FMO DATABASE

FMODB ID: 6NNNZ

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	OptHSide
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	-7772305.783597
FMO2-HF: Nuclear repulsion	7604655.382292
FMO2-HF: Total energy	-167650.401305
FMO2-MP2: Total energy	-168140.047946

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.
-12.992	-3.754	12.187	-8.001	-13.424	-0.043

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	-0.026	-0.041	2.454	-2.745	0.491	1.811	-2.337	-2.711	-0.017
4	A	5	ARG	1	0.928	0.948	4.551	1.606	1.787	-0.001	-0.010	-0.170	0.000
5	A	6	THR	0	-0.004	0.014	2.092	-0.009	-0.725	5.259	-1.702	-2.841	-0.001
6	A	7	PRO	0	-0.055	-0.008	4.115	0.080	0.206	-0.001	-0.035	-0.090	0.000
7	A	8	VAL	0	-0.002	-0.010	4.696	-0.005	0.102	-0.001	-0.003	-0.102	0.000
8	A	9	ILE	0	-0.019	-0.023	7.411	-0.070	-0.070	0.000	0.000	0.000	0.000
9	A	10	VAL	0	-0.014	-0.019	10.014	0.060	0.060	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.004	0.012	12.277	0.016	0.016	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.038	-0.018	16.010	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.009	-0.002	18.452	0.003	0.003	0.000	0.000	0.000	0.000
13	A	14	GLN	0	-0.024	-0.007	22.182	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	15	PHE	0	0.009	-0.006	25.334	0.001	0.001	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.041	0.010	28.956	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.843	-0.899	32.373	0.029	0.029	0.000	0.000	0.000	0.000
17	A	26	GLY	0	-0.001	0.001	40.596	0.000	0.000	0.000	0.000	0.000	0.000
18	A	27	MET	0	-0.052	-0.022	34.683	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	28	SER	0	-0.047	-0.054	36.449	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	29	SER	0	0.039	-0.002	33.204	0.002	0.002	0.000	0.000	0.000	0.000
21	A	30	VAL	0	-0.003	0.002	31.720	0.001	0.001	0.000	0.000	0.000	0.000
22	A	31	GLU	-1	-0.800	-0.857	31.202	0.018	0.018	0.000	0.000	0.000	0.000
23	A	32	LEU	0	0.023	0.014	31.425	0.003	0.003	0.000	0.000	0.000	0.000
24	A	33	ALA	0	-0.012	0.000	27.424	0.005	0.005	0.000	0.000	0.000	0.000
25	A	34	THR	0	-0.033	-0.033	26.688	0.000	0.000	0.000	0.000	0.000	0.000
26	A	35	GLU	-1	-0.860	-0.911	27.317	0.043	0.043	0.000	0.000	0.000	0.000
27	A	36	ALA	0	0.000	0.015	24.862	0.007	0.007	0.000	0.000	0.000	0.000
28	A	37	ALA	0	0.026	0.002	22.809	0.008	0.008	0.000	0.000	0.000	0.000
29	A	38	LYS	1	0.839	0.899	22.544	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	39	ALA	0	0.011	0.017	23.687	0.006	0.006	0.000	0.000	0.000	0.000
31	A	40	ALA	0	0.015	0.016	18.917	0.014	0.014	0.000	0.000	0.000	0.000
32	A	41	LEU	0	-0.011	-0.024	18.550	0.013	0.013	0.000	0.000	0.000	0.000
33	A	42	HIS	0	-0.006	0.006	19.916	0.001	0.001	0.000	0.000	0.000	0.000
34	A	43	ASP	-1	-0.781	-0.857	17.401	0.211	0.211	0.000	0.000	0.000	0.000
35	A	44	CYS	0	-0.084	-0.044	14.776	0.020	0.020	0.000	0.000	0.000	0.000
36	A	45	GLY	0	0.012	0.015	15.202	0.024	0.024	0.000	0.000	0.000	0.000
37	A	46	ALA	0	0.019	0.022	15.700	0.004	0.004	0.000	0.000	0.000	0.000
38	A	47	ASP	-1	-0.840	-0.915	17.794	0.037	0.037	0.000	0.000	0.000	0.000
39	A	48	ALA	0	0.053	0.020	20.327	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	49	ASP	-1	-0.830	-0.890	21.963	0.003	0.003	0.000	0.000	0.000	0.000
41	A	50	THR	0	-0.055	-0.069	19.066	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	51	VAL	0	0.002	0.008	16.586	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	52	ALA	0	0.020	0.000	18.973	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	53	ARG	1	0.749	0.848	21.929	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	54	ALA	0	-0.023	0.001	17.244	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	55	ILE	0	-0.038	-0.006	18.183	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	56	ASP	-1	-0.760	-0.846	16.524	-0.151	-0.151	0.000	0.000	0.000	0.000
48	A	57	THR	0	-0.054	-0.053	18.639	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	58	VAL	0	-0.022	0.004	19.763	0.011	0.011	0.000	0.000	0.000	0.000
50	A	59	ALA	0	0.033	0.016	21.110	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	60	GLY	0	0.017	0.019	22.961	0.010	0.010	0.000	0.000	0.000	0.000
52	A	61	THR	0	0.009	-0.014	24.480	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	62	ARG	1	0.820	0.902	26.944	0.028	0.028	0.000	0.000	0.000	0.000
54	A	63	GLN	0	0.038	0.026	30.609	0.001	0.001	0.000	0.000	0.000	0.000
55	A	78	SER	0	-0.021	-0.022	36.476	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	79	ASN	0	0.029	0.010	30.869	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	80	TYR	0	0.017	-0.005	28.211	0.001	0.001	0.000	0.000	0.000	0.000
58	A	81	PRO	0	0.068	0.032	26.381	0.004	0.004	0.000	0.000	0.000	0.000
59	A	82	ARG	1	0.931	0.941	26.847	0.057	0.057	0.000	0.000	0.000	0.000
60	A	83	SER	0	-0.085	-0.051	29.450	0.001	0.001	0.000	0.000	0.000	0.000
61	A	84	VAL	0	0.002	0.024	26.088	0.002	0.002	0.000	0.000	0.000	0.000
62	A	85	ALA	0	0.026	0.008	26.064	0.004	0.004	0.000	0.000	0.000	0.000
63	A	86	ARG	1	0.926	0.972	27.007	0.017	0.017	0.000	0.000	0.000	0.000
64	A	87	ASN	0	-0.071	-0.058	29.965	0.000	0.000	0.000	0.000	0.000	0.000
65	A	88	ILE	0	-0.030	0.003	23.284	0.005	0.005	0.000	0.000	0.000	0.000
66	A	89	GLY	0	-0.014	0.015	26.184	0.003	0.003	0.000	0.000	0.000	0.000
67	A	90	ALA	0	-0.003	0.004	23.706	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	91	ASP	-1	-0.979	-1.006	24.955	-0.045	-0.045	0.000	0.000	0.000	0.000
69	A	92	PRO	0	-0.022	0.033	22.593	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	93	ALA	0	0.054	0.021	22.629	0.004	0.004	0.000	0.000	0.000	0.000
71	A	94	HIS	0	-0.034	-0.014	20.991	0.014	0.014	0.000	0.000	0.000	0.000
72	A	95	ALA	0	-0.007	-0.011	23.532	0.007	0.007	0.000	0.000	0.000	0.000
73	A	96	VAL	0	-0.006	-0.006	22.815	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	97	LEU	0	-0.047	-0.028	25.625	0.009	0.009	0.000	0.000	0.000	0.000
75	A	98	GLU	-1	-0.732	-0.840	24.556	-0.048	-0.048	0.000	0.000	0.000	0.000
76	A	99	VAL	0	-0.095	-0.058	26.991	0.006	0.006	0.000	0.000	0.000	0.000
77	A	100	ILE	0	-0.040	-0.023	28.623	0.003	0.003	0.000	0.000	0.000	0.000
78	A	101	GLY	0	0.001	0.006	29.948	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	102	GLY	0	0.053	0.006	28.145	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	103	GLN	0	0.010	-0.008	24.930	0.009	0.009	0.000	0.000	0.000	0.000
81	A	104	SER	0	-0.038	-0.026	23.335	0.000	0.000	0.000	0.000	0.000	0.000
82	A	105	PRO	0	0.005	0.005	21.941	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	106	GLN	0	0.064	0.051	16.050	0.018	0.018	0.000	0.000	0.000	0.000
84	A	107	HIS	0	-0.064	-0.027	18.406	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	108	LEU	0	-0.007	-0.001	19.082	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	109	ALA	0	0.012	0.009	15.091	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	110	THR	0	0.017	-0.003	14.396	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	111	GLU	-1	-0.907	-0.951	14.617	-0.142	-0.142	0.000	0.000	0.000	0.000
89	A	112	PHE	0	-0.007	-0.027	15.080	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	113	GLY	0	0.041	0.023	11.110	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	114	GLY	0	-0.004	-0.012	10.581	-0.070	-0.070	0.000	0.000	0.000	0.000
92	A	115	LYS	1	0.807	0.918	12.583	0.102	0.102	0.000	0.000	0.000	0.000
93	A	116	ILE	0	-0.049	-0.016	8.465	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	117	ALA	0	-0.023	0.005	8.032	-0.088	-0.088	0.000	0.000	0.000	0.000
95	A	118	ALA	0	-0.052	-0.022	9.046	-0.140	-0.140	0.000	0.000	0.000	0.000
96	A	119	GLY	0	-0.032	-0.014	11.796	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	120	GLU	-1	-0.950	-0.986	13.803	-0.167	-0.167	0.000	0.000	0.000	0.000
98	A	121	ASN	0	-0.064	-0.040	13.981	0.031	0.031	0.000	0.000	0.000	0.000
99	A	122	ASP	-1	-0.852	-0.900	11.669	-0.323	-0.323	0.000	0.000	0.000	0.000
100	A	123	VAL	0	0.010	0.008	12.267	0.026	0.026	0.000	0.000	0.000	0.000
101	A	124	VAL	0	0.001	-0.004	14.608	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	125	LEU	0	-0.025	-0.010	16.119	0.022	0.022	0.000	0.000	0.000	0.000
103	A	126	ILE	0	0.025	0.012	16.831	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	127	PHE	0	0.037	0.015	20.241	0.013	0.013	0.000	0.000	0.000	0.000
105	A	128	GLY	0	0.001	-0.001	23.454	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	129	SER	0	-0.077	-0.056	26.654	0.005	0.005	0.000	0.000	0.000	0.000
107	A	130	GLU	-1	-0.857	-0.923	29.913	0.020	0.020	0.000	0.000	0.000	0.000
108	A	131	ASN	0	-0.018	-0.023	33.400	0.002	0.002	0.000	0.000	0.000	0.000
109	A	132	THR	0	0.064	0.047	36.901	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	133	SER	0	-0.100	-0.041	40.161	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	168	GLU	-1	-0.848	-0.918	42.365	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	169	TYR	0	-0.008	-0.007	46.399	0.001	0.001	0.000	0.000	0.000	0.000
113	A	170	THR	0	0.067	0.030	43.504	0.001	0.001	0.000	0.000	0.000	0.000
114	A	171	ILE	0	0.097	0.051	43.628	0.002	0.002	0.000	0.000	0.000	0.000
115	A	172	ARG	1	0.760	0.886	47.177	0.010	0.010	0.000	0.000	0.000	0.000
116	A	173	HIS	0	-0.008	-0.035	49.402	0.001	0.001	0.000	0.000	0.000	0.000
117	A	174	GLY	0	-0.012	-0.004	49.168	0.001	0.001	0.000	0.000	0.000	0.000
118	A	175	LEU	0	-0.036	-0.002	44.069	0.001	0.001	0.000	0.000	0.000	0.000
119	A	176	ILE	0	0.001	0.001	43.631	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	177	GLY	0	0.008	0.002	42.179	0.000	0.000	0.000	0.000	0.000	0.000
121	A	178	ALA	0	0.031	-0.004	37.871	0.000	0.000	0.000	0.000	0.000	0.000
122	A	179	PRO	0	0.052	0.016	39.860	0.000	0.000	0.000	0.000	0.000	0.000
123	A	180	VAL	0	0.015	0.012	41.881	0.001	0.001	0.000	0.000	0.000	0.000
124	A	181	GLN	0	-0.028	-0.027	40.663	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	182	TYR	0	0.041	0.007	34.068	0.000	0.000	0.000	0.000	0.000	0.000
126	A	183	GLY	0	0.041	0.042	40.135	0.002	0.002	0.000	0.000	0.000	0.000
127	A	184	LEU	0	-0.033	-0.016	43.299	0.000	0.000	0.000	0.000	0.000	0.000
128	A	185	LEU	0	-0.038	-0.002	36.792	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	186	GLU	-1	-0.723	-0.827	39.339	0.028	0.028	0.000	0.000	0.000	0.000
130	A	187	ASN	0	-0.007	-0.006	41.398	0.002	0.002	0.000	0.000	0.000	0.000
131	A	188	ALA	0	-0.013	-0.003	42.056	0.000	0.000	0.000	0.000	0.000	0.000
132	A	189	ARG	1	0.792	0.859	37.049	-0.032	-0.032	0.000	0.000	0.000	0.000
133	A	190	ARG	1	0.752	0.852	41.482	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	191	ALA	0	-0.015	-0.005	44.492	0.000	0.000	0.000	0.000	0.000	0.000
135	A	192	ARG	1	0.811	0.911	37.640	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	193	LEU	0	-0.027	-0.016	39.833	0.000	0.000	0.000	0.000	0.000	0.000
137	A	194	GLY	0	-0.012	0.009	43.886	0.001	0.001	0.000	0.000	0.000	0.000
138	A	195	LEU	0	-0.014	0.010	43.431	0.001	0.001	0.000	0.000	0.000	0.000
139	A	196	SER	0	-0.009	-0.040	47.525	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	197	VAL	0	0.028	-0.003	48.703	0.001	0.001	0.000	0.000	0.000	0.000
141	A	198	ALA	0	-0.041	-0.026	48.688	0.001	0.001	0.000	0.000	0.000	0.000
142	A	199	ASP	-1	-0.794	-0.860	47.395	0.028	0.028	0.000	0.000	0.000	0.000
143	A	200	TYR	0	-0.031	-0.044	40.132	0.002	0.002	0.000	0.000	0.000	0.000
144	A	201	ARG	1	0.894	0.940	43.939	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	202	LEU	0	0.027	0.014	44.792	0.001	0.001	0.000	0.000	0.000	0.000
146	A	203	ALA	0	0.053	0.034	40.942	0.003	0.003	0.000	0.000	0.000	0.000
147	A	204	MET	0	-0.052	-0.021	39.854	0.002	0.002	0.000	0.000	0.000	0.000
148	A	205	ALA	0	-0.037	-0.015	39.826	0.002	0.002	0.000	0.000	0.000	0.000
149	A	206	GLU	-1	-0.936	-0.986	40.296	0.049	0.049	0.000	0.000	0.000	0.000
150	A	207	LEU	0	-0.020	0.013	33.744	0.004	0.004	0.000	0.000	0.000	0.000
151	A	208	PHE	0	0.007	-0.024	34.645	0.004	0.004	0.000	0.000	0.000	0.000
152	A	209	ALA	0	0.015	0.025	36.966	0.002	0.002	0.000	0.000	0.000	0.000
153	A	210	PRO	0	-0.032	-0.031	34.268	0.002	0.002	0.000	0.000	0.000	0.000
154	A	211	PHE	0	0.044	0.016	30.328	0.005	0.005	0.000	0.000	0.000	0.000
155	A	212	SER	0	0.012	0.018	33.662	0.002	0.002	0.000	0.000	0.000	0.000
156	A	213	LYS	1	0.918	0.958	35.240	-0.078	-0.078	0.000	0.000	0.000	0.000
157	A	214	VAL	0	-0.019	-0.011	29.117	0.001	0.001	0.000	0.000	0.000	0.000
158	A	215	ALA	0	0.044	0.029	31.936	0.002	0.002	0.000	0.000	0.000	0.000
159	A	216	ALA	0	-0.048	-0.002	33.260	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	217	LYS	1	0.808	0.904	32.862	-0.078	-0.078	0.000	0.000	0.000	0.000
161	A	218	ASN	0	0.031	0.033	27.215	0.003	0.003	0.000	0.000	0.000	0.000
162	A	219	PRO	0	-0.012	-0.018	29.605	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	220	TYR	0	-0.036	-0.013	26.269	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	221	SER	0	-0.018	-0.025	30.752	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	222	SER	0	-0.089	-0.043	33.258	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	223	ALA	0	-0.036	-0.028	36.195	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	224	PRO	0	0.037	0.056	35.992	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	225	THR	0	-0.037	-0.042	38.708	0.000	0.000	0.000	0.000	0.000	0.000
169	A	226	GLU	-1	-0.843	-0.925	38.874	0.067	0.067	0.000	0.000	0.000	0.000
170	A	227	ARG	1	0.805	0.893	40.414	-0.044	-0.044	0.000	0.000	0.000	0.000
171	A	228	SER	0	-0.002	0.004	41.314	0.002	0.002	0.000	0.000	0.000	0.000
172	A	229	VAL	0	0.080	0.017	41.889	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	230	GLU	-1	-0.880	-0.943	44.102	0.034	0.034	0.000	0.000	0.000	0.000
174	A	231	GLU	-1	-0.882	-0.924	45.708	0.039	0.039	0.000	0.000	0.000	0.000
175	A	232	LEU	0	-0.013	-0.007	40.706	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	233	LEU	0	0.010	0.025	45.285	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	234	THR	0	-0.027	-0.023	47.506	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	235	VAL	0	0.000	0.002	50.700	0.000	0.000	0.000	0.000	0.000	0.000
179	A	236	THR	0	0.005	0.006	51.853	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	237	ALA	0	0.012	-0.008	53.797	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	238	SER	0	-0.030	-0.014	50.773	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	239	ASN	0	-0.003	0.008	47.355	0.000	0.000	0.000	0.000	0.000	0.000
183	A	240	ARG	1	1.006	1.009	49.760	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	241	MET	0	0.037	0.022	49.121	0.001	0.001	0.000	0.000	0.000	0.000
185	A	242	ILE	0	-0.045	-0.013	46.521	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	243	VAL	0	0.012	-0.001	45.284	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	244	ASP	-1	-0.866	-0.869	46.696	0.018	0.018	0.000	0.000	0.000	0.000
188	A	245	PRO	0	0.051	0.025	44.103	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	246	TYR	0	-0.021	-0.079	39.875	0.001	0.001	0.000	0.000	0.000	0.000
190	A	247	PRO	0	0.026	0.006	45.048	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	248	ARG	1	0.895	0.924	44.983	-0.025	-0.025	0.000	0.000	0.000	0.000
192	A	249	LEU	0	-0.029	-0.013	43.902	0.000	0.000	0.000	0.000	0.000	0.000
193	A	250	MET	0	-0.019	0.016	40.606	0.002	0.002	0.000	0.000	0.000	0.000
194	A	251	VAL	0	-0.032	-0.022	39.794	0.000	0.000	0.000	0.000	0.000	0.000
195	A	252	ALA	0	-0.023	-0.023	39.786	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	253	ARG	1	0.854	0.929	35.914	-0.024	-0.024	0.000	0.000	0.000	0.000
197	A	254	ASP	-1	-0.789	-0.836	37.280	0.038	0.038	0.000	0.000	0.000	0.000
198	A	255	GLN	0	-0.139	-0.089	38.090	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	256	VAL	0	0.025	0.025	33.823	0.001	0.001	0.000	0.000	0.000	0.000
200	A	257	ASN	0	-0.024	-0.023	35.121	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	258	GLN	0	0.032	0.013	30.204	0.002	0.002	0.000	0.000	0.000	0.000
202	A	259	GLY	0	-0.023	-0.010	28.322	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	260	ALA	0	-0.004	-0.009	23.320	0.007	0.007	0.000	0.000	0.000	0.000
204	A	261	ALA	0	-0.026	-0.026	21.535	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	262	LEU	0	-0.016	-0.006	16.294	0.015	0.015	0.000	0.000	0.000	0.000
206	A	263	LEU	0	0.016	0.010	14.731	-0.023	-0.023	0.000	0.000	0.000	0.000
207	A	264	MET	0	-0.026	0.000	10.770	0.031	0.031	0.000	0.000	0.000	0.000
208	A	265	MET	0	0.009	0.013	10.265	-0.037	-0.037	0.000	0.000	0.000	0.000
209	A	266	SER	0	0.042	0.027	7.208	0.053	0.053	0.000	0.000	0.000	0.000
210	A	267	VAL	0	0.035	0.006	2.378	-0.700	-0.432	2.135	-0.486	-1.918	0.003
211	A	268	GLU	-1	-0.933	-0.960	5.597	-0.388	-0.388	0.000	0.000	0.000	0.000
212	A	269	SER	0	-0.010	-0.045	7.381	0.081	0.081	0.000	0.000	0.000	0.000
213	A	270	ALA	0	-0.004	0.001	7.476	0.031	0.031	0.000	0.000	0.000	0.000
214	A	271	ARG	1	0.843	0.906	3.149	-2.464	-1.828	0.041	-0.201	-0.476	0.002
215	A	272	LYS	1	0.732	0.869	9.529	0.242	0.242	0.000	0.000	0.000	0.000
216	A	273	LEU	0	0.001	-0.007	12.549	0.001	0.001	0.000	0.000	0.000	0.000
217	A	274	GLY	0	-0.038	0.000	12.765	0.003	0.003	0.000	0.000	0.000	0.000
218	A	275	VAL	0	-0.017	-0.007	10.968	0.005	0.005	0.000	0.000	0.000	0.000
219	A	276	PRO	0	0.012	0.019	10.673	0.062	0.062	0.000	0.000	0.000	0.000
220	A	277	GLU	-1	-0.816	-0.906	5.250	1.736	1.736	0.000	0.000	0.000	0.000
221	A	278	GLU	-1	-0.930	-0.966	9.400	0.496	0.496	0.000	0.000	0.000	0.000
222	A	279	LYS	1	0.813	0.904	11.716	-0.277	-0.277	0.000	0.000	0.000	0.000
223	A	280	TRP	0	-0.041	-0.023	3.324	-0.311	-0.020	0.010	-0.052	-0.249	0.000
224	A	281	VAL	0	-0.002	0.010	9.052	0.096	0.096	0.000	0.000	0.000	0.000
225	A	282	TYR	0	0.033	0.014	2.191	-0.951	-0.391	1.219	-0.438	-1.341	-0.002
226	A	283	LEU	0	-0.020	-0.003	7.535	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	284	ARG	1	0.773	0.865	7.126	-0.786	-0.786	0.000	0.000	0.000	0.000
228	A	285	GLY	0	0.044	0.028	9.782	-0.059	-0.059	0.000	0.000	0.000	0.000
229	A	286	HIS	1	0.831	0.890	10.877	0.135	0.135	0.000	0.000	0.000	0.000
230	A	287	ALA	0	0.002	0.015	15.488	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	288	ASP	-1	-0.788	-0.872	18.837	-0.031	-0.031	0.000	0.000	0.000	0.000
232	A	289	MET	0	-0.040	-0.004	21.804	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	290	LYS	1	0.770	0.875	25.326	0.049	0.049	0.000	0.000	0.000	0.000
234	A	291	GLU	-1	-0.751	-0.843	28.852	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	292	PRO	0	-0.026	0.004	32.402	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	293	LYS	1	0.884	0.918	35.638	0.025	0.025	0.000	0.000	0.000	0.000
237	A	294	LEU	0	0.051	0.016	38.429	0.000	0.000	0.000	0.000	0.000	0.000
238	A	295	LEU	0	-0.011	-0.023	39.899	0.001	0.001	0.000	0.000	0.000	0.000
239	A	296	GLU	-1	-0.872	-0.932	39.382	-0.022	-0.022	0.000	0.000	0.000	0.000
240	A	297	ARG	1	0.859	0.937	35.277	0.004	0.004	0.000	0.000	0.000	0.000
241	A	298	ALA	0	0.061	0.032	38.412	0.001	0.001	0.000	0.000	0.000	0.000
242	A	299	ASP	-1	-0.794	-0.896	38.649	0.010	0.010	0.000	0.000	0.000	0.000
243	A	300	ILE	0	-0.059	-0.023	38.651	0.000	0.000	0.000	0.000	0.000	0.000
244	A	301	GLY	0	0.026	0.007	39.186	0.001	0.001	0.000	0.000	0.000	0.000
245	A	302	ALA	0	-0.004	-0.005	35.340	0.004	0.004	0.000	0.000	0.000	0.000
246	A	303	SER	0	-0.087	-0.055	31.479	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	304	PRO	0	0.055	0.009	31.102	0.003	0.003	0.000	0.000	0.000	0.000
248	A	305	ALA	0	0.033	0.032	28.347	0.000	0.000	0.000	0.000	0.000	0.000
249	A	306	SER	0	0.006	-0.014	26.591	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	307	VAL	0	0.018	0.020	25.636	0.004	0.004	0.000	0.000	0.000	0.000
251	A	308	THR	0	-0.011	-0.008	24.648	0.004	0.004	0.000	0.000	0.000	0.000
252	A	309	ALA	0	-0.010	0.002	22.269	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	310	VAL	0	0.030	0.004	20.844	0.002	0.002	0.000	0.000	0.000	0.000
254	A	311	ASN	0	-0.027	-0.027	20.641	0.014	0.014	0.000	0.000	0.000	0.000
255	A	312	GLU	-1	-0.728	-0.823	18.185	-0.070	-0.070	0.000	0.000	0.000	0.000
256	A	313	ALA	0	-0.044	-0.026	16.553	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	314	LEU	0	0.033	0.004	15.743	0.017	0.017	0.000	0.000	0.000	0.000
258	A	315	ARG	1	0.802	0.869	16.401	0.100	0.100	0.000	0.000	0.000	0.000
259	A	316	VAL	0	-0.089	-0.049	11.879	0.009	0.009	0.000	0.000	0.000	0.000
260	A	317	ALA	0	0.028	0.026	11.535	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	318	GLY	0	-0.063	-0.017	12.096	0.072	0.072	0.000	0.000	0.000	0.000
262	A	319	ILE	0	-0.042	-0.014	14.160	0.029	0.029	0.000	0.000	0.000	0.000
263	A	320	GLY	0	0.018	-0.001	16.828	-0.037	-0.037	0.000	0.000	0.000	0.000
264	A	321	LEU	0	-0.019	-0.024	20.348	0.016	0.016	0.000	0.000	0.000	0.000
265	A	322	ASP	-1	-0.932	-0.978	22.584	0.124	0.124	0.000	0.000	0.000	0.000
266	A	323	ASP	-1	-0.860	-0.912	18.135	0.225	0.225	0.000	0.000	0.000	0.000
267	A	324	VAL	0	-0.110	-0.037	18.596	0.032	0.032	0.000	0.000	0.000	0.000
268	A	325	ALA	0	0.005	0.000	19.410	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	326	ALA	0	0.001	-0.001	20.529	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	327	PHE	0	0.013	-0.003	20.925	0.003	0.003	0.000	0.000	0.000	0.000
271	A	328	ASP	-1	-0.744	-0.838	22.510	0.083	0.083	0.000	0.000	0.000	0.000
272	A	329	LEU	0	0.035	0.019	23.670	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	330	TYR	0	-0.037	-0.036	26.334	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	331	SER	0	0.020	0.001	28.123	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	332	CYS	0	-0.081	-0.022	31.773	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	333	PHE	0	0.019	-0.011	34.304	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	334	PRO	0	0.075	0.030	34.867	0.001	0.001	0.000	0.000	0.000	0.000
278	A	335	PHE	0	0.004	0.022	34.708	0.002	0.002	0.000	0.000	0.000	0.000
279	A	336	PRO	0	-0.033	-0.028	30.785	0.000	0.000	0.000	0.000	0.000	0.000
280	A	337	VAL	0	0.008	0.022	30.470	0.002	0.002	0.000	0.000	0.000	0.000
281	A	338	PHE	0	0.026	-0.011	31.392	0.002	0.002	0.000	0.000	0.000	0.000
282	A	339	ASN	0	0.002	0.008	30.702	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	340	ILE	0	-0.032	-0.009	26.235	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	341	CYS	0	-0.001	-0.012	29.343	0.002	0.002	0.000	0.000	0.000	0.000
285	A	342	ASP	-1	-0.811	-0.860	31.149	0.032	0.032	0.000	0.000	0.000	0.000
286	A	343	GLY	0	-0.056	-0.027	30.973	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	344	THR	0	-0.040	-0.025	26.341	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	345	GLY	0	-0.008	0.010	28.518	0.005	0.005	0.000	0.000	0.000	0.000
289	A	346	LEU	0	-0.016	-0.005	26.212	0.001	0.001	0.000	0.000	0.000	0.000
290	A	347	ALA	0	0.035	0.029	29.704	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	348	THR	0	0.001	-0.026	31.698	0.003	0.003	0.000	0.000	0.000	0.000
292	A	349	ASP	-1	-0.956	-0.980	33.779	0.069	0.069	0.000	0.000	0.000	0.000
293	A	350	ASP	-1	-0.813	-0.882	28.577	0.118	0.118	0.000	0.000	0.000	0.000
294	A	351	PRO	0	-0.021	-0.019	30.013	0.001	0.001	0.000	0.000	0.000	0.000
295	A	352	ARG	1	0.763	0.865	23.574	-0.137	-0.137	0.000	0.000	0.000	0.000
296	A	353	GLY	0	-0.012	0.021	26.779	0.004	0.004	0.000	0.000	0.000	0.000
297	A	354	LEU	0	-0.019	-0.032	27.018	0.003	0.003	0.000	0.000	0.000	0.000
298	A	355	THR	0	-0.056	-0.040	26.686	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	356	LEU	0	0.054	0.021	21.095	0.005	0.005	0.000	0.000	0.000	0.000
300	A	357	THR	0	-0.065	-0.011	25.450	0.004	0.004	0.000	0.000	0.000	0.000
301	A	358	GLY	0	0.021	-0.011	27.422	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	359	GLY	0	0.005	0.011	29.669	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	360	LEU	0	-0.010	-0.001	30.815	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	361	PRO	0	-0.057	-0.017	33.058	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	362	PHE	0	-0.064	-0.055	34.818	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	363	PHE	0	0.021	0.040	28.497	0.000	0.000	0.000	0.000	0.000	0.000
307	A	364	GLY	0	0.048	0.022	33.155	0.000	0.000	0.000	0.000	0.000	0.000
308	A	365	GLY	0	0.016	-0.001	32.810	0.002	0.002	0.000	0.000	0.000	0.000
309	A	366	LEU	0	-0.085	-0.072	34.205	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	367	GLY	0	0.054	0.012	31.840	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	368	ASN	0	-0.010	0.005	29.890	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	369	ASN	0	0.101	0.046	25.912	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	370	TYR	0	0.012	-0.007	26.351	0.002	0.002	0.000	0.000	0.000	0.000
314	A	371	SER	0	0.067	0.004	22.801	0.004	0.004	0.000	0.000	0.000	0.000
315	A	372	MET	0	-0.035	0.013	21.471	0.006	0.006	0.000	0.000	0.000	0.000
316	A	373	HIS	0	-0.006	-0.024	21.489	0.004	0.004	0.000	0.000	0.000	0.000
317	A	374	GLY	0	0.027	0.038	22.601	0.010	0.010	0.000	0.000	0.000	0.000
318	A	375	ILE	0	-0.015	-0.013	16.416	0.014	0.014	0.000	0.000	0.000	0.000
319	A	376	ALA	0	-0.007	0.000	17.803	0.022	0.022	0.000	0.000	0.000	0.000
320	A	377	GLU	-1	-0.793	-0.906	19.193	0.143	0.143	0.000	0.000	0.000	0.000
321	A	378	ALA	0	-0.040	-0.025	17.447	0.019	0.019	0.000	0.000	0.000	0.000
322	A	379	VAL	0	-0.022	-0.022	13.684	0.030	0.030	0.000	0.000	0.000	0.000
323	A	380	ASN	0	0.014	-0.005	15.614	0.046	0.046	0.000	0.000	0.000	0.000
324	A	381	GLU	-1	-0.776	-0.862	18.325	0.223	0.223	0.000	0.000	0.000	0.000
325	A	382	MET	0	-0.072	-0.039	14.042	0.025	0.025	0.000	0.000	0.000	0.000
326	A	383	ARG	1	0.772	0.879	13.718	-0.209	-0.209	0.000	0.000	0.000	0.000
327	A	384	ASP	-1	-0.921	-0.951	15.391	0.283	0.283	0.000	0.000	0.000	0.000
328	A	385	LYS	1	0.724	0.865	17.549	-0.234	-0.234	0.000	0.000	0.000	0.000
329	A	386	PRO	0	-0.001	-0.010	13.288	0.021	0.021	0.000	0.000	0.000	0.000
330	A	387	GLY	0	-0.033	-0.014	12.359	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	388	GLN	0	-0.023	-0.006	13.374	-0.045	-0.045	0.000	0.000	0.000	0.000
332	A	389	PHE	0	0.032	0.019	11.358	0.015	0.015	0.000	0.000	0.000	0.000
333	A	390	ALA	0	0.039	0.018	15.507	-0.031	-0.031	0.000	0.000	0.000	0.000
334	A	391	LEU	0	-0.010	0.011	16.640	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	392	VAL	0	0.006	-0.003	18.461	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	393	GLY	0	0.017	0.001	20.361	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	394	ALA	0	-0.048	-0.018	22.915	0.001	0.001	0.000	0.000	0.000	0.000
338	A	395	ASN	0	0.023	-0.003	24.684	-0.010	-0.010	0.000	0.000	0.000	0.000
339	A	396	GLY	0	0.053	0.017	28.177	0.001	0.001	0.000	0.000	0.000	0.000
340	A	397	GLY	0	-0.058	-0.020	29.699	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	398	ILE	0	-0.044	-0.007	33.273	0.004	0.004	0.000	0.000	0.000	0.000
342	A	399	ALA	0	0.088	0.038	32.150	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	400	SER	0	-0.063	-0.033	32.289	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	401	LYS	1	0.920	0.964	27.293	0.028	0.028	0.000	0.000	0.000	0.000
345	A	402	TYR	0	0.061	0.049	24.063	0.009	0.009	0.000	0.000	0.000	0.000
346	A	403	SER	0	-0.023	-0.024	20.869	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	404	VAL	0	-0.033	-0.019	18.435	0.011	0.011	0.000	0.000	0.000	0.000
348	A	405	GLY	0	0.018	0.016	15.758	-0.021	-0.021	0.000	0.000	0.000	0.000
349	A	406	ILE	0	-0.040	-0.010	14.025	0.014	0.014	0.000	0.000	0.000	0.000
350	A	407	TYR	0	-0.005	-0.034	11.918	-0.011	-0.011	0.000	0.000	0.000	0.000
351	A	408	SER	0	0.066	0.013	10.477	0.039	0.039	0.000	0.000	0.000	0.000
352	A	409	THR	0	0.070	0.042	9.199	0.028	0.028	0.000	0.000	0.000	0.000
353	A	410	GLU	-1	-0.872	-0.900	7.914	1.154	1.154	0.000	0.000	0.000	0.000
354	A	411	PRO	0	-0.014	-0.014	2.923	-0.826	-0.241	0.097	-0.132	-0.550	0.000
355	A	412	ALA	0	-0.050	-0.017	3.511	0.015	0.433	0.010	-0.108	-0.320	0.000
356	A	413	ASP	-1	-0.850	-0.921	2.593	-9.868	-6.404	1.608	-2.485	-2.587	-0.028
357	A	414	TRP	0	0.010	-0.008	4.129	0.455	0.537	0.000	-0.012	-0.069	0.000
358	A	415	VAL	0	0.025	0.018	6.911	-0.118	-0.118	0.000	0.000	0.000	0.000
359	A	416	ALA	0	-0.046	-0.032	10.048	0.070	0.070	0.000	0.000	0.000	0.000
360	A	417	ASP	-1	-0.782	-0.852	13.269	-0.101	-0.101	0.000	0.000	0.000	0.000
361	A	418	ASN	0	-0.020	-0.022	16.026	-0.027	-0.027	0.000	0.000	0.000	0.000
362	A	419	SER	0	0.021	-0.020	19.297	0.020	0.020	0.000	0.000	0.000	0.000
363	A	420	ALA	0	-0.027	-0.010	21.542	0.010	0.010	0.000	0.000	0.000	0.000
364	A	421	GLN	0	-0.060	-0.046	23.252	0.001	0.001	0.000	0.000	0.000	0.000
365	A	422	LEU	0	0.034	0.015	21.936	0.009	0.009	0.000	0.000	0.000	0.000
366	A	423	GLN	0	-0.029	-0.030	25.461	0.011	0.011	0.000	0.000	0.000	0.000
367	A	424	ALA	0	-0.009	-0.008	27.338	0.006	0.006	0.000	0.000	0.000	0.000
368	A	425	GLU	-1	-0.878	-0.924	27.871	-0.055	-0.055	0.000	0.000	0.000	0.000
369	A	426	HIS	0	-0.047	-0.032	29.807	0.005	0.005	0.000	0.000	0.000	0.000
370	A	427	ASP	-1	-0.857	-0.931	31.434	-0.042	-0.042	0.000	0.000	0.000	0.000
371	A	428	ALA	0	-0.041	-0.021	33.361	0.002	0.002	0.000	0.000	0.000	0.000
372	A	429	GLN	0	-0.007	0.018	34.279	0.001	0.001	0.000	0.000	0.000	0.000
373	A	430	PRO	0	-0.027	-0.022	36.792	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	431	LYS	1	0.868	0.955	37.100	0.032	0.032	0.000	0.000	0.000	0.000
375	A	432	VAL	0	-0.020	-0.006	41.404	0.000	0.000	0.000	0.000	0.000	0.000
376	A	433	ALA	0	0.026	0.020	44.324	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	434	ILE	0	-0.013	-0.013	44.322	0.002	0.002	0.000	0.000	0.000	0.000
378	A	435	THR	0	0.025	0.022	48.723	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	436	GLU	-1	-0.835	-0.914	50.686	-0.011	-0.011	0.000	0.000	0.000	0.000
380	A	437	LYS	1	0.866	0.906	52.420	0.013	0.013	0.000	0.000	0.000	0.000
381	A	438	ALA	0	0.033	0.025	54.932	0.000	0.000	0.000	0.000	0.000	0.000
382	A	439	ASP	-1	-0.914	-0.964	56.919	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	440	GLY	0	0.024	0.025	60.595	0.000	0.000	0.000	0.000	0.000	0.000
384	A	441	THR	0	-0.047	-0.019	60.793	0.001	0.001	0.000	0.000	0.000	0.000
385	A	442	GLY	0	0.051	0.020	56.663	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	443	THR	0	-0.062	-0.012	53.522	0.001	0.001	0.000	0.000	0.000	0.000
387	A	444	ILE	0	0.014	0.019	51.540	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	445	GLU	-1	-0.743	-0.822	45.866	0.000	0.000	0.000	0.000	0.000	0.000
389	A	446	THR	0	-0.019	-0.038	44.846	0.002	0.002	0.000	0.000	0.000	0.000
390	A	447	TYR	0	0.034	0.016	47.818	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	448	THR	0	-0.024	-0.019	46.872	0.001	0.001	0.000	0.000	0.000	0.000
392	A	449	VAL	0	0.026	0.012	49.014	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	450	ARG	1	0.792	0.866	47.919	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	451	TYR	0	0.015	-0.035	50.568	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	452	ASP	-1	-0.821	-0.879	50.111	0.011	0.011	0.000	0.000	0.000	0.000
396	A	453	TRP	0	-0.081	-0.035	50.991	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	454	THR	0	0.028	0.044	55.352	0.001	0.001	0.000	0.000	0.000	0.000
398	A	455	PRO	0	0.012	-0.029	59.079	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	456	HIS	0	0.016	0.013	56.257	0.000	0.000	0.000	0.000	0.000	0.000
400	A	457	THR	0	-0.049	-0.019	54.245	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	458	GLY	0	0.058	0.056	53.234	0.001	0.001	0.000	0.000	0.000	0.000
402	A	459	ILE	0	-0.090	-0.054	48.915	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	460	ILE	0	0.051	0.017	50.562	0.001	0.001	0.000	0.000	0.000	0.000
404	A	461	ILE	0	-0.011	-0.002	45.052	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	462	GLY	0	0.027	0.013	49.301	0.001	0.001	0.000	0.000	0.000	0.000
406	A	463	ARG	1	0.798	0.882	45.652	0.002	0.002	0.000	0.000	0.000	0.000
407	A	464	LEU	0	0.009	-0.006	52.160	0.001	0.001	0.000	0.000	0.000	0.000
408	A	465	ASP	-1	-0.895	-0.949	54.752	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	466	ASP	-1	-0.912	-0.941	53.803	-0.010	-0.010	0.000	0.000	0.000	0.000
410	A	467	GLY	0	0.024	0.026	51.695	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	468	SER	0	-0.052	-0.037	49.671	0.000	0.000	0.000	0.000	0.000	0.000
412	A	469	ARG	1	0.756	0.823	42.521	0.005	0.005	0.000	0.000	0.000	0.000
413	A	470	PHE	0	-0.039	-0.018	49.485	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	471	LEU	0	-0.003	0.000	46.859	0.001	0.001	0.000	0.000	0.000	0.000
415	A	472	ALA	0	0.006	0.001	50.924	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	473	LYS	1	0.886	0.957	53.056	0.002	0.002	0.000	0.000	0.000	0.000
417	A	474	THR	0	-0.017	-0.025	54.975	0.000	0.000	0.000	0.000	0.000	0.000
418	A	475	LYS	1	0.896	0.919	57.442	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	476	ASP	-1	-0.811	-0.893	60.106	0.005	0.005	0.000	0.000	0.000	0.000
420	A	477	GLU	-1	-0.943	-0.971	61.503	0.007	0.007	0.000	0.000	0.000	0.000
421	A	478	ASP	-1	-0.896	-0.946	62.753	0.007	0.007	0.000	0.000	0.000	0.000
422	A	479	LEU	0	-0.080	-0.039	57.504	0.001	0.001	0.000	0.000	0.000	0.000
423	A	480	VAL	0	-0.007	-0.017	56.999	0.001	0.001	0.000	0.000	0.000	0.000
424	A	481	LYS	1	0.976	1.017	57.800	-0.010	-0.010	0.000	0.000	0.000	0.000
425	A	482	LEU	0	0.001	0.005	57.362	0.001	0.001	0.000	0.000	0.000	0.000
426	A	483	LEU	0	-0.082	-0.048	53.459	0.001	0.001	0.000	0.000	0.000	0.000
427	A	484	SER	0	-0.042	-0.035	53.588	0.001	0.001	0.000	0.000	0.000	0.000
428	A	485	GLU	-1	-0.968	-0.984	54.969	0.014	0.014	0.000	0.000	0.000	0.000
429	A	486	GLY	0	-0.038	-0.007	56.640	0.001	0.001	0.000	0.000	0.000	0.000
430	A	487	ASP	-1	-0.793	-0.894	52.104	0.016	0.016	0.000	0.000	0.000	0.000
431	A	488	PRO	0	-0.028	0.009	52.326	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	489	ILE	0	0.023	0.012	49.047	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	490	GLY	0	0.010	-0.010	52.269	0.000	0.000	0.000	0.000	0.000	0.000
434	A	491	ALA	0	-0.037	-0.009	54.291	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	492	LYS	1	0.898	0.939	57.007	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	493	ILE	0	0.009	0.000	55.605	0.001	0.001	0.000	0.000	0.000	0.000
437	A	494	VAL	0	-0.008	-0.008	59.978	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	495	VAL	0	-0.046	-0.013	56.545	0.000	0.000	0.000	0.000	0.000	0.000
439	A	496	THR	0	0.026	0.008	59.777	0.000	0.000	0.000	0.000	0.000	0.000
440	A	497	PRO	0	0.031	0.021	58.847	0.000	0.000	0.000	0.000	0.000	0.000
441	A	498	GLY	0	0.040	-0.001	58.496	0.000	0.000	0.000	0.000	0.000	0.000
442	A	499	GLU	-1	-0.919	-0.952	57.185	-0.009	-0.009	0.000	0.000	0.000	0.000
443	A	500	LYS	1	0.814	0.911	56.133	0.008	0.008	0.000	0.000	0.000	0.000
444	A	501	SER	0	-0.028	-0.030	54.800	0.000	0.000	0.000	0.000	0.000	0.000
445	A	502	ASN	0	0.004	0.022	54.116	0.000	0.000	0.000	0.000	0.000	0.000
446	A	503	ARG	1	0.933	0.964	56.603	0.002	0.002	0.000	0.000	0.000	0.000
447	A	504	ALA	0	0.030	0.003	57.615	0.000	0.000	0.000	0.000	0.000	0.000
448	A	505	VAL	0	0.026	0.019	59.567	0.000	0.000	0.000	0.000	0.000	0.000
449	A	506	LEU	0	0.063	0.035	60.331	0.000	0.000	0.000	0.000	0.000	0.000
450	A	507	ALA	0	-0.022	0.005	62.720	0.000	0.000	0.000	0.000	0.000	0.000

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