	A	265	MET	0	0.022	0.015	10.182	-0.060	-0.060	0.000	0.000	0.000	0.000
209	A	266	SER	0	0.071	0.060	7.186	0.115	0.115	0.000	0.000	0.000	0.000
210	A	267	VAL	0	0.035	0.002	2.241	-0.346	-0.619	2.787	-0.540	-1.973	0.003
211	A	268	GLU	-1	-1.003	-0.997	5.507	-0.379	-0.379	0.000	0.000	0.000	0.000
212	A	269	SER	0	-0.011	-0.020	7.340	0.044	0.044	0.000	0.000	0.000	0.000
213	A	270	ALA	0	0.003	-0.001	7.462	0.007	0.007	0.000	0.000	0.000	0.000
214	A	271	ARG	1	0.965	0.983	2.789	-2.745	-1.974	0.183	-0.273	-0.680	0.003
215	A	272	LYS	1	0.866	0.936	9.539	0.063	0.063	0.000	0.000	0.000	0.000
216	A	273	LEU	0	-0.002	-0.011	12.530	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	274	GLY	0	-0.044	0.002	12.792	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	275	VAL	0	-0.013	-0.003	10.935	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	276	PRO	0	0.002	0.004	10.694	0.091	0.091	0.000	0.000	0.000	0.000
220	A	277	GLU	-1	-0.893	-0.955	6.100	2.085	2.085	0.000	0.000	0.000	0.000
221	A	278	GLU	-1	-0.956	-0.974	9.452	0.630	0.630	0.000	0.000	0.000	0.000
222	A	279	LYS	1	0.852	0.923	11.706	-0.391	-0.391	0.000	0.000	0.000	0.000
223	A	280	TRP	0	-0.034	-0.015	3.584	-0.236	-0.016	0.003	-0.037	-0.186	0.000
224	A	281	VAL	0	-0.001	0.012	9.139	0.094	0.094	0.000	0.000	0.000	0.000
225	A	282	TYR	0	0.027	0.010	2.182	-0.630	-0.135	1.273	-0.383	-1.385	0.000
226	A	283	LEU	0	-0.014	-0.001	7.519	-0.037	-0.037	0.000	0.000	0.000	0.000
227	A	284	ARG	1	0.823	0.919	7.118	-0.759	-0.759	0.000	0.000	0.000	0.000
228	A	285	GLY	0	0.045	0.028	9.751	-0.077	-0.077	0.000	0.000	0.000	0.000
229	A	286	HIS	1	0.809	0.875	10.714	0.154	0.154	0.000	0.000	0.000	0.000
230	A	287	ALA	0	0.014	0.016	15.412	-0.019	-0.019	0.000	0.000	0.000	0.000
231	A	288	ASP	-1	-0.807	-0.883	18.747	-0.028	-0.028	0.000	0.000	0.000	0.000
232	A	289	MET	0	-0.042	-0.001	21.708	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	290	LYS	1	0.883	0.927	25.225	0.055	0.055	0.000	0.000	0.000	0.000
234	A	291	GLU	-1	-0.770	-0.869	28.753	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	292	PRO	0	0.002	0.018	32.306	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	293	LYS	1	0.976	0.970	35.535	0.026	0.026	0.000	0.000	0.000	0.000
237	A	294	LEU	0	0.040	0.016	38.331	0.000	0.000	0.000	0.000	0.000	0.000
238	A	295	LEU	0	-0.008	-0.025	39.812	0.001	0.001	0.000	0.000	0.000	0.000
239	A	296	GLU	-1	-0.917	-0.953	39.377	-0.024	-0.024	0.000	0.000	0.000	0.000
240	A	297	ARG	1	0.871	0.950	35.203	0.003	0.003	0.000	0.000	0.000	0.000
241	A	298	ALA	0	0.068	0.036	38.367	0.002	0.002	0.000	0.000	0.000	0.000
242	A	299	ASP	-1	-0.838	-0.929	38.486	0.008	0.008	0.000	0.000	0.000	0.000
243	A	300	ILE	0	-0.053	-0.023	38.577	0.000	0.000	0.000	0.000	0.000	0.000
244	A	301	GLY	0	0.025	0.013	39.120	0.001	0.001	0.000	0.000	0.000	0.000
245	A	302	ALA	0	-0.015	-0.016	35.206	0.004	0.004	0.000	0.000	0.000	0.000
246	A	303	SER	0	-0.089	-0.059	31.677	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	304	PRO	0	0.060	0.010	31.035	0.004	0.004	0.000	0.000	0.000	0.000
248	A	305	ALA	0	0.047	0.039	28.253	0.000	0.000	0.000	0.000	0.000	0.000
249	A	306	SER	0	-0.004	-0.016	26.511	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	307	VAL	0	0.005	0.015	25.574	0.005	0.005	0.000	0.000	0.000	0.000
251	A	308	THR	0	-0.018	-0.020	24.520	0.003	0.003	0.000	0.000	0.000	0.000
252	A	309	ALA	0	-0.009	0.003	22.184	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	310	VAL	0	0.033	0.006	20.774	0.002	0.002	0.000	0.000	0.000	0.000
254	A	311	ASN	0	0.022	-0.002	20.592	0.017	0.017	0.000	0.000	0.000	0.000
255	A	312	GLU	-1	-0.782	-0.892	18.126	-0.094	-0.094	0.000	0.000	0.000	0.000
256	A	313	ALA	0	-0.038	-0.024	16.484	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	314	LEU	0	0.024	0.003	15.692	0.017	0.017	0.000	0.000	0.000	0.000
258	A	315	ARG	1	0.847	0.932	16.362	0.128	0.128	0.000	0.000	0.000	0.000
259	A	316	VAL	0	-0.081	-0.041	11.821	0.003	0.003	0.000	0.000	0.000	0.000
260	A	317	ALA	0	0.032	0.022	11.498	-0.016	-0.016	0.000	0.000	0.000	0.000
261	A	318	GLY	0	-0.083	-0.020	12.082	0.066	0.066	0.000	0.000	0.000	0.000
262	A	319	ILE	0	-0.032	-0.013	14.231	0.029	0.029	0.000	0.000	0.000	0.000
263	A	320	GLY	0	0.019	0.008	16.823	-0.037	-0.037	0.000	0.000	0.000	0.000
264	A	321	LEU	0	-0.009	-0.019	20.355	0.020	0.020	0.000	0.000	0.000	0.000
265	A	322	ASP	-1	-0.929	-0.964	22.584	0.125	0.125	0.000	0.000	0.000	0.000
266	A	323	ASP	-1	-0.881	-0.931	18.220	0.215	0.215	0.000	0.000	0.000	0.000
267	A	324	VAL	0	-0.101	-0.030	18.681	0.037	0.037	0.000	0.000	0.000	0.000
268	A	325	ALA	0	0.010	0.004	19.454	-0.016	-0.016	0.000	0.000	0.000	0.000
269	A	326	ALA	0	-0.014	-0.009	20.614	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	327	PHE	0	0.023	0.005	20.944	0.004	0.004	0.000	0.000	0.000	0.000
271	A	328	ASP	-1	-0.795	-0.898	22.511	0.106	0.106	0.000	0.000	0.000	0.000
272	A	329	LEU	0	0.028	0.016	23.632	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	330	TYR	0	-0.053	-0.064	26.294	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	331	SER	0	0.036	0.009	28.064	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	332	CYS	0	-0.056	-0.021	31.721	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	333	PHE	0	-0.021	-0.019	34.240	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	334	PRO	0	0.065	0.028	34.829	0.001	0.001	0.000	0.000	0.000	0.000
278	A	335	PHE	0	0.007	0.020	34.499	0.002	0.002	0.000	0.000	0.000	0.000
279	A	336	PRO	0	-0.049	-0.030	30.790	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	337	VAL	0	0.015	0.022	30.435	0.002	0.002	0.000	0.000	0.000	0.000
281	A	338	PHE	0	0.026	-0.009	31.370	0.002	0.002	0.000	0.000	0.000	0.000
282	A	339	ASN	0	-0.008	0.001	30.689	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	340	ILE	0	-0.016	0.002	26.281	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	341	CYS	0	-0.016	-0.025	29.309	0.002	0.002	0.000	0.000	0.000	0.000
285	A	342	ASP	-1	-0.820	-0.892	31.129	0.034	0.034	0.000	0.000	0.000	0.000
286	A	343	GLY	0	-0.063	-0.027	30.920	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	344	THR	0	-0.066	-0.022	26.262	0.001	0.001	0.000	0.000	0.000	0.000
288	A	345	GLY	0	0.008	0.007	28.497	0.003	0.003	0.000	0.000	0.000	0.000
289	A	346	LEU	0	-0.018	-0.011	26.393	0.002	0.002	0.000	0.000	0.000	0.000
290	A	347	ALA	0	0.034	0.030	29.702	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	348	THR	0	0.009	-0.025	31.708	0.004	0.004	0.000	0.000	0.000	0.000
292	A	349	ASP	-1	-0.967	-0.979	33.794	0.074	0.074	0.000	0.000	0.000	0.000
293	A	350	ASP	-1	-0.833	-0.910	28.585	0.124	0.124	0.000	0.000	0.000	0.000
294	A	351	PRO	0	-0.016	-0.019	30.279	0.002	0.002	0.000	0.000	0.000	0.000
295	A	352	ARG	1	0.744	0.861	23.406	-0.145	-0.145	0.000	0.000	0.000	0.000
296	A	353	GLY	0	-0.012	0.023	26.828	0.006	0.006	0.000	0.000	0.000	0.000
297	A	354	LEU	0	-0.009	-0.029	27.039	0.003	0.003	0.000	0.000	0.000	0.000
298	A	355	THR	0	-0.063	-0.032	26.712	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	356	LEU	0	0.066	0.032	21.105	0.004	0.004	0.000	0.000	0.000	0.000
300	A	357	THR	0	-0.032	0.021	25.178	0.002	0.002	0.000	0.000	0.000	0.000
301	A	358	GLY	0	0.024	-0.009	27.429	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	359	GLY	0	0.006	0.008	29.659	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	360	LEU	0	0.013	0.003	31.024	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	361	PRO	0	-0.072	-0.018	33.017	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	362	PHE	0	-0.056	-0.062	34.806	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	363	PHE	0	0.026	0.039	28.499	0.000	0.000	0.000	0.000	0.000	0.000
307	A	364	GLY	0	0.049	0.023	33.141	0.001	0.001	0.000	0.000	0.000	0.000
308	A	365	GLY	0	0.029	0.004	32.770	0.003	0.003	0.000	0.000	0.000	0.000
309	A	366	LEU	0	-0.083	-0.070	34.150	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	367	GLY	0	0.067	0.021	31.760	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	368	ASN	0	0.030	0.031	29.464	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	369	ASN	0	0.105	0.049	25.681	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	370	TYR	0	0.020	0.019	26.281	0.003	0.003	0.000	0.000	0.000	0.000
314	A	371	SER	0	0.070	0.003	22.630	0.004	0.004	0.000	0.000	0.000	0.000
315	A	372	MET	0	-0.046	0.009	21.369	0.009	0.009	0.000	0.000	0.000	0.000
316	A	373	HIS	0	-0.012	-0.028	21.461	0.006	0.006	0.000	0.000	0.000	0.000
317	A	374	GLY	0	0.018	0.034	22.575	0.012	0.012	0.000	0.000	0.000	0.000
318	A	375	ILE	0	-0.006	-0.008	16.414	0.015	0.015	0.000	0.000	0.000	0.000
319	A	376	ALA	0	-0.014	-0.006	17.794	0.028	0.028	0.000	0.000	0.000	0.000
320	A	377	GLU	-1	-0.829	-0.924	19.215	0.191	0.191	0.000	0.000	0.000	0.000
321	A	378	ALA	0	-0.034	-0.018	17.348	0.020	0.020	0.000	0.000	0.000	0.000
322	A	379	VAL	0	-0.032	-0.024	13.544	0.035	0.035	0.000	0.000	0.000	0.000
323	A	380	ASN	0	-0.002	-0.008	15.679	0.059	0.059	0.000	0.000	0.000	0.000
324	A	381	GLU	-1	-0.910	-0.947	18.393	0.244	0.244	0.000	0.000	0.000	0.000
325	A	382	MET	0	-0.093	-0.051	14.144	0.023	0.023	0.000	0.000	0.000	0.000
326	A	383	ARG	1	0.775	0.888	13.650	-0.312	-0.312	0.000	0.000	0.000	0.000
327	A	384	ASP	-1	-0.907	-0.939	15.511	0.332	0.332	0.000	0.000	0.000	0.000
328	A	385	LYS	1	0.842	0.932	17.674	-0.276	-0.276	0.000	0.000	0.000	0.000
329	A	386	PRO	0	0.000	-0.006	13.508	0.025	0.025	0.000	0.000	0.000	0.000
330	A	387	GLY	0	0.000	-0.012	12.401	-0.018	-0.018	0.000	0.000	0.000	0.000
331	A	388	GLN	0	-0.030	-0.007	13.415	-0.071	-0.071	0.000	0.000	0.000	0.000
332	A	389	PHE	0	0.047	0.018	11.452	0.031	0.031	0.000	0.000	0.000	0.000
333	A	390	ALA	0	0.040	0.016	15.534	-0.035	-0.035	0.000	0.000	0.000	0.000
334	A	391	LEU	0	-0.009	0.008	16.632	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	392	VAL	0	0.006	0.001	18.492	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	393	GLY	0	0.018	0.002	20.330	-0.014	-0.014	0.000	0.000	0.000	0.000
337	A	394	ALA	0	-0.037	-0.007	22.865	0.002	0.002	0.000	0.000	0.000	0.000
338	A	395	ASN	0	0.033	0.002	24.609	-0.013	-0.013	0.000	0.000	0.000	0.000
339	A	396	GLY	0	0.047	0.009	28.123	0.002	0.002	0.000	0.000	0.000	0.000
340	A	397	GLY	0	-0.080	-0.033	29.632	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	398	ILE	0	-0.046	-0.020	33.203	0.004	0.004	0.000	0.000	0.000	0.000
342	A	399	ALA	0	0.062	0.027	32.092	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	400	SER	0	-0.053	-0.029	32.215	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	401	LYS	1	0.896	0.955	27.347	0.018	0.018	0.000	0.000	0.000	0.000
345	A	402	TYR	0	0.061	0.047	24.134	0.011	0.011	0.000	0.000	0.000	0.000
346	A	403	SER	0	-0.028	-0.016	20.741	-0.010	-0.010	0.000	0.000	0.000	0.000
347	A	404	VAL	0	-0.039	-0.017	18.469	0.013	0.013	0.000	0.000	0.000	0.000
348	A	405	GLY	0	0.014	0.012	15.709	-0.023	-0.023	0.000	0.000	0.000	0.000
349	A	406	ILE	0	-0.028	-0.002	13.867	0.015	0.015	0.000	0.000	0.000	0.000
350	A	407	TYR	0	-0.001	-0.018	11.904	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	408	SER	0	0.071	0.026	10.522	0.035	0.035	0.000	0.000	0.000	0.000
352	A	409	THR	0	0.045	0.039	9.272	0.039	0.039	0.000	0.000	0.000	0.000
353	A	410	GLU	-1	-0.926	-0.955	7.932	1.223	1.223	0.000	0.000	0.000	0.000
354	A	411	PRO	0	-0.008	-0.013	3.050	-0.740	-0.230	0.056	-0.118	-0.449	-0.001
355	A	412	ALA	0	-0.046	-0.024	3.553	-0.133	0.273	0.008	-0.099	-0.314	0.000
356	A	413	ASP	-1	-0.871	-0.927	2.819	-8.912	-6.023	0.761	-1.700	-1.950	-0.018
357	A	414	TRP	0	-0.011	-0.014	4.001	0.546	0.629	0.000	-0.006	-0.077	0.000
358	A	415	VAL	0	0.028	0.022	6.776	-0.132	-0.132	0.000	0.000	0.000	0.000
359	A	416	ALA	0	-0.046	-0.033	9.922	0.087	0.087	0.000	0.000	0.000	0.000
360	A	417	ASP	-1	-0.783	-0.868	13.131	-0.107	-0.107	0.000	0.000	0.000	0.000
361	A	418	ASN	0	-0.016	-0.020	15.905	-0.031	-0.031	0.000	0.000	0.000	0.000
362	A	419	SER	0	0.023	0.002	19.303	0.023	0.023	0.000	0.000	0.000	0.000
363	A	420	ALA	0	-0.028	-0.011	21.423	0.011	0.011	0.000	0.000	0.000	0.000
364	A	421	GLN	0	-0.037	-0.022	23.117	0.002	0.002	0.000	0.000	0.000	0.000
365	A	422	LEU	0	0.034	0.014	21.905	0.010	0.010	0.000	0.000	0.000	0.000
366	A	423	GLN	0	-0.019	-0.008	25.339	0.012	0.012	0.000	0.000	0.000	0.000
367	A	424	ALA	0	0.005	-0.004	27.219	0.006	0.006	0.000	0.000	0.000	0.000
368	A	425	GLU	-1	-0.907	-0.957	28.309	-0.067	-0.067	0.000	0.000	0.000	0.000
369	A	426	HIS	0	-0.048	-0.020	29.698	0.005	0.005	0.000	0.000	0.000	0.000
370	A	427	ASP	-1	-0.955	-0.986	31.284	-0.047	-0.047	0.000	0.000	0.000	0.000
371	A	428	ALA	0	-0.078	-0.031	33.241	0.002	0.002	0.000	0.000	0.000	0.000
372	A	429	GLN	0	-0.043	-0.005	34.121	0.000	0.000	0.000	0.000	0.000	0.000
373	A	430	PRO	0	-0.032	-0.018	36.681	0.000	0.000	0.000	0.000	0.000	0.000
374	A	431	LYS	1	0.947	0.985	38.556	0.036	0.036	0.000	0.000	0.000	0.000
375	A	432	VAL	0	-0.018	-0.005	41.295	0.000	0.000	0.000	0.000	0.000	0.000
376	A	433	ALA	0	0.019	0.016	44.223	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	434	ILE	0	-0.006	-0.007	44.227	0.002	0.002	0.000	0.000	0.000	0.000
378	A	435	THR	0	0.019	0.012	48.620	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	436	GLU	-1	-0.958	-0.990	49.216	-0.013	-0.013	0.000	0.000	0.000	0.000
380	A	437	LYS	1	0.916	0.947	52.318	0.013	0.013	0.000	0.000	0.000	0.000
381	A	438	ALA	0	0.033	0.021	54.881	0.000	0.000	0.000	0.000	0.000	0.000
382	A	439	ASP	-1	-0.918	-0.964	56.824	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	440	GLY	0	0.023	0.025	60.501	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	441	THR	0	-0.034	-0.016	60.709	0.001	0.001	0.000	0.000	0.000	0.000
385	A	442	GLY	0	0.048	0.019	56.581	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	443	THR	0	-0.081	-0.010	53.340	0.001	0.001	0.000	0.000	0.000	0.000
387	A	444	ILE	0	-0.009	0.003	51.574	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	445	GLU	-1	-0.762	-0.864	45.604	0.000	0.000	0.000	0.000	0.000	0.000
389	A	446	THR	0	-0.019	-0.038	44.941	0.002	0.002	0.000	0.000	0.000	0.000
390	A	447	TYR	0	0.068	0.031	47.760	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	448	THR	0	-0.030	-0.019	46.815	0.001	0.001	0.000	0.000	0.000	0.000
392	A	449	VAL	0	0.036	0.015	48.963	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	450	ARG	1	0.812	0.895	47.817	-0.011	-0.011	0.000	0.000	0.000	0.000
394	A	451	TYR	0	0.005	-0.043	50.664	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	452	ASP	-1	-0.839	-0.906	49.552	0.016	0.016	0.000	0.000	0.000	0.000
396	A	453	TRP	0	-0.106	-0.046	51.127	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	454	THR	0	0.021	0.032	55.263	0.001	0.001	0.000	0.000	0.000	0.000
398	A	455	PRO	0	0.001	-0.028	58.991	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	456	HIS	0	0.034	0.021	56.153	0.000	0.000	0.000	0.000	0.000	0.000
400	A	457	THR	0	-0.065	-0.036	54.069	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	458	GLY	0	0.045	0.045	53.180	0.001	0.001	0.000	0.000	0.000	0.000
402	A	459	ILE	0	-0.070	-0.044	48.545	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	460	ILE	0	0.037	0.010	50.500	0.001	0.001	0.000	0.000	0.000	0.000
404	A	461	ILE	0	-0.001	0.002	44.949	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	462	GLY	0	0.020	0.010	49.226	0.001	0.001	0.000	0.000	0.000	0.000
406	A	463	ARG	1	0.835	0.912	46.073	0.003	0.003	0.000	0.000	0.000	0.000
407	A	464	LEU	0	-0.010	-0.014	52.076	0.001	0.001	0.000	0.000	0.000	0.000
408	A	465	ASP	-1	-0.898	-0.951	54.664	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	466	ASP	-1	-0.969	-0.994	54.737	-0.012	-0.012	0.000	0.000	0.000	0.000
410	A	467	GLY	0	0.024	0.030	51.602	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	468	SER	0	-0.006	0.022	49.573	0.000	0.000	0.000	0.000	0.000	0.000
412	A	469	ARG	1	0.753	0.825	42.239	0.006	0.006	0.000	0.000	0.000	0.000
413	A	470	PHE	0	-0.025	-0.007	49.393	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	471	LEU	0	0.007	0.003	46.833	0.001	0.001	0.000	0.000	0.000	0.000
415	A	472	ALA	0	0.008	0.004	50.841	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	473	LYS	1	0.944	0.984	52.984	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	474	THR	0	-0.024	-0.025	54.904	0.000	0.000	0.000	0.000	0.000	0.000
418	A	475	LYS	1	0.931	0.942	57.383	-0.006	-0.006	0.000	0.000	0.000	0.000
419	A	476	ASP	-1	-0.816	-0.889	60.048	0.006	0.006	0.000	0.000	0.000	0.000
420	A	477	GLU	-1	-0.935	-0.972	61.449	0.009	0.009	0.000	0.000	0.000	0.000
421	A	478	ASP	-1	-0.900	-0.945	62.706	0.008	0.008	0.000	0.000	0.000	0.000
422	A	479	LEU	0	-0.082	-0.042	57.612	0.001	0.001	0.000	0.000	0.000	0.000
423	A	480	VAL	0	-0.012	-0.023	56.971	0.001	0.001	0.000	0.000	0.000	0.000
424	A	481	LYS	1	0.997	1.024	57.758	-0.011	-0.011	0.000	0.000	0.000	0.000
425	A	482	LEU	0	0.002	0.004	57.407	0.001	0.001	0.000	0.000	0.000	0.000
426	A	483	LEU	0	-0.079	-0.054	53.293	0.001	0.001	0.000	0.000	0.000	0.000
427	A	484	SER	0	-0.037	-0.029	53.549	0.001	0.001	0.000	0.000	0.000	0.000
428	A	485	GLU	-1	-0.992	-0.991	54.940	0.017	0.017	0.000	0.000	0.000	0.000
429	A	486	GLY	0	-0.045	-0.008	56.597	0.001	0.001	0.000	0.000	0.000	0.000
430	A	487	ASP	-1	-0.823	-0.938	52.506	0.017	0.017	0.000	0.000	0.000	0.000
431	A	488	PRO	0	-0.026	0.003	52.308	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	489	ILE	0	-0.010	0.006	49.726	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	490	GLY	0	0.031	-0.005	52.215	0.000	0.000	0.000	0.000	0.000	0.000
434	A	491	ALA	0	-0.036	-0.014	54.230	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	492	LYS	1	0.935	0.966	56.941	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	493	ILE	0	0.002	-0.001	55.739	0.001	0.001	0.000	0.000	0.000	0.000
437	A	494	VAL	0	0.005	0.001	59.907	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	495	VAL	0	-0.043	-0.014	56.504	0.001	0.001	0.000	0.000	0.000	0.000
439	A	496	THR	0	0.034	0.008	59.694	0.000	0.000	0.000	0.000	0.000	0.000
440	A	497	PRO	0	0.019	0.017	58.740	0.000	0.000	0.000	0.000	0.000	0.000
441	A	498	GLY	0	0.033	-0.006	58.396	0.001	0.001	0.000	0.000	0.000	0.000
442	A	499	GLU	-1	-0.974	-0.991	57.051	-0.008	-0.008	0.000	0.000	0.000	0.000
443	A	500	LYS	1	0.866	0.946	56.008	0.006	0.006	0.000	0.000	0.000	0.000
444	A	501	SER	0	-0.050	-0.049	54.713	0.001	0.001	0.000	0.000	0.000	0.000
445	A	502	ASN	0	0.016	0.043	54.142	0.000	0.000	0.000	0.000	0.000	0.000
446	A	503	ARG	1	0.928	0.957	56.523	0.000	0.000	0.000	0.000	0.000	0.000
447	A	504	ALA	0	0.026	0.001	57.601	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	505	VAL	0	0.025	0.022	59.494	0.001	0.001	0.000	0.000	0.000	0.000
449	A	506	LEU	0	0.076	0.039	60.314	0.000	0.000	0.000	0.000	0.000	0.000
450	A	507	ALA	0	-0.034	0.003	62.656	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:VAL)