FMO DATABASE

FMODB ID: 6Y61Z

Calculation Name: 1Z2Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Z2Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q8Q0M2

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	437
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7829502.185358
FMO2-HF: Nuclear repulsion	7657210.013599
FMO2-HF: Total energy	-172292.171759
FMO2-MP2: Total energy	-172798.751078

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:1:MET)

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

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.
-6.341	0.22399999999999	12.461	-6.472	-12.556	-0.028

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.016

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	3	VAL	0	-0.009	0.019	2.927	-4.012	-1.305	0.430	-1.555	-1.583	-0.001
4	A	4	PRO	0	-0.007	0.008	5.478	0.900	0.900	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.819	-0.933	8.052	-1.545	-1.545	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.026	-0.015	11.558	0.125	0.125	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.848	-0.923	8.116	-1.694	-1.694	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.893	0.951	8.300	3.017	3.017	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.035	-0.014	12.150	0.250	0.250	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.067	-0.013	13.454	0.157	0.157	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.002	-0.012	14.602	0.096	0.096	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.033	-0.015	9.321	0.040	0.040	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.022	-0.049	7.733	0.093	0.093	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.034	0.004	4.618	-0.708	-0.683	-0.001	-0.010	-0.014	0.000
15	A	15	TYR	0	-0.006	-0.027	2.329	-1.187	1.310	2.001	-1.241	-3.257	-0.010
16	A	16	SER	0	-0.092	-0.049	5.897	0.272	0.272	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.027	-0.015	7.191	0.284	0.284	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.836	-0.910	5.144	2.740	2.740	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.024	0.011	4.575	0.796	0.981	-0.001	-0.019	-0.165	0.000
20	A	20	THR	0	0.033	0.007	3.184	1.279	2.200	0.950	-0.661	-1.211	-0.001
21	A	21	GLY	0	0.014	-0.002	2.517	-2.669	-3.990	4.724	-1.316	-2.087	-0.001
22	A	22	LEU	0	-0.044	-0.019	3.758	0.120	0.130	0.015	0.209	-0.234	0.000
23	A	23	GLY	0	0.042	0.020	5.613	-0.104	-0.104	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.029	0.013	6.859	-0.044	-0.044	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.051	-0.026	10.415	-0.188	-0.188	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.052	0.018	12.853	0.073	0.073	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.785	0.885	15.345	0.180	0.180	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.105	0.070	18.145	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.865	-0.946	19.878	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.101	-0.043	22.180	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.780	-0.877	23.963	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.811	-0.861	18.942	0.054	0.054	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.030	-0.034	17.028	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.022	0.026	21.172	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.029	-0.018	22.786	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.963	0.976	25.223	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.786	-0.877	28.157	-0.060	-0.060	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.000	0.023	27.733	0.007	0.007	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.042	-0.004	31.519	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.040	-0.028	34.804	0.006	0.006	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.706	0.843	36.666	0.038	0.038	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.855	-0.930	40.124	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.809	-0.890	41.954	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.017	0.000	45.630	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.864	-0.931	49.138	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.861	-0.894	51.832	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.016	-0.024	51.154	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.895	0.964	49.916	0.042	0.042	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.019	-0.012	46.027	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.029	0.040	45.834	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.056	-0.036	41.608	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.018	0.003	40.739	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.790	-0.869	35.909	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.006	0.001	34.504	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.024	-0.010	32.084	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.777	0.901	28.650	0.092	0.092	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.819	0.868	28.250	0.022	0.022	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.782	-0.892	26.906	-0.103	-0.103	0.000	0.000	0.000	0.000
59	A	59	TRP	0	-0.027	-0.004	28.649	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.813	-0.916	30.092	-0.129	-0.129	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.068	0.026	30.312	0.013	0.013	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.004	0.010	32.853	0.014	0.014	0.000	0.000	0.000	0.000
63	A	63	HIS	0	0.037	0.028	34.400	0.008	0.008	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.048	0.045	34.302	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.012	-0.007	36.571	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.887	0.935	38.138	0.090	0.090	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.081	-0.058	39.246	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.043	0.018	39.909	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.052	-0.024	42.753	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.936	0.970	43.619	0.070	0.070	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.016	-0.002	43.775	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.022	0.011	45.708	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.079	-0.032	48.835	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.030	0.028	46.494	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.002	-0.009	46.625	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.043	0.002	37.993	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.825	0.901	41.295	0.072	0.072	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.815	0.920	43.101	0.054	0.054	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.026	0.031	39.359	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.090	-0.051	38.640	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.059	0.018	33.496	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.049	0.038	33.783	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.043	-0.003	30.469	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.029	-0.011	28.802	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.823	0.921	27.063	0.068	0.068	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.780	-0.885	21.532	-0.188	-0.188	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.797	0.899	25.019	0.130	0.130	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.858	0.937	21.775	0.117	0.117	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.003	-0.003	22.543	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.032	0.022	24.572	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.019	-0.026	26.051	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.002	0.009	28.568	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.083	-0.067	30.713	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.839	0.936	33.114	0.026	0.026	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.040	-0.020	36.144	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.011	-0.001	38.537	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.035	0.016	42.163	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.034	-0.034	44.798	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.968	-0.990	47.920	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.016	0.010	47.907	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.805	-0.895	50.278	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.014	-0.016	48.604	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.012	0.000	49.132	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.868	-0.921	50.105	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.002	-0.019	44.094	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.901	-0.934	45.852	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.879	0.952	47.757	0.018	0.018	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.055	-0.026	43.162	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	HIS	0	-0.018	-0.015	43.037	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.029	-0.009	39.531	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.924	0.932	34.609	0.038	0.038	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.815	-0.889	32.682	-0.038	-0.038	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.049	-0.022	34.092	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.825	-0.903	36.541	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.015	-0.016	37.711	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.826	0.910	36.604	0.007	0.007	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.008	0.001	41.702	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.038	-0.023	38.989	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.066	0.048	43.692	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.789	0.878	46.856	0.019	0.019	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.069	0.032	45.871	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.818	0.867	47.919	0.018	0.018	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.826	0.912	41.067	0.045	0.045	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.046	0.003	42.887	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.014	-0.007	37.573	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.783	-0.842	38.740	-0.075	-0.075	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.006	-0.012	32.710	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.026	0.023	33.551	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.829	-0.882	34.576	-0.047	-0.047	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.050	-0.031	29.451	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	TRP	0	0.006	0.002	29.380	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.027	-0.010	27.921	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.041	-0.018	24.827	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.799	-0.896	24.737	0.030	0.030	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.052	-0.044	20.396	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.802	0.866	21.224	-0.128	-0.128	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.033	-0.007	16.091	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	138	THR	0	0.004	-0.004	17.312	0.047	0.047	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.004	0.002	10.666	-0.062	-0.062	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.746	0.824	14.110	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.003	-0.018	13.474	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.018	0.026	9.951	-0.045	-0.045	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.993	-1.002	9.229	0.666	0.666	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.045	-0.019	10.503	0.160	0.160	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.016	-0.010	13.816	-0.124	-0.124	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.051	0.024	15.939	0.080	0.080	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.918	-0.961	17.558	0.508	0.508	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.813	-0.863	13.159	0.989	0.989	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.020	-0.019	12.881	0.172	0.172	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.855	-0.942	13.817	0.528	0.528	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.032	-0.013	14.725	0.008	0.008	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.030	-0.005	7.970	0.021	0.021	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.026	0.011	11.524	0.036	0.036	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.828	0.923	13.311	-0.726	-0.726	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.754	0.850	9.253	-2.038	-2.038	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.068	0.011	9.050	-0.129	-0.129	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.006	-0.018	11.332	-0.210	-0.210	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.923	-0.929	14.735	0.518	0.518	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.756	-0.876	9.121	1.726	1.726	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.015	0.018	12.210	-0.143	-0.143	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.029	-0.024	14.822	-0.107	-0.107	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.057	-0.016	16.209	-0.062	-0.062	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.042	-0.036	12.159	-0.105	-0.105	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.035	-0.019	16.433	-0.066	-0.066	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.020	-0.001	17.368	-0.044	-0.044	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.002	0.004	13.258	0.067	0.067	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.072	0.032	10.959	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.092	-0.048	14.313	-0.051	-0.051	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.008	-0.014	10.139	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	170	PHE	0	-0.015	-0.005	15.693	0.053	0.053	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.078	0.032	14.432	-0.089	-0.089	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.071	0.016	14.233	0.096	0.096	0.000	0.000	0.000	0.000
173	A	173	GLN	0	0.053	0.017	16.069	0.069	0.069	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.808	0.917	18.914	0.417	0.417	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.036	0.033	17.274	0.035	0.035	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.006	0.004	21.456	0.018	0.018	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.060	-0.028	22.147	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.012	0.006	22.460	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.804	0.895	22.715	0.304	0.304	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.024	0.006	18.417	0.030	0.030	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.063	0.029	21.063	-0.036	-0.036	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.056	-0.044	23.769	0.014	0.014	0.000	0.000	0.000	0.000
183	A	183	HIS	0	0.029	0.002	18.974	0.087	0.087	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.004	0.016	21.218	0.014	0.014	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.021	-0.008	24.869	0.024	0.024	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.012	-0.007	27.432	0.019	0.019	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.869	0.929	23.403	0.425	0.425	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.012	0.017	27.246	0.018	0.018	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.039	-0.037	30.217	0.019	0.019	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.054	-0.023	29.331	0.016	0.016	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.848	-0.893	28.025	-0.321	-0.321	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.010	0.017	32.012	0.012	0.012	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.052	-0.025	31.613	0.026	0.026	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.014	-0.030	34.039	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.782	-0.880	35.831	-0.219	-0.219	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.887	0.929	31.134	0.240	0.240	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.020	0.019	31.004	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.011	0.005	31.856	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.009	0.000	32.784	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.028	-0.003	26.370	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.060	-0.047	28.895	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.017	0.005	30.746	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.003	0.026	31.893	0.008	0.008	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.852	-0.937	25.649	-0.384	-0.384	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.007	0.008	26.947	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	206	PHE	0	0.056	0.011	19.454	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.017	-0.023	18.767	0.040	0.040	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.851	-0.915	18.939	-0.482	-0.482	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.784	-0.841	21.915	-0.237	-0.237	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.002	-0.009	25.777	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.909	-0.977	28.208	-0.221	-0.221	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.883	-0.927	29.392	-0.173	-0.173	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.038	-0.050	29.819	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.809	0.929	23.947	0.335	0.335	0.000	0.000	0.000	0.000
215	A	215	ASN	0	0.048	0.005	29.236	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.028	-0.001	32.187	0.005	0.005	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.747	0.841	29.164	0.275	0.275	0.000	0.000	0.000	0.000
218	A	218	GLN	0	-0.021	-0.031	29.514	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.051	0.033	31.973	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.026	0.007	34.921	0.006	0.006	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.859	0.933	28.027	0.312	0.312	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.913	-0.944	33.796	-0.231	-0.231	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.029	-0.030	35.958	0.012	0.012	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.014	0.003	36.965	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.781	-0.854	39.478	-0.131	-0.131	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.058	-0.008	37.481	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.832	0.895	41.574	0.133	0.133	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.808	-0.887	41.308	-0.133	-0.133	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.053	0.008	39.139	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.045	-0.019	39.791	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.763	0.866	41.952	0.136	0.136	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.044	-0.011	37.939	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	TYR	0	-0.019	-0.036	33.805	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	PRO	0	0.001	0.005	34.870	0.010	0.010	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.006	-0.023	37.238	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.845	0.921	29.332	0.230	0.230	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.024	0.003	31.306	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.017	0.005	35.044	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	HIS	0	0.010	0.005	32.892	0.010	0.010	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.694	-0.833	31.311	-0.235	-0.235	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.952	0.981	35.689	0.151	0.151	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.001	0.016	39.132	0.008	0.008	0.000	0.000	0.000	0.000
243	A	243	MET	0	-0.017	-0.005	35.310	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	MET	0	-0.026	0.006	36.733	0.007	0.007	0.000	0.000	0.000	0.000
245	A	245	ASN	0	-0.058	-0.047	40.944	0.011	0.011	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.051	-0.015	42.524	0.008	0.008	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.020	0.007	39.361	0.004	0.004	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.064	-0.024	43.834	0.003	0.003	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.057	-0.016	46.551	0.005	0.005	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.055	-0.025	46.225	0.009	0.009	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.049	0.021	45.341	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.839	-0.917	43.078	-0.155	-0.155	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.800	-0.841	43.107	-0.148	-0.148	0.000	0.000	0.000	0.000
254	A	254	TYR	0	-0.026	-0.051	38.080	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.071	-0.044	38.770	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.000	-0.017	40.020	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	SER	0	-0.030	-0.023	38.626	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.013	-0.005	33.131	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.793	0.875	38.290	0.136	0.136	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.016	0.011	39.960	0.007	0.007	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.053	-0.012	34.707	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.009	0.002	36.833	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	GLN	0	0.042	-0.017	36.211	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.001	0.011	31.474	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.056	0.005	29.715	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	266	TYR	0	-0.080	-0.042	32.183	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.857	0.905	32.651	0.175	0.175	0.000	0.000	0.000	0.000
268	A	268	MET	0	-0.030	-0.004	27.135	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.033	0.025	27.348	-0.025	-0.025	0.000	0.000	0.000	0.000
270	A	270	VAL	0	0.066	0.033	27.393	-0.023	-0.023	0.000	0.000	0.000	0.000
271	A	271	HIS	0	0.007	0.010	24.802	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.029	0.035	23.701	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	273	TYR	0	0.033	0.001	22.895	-0.054	-0.054	0.000	0.000	0.000	0.000
274	A	274	GLN	0	-0.049	-0.040	22.997	-0.017	-0.017	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.012	-0.035	21.015	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	276	TYR	0	-0.023	-0.005	17.480	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	ILE	0	0.005	0.006	17.899	-0.053	-0.053	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.008	-0.025	18.082	-0.030	-0.030	0.000	0.000	0.000	0.000
279	A	279	ASN	0	-0.025	-0.024	14.621	0.066	0.066	0.000	0.000	0.000	0.000
280	A	280	ILE	0	0.047	0.052	13.932	-0.067	-0.067	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.027	-0.007	14.441	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.031	-0.009	13.237	0.044	0.044	0.000	0.000	0.000	0.000
283	A	283	CYS	0	-0.061	-0.007	10.263	-0.030	-0.030	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.841	0.888	11.378	0.850	0.850	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.790	0.859	13.689	0.180	0.180	0.000	0.000	0.000	0.000
286	A	286	ILE	0	0.000	-0.003	8.947	0.098	0.098	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.819	-0.891	9.014	-0.958	-0.958	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.054	-0.018	10.996	0.107	0.107	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.006	0.007	12.934	0.059	0.059	0.000	0.000	0.000	0.000
290	A	290	ILE	0	-0.035	-0.012	14.014	0.061	0.061	0.000	0.000	0.000	0.000
291	A	291	PRO	0	0.010	0.004	15.482	-0.031	-0.031	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.023	0.012	13.828	-0.037	-0.037	0.000	0.000	0.000	0.000
293	A	293	ASN	0	-0.035	-0.017	17.619	-0.024	-0.024	0.000	0.000	0.000	0.000
294	A	294	ARG	1	0.882	0.938	19.667	-0.207	-0.207	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.008	0.014	21.785	-0.016	-0.016	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.025	-0.015	22.182	0.022	0.022	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.867	-0.926	24.915	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.028	0.009	26.332	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.772	-0.901	22.159	-0.084	-0.084	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.062	-0.004	24.797	-0.014	-0.014	0.000	0.000	0.000	0.000
301	A	301	VAL	0	-0.009	0.019	26.009	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	302	CYS	0	-0.006	0.003	27.503	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	303	PHE	0	0.017	0.001	29.116	0.012	0.012	0.000	0.000	0.000	0.000
304	A	304	ARG	1	0.821	0.903	29.147	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	ASN	0	0.075	0.033	32.389	0.012	0.012	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.977	-0.994	35.303	-0.026	-0.026	0.000	0.000	0.000	0.000
307	A	307	VAL	0	-0.052	-0.021	36.503	0.003	0.003	0.000	0.000	0.000	0.000
308	A	308	GLY	0	-0.020	-0.008	33.883	0.002	0.002	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.027	-0.010	29.002	0.003	0.003	0.000	0.000	0.000	0.000
310	A	310	PRO	0	0.014	0.020	26.442	0.006	0.006	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.804	-0.893	29.460	-0.091	-0.091	0.000	0.000	0.000	0.000
312	A	312	SER	0	-0.007	-0.006	29.004	0.001	0.001	0.000	0.000	0.000	0.000
313	A	313	SER	0	-0.094	-0.068	30.804	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.886	0.943	33.713	0.056	0.056	0.000	0.000	0.000	0.000
315	A	315	THR	0	0.026	0.012	29.397	0.003	0.003	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.916	-0.967	31.162	-0.026	-0.026	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.789	0.886	29.438	0.098	0.098	0.000	0.000	0.000	0.000
318	A	318	VAL	0	-0.029	0.007	27.308	0.007	0.007	0.000	0.000	0.000	0.000
319	A	319	THR	0	-0.023	-0.039	30.307	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	320	SER	0	0.014	-0.030	31.706	0.005	0.005	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.873	-0.904	32.686	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	THR	0	0.002	-0.006	33.273	0.006	0.006	0.000	0.000	0.000	0.000
323	A	323	VAL	0	0.017	0.012	27.670	0.004	0.004	0.000	0.000	0.000	0.000
324	A	324	ASN	0	0.007	-0.003	29.600	0.010	0.010	0.000	0.000	0.000	0.000
325	A	325	ALA	0	-0.018	-0.006	31.453	0.008	0.008	0.000	0.000	0.000	0.000
326	A	326	MET	0	0.039	0.023	29.005	0.005	0.005	0.000	0.000	0.000	0.000
327	A	327	ASN	0	0.028	0.013	25.367	0.003	0.003	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.920	0.965	27.699	-0.042	-0.042	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.005	-0.028	30.477	0.005	0.005	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.020	0.018	23.551	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.949	0.972	25.141	-0.142	-0.142	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.066	-0.012	27.679	0.007	0.007	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.046	0.039	28.120	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	334	ARG	1	0.933	0.956	29.173	-0.018	-0.018	0.000	0.000	0.000	0.000
335	A	335	ALA	0	0.020	0.011	28.842	-0.010	-0.010	0.000	0.000	0.000	0.000
336	A	336	PHE	0	0.012	-0.009	24.346	0.012	0.012	0.000	0.000	0.000	0.000
337	A	337	ILE	0	0.042	0.035	20.320	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	338	THR	0	-0.029	-0.027	22.589	-0.017	-0.017	0.000	0.000	0.000	0.000
339	A	339	ALA	0	0.049	0.024	19.871	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	PRO	0	-0.050	-0.013	21.822	0.003	0.003	0.000	0.000	0.000	0.000
341	A	341	LEU	0	-0.012	-0.009	22.540	-0.036	-0.036	0.000	0.000	0.000	0.000
342	A	342	PRO	0	-0.014	0.004	23.771	0.025	0.025	0.000	0.000	0.000	0.000
343	A	343	GLY	0	0.061	0.023	26.695	-0.010	-0.010	0.000	0.000	0.000	0.000
344	A	344	TYR	0	0.003	0.015	30.387	0.011	0.011	0.000	0.000	0.000	0.000
345	A	345	ASN	0	-0.066	-0.039	33.031	0.016	0.016	0.000	0.000	0.000	0.000
346	A	346	THR	0	-0.010	-0.003	27.296	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.853	-0.907	30.649	-0.097	-0.097	0.000	0.000	0.000	0.000
348	A	348	PHE	0	0.053	0.015	27.015	-0.009	-0.009	0.000	0.000	0.000	0.000
349	A	349	ALA	0	0.050	0.036	24.421	0.019	0.019	0.000	0.000	0.000	0.000
350	A	350	SER	0	-0.084	-0.065	26.552	0.001	0.001	0.000	0.000	0.000	0.000
351	A	351	GLY	0	0.081	0.039	26.213	0.005	0.005	0.000	0.000	0.000	0.000
352	A	352	ILE	0	0.083	0.042	20.291	-0.016	-0.016	0.000	0.000	0.000	0.000
353	A	353	PRO	0	-0.004	0.010	20.848	-0.029	-0.029	0.000	0.000	0.000	0.000
354	A	354	GLY	0	0.019	0.015	21.916	-0.029	-0.029	0.000	0.000	0.000	0.000
355	A	355	GLU	-1	-0.928	-0.967	22.543	-0.131	-0.131	0.000	0.000	0.000	0.000
356	A	356	ILE	0	-0.014	-0.003	17.248	-0.027	-0.027	0.000	0.000	0.000	0.000
357	A	357	GLU	-1	-0.757	-0.868	19.746	-0.241	-0.241	0.000	0.000	0.000	0.000
358	A	358	ASN	0	-0.053	-0.044	21.723	-0.022	-0.022	0.000	0.000	0.000	0.000
359	A	359	GLY	0	-0.009	0.004	20.355	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	360	VAL	0	0.017	0.008	17.107	-0.019	-0.019	0.000	0.000	0.000	0.000
361	A	361	LEU	0	-0.018	-0.019	19.745	-0.014	-0.014	0.000	0.000	0.000	0.000
362	A	362	LYS	1	0.938	0.980	23.239	0.239	0.239	0.000	0.000	0.000	0.000
363	A	363	GLU	-1	-0.884	-0.926	16.786	-0.611	-0.611	0.000	0.000	0.000	0.000
364	A	364	LEU	0	-0.016	-0.011	18.617	-0.020	-0.020	0.000	0.000	0.000	0.000
365	A	365	GLY	0	-0.041	-0.004	22.425	0.014	0.014	0.000	0.000	0.000	0.000
366	A	366	VAL	0	-0.051	-0.033	23.668	0.015	0.015	0.000	0.000	0.000	0.000
367	A	367	SER	0	0.020	0.026	26.709	0.013	0.013	0.000	0.000	0.000	0.000
368	A	368	LEU	0	-0.021	-0.017	28.019	-0.007	-0.007	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.857	-0.945	30.998	-0.180	-0.180	0.000	0.000	0.000	0.000
370	A	370	GLY	0	0.034	0.027	32.392	0.006	0.006	0.000	0.000	0.000	0.000
371	A	371	PHE	0	-0.037	-0.031	26.514	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	ASN	0	0.001	-0.025	32.659	0.002	0.002	0.000	0.000	0.000	0.000
373	A	373	ILE	0	-0.047	-0.010	32.967	0.009	0.009	0.000	0.000	0.000	0.000
374	A	374	GLU	-1	-0.870	-0.935	36.906	-0.143	-0.143	0.000	0.000	0.000	0.000
375	A	375	LYS	1	0.892	0.946	39.921	0.153	0.153	0.000	0.000	0.000	0.000
376	A	376	PHE	0	-0.014	-0.012	38.425	0.005	0.005	0.000	0.000	0.000	0.000
377	A	377	PRO	0	0.093	0.062	38.543	-0.008	-0.008	0.000	0.000	0.000	0.000
378	A	378	GLU	-1	-0.786	-0.850	39.272	-0.143	-0.143	0.000	0.000	0.000	0.000
379	A	379	MET	0	-0.038	-0.001	34.203	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	380	SER	0	-0.080	-0.020	34.569	-0.010	-0.010	0.000	0.000	0.000	0.000
381	A	381	SER	0	-0.011	-0.011	30.502	0.013	0.013	0.000	0.000	0.000	0.000
382	A	382	LYS	1	0.947	0.976	32.578	0.140	0.140	0.000	0.000	0.000	0.000
383	A	383	GLY	0	0.058	0.039	29.514	0.002	0.002	0.000	0.000	0.000	0.000
384	A	384	THR	0	-0.063	-0.047	27.228	0.022	0.022	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.816	0.883	24.155	0.151	0.151	0.000	0.000	0.000	0.000
386	A	386	ARG	1	0.866	0.943	22.442	0.226	0.226	0.000	0.000	0.000	0.000
387	A	387	GLU	-1	-0.729	-0.856	22.477	-0.176	-0.176	0.000	0.000	0.000	0.000
388	A	388	VAL	0	0.015	0.016	17.004	-0.032	-0.032	0.000	0.000	0.000	0.000
389	A	389	LEU	0	-0.040	-0.006	17.130	-0.032	-0.032	0.000	0.000	0.000	0.000
390	A	390	LEU	0	-0.040	-0.013	17.583	0.006	0.006	0.000	0.000	0.000	0.000
391	A	391	GLU	-1	-0.953	-0.981	18.855	0.112	0.112	0.000	0.000	0.000	0.000
392	A	392	VAL	0	-0.013	-0.007	16.886	-0.017	-0.017	0.000	0.000	0.000	0.000
393	A	393	LYS	1	0.961	0.980	19.787	-0.180	-0.180	0.000	0.000	0.000	0.000
394	A	394	PRO	0	-0.024	-0.008	16.464	-0.021	-0.021	0.000	0.000	0.000	0.000
395	A	395	LYS	1	0.835	0.908	19.389	-0.114	-0.114	0.000	0.000	0.000	0.000
396	A	396	PHE	0	0.003	-0.010	16.526	-0.013	-0.013	0.000	0.000	0.000	0.000
397	A	397	GLU	-1	-0.824	-0.879	18.139	0.195	0.195	0.000	0.000	0.000	0.000
398	A	398	ALA	0	0.011	0.020	17.056	-0.017	-0.017	0.000	0.000	0.000	0.000
399	A	399	GLY	0	-0.010	-0.009	18.147	-0.045	-0.045	0.000	0.000	0.000	0.000
400	A	400	GLU	-1	-0.878	-0.939	18.668	0.275	0.275	0.000	0.000	0.000	0.000
401	A	401	ASP	-1	-0.753	-0.864	17.862	0.121	0.121	0.000	0.000	0.000	0.000
402	A	402	GLU	-1	-0.813	-0.906	20.530	0.131	0.131	0.000	0.000	0.000	0.000
403	A	403	LEU	0	-0.057	-0.023	21.363	-0.014	-0.014	0.000	0.000	0.000	0.000
404	A	404	ASN	0	-0.147	-0.093	18.298	-0.047	-0.047	0.000	0.000	0.000	0.000
405	A	405	PRO	0	0.049	0.026	19.889	0.033	0.033	0.000	0.000	0.000	0.000
406	A	406	GLY	0	-0.013	-0.003	20.943	-0.008	-0.008	0.000	0.000	0.000	0.000
407	A	407	LYS	1	0.835	0.940	14.921	-0.184	-0.184	0.000	0.000	0.000	0.000
408	A	408	SER	0	0.012	-0.017	14.878	-0.043	-0.043	0.000	0.000	0.000	0.000
409	A	409	LYS	1	0.819	0.907	15.496	-0.241	-0.241	0.000	0.000	0.000	0.000
410	A	410	ALA	0	0.015	-0.005	13.477	0.066	0.066	0.000	0.000	0.000	0.000
411	A	411	VAL	0	-0.045	-0.006	15.561	-0.062	-0.062	0.000	0.000	0.000	0.000
412	A	412	LEU	0	-0.002	-0.002	12.637	0.041	0.041	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.816	-0.887	17.350	0.089	0.089	0.000	0.000	0.000	0.000
414	A	414	PHE	0	-0.005	-0.014	16.292	0.023	0.023	0.000	0.000	0.000	0.000
415	A	415	MET	0	-0.011	0.006	21.349	-0.014	-0.014	0.000	0.000	0.000	0.000
416	A	416	LEU	0	0.009	0.009	19.337	0.004	0.004	0.000	0.000	0.000	0.000
417	A	417	PRO	0	0.022	0.025	23.327	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	LYS	1	0.869	0.936	25.165	0.052	0.052	0.000	0.000	0.000	0.000
419	A	419	GLY	0	-0.010	-0.009	25.792	0.001	0.001	0.000	0.000	0.000	0.000
420	A	420	SER	0	-0.040	-0.023	21.076	-0.019	-0.019	0.000	0.000	0.000	0.000
421	A	421	TYR	0	0.029	-0.013	18.460	0.002	0.002	0.000	0.000	0.000	0.000
422	A	422	ALA	0	0.079	0.036	17.485	-0.022	-0.022	0.000	0.000	0.000	0.000
423	A	423	THR	0	0.011	0.000	14.028	0.036	0.036	0.000	0.000	0.000	0.000
424	A	424	THR	0	-0.018	-0.006	12.584	-0.080	-0.080	0.000	0.000	0.000	0.000
425	A	425	VAL	0	0.002	0.017	12.606	0.001	0.001	0.000	0.000	0.000	0.000
426	A	426	LEU	0	-0.008	-0.009	11.643	0.071	0.071	0.000	0.000	0.000	0.000
427	A	427	ARG	1	0.797	0.867	6.967	1.962	1.962	0.000	0.000	0.000	0.000
428	A	428	GLU	-1	-0.727	-0.830	6.844	-0.606	-0.606	0.000	0.000	0.000	0.000
429	A	429	TYR	0	-0.011	-0.016	7.419	0.484	0.484	0.000	0.000	0.000	0.000
430	A	430	MET	0	-0.009	-0.006	6.639	0.415	0.415	0.000	0.000	0.000	0.000
431	A	431	LYS	1	0.813	0.925	2.362	-4.119	-3.693	2.989	-0.783	-2.632	0.001
432	A	432	VAL	0	0.025	0.026	2.481	-4.215	-3.122	1.355	-1.096	-1.352	-0.016
433	A	433	ASN	0	0.036	0.008	5.272	0.083	0.105	-0.001	0.000	-0.021	0.000
434	A	434	PRO	0	0.029	0.009	8.394	0.251	0.251	0.000	0.000	0.000	0.000
435	A	435	LEU	0	-0.029	-0.019	11.018	0.140	0.140	0.000	0.000	0.000	0.000
436	A	436	GLN	0	-0.035	-0.004	8.122	-0.114	-0.114	0.000	0.000	0.000	0.000
437	A	437	MET	0	-0.093	-0.045	10.126	0.219	0.219	0.000	0.000	0.000	0.000

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