FMO DATABASE

FMODB ID: 9GJ52

Calculation Name: 4M64-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M64

Chain ID: A

ChEMBL ID:

UniProt ID: P30878

Base Structure: X-ray

Registration Date: 2023-06-20

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	448
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7992259.565366
FMO2-HF: Nuclear repulsion	7817660.760263
FMO2-HF: Total energy	-174598.805102
FMO2-MP2: Total energy	-175104.078126

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.
-13.489	-14.722	19.143	-5.487	-12.423	0.014

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 : 0.075 / q_NPA : 0.062

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	ILE	0	0.019	0.035	2.549	-0.819	0.228	6.916	-2.429	-5.534	0.005
4	A	4	SER	0	0.023	-0.024	2.312	-4.963	-9.531	11.693	-2.951	-4.174	0.010
5	A	5	MET	0	-0.028	-0.004	3.562	-2.292	-2.101	0.008	0.421	-0.620	0.001
6	A	6	THR	0	0.004	-0.016	6.442	-0.849	-0.849	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.013	-0.007	6.722	-0.557	-0.557	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.907	0.976	8.560	-0.748	-0.748	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.004	-0.003	10.281	-0.161	-0.161	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.037	0.008	11.952	-0.112	-0.112	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.065	-0.066	12.608	-0.082	-0.082	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.008	0.018	14.603	-0.046	-0.046	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.021	0.006	16.507	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.003	0.003	17.237	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.037	-0.020	18.337	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.003	-0.012	20.206	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.049	0.035	21.891	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.829	0.895	18.908	-0.157	-0.157	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.784	-0.862	22.738	0.110	0.110	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.024	0.010	25.455	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.009	-0.007	26.555	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.022	-0.008	27.302	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.039	0.014	29.262	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.005	0.011	31.238	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.019	-0.012	31.623	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.039	-0.028	33.060	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.039	0.002	34.979	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.013	-0.035	36.906	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.003	-0.004	37.237	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.015	0.001	39.538	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.025	0.007	41.481	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.028	-0.026	41.988	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.042	-0.016	43.607	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.044	-0.026	45.289	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.836	-0.900	46.381	0.019	0.019	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.051	-0.013	45.251	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.024	0.015	47.835	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.009	-0.004	48.339	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.001	-0.004	49.049	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.003	0.005	51.225	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.058	-0.038	45.949	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.066	0.033	46.313	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.021	0.019	47.242	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.082	0.029	44.420	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.020	0.010	44.558	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.023	0.000	45.052	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.024	0.014	40.278	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.022	-0.001	40.211	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.055	-0.017	40.555	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.007	-0.001	37.253	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.027	0.012	36.303	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.879	0.941	35.793	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.048	-0.026	34.586	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TRP	0	-0.019	0.015	32.141	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.825	-0.927	29.710	0.030	0.030	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.041	-0.029	29.412	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.032	0.008	30.273	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.019	0.006	25.730	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.714	-0.856	23.140	0.036	0.036	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.043	-0.029	23.335	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.014	0.015	24.077	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	MET	0	0.011	0.005	21.024	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.001	-0.011	19.343	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	TRP	0	-0.038	-0.013	19.188	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.038	-0.014	19.406	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.046	0.002	13.875	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.037	-0.037	13.335	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.023	0.025	16.506	0.012	0.012	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.012	0.001	18.964	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.904	0.945	21.482	0.079	0.079	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.056	0.034	19.810	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.955	0.979	15.723	0.214	0.214	0.000	0.000	0.000	0.000
73	A	73	TRP	0	-0.025	-0.003	14.075	-0.034	-0.034	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.056	0.015	12.933	0.017	0.017	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.919	0.982	6.102	-0.388	-0.388	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.076	0.027	10.778	0.044	0.044	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.802	0.936	11.080	-0.134	-0.134	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.006	-0.012	12.826	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	TRP	0	0.042	0.019	15.428	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.038	0.017	13.950	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.057	-0.014	16.892	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.009	0.001	18.674	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.078	0.072	20.225	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.047	-0.045	19.678	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.016	-0.002	22.044	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.041	-0.031	24.201	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.093	0.037	25.662	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.013	-0.010	26.413	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.018	-0.001	27.834	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.002	0.014	30.279	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.006	-0.002	31.135	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.021	0.000	29.995	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.049	0.000	33.795	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.037	-0.012	35.965	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.011	-0.004	36.145	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.027	-0.027	36.973	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.017	-0.009	39.575	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.019	-0.011	42.594	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.051	0.020	45.941	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.001	-0.008	40.702	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.887	-0.948	45.451	0.017	0.017	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.023	0.003	47.308	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.084	-0.039	46.850	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.019	0.011	47.772	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.064	-0.003	44.608	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.004	-0.005	44.043	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.042	0.036	43.924	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.005	-0.009	40.109	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.005	0.018	39.224	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.016	-0.008	38.838	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.004	-0.002	35.512	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.033	0.007	34.629	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.017	0.009	33.774	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.023	0.011	31.610	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.002	0.008	29.418	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.057	0.035	28.665	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.011	0.009	29.285	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.007	-0.012	26.128	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.018	-0.028	24.065	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.055	-0.019	24.787	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.020	-0.018	24.262	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.018	-0.007	19.600	0.007	0.007	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.029	-0.014	20.434	0.017	0.017	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.801	-0.884	20.531	0.079	0.079	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.021	0.002	18.004	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.025	-0.008	15.809	0.015	0.015	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.015	0.012	14.755	0.050	0.050	0.000	0.000	0.000	0.000
128	A	128	TRP	0	0.074	0.022	15.021	0.056	0.056	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.003	0.009	13.882	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.042	-0.014	8.633	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.026	-0.007	10.231	0.164	0.164	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.015	-0.003	11.613	0.083	0.083	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.007	0.011	7.429	-0.090	-0.090	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.028	-0.005	6.132	0.349	0.349	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.045	0.007	3.074	-0.418	0.326	0.073	-0.203	-0.614	-0.001
136	A	136	LEU	0	0.053	0.034	3.955	-0.516	-0.146	0.004	-0.043	-0.331	0.000
137	A	137	ASP	-1	-0.842	-0.906	6.917	-0.058	-0.058	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.852	0.885	9.583	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.798	0.912	12.673	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.830	-0.930	13.084	0.069	0.069	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.794	0.874	12.139	-0.127	-0.127	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.844	-0.920	13.226	0.109	0.109	0.000	0.000	0.000	0.000
143	A	143	GLN	0	0.033	0.015	16.658	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.022	0.001	12.754	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.010	0.006	14.829	0.044	0.044	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.004	-0.004	16.134	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.003	-0.004	17.426	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.034	-0.028	15.902	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.784	0.865	18.686	-0.129	-0.129	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.012	0.011	21.480	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.037	0.015	21.990	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.022	0.008	22.784	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.021	-0.013	24.592	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.014	-0.006	27.005	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.020	0.020	28.238	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.019	0.000	29.991	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.041	-0.011	31.958	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.018	0.013	33.512	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.034	-0.020	33.028	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.023	-0.006	35.878	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.011	0.006	38.629	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.017	-0.015	37.744	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.012	-0.011	37.042	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.035	0.026	39.501	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.012	-0.005	42.342	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.017	0.002	41.132	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.004	-0.011	41.282	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.047	-0.024	43.452	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	TYR	0	-0.026	0.000	46.762	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.038	-0.024	44.725	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.023	0.021	47.954	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.046	-0.024	49.283	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.000	0.004	50.720	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.825	-0.908	48.096	0.019	0.019	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.869	0.904	44.809	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.026	0.045	42.906	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.055	0.012	42.362	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.009	0.008	43.787	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.002	-0.022	34.527	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.023	0.015	38.468	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	MET	0	0.012	0.016	38.970	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.009	-0.016	37.875	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.029	-0.016	33.666	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.015	-0.008	33.388	0.005	0.005	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.020	0.000	33.136	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.003	0.020	28.414	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.011	-0.004	29.140	0.008	0.008	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.012	0.024	28.248	0.006	0.006	0.000	0.000	0.000	0.000
189	A	189	PHE	0	0.006	-0.004	26.387	0.008	0.008	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.022	-0.023	24.089	0.016	0.016	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.021	0.007	23.716	0.011	0.011	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.002	0.007	23.128	0.010	0.010	0.000	0.000	0.000	0.000
193	A	193	SER	0	0.010	-0.006	19.497	0.021	0.021	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.030	-0.008	19.009	0.022	0.022	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.009	0.009	19.224	0.011	0.011	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.019	-0.004	15.532	0.010	0.010	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.011	-0.034	14.517	0.032	0.032	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.034	-0.022	14.556	0.016	0.016	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.967	0.992	15.618	-0.149	-0.149	0.000	0.000	0.000	0.000
200	A	200	ASN	0	0.023	0.019	12.107	-0.030	-0.030	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.031	0.016	9.464	0.177	0.177	0.000	0.000	0.000	0.000
202	A	202	HIS	0	-0.062	-0.043	8.786	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.810	-0.882	5.829	0.098	0.098	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.016	-0.028	2.422	-0.957	-0.272	0.447	-0.186	-0.947	-0.001
205	A	205	TYR	0	0.009	-0.009	4.339	-0.348	-0.286	-0.001	-0.006	-0.055	0.000
206	A	206	SER	0	0.016	-0.015	7.362	-0.065	-0.065	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.040	-0.017	3.877	-0.660	-0.424	0.003	-0.090	-0.148	0.000
208	A	208	ASP	-1	-0.834	-0.918	6.110	-0.596	-0.596	0.000	0.000	0.000	0.000
209	A	209	ASN	0	0.041	0.016	8.435	0.167	0.167	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.005	0.011	9.934	0.092	0.092	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.014	0.000	8.617	0.090	0.090	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.019	-0.019	11.274	0.042	0.042	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.053	-0.022	13.909	0.039	0.039	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.084	0.059	12.887	0.026	0.026	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.981	0.976	13.613	0.241	0.241	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.022	0.014	11.300	0.054	0.054	0.000	0.000	0.000	0.000
217	A	217	HIS	0	0.045	0.043	12.218	0.029	0.029	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.010	-0.009	14.883	0.038	0.038	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.050	-0.016	14.926	0.027	0.027	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.045	0.031	13.328	0.024	0.024	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.983	0.992	16.134	0.119	0.119	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.014	-0.024	19.244	0.017	0.017	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.054	-0.027	15.352	0.016	0.016	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.015	-0.002	19.631	0.015	0.015	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.039	-0.019	22.171	0.010	0.010	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.042	-0.019	22.311	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.013	-0.008	20.513	0.006	0.006	0.000	0.000	0.000	0.000
228	A	228	TYR	0	-0.030	0.010	22.901	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.911	0.955	23.607	0.034	0.034	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.020	-0.010	22.112	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.827	-0.904	25.845	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	232	GLN	0	0.003	-0.022	22.849	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.074	0.041	24.398	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.021	-0.021	26.363	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	CYS	0	-0.055	-0.023	29.168	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.024	-0.002	25.184	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.002	-0.002	27.379	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.044	0.015	30.122	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	MET	0	-0.048	-0.003	30.635	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.021	0.018	28.802	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.008	0.000	30.794	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.001	0.022	33.571	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	TYR	0	-0.007	-0.003	28.937	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	ASN	0	0.033	0.012	31.279	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.032	0.019	33.123	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.017	0.008	35.708	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.051	-0.025	32.516	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	ASN	0	0.007	-0.003	34.487	0.003	0.003	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.009	0.010	36.933	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.012	-0.006	36.658	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.030	-0.015	34.978	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.048	0.026	37.746	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	PHE	0	0.007	-0.017	40.255	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.012	0.018	40.734	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	ILE	0	0.005	-0.001	40.417	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.001	0.011	43.904	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.019	-0.038	46.214	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	PHE	0	-0.034	-0.023	45.347	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.023	-0.017	47.837	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.048	-0.018	50.216	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.000	0.011	51.160	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.055	-0.041	53.476	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	GLY	0	-0.012	0.000	56.860	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.910	-0.942	56.900	0.013	0.013	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.016	-0.016	55.193	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.914	-0.945	55.478	0.015	0.015	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.063	-0.040	53.937	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	PHE	0	-0.018	0.006	47.427	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	PRO	0	0.038	0.033	49.574	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	TYR	0	-0.009	-0.031	46.901	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	TYR	0	0.033	0.017	45.074	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.028	0.024	40.522	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	SER	0	0.032	0.018	40.770	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	TYR	0	0.021	0.012	39.843	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.001	-0.001	39.884	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.015	-0.010	36.799	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	ALA	0	-0.005	-0.005	35.378	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.007	-0.003	35.527	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	ASN	0	0.017	0.011	33.326	0.005	0.005	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.025	-0.021	30.166	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.042	0.020	30.605	0.004	0.004	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.005	-0.022	31.135	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.058	-0.024	25.143	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	ILE	0	0.005	0.008	26.399	0.005	0.005	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.001	0.005	27.268	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	PHE	0	0.080	0.021	27.797	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.009	0.001	23.077	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	ARG	1	0.860	0.915	22.622	-0.050	-0.050	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.001	0.027	24.580	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	290	VAL	0	0.031	0.019	25.544	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.959	0.969	21.372	-0.040	-0.040	0.000	0.000	0.000	0.000
292	A	292	MET	0	-0.033	-0.005	23.933	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.034	-0.017	25.641	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	SER	0	-0.005	-0.011	24.164	0.004	0.004	0.000	0.000	0.000	0.000
295	A	295	ARG	1	0.822	0.890	19.675	-0.088	-0.088	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.925	0.982	24.750	-0.016	-0.016	0.000	0.000	0.000	0.000
297	A	297	ILE	0	0.005	0.001	26.975	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.002	0.012	26.387	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	TRP	0	-0.004	-0.002	26.908	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.010	0.005	29.089	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.050	0.035	32.200	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	302	ALA	0	0.013	-0.015	30.633	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	SER	0	-0.094	-0.054	32.328	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.011	0.004	33.773	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	MET	0	-0.023	-0.002	34.647	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	PRO	0	0.024	0.009	34.654	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	307	VAL	0	0.035	0.026	37.774	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.020	-0.007	40.038	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	309	SER	0	-0.033	-0.009	41.262	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	310	CYS	0	0.013	0.021	43.101	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	ALA	0	-0.010	-0.006	44.400	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.007	-0.002	45.649	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.014	-0.004	47.257	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	PHE	0	0.000	-0.014	48.847	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	315	ALA	0	-0.032	-0.010	50.132	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	316	MET	0	-0.024	-0.011	49.077	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	ALA	0	0.042	0.019	53.273	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.061	-0.022	55.491	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	319	ALA	0	-0.052	-0.032	56.092	0.000	0.000	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.828	-0.897	57.506	0.010	0.010	0.000	0.000	0.000	0.000
321	A	321	ILE	0	-0.013	-0.007	55.575	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	HIS	0	-0.006	-0.015	57.912	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	ASN	0	-0.062	-0.039	58.459	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.065	0.033	58.967	0.000	0.000	0.000	0.000	0.000	0.000
325	A	325	ALA	0	0.024	0.001	57.025	0.001	0.001	0.000	0.000	0.000	0.000
326	A	326	LEU	0	0.001	0.005	53.737	0.001	0.001	0.000	0.000	0.000	0.000
327	A	327	ILE	0	0.009	0.003	53.001	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	VAL	0	0.012	0.023	51.842	0.001	0.001	0.000	0.000	0.000	0.000
329	A	329	ALA	0	-0.012	-0.005	49.991	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	ALA	0	0.021	0.028	49.771	0.000	0.000	0.000	0.000	0.000	0.000
331	A	331	GLY	0	-0.007	-0.006	47.146	0.000	0.000	0.000	0.000	0.000	0.000
332	A	332	ILE	0	-0.002	-0.005	43.814	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	PHE	0	0.033	0.017	42.558	0.002	0.002	0.000	0.000	0.000	0.000
334	A	334	LEU	0	0.018	0.007	38.609	0.001	0.001	0.000	0.000	0.000	0.000
335	A	335	ASN	0	-0.014	-0.006	37.984	0.002	0.002	0.000	0.000	0.000	0.000
336	A	336	ILE	0	0.037	0.018	37.398	0.003	0.003	0.000	0.000	0.000	0.000
337	A	337	GLY	0	-0.022	0.005	34.043	0.003	0.003	0.000	0.000	0.000	0.000
338	A	338	THR	0	-0.064	-0.025	32.295	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.008	-0.013	28.895	0.003	0.003	0.000	0.000	0.000	0.000
340	A	340	LEU	0	-0.029	-0.007	24.508	0.003	0.003	0.000	0.000	0.000	0.000
341	A	341	PHE	0	-0.010	0.008	25.650	0.005	0.005	0.000	0.000	0.000	0.000
342	A	342	TRP	0	0.056	0.025	25.749	0.002	0.002	0.000	0.000	0.000	0.000
343	A	343	VAL	0	0.033	0.006	19.845	0.001	0.001	0.000	0.000	0.000	0.000
344	A	344	LEU	0	0.010	-0.001	21.389	0.003	0.003	0.000	0.000	0.000	0.000
345	A	345	GLN	0	-0.004	0.003	23.038	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	346	VAL	0	-0.005	0.011	20.887	-0.010	-0.010	0.000	0.000	0.000	0.000
347	A	347	ILE	0	0.005	0.017	16.758	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	348	MET	0	-0.024	-0.018	19.764	-0.013	-0.013	0.000	0.000	0.000	0.000
349	A	349	VAL	0	-0.038	-0.004	21.480	-0.011	-0.011	0.000	0.000	0.000	0.000
350	A	350	ALA	0	0.028	0.007	17.704	-0.011	-0.011	0.000	0.000	0.000	0.000
351	A	351	ASP	-1	-0.760	-0.872	17.807	0.035	0.035	0.000	0.000	0.000	0.000
352	A	352	THR	0	0.015	-0.003	18.376	-0.014	-0.014	0.000	0.000	0.000	0.000
353	A	353	VAL	0	-0.011	-0.007	16.954	-0.013	-0.013	0.000	0.000	0.000	0.000
354	A	354	ASP	-1	-0.848	-0.873	13.459	0.038	0.038	0.000	0.000	0.000	0.000
355	A	355	TYR	0	-0.069	-0.066	14.219	-0.030	-0.030	0.000	0.000	0.000	0.000
356	A	356	GLY	0	-0.001	0.007	16.471	-0.012	-0.012	0.000	0.000	0.000	0.000
357	A	357	GLU	-1	-0.806	-0.923	11.263	-0.395	-0.395	0.000	0.000	0.000	0.000
358	A	358	PHE	0	-0.047	-0.029	10.605	-0.057	-0.057	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.872	0.941	13.374	0.060	0.060	0.000	0.000	0.000	0.000
360	A	360	LEU	0	-0.045	-0.009	13.582	0.003	0.003	0.000	0.000	0.000	0.000
361	A	361	ASN	0	-0.071	-0.035	11.519	-0.032	-0.032	0.000	0.000	0.000	0.000
362	A	362	ILE	0	-0.034	0.002	8.999	-0.098	-0.098	0.000	0.000	0.000	0.000
363	A	363	ARG	1	0.718	0.835	6.747	0.131	0.131	0.000	0.000	0.000	0.000
364	A	364	CYS	0	-0.019	-0.010	6.293	0.089	0.089	0.000	0.000	0.000	0.000
365	A	365	GLU	-1	-0.793	-0.903	7.773	-0.167	-0.167	0.000	0.000	0.000	0.000
366	A	366	SER	0	-0.044	-0.030	10.670	0.008	0.008	0.000	0.000	0.000	0.000
367	A	367	ILE	0	0.028	0.023	14.579	0.002	0.002	0.000	0.000	0.000	0.000
368	A	368	ALA	0	0.034	0.004	18.136	0.013	0.013	0.000	0.000	0.000	0.000
369	A	369	TYR	0	-0.001	-0.022	16.685	0.001	0.001	0.000	0.000	0.000	0.000
370	A	370	SER	0	0.045	0.029	19.993	0.007	0.007	0.000	0.000	0.000	0.000
371	A	371	VAL	0	0.003	-0.014	22.231	0.002	0.002	0.000	0.000	0.000	0.000
372	A	372	GLN	0	-0.003	-0.017	24.557	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	373	THR	0	-0.020	-0.016	22.887	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	MET	0	0.028	0.040	25.729	0.000	0.000	0.000	0.000	0.000	0.000
375	A	375	VAL	0	0.007	-0.002	28.245	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	376	VAL	0	-0.055	-0.039	28.618	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	377	LYS	1	0.863	0.958	27.465	-0.042	-0.042	0.000	0.000	0.000	0.000
378	A	378	GLY	0	0.017	0.013	32.349	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	379	GLY	0	0.006	-0.009	34.179	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	380	SER	0	-0.019	-0.013	36.123	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	381	ALA	0	0.003	0.002	38.225	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	382	PHE	0	-0.011	-0.008	39.919	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	383	ALA	0	0.005	-0.012	41.414	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.004	0.006	43.147	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	PHE	0	-0.003	0.008	45.673	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	386	PHE	0	0.000	-0.004	43.805	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	ILE	0	0.041	0.012	46.267	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	ALA	0	0.023	0.014	48.544	0.000	0.000	0.000	0.000	0.000	0.000
389	A	389	LEU	0	-0.029	0.000	47.207	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	390	VAL	0	-0.033	-0.032	46.777	0.000	0.000	0.000	0.000	0.000	0.000
391	A	391	LEU	0	-0.017	-0.011	49.928	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	GLY	0	-0.011	0.008	53.289	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	LEU	0	-0.041	-0.045	53.910	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	ILE	0	-0.050	-0.007	49.442	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	GLY	0	0.028	0.018	52.751	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	TYR	0	-0.009	0.012	54.328	0.000	0.000	0.000	0.000	0.000	0.000
397	A	397	THR	0	0.003	-0.015	57.622	0.000	0.000	0.000	0.000	0.000	0.000
398	A	398	PRO	0	-0.029	-0.021	60.832	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	ASN	0	0.039	0.020	63.898	0.000	0.000	0.000	0.000	0.000	0.000
400	A	400	VAL	0	0.003	0.008	64.962	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	ALA	0	-0.019	-0.005	62.308	0.000	0.000	0.000	0.000	0.000	0.000
402	A	402	GLN	0	-0.028	-0.012	62.256	0.000	0.000	0.000	0.000	0.000	0.000
403	A	403	SER	0	0.007	-0.006	63.464	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	ALA	0	-0.034	0.000	63.249	0.000	0.000	0.000	0.000	0.000	0.000
405	A	405	GLN	0	0.007	-0.003	58.861	0.001	0.001	0.000	0.000	0.000	0.000
406	A	406	THR	0	0.005	0.009	58.410	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	LEU	0	0.076	0.033	55.667	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	GLN	0	-0.010	-0.006	53.936	0.001	0.001	0.000	0.000	0.000	0.000
409	A	409	GLY	0	0.041	0.022	53.237	0.000	0.000	0.000	0.000	0.000	0.000
410	A	410	MET	0	0.007	-0.007	52.422	0.000	0.000	0.000	0.000	0.000	0.000
411	A	411	GLN	0	0.012	0.010	47.957	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	PHE	0	0.038	0.009	48.454	0.001	0.001	0.000	0.000	0.000	0.000
413	A	413	ILE	0	-0.010	-0.003	48.521	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	MET	0	-0.022	-0.011	45.953	0.000	0.000	0.000	0.000	0.000	0.000
415	A	415	ILE	0	0.014	-0.006	43.897	0.001	0.001	0.000	0.000	0.000	0.000
416	A	416	VAL	0	-0.003	-0.006	43.983	0.001	0.001	0.000	0.000	0.000	0.000
417	A	417	LEU	0	-0.003	0.015	42.074	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	PRO	0	0.022	-0.006	39.086	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	VAL	0	-0.012	0.000	40.087	0.000	0.000	0.000	0.000	0.000	0.000
420	A	420	LEU	0	-0.001	-0.005	41.851	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	421	PHE	0	-0.005	0.009	37.875	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	422	PHE	0	-0.012	-0.030	34.219	0.000	0.000	0.000	0.000	0.000	0.000
423	A	423	MET	0	-0.004	0.011	38.018	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	MET	0	-0.011	0.002	35.198	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	425	THR	0	0.024	-0.011	32.516	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	426	LEU	0	0.028	0.023	34.278	0.000	0.000	0.000	0.000	0.000	0.000
427	A	427	VAL	0	0.011	0.005	36.362	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	428	LEU	0	0.004	0.005	33.600	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	429	TYR	0	0.041	0.010	26.223	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	430	PHE	0	-0.031	-0.018	32.516	0.000	0.000	0.000	0.000	0.000	0.000
431	A	431	ARG	1	0.888	0.954	35.117	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	432	TYR	0	0.049	0.012	36.799	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	433	TYR	0	0.017	0.014	36.811	0.000	0.000	0.000	0.000	0.000	0.000
434	A	434	ARG	1	0.868	0.936	31.935	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	435	LEU	0	0.043	0.024	26.980	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	436	ASN	0	0.029	0.013	26.872	0.002	0.002	0.000	0.000	0.000	0.000
437	A	437	GLY	0	-0.002	-0.005	25.785	0.004	0.004	0.000	0.000	0.000	0.000
438	A	438	ASP	-1	-0.795	-0.884	24.206	-0.009	-0.009	0.000	0.000	0.000	0.000
439	A	439	MET	0	0.027	0.010	20.109	0.004	0.004	0.000	0.000	0.000	0.000
440	A	440	LEU	0	-0.022	-0.020	21.338	0.008	0.008	0.000	0.000	0.000	0.000
441	A	441	ARG	1	0.912	0.952	23.945	-0.005	-0.005	0.000	0.000	0.000	0.000
442	A	442	LYS	1	0.889	0.978	15.894	-0.026	-0.026	0.000	0.000	0.000	0.000
443	A	443	ILE	0	0.043	0.019	18.886	0.000	0.000	0.000	0.000	0.000	0.000
444	A	444	GLN	0	0.052	0.030	20.941	0.000	0.000	0.000	0.000	0.000	0.000
445	A	445	ILE	0	-0.021	-0.029	23.185	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	446	HIS	0	0.002	0.007	18.897	-0.004	-0.004	0.000	0.000	0.000	0.000
447	A	447	LEU	0	-0.020	0.012	22.862	0.001	0.001	0.000	0.000	0.000	0.000
448	A	448	LEU	0	-0.014	0.003	26.135	-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:1:MET)