FMO DATABASE

FMODB ID: 94M12

Calculation Name: 4LDS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LDS

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-06-22

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	421
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7171383.601029
FMO2-HF: Nuclear repulsion	7014006.514351
FMO2-HF: Total energy	-157377.086678
FMO2-MP2: Total energy	-157839.743942

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:7:LEU)

Summations of interaction energy for fragment #1(A:7:LEU)

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.
-3.936	0.152	2.884	-1.836	-5.135	0

Interaction energy analysis for fragmet #1(A:7:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.008

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	9	PHE	0	0.047	0.005	3.848	-2.425	-1.088	-0.009	-0.561	-0.767	0.001
4	A	10	ILE	0	0.005	0.008	2.391	-1.849	-0.532	2.345	-0.854	-2.808	0.000
5	A	11	LEU	0	0.053	0.019	2.434	-1.128	0.213	0.549	-0.414	-1.475	-0.001
6	A	12	GLY	0	0.013	0.009	4.840	0.280	0.373	-0.001	-0.007	-0.085	0.000
7	A	13	ALA	0	-0.003	0.006	7.506	0.066	0.066	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.021	-0.008	6.076	0.031	0.031	0.000	0.000	0.000	0.000
9	A	15	GLY	0	0.029	0.010	8.731	0.042	0.042	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.017	0.007	11.234	0.048	0.048	0.000	0.000	0.000	0.000
11	A	17	LEU	0	-0.067	-0.026	10.612	0.021	0.021	0.000	0.000	0.000	0.000
12	A	18	LEU	0	0.025	0.016	12.624	0.019	0.019	0.000	0.000	0.000	0.000
13	A	19	TYR	0	-0.025	-0.013	14.498	0.034	0.034	0.000	0.000	0.000	0.000
14	A	20	GLY	0	0.029	0.002	16.739	0.011	0.011	0.000	0.000	0.000	0.000
15	A	21	TYR	0	-0.023	-0.024	16.496	0.013	0.013	0.000	0.000	0.000	0.000
16	A	22	ASP	-1	-0.741	-0.894	18.351	-0.109	-0.109	0.000	0.000	0.000	0.000
17	A	23	ASN	0	0.003	-0.012	21.000	0.007	0.007	0.000	0.000	0.000	0.000
18	A	24	GLY	0	0.020	0.000	21.766	0.006	0.006	0.000	0.000	0.000	0.000
19	A	25	VAL	0	-0.008	0.009	20.953	0.004	0.004	0.000	0.000	0.000	0.000
20	A	26	ILE	0	-0.008	-0.018	23.389	0.004	0.004	0.000	0.000	0.000	0.000
21	A	27	SER	0	-0.002	0.003	25.466	0.009	0.009	0.000	0.000	0.000	0.000
22	A	28	GLY	0	0.033	0.000	25.761	0.005	0.005	0.000	0.000	0.000	0.000
23	A	29	ALA	0	0.015	0.017	27.096	0.003	0.003	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.044	-0.034	29.154	0.004	0.004	0.000	0.000	0.000	0.000
25	A	31	LEU	0	-0.044	-0.002	29.169	0.006	0.006	0.000	0.000	0.000	0.000
26	A	32	PHE	0	-0.011	-0.010	29.027	0.004	0.004	0.000	0.000	0.000	0.000
27	A	33	ILE	0	0.018	0.022	32.758	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	34	HIS	0	-0.014	-0.022	34.795	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	35	LYS	1	0.801	0.895	34.492	0.078	0.078	0.000	0.000	0.000	0.000
30	A	36	ASP	-1	-0.872	-0.944	32.526	-0.083	-0.083	0.000	0.000	0.000	0.000
31	A	37	ILE	0	-0.097	-0.046	35.983	0.000	0.000	0.000	0.000	0.000	0.000
32	A	38	PRO	0	0.022	0.020	37.239	0.001	0.001	0.000	0.000	0.000	0.000
33	A	39	LEU	0	-0.061	-0.022	39.102	0.002	0.002	0.000	0.000	0.000	0.000
34	A	40	ASN	0	0.050	-0.003	41.606	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	41	SER	0	0.056	0.001	38.840	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	42	THR	0	-0.016	-0.013	38.659	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	43	THR	0	-0.044	-0.019	38.900	0.001	0.001	0.000	0.000	0.000	0.000
38	A	44	GLU	-1	-0.712	-0.854	34.906	-0.049	-0.049	0.000	0.000	0.000	0.000
39	A	45	GLY	0	0.045	0.035	34.577	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	46	ILE	0	-0.047	-0.008	35.245	0.000	0.000	0.000	0.000	0.000	0.000
41	A	47	VAL	0	0.064	0.042	31.807	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	48	VAL	0	-0.011	0.009	28.914	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	49	SER	0	-0.007	-0.034	30.571	0.003	0.003	0.000	0.000	0.000	0.000
44	A	50	SER	0	-0.026	-0.033	32.041	0.002	0.002	0.000	0.000	0.000	0.000
45	A	51	MET	0	-0.064	-0.035	24.978	0.001	0.001	0.000	0.000	0.000	0.000
46	A	52	LEU	0	0.020	-0.006	26.777	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	53	ILE	0	-0.002	0.012	29.032	0.006	0.006	0.000	0.000	0.000	0.000
48	A	54	GLY	0	-0.022	-0.008	28.264	0.003	0.003	0.000	0.000	0.000	0.000
49	A	55	ALA	0	-0.017	-0.008	25.531	0.001	0.001	0.000	0.000	0.000	0.000
50	A	56	ILE	0	0.017	0.011	26.642	0.006	0.006	0.000	0.000	0.000	0.000
51	A	57	VAL	0	-0.036	-0.020	29.266	0.005	0.005	0.000	0.000	0.000	0.000
52	A	58	GLY	0	-0.008	-0.002	25.918	0.003	0.003	0.000	0.000	0.000	0.000
53	A	59	ALA	0	0.046	0.047	24.812	0.001	0.001	0.000	0.000	0.000	0.000
54	A	60	GLY	0	-0.008	0.006	25.865	0.010	0.010	0.000	0.000	0.000	0.000
55	A	61	SER	0	-0.073	-0.044	28.262	0.008	0.008	0.000	0.000	0.000	0.000
56	A	62	SER	0	0.041	0.008	23.103	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	63	GLY	0	0.007	0.003	24.852	0.002	0.002	0.000	0.000	0.000	0.000
58	A	64	PRO	0	0.052	0.019	26.004	0.003	0.003	0.000	0.000	0.000	0.000
59	A	65	LEU	0	-0.020	-0.004	26.574	0.001	0.001	0.000	0.000	0.000	0.000
60	A	66	ALA	0	-0.024	-0.013	22.965	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	67	ASP	-1	-0.876	-0.932	24.861	0.063	0.063	0.000	0.000	0.000	0.000
62	A	68	LYS	1	0.882	0.965	27.541	0.006	0.006	0.000	0.000	0.000	0.000
63	A	69	LEU	0	-0.064	-0.049	26.081	0.000	0.000	0.000	0.000	0.000	0.000
64	A	70	GLY	0	0.044	0.037	23.317	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	71	ARG	1	0.890	0.912	19.006	-0.102	-0.102	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.872	0.943	14.978	0.060	0.060	0.000	0.000	0.000	0.000
67	A	73	ARG	1	0.903	0.930	17.147	0.003	0.003	0.000	0.000	0.000	0.000
68	A	74	LEU	0	0.019	0.032	19.658	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	75	VAL	0	0.056	0.019	13.896	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	76	MET	0	-0.018	0.002	14.302	-0.049	-0.049	0.000	0.000	0.000	0.000
71	A	77	LEU	0	-0.017	-0.003	16.234	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	78	ILE	0	0.003	0.008	17.506	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	79	ALA	0	0.007	0.011	14.166	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	80	ILE	0	0.027	0.000	16.142	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	81	VAL	0	-0.036	-0.017	18.861	0.007	0.007	0.000	0.000	0.000	0.000
76	A	82	PHE	0	-0.003	-0.007	16.956	0.005	0.005	0.000	0.000	0.000	0.000
77	A	83	ILE	0	0.013	0.025	18.167	0.003	0.003	0.000	0.000	0.000	0.000
78	A	84	ILE	0	-0.035	-0.024	19.563	0.011	0.011	0.000	0.000	0.000	0.000
79	A	85	GLY	0	0.036	0.005	22.788	0.007	0.007	0.000	0.000	0.000	0.000
80	A	86	ALA	0	0.015	0.001	20.355	0.009	0.009	0.000	0.000	0.000	0.000
81	A	87	LEU	0	0.031	0.002	21.489	0.003	0.003	0.000	0.000	0.000	0.000
82	A	88	ILE	0	-0.079	-0.023	23.516	0.011	0.011	0.000	0.000	0.000	0.000
83	A	89	LEU	0	-0.085	-0.027	24.990	0.010	0.010	0.000	0.000	0.000	0.000
84	A	90	ALA	0	0.012	0.007	24.136	0.001	0.001	0.000	0.000	0.000	0.000
85	A	91	ALA	0	-0.050	-0.021	26.185	0.000	0.000	0.000	0.000	0.000	0.000
86	A	92	SER	0	0.043	-0.009	29.902	0.001	0.001	0.000	0.000	0.000	0.000
87	A	93	THR	0	-0.009	0.003	33.256	0.001	0.001	0.000	0.000	0.000	0.000
88	A	94	ASN	0	0.042	0.014	36.970	0.002	0.002	0.000	0.000	0.000	0.000
89	A	95	LEU	0	0.061	0.019	36.299	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	96	ALA	0	0.012	0.020	35.958	0.000	0.000	0.000	0.000	0.000	0.000
91	A	97	LEU	0	0.004	0.003	31.550	0.001	0.001	0.000	0.000	0.000	0.000
92	A	98	LEU	0	0.042	0.032	30.723	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	99	ILE	0	0.031	0.015	31.604	0.000	0.000	0.000	0.000	0.000	0.000
94	A	100	ILE	0	0.005	-0.022	31.075	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	101	GLY	0	0.048	0.030	28.624	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	102	ARG	1	0.839	0.921	24.344	0.088	0.088	0.000	0.000	0.000	0.000
97	A	103	LEU	0	-0.008	0.021	27.423	0.001	0.001	0.000	0.000	0.000	0.000
98	A	104	ILE	0	-0.016	-0.008	24.648	0.002	0.002	0.000	0.000	0.000	0.000
99	A	105	ILE	0	0.022	0.009	20.804	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	106	GLY	0	0.021	0.018	22.724	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	107	LEU	0	-0.083	-0.041	23.996	0.004	0.004	0.000	0.000	0.000	0.000
102	A	108	ALA	0	-0.013	-0.001	19.759	0.008	0.008	0.000	0.000	0.000	0.000
103	A	109	VAL	0	0.047	0.023	19.738	0.003	0.003	0.000	0.000	0.000	0.000
104	A	110	GLY	0	-0.018	-0.010	20.544	0.012	0.012	0.000	0.000	0.000	0.000
105	A	111	GLY	0	0.048	0.008	20.698	0.015	0.015	0.000	0.000	0.000	0.000
106	A	112	SER	0	-0.046	-0.029	15.642	0.018	0.018	0.000	0.000	0.000	0.000
107	A	113	MET	0	-0.053	-0.014	17.969	0.025	0.025	0.000	0.000	0.000	0.000
108	A	114	SER	0	-0.056	-0.030	20.054	0.023	0.023	0.000	0.000	0.000	0.000
109	A	115	THR	0	-0.012	-0.010	18.138	0.021	0.021	0.000	0.000	0.000	0.000
110	A	116	VAL	0	-0.001	0.001	12.884	0.029	0.029	0.000	0.000	0.000	0.000
111	A	117	PRO	0	0.042	0.012	14.598	0.044	0.044	0.000	0.000	0.000	0.000
112	A	118	VAL	0	-0.002	-0.009	15.937	0.053	0.053	0.000	0.000	0.000	0.000
113	A	119	TYR	0	0.007	0.005	12.339	0.029	0.029	0.000	0.000	0.000	0.000
114	A	120	LEU	0	-0.031	-0.021	10.478	0.044	0.044	0.000	0.000	0.000	0.000
115	A	121	SER	0	-0.031	-0.009	13.318	0.078	0.078	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.817	-0.890	16.540	0.146	0.146	0.000	0.000	0.000	0.000
117	A	123	MET	0	-0.010	-0.023	10.451	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	124	ALA	0	-0.008	0.017	11.444	0.141	0.141	0.000	0.000	0.000	0.000
119	A	125	PRO	0	0.030	0.024	13.248	-0.089	-0.089	0.000	0.000	0.000	0.000
120	A	126	THR	0	-0.088	-0.048	16.089	0.017	0.017	0.000	0.000	0.000	0.000
121	A	127	GLU	-1	-0.797	-0.908	17.127	0.361	0.361	0.000	0.000	0.000	0.000
122	A	128	TYR	0	0.012	0.018	11.221	0.110	0.110	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.888	0.944	14.223	-0.319	-0.319	0.000	0.000	0.000	0.000
124	A	130	GLY	0	0.045	0.034	15.203	-0.058	-0.058	0.000	0.000	0.000	0.000
125	A	131	SER	0	0.084	0.023	16.094	0.013	0.013	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.030	0.042	10.764	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	133	GLY	0	0.049	0.017	12.158	0.010	0.010	0.000	0.000	0.000	0.000
128	A	134	SER	0	-0.105	-0.073	14.303	-0.069	-0.069	0.000	0.000	0.000	0.000
129	A	135	LEU	0	0.058	0.033	9.135	-0.031	-0.031	0.000	0.000	0.000	0.000
130	A	136	ASN	0	-0.044	-0.032	11.282	-0.103	-0.103	0.000	0.000	0.000	0.000
131	A	137	GLN	0	0.005	0.000	12.218	-0.057	-0.057	0.000	0.000	0.000	0.000
132	A	138	LEU	0	0.011	0.008	13.298	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	139	MET	0	0.005	0.002	7.196	-0.056	-0.056	0.000	0.000	0.000	0.000
134	A	140	ILE	0	0.009	0.015	12.179	-0.061	-0.061	0.000	0.000	0.000	0.000
135	A	141	THR	0	-0.027	-0.004	15.002	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	142	ILE	0	0.038	0.009	11.880	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	143	GLY	0	0.022	-0.007	14.662	-0.030	-0.030	0.000	0.000	0.000	0.000
138	A	144	ILE	0	-0.034	0.001	15.246	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	145	LEU	0	-0.072	-0.011	17.911	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	146	ALA	0	0.047	-0.010	15.561	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	147	ALA	0	0.011	0.037	17.545	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	148	TYR	0	-0.065	-0.056	19.228	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	149	LEU	0	-0.028	0.005	18.590	0.005	0.005	0.000	0.000	0.000	0.000
144	A	150	VAL	0	0.002	-0.013	17.369	0.001	0.001	0.000	0.000	0.000	0.000
145	A	151	ASN	0	-0.074	-0.020	20.797	0.003	0.003	0.000	0.000	0.000	0.000
146	A	152	TYR	0	0.029	-0.001	23.461	0.005	0.005	0.000	0.000	0.000	0.000
147	A	153	ALA	0	-0.011	0.008	22.352	0.005	0.005	0.000	0.000	0.000	0.000
148	A	154	PHE	0	-0.068	-0.037	20.183	0.000	0.000	0.000	0.000	0.000	0.000
149	A	155	ALA	0	0.015	0.002	25.281	0.007	0.007	0.000	0.000	0.000	0.000
150	A	156	ASP	-1	-0.809	-0.886	28.440	-0.080	-0.080	0.000	0.000	0.000	0.000
151	A	157	ILE	0	0.024	0.009	28.501	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.832	-0.921	28.623	-0.102	-0.102	0.000	0.000	0.000	0.000
153	A	159	GLY	0	-0.014	-0.012	26.225	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	160	TRP	0	0.049	0.022	24.097	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.823	0.922	24.217	0.097	0.097	0.000	0.000	0.000	0.000
156	A	162	TRP	0	-0.009	-0.004	21.474	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	163	MET	0	-0.063	-0.026	20.318	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	164	LEU	0	0.048	0.039	20.349	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	165	GLY	0	0.014	0.012	20.810	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	166	LEU	0	-0.052	-0.042	16.685	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	167	ALA	0	0.040	0.036	16.528	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	168	VAL	0	-0.026	-0.012	16.790	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	169	VAL	0	-0.013	0.022	12.389	-0.034	-0.034	0.000	0.000	0.000	0.000
164	A	170	PRO	0	0.019	0.005	11.275	-0.067	-0.067	0.000	0.000	0.000	0.000
165	A	171	SER	0	-0.044	-0.045	11.907	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	172	VAL	0	0.043	0.000	12.812	0.012	0.012	0.000	0.000	0.000	0.000
167	A	173	ILE	0	-0.007	0.012	7.461	-0.046	-0.046	0.000	0.000	0.000	0.000
168	A	174	LEU	0	0.050	0.053	8.189	-0.147	-0.147	0.000	0.000	0.000	0.000
169	A	175	LEU	0	0.008	0.007	9.554	0.019	0.019	0.000	0.000	0.000	0.000
170	A	176	VAL	0	0.007	-0.015	7.222	0.018	0.018	0.000	0.000	0.000	0.000
171	A	177	GLY	0	-0.053	-0.024	6.310	-0.105	-0.105	0.000	0.000	0.000	0.000
172	A	178	ILE	0	-0.090	-0.074	7.297	0.133	0.133	0.000	0.000	0.000	0.000
173	A	179	TYR	0	0.008	0.003	10.026	0.082	0.082	0.000	0.000	0.000	0.000
174	A	180	PHE	0	-0.048	-0.018	5.074	0.100	0.100	0.000	0.000	0.000	0.000
175	A	181	MET	0	-0.070	-0.005	8.028	0.125	0.125	0.000	0.000	0.000	0.000
176	A	182	PRO	0	0.045	0.024	11.740	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	183	GLU	-1	-0.855	-0.932	14.803	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	184	SER	0	-0.055	-0.011	16.727	0.023	0.023	0.000	0.000	0.000	0.000
179	A	185	PRO	0	0.101	0.033	15.308	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	186	ARG	1	0.906	0.926	17.260	-0.314	-0.314	0.000	0.000	0.000	0.000
181	A	187	TRP	0	-0.004	0.004	20.526	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	188	LEU	0	-0.048	-0.022	19.678	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	189	LEU	0	-0.034	-0.040	22.159	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	190	GLU	-1	-0.956	-0.969	24.317	0.093	0.093	0.000	0.000	0.000	0.000
185	A	191	ASN	0	-0.048	-0.019	26.184	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	192	ARG	1	0.938	0.970	27.879	-0.068	-0.068	0.000	0.000	0.000	0.000
187	A	193	ASN	0	0.001	0.005	25.319	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	194	GLU	-1	-0.885	-0.960	24.094	0.151	0.151	0.000	0.000	0.000	0.000
189	A	195	GLU	-1	-0.865	-0.896	23.575	0.097	0.097	0.000	0.000	0.000	0.000
190	A	196	ALA	0	-0.023	-0.032	19.692	0.020	0.020	0.000	0.000	0.000	0.000
191	A	197	ALA	0	0.005	0.001	19.199	0.028	0.028	0.000	0.000	0.000	0.000
192	A	198	ARG	1	0.925	0.970	19.596	-0.120	-0.120	0.000	0.000	0.000	0.000
193	A	199	GLN	0	0.025	-0.008	20.007	0.027	0.027	0.000	0.000	0.000	0.000
194	A	200	VAL	0	0.010	0.018	14.159	0.024	0.024	0.000	0.000	0.000	0.000
195	A	201	MET	0	-0.021	-0.020	15.284	0.091	0.091	0.000	0.000	0.000	0.000
196	A	202	LYS	1	0.738	0.856	17.035	-0.200	-0.200	0.000	0.000	0.000	0.000
197	A	203	ILE	0	-0.049	-0.019	12.160	0.029	0.029	0.000	0.000	0.000	0.000
198	A	204	THR	0	-0.078	-0.037	10.751	0.082	0.082	0.000	0.000	0.000	0.000
199	A	205	TYR	0	-0.001	-0.033	9.659	0.261	0.261	0.000	0.000	0.000	0.000
200	A	206	ASP	-1	-0.899	-0.922	14.288	0.396	0.396	0.000	0.000	0.000	0.000
201	A	207	ASP	-1	-0.757	-0.873	17.090	0.216	0.216	0.000	0.000	0.000	0.000
202	A	208	SER	0	-0.059	-0.021	20.229	-0.037	-0.037	0.000	0.000	0.000	0.000
203	A	209	GLU	-1	-0.837	-0.930	20.394	0.254	0.254	0.000	0.000	0.000	0.000
204	A	210	ILE	0	-0.057	-0.014	18.170	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	211	ASP	-1	-0.774	-0.864	21.396	0.160	0.160	0.000	0.000	0.000	0.000
206	A	212	LYS	1	0.817	0.883	22.943	-0.300	-0.300	0.000	0.000	0.000	0.000
207	A	213	GLU	-1	-0.783	-0.889	19.793	0.319	0.319	0.000	0.000	0.000	0.000
208	A	214	LEU	0	-0.076	-0.033	22.326	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	215	LYS	1	0.820	0.893	23.767	-0.195	-0.195	0.000	0.000	0.000	0.000
210	A	216	GLU	-1	-0.852	-0.916	24.383	0.210	0.210	0.000	0.000	0.000	0.000
211	A	217	MET	0	-0.040	-0.008	21.778	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	218	LYS	1	0.912	0.967	24.915	-0.124	-0.124	0.000	0.000	0.000	0.000
213	A	219	GLU	-1	-0.878	-0.926	27.740	0.117	0.117	0.000	0.000	0.000	0.000
214	A	220	ILE	0	-0.033	-0.038	24.568	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	221	ASN	0	-0.001	0.002	25.181	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	222	ALA	0	0.038	0.030	28.923	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	223	ILE	0	-0.028	-0.025	31.830	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	224	SER	0	-0.049	0.005	30.060	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	225	GLU	-1	-0.875	-0.954	32.006	0.078	0.078	0.000	0.000	0.000	0.000
220	A	226	SER	0	-0.091	-0.030	34.284	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	227	THR	0	-0.095	-0.074	34.408	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	228	TRP	0	0.069	0.016	29.491	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	229	THR	0	-0.016	-0.011	35.759	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	230	VAL	0	-0.037	-0.013	39.630	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	231	ILE	0	-0.009	0.001	35.491	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	232	LYS	1	0.969	0.973	37.406	-0.033	-0.033	0.000	0.000	0.000	0.000
227	A	233	SER	0	0.038	0.030	39.779	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	234	PRO	0	0.042	-0.003	42.392	0.002	0.002	0.000	0.000	0.000	0.000
229	A	235	TRP	0	0.044	0.032	42.073	0.000	0.000	0.000	0.000	0.000	0.000
230	A	236	LEU	0	0.035	0.035	38.069	0.001	0.001	0.000	0.000	0.000	0.000
231	A	237	GLY	0	0.066	0.028	38.973	0.001	0.001	0.000	0.000	0.000	0.000
232	A	238	ARG	1	0.888	0.942	40.584	-0.033	-0.033	0.000	0.000	0.000	0.000
233	A	239	ILE	0	0.009	-0.001	36.564	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	240	LEU	0	0.033	0.032	33.768	0.002	0.002	0.000	0.000	0.000	0.000
235	A	241	ILE	0	0.016	0.008	36.433	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	242	VAL	0	-0.007	-0.015	38.192	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	243	GLY	0	0.071	0.035	34.197	0.001	0.001	0.000	0.000	0.000	0.000
238	A	244	CYS	0	-0.049	-0.013	33.176	0.000	0.000	0.000	0.000	0.000	0.000
239	A	245	ILE	0	-0.015	0.000	35.118	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	246	PHE	0	-0.015	-0.017	28.607	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	247	ALA	0	0.009	0.014	31.370	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	248	ILE	0	-0.009	0.006	32.177	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	249	PHE	0	-0.057	-0.038	35.089	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	250	GLN	0	0.000	0.001	27.620	0.005	0.005	0.000	0.000	0.000	0.000
245	A	251	GLN	0	-0.003	-0.005	27.511	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	252	PHE	0	-0.016	-0.007	32.211	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	253	ILE	0	-0.023	0.007	34.408	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	254	GLY	0	0.055	0.016	30.810	0.004	0.004	0.000	0.000	0.000	0.000
249	A	255	ILE	0	0.005	-0.004	25.652	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	256	ASN	0	0.003	-0.002	25.446	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	257	ALA	0	0.040	0.033	28.517	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	258	VAL	0	-0.054	-0.047	31.082	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	259	ILE	0	0.029	0.055	23.710	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	260	PHE	0	0.075	0.020	27.615	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	261	TYR	0	0.007	0.000	28.923	0.000	0.000	0.000	0.000	0.000	0.000
256	A	262	SER	0	-0.038	-0.019	29.734	0.003	0.003	0.000	0.000	0.000	0.000
257	A	263	SER	0	0.089	0.037	28.622	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	264	SER	0	-0.099	-0.040	30.564	0.001	0.001	0.000	0.000	0.000	0.000
259	A	265	ILE	0	-0.017	-0.009	34.004	0.001	0.001	0.000	0.000	0.000	0.000
260	A	266	PHE	0	0.027	0.005	29.841	0.003	0.003	0.000	0.000	0.000	0.000
261	A	267	ALA	0	0.002	0.031	33.624	0.000	0.000	0.000	0.000	0.000	0.000
262	A	268	LYS	1	0.883	0.942	35.448	0.039	0.039	0.000	0.000	0.000	0.000
263	A	269	ALA	0	-0.041	-0.023	37.552	0.003	0.003	0.000	0.000	0.000	0.000
264	A	270	GLY	0	-0.089	-0.060	36.920	0.001	0.001	0.000	0.000	0.000	0.000
265	A	271	LEU	0	-0.084	-0.019	37.871	0.000	0.000	0.000	0.000	0.000	0.000
266	A	272	GLY	0	0.066	0.045	37.257	0.000	0.000	0.000	0.000	0.000	0.000
267	A	273	GLU	-1	-0.841	-0.953	31.858	-0.058	-0.058	0.000	0.000	0.000	0.000
268	A	274	ALA	0	-0.019	0.027	31.587	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	275	ALA	0	0.022	-0.015	31.274	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	276	SER	0	0.030	0.028	29.964	0.002	0.002	0.000	0.000	0.000	0.000
271	A	277	ILE	0	-0.037	0.007	25.075	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	278	LEU	0	-0.010	-0.023	26.798	0.001	0.001	0.000	0.000	0.000	0.000
273	A	279	GLY	0	0.038	0.007	28.748	0.005	0.005	0.000	0.000	0.000	0.000
274	A	280	SER	0	-0.003	0.000	27.062	0.002	0.002	0.000	0.000	0.000	0.000
275	A	281	VAL	0	0.038	0.039	22.100	0.002	0.002	0.000	0.000	0.000	0.000
276	A	282	GLY	0	0.038	0.022	24.006	0.004	0.004	0.000	0.000	0.000	0.000
277	A	283	ILE	0	0.027	0.031	25.723	0.008	0.008	0.000	0.000	0.000	0.000
278	A	284	GLY	0	0.030	0.012	23.208	0.008	0.008	0.000	0.000	0.000	0.000
279	A	285	THR	0	-0.081	-0.055	20.700	0.006	0.006	0.000	0.000	0.000	0.000
280	A	286	ILE	0	0.001	0.004	22.494	0.012	0.012	0.000	0.000	0.000	0.000
281	A	287	ASN	0	-0.048	-0.043	20.741	0.021	0.021	0.000	0.000	0.000	0.000
282	A	288	VAL	0	0.027	0.017	17.829	0.012	0.012	0.000	0.000	0.000	0.000
283	A	289	LEU	0	-0.009	0.019	20.587	0.019	0.019	0.000	0.000	0.000	0.000
284	A	290	VAL	0	-0.016	-0.009	22.850	0.015	0.015	0.000	0.000	0.000	0.000
285	A	291	THR	0	-0.025	-0.020	19.736	0.009	0.009	0.000	0.000	0.000	0.000
286	A	292	ILE	0	0.027	0.005	17.564	0.022	0.022	0.000	0.000	0.000	0.000
287	A	293	VAL	0	-0.056	-0.035	20.387	0.018	0.018	0.000	0.000	0.000	0.000
288	A	294	ALA	0	0.035	0.014	21.678	0.006	0.006	0.000	0.000	0.000	0.000
289	A	295	ILE	0	-0.054	-0.008	16.946	0.013	0.013	0.000	0.000	0.000	0.000
290	A	296	PHE	0	-0.029	-0.017	20.108	0.015	0.015	0.000	0.000	0.000	0.000
291	A	297	VAL	0	-0.097	-0.041	23.256	0.001	0.001	0.000	0.000	0.000	0.000
292	A	298	VAL	0	0.014	0.025	22.649	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	299	ASP	-1	-0.847	-0.922	25.349	0.152	0.152	0.000	0.000	0.000	0.000
294	A	300	LYS	1	0.909	0.956	28.011	-0.090	-0.090	0.000	0.000	0.000	0.000
295	A	301	ILE	0	-0.030	-0.025	31.048	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	302	ASP	-1	-0.787	-0.894	32.688	0.063	0.063	0.000	0.000	0.000	0.000
297	A	303	ARG	1	0.850	0.915	26.759	-0.119	-0.119	0.000	0.000	0.000	0.000
298	A	304	LYS	1	0.873	0.934	31.974	-0.054	-0.054	0.000	0.000	0.000	0.000
299	A	305	LYS	1	0.880	0.900	35.336	-0.059	-0.059	0.000	0.000	0.000	0.000
300	A	306	LEU	0	0.053	0.033	30.973	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	307	LEU	0	0.022	0.060	30.830	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	308	VAL	0	-0.027	-0.021	34.078	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	309	GLY	0	0.024	-0.004	37.046	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	310	GLY	0	0.039	0.026	33.838	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	311	ASN	0	0.038	-0.009	34.640	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	312	ILE	0	0.000	0.008	36.723	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	313	GLY	0	-0.001	-0.006	37.092	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	314	MET	0	-0.018	0.009	32.664	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	315	ILE	0	-0.002	-0.018	36.700	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	316	ALA	0	-0.022	-0.004	39.409	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	317	SER	0	-0.054	-0.033	36.901	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	318	LEU	0	-0.064	0.005	37.035	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	319	LEU	0	0.096	0.018	40.246	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	320	ILE	0	-0.069	-0.003	40.586	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	321	MET	0	0.006	-0.001	36.617	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	322	ALA	0	-0.018	-0.005	41.581	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	323	ILE	0	0.051	0.010	44.522	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	324	LEU	0	-0.086	-0.020	41.790	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	325	ILE	0	0.049	0.020	41.855	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	326	TRP	0	0.004	0.032	46.050	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	327	THR	0	-0.052	-0.047	49.212	0.000	0.000	0.000	0.000	0.000	0.000
322	A	328	ILE	0	-0.057	-0.033	48.322	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	329	GLY	0	0.041	0.014	47.608	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	330	ILE	0	-0.034	-0.033	42.402	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	331	ALA	0	0.062	0.059	42.762	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	332	SER	0	0.017	-0.015	42.096	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	333	SER	0	-0.036	-0.026	42.360	0.000	0.000	0.000	0.000	0.000	0.000
328	A	334	ALA	0	0.086	0.048	38.774	0.001	0.001	0.000	0.000	0.000	0.000
329	A	335	TRP	0	0.012	0.031	36.468	0.000	0.000	0.000	0.000	0.000	0.000
330	A	336	ILE	0	-0.003	-0.038	37.388	0.001	0.001	0.000	0.000	0.000	0.000
331	A	337	ILE	0	0.069	0.042	36.232	0.003	0.003	0.000	0.000	0.000	0.000
332	A	338	ILE	0	0.047	0.022	31.697	0.000	0.000	0.000	0.000	0.000	0.000
333	A	339	VAL	0	-0.056	-0.002	33.386	0.002	0.002	0.000	0.000	0.000	0.000
334	A	340	CYS	0	-0.053	-0.017	34.629	0.003	0.003	0.000	0.000	0.000	0.000
335	A	341	LEU	0	0.020	0.017	30.757	0.004	0.004	0.000	0.000	0.000	0.000
336	A	342	SER	0	0.002	-0.039	30.667	0.003	0.003	0.000	0.000	0.000	0.000
337	A	343	LEU	0	-0.060	-0.025	31.080	0.004	0.004	0.000	0.000	0.000	0.000
338	A	344	PHE	0	0.023	0.038	31.952	0.004	0.004	0.000	0.000	0.000	0.000
339	A	345	ILE	0	0.013	-0.029	27.133	0.004	0.004	0.000	0.000	0.000	0.000
340	A	346	VAL	0	-0.004	0.004	28.300	0.005	0.005	0.000	0.000	0.000	0.000
341	A	347	PHE	0	-0.046	-0.020	29.888	0.007	0.007	0.000	0.000	0.000	0.000
342	A	348	PHE	0	0.019	0.006	26.371	0.006	0.006	0.000	0.000	0.000	0.000
343	A	349	GLY	0	-0.017	-0.024	26.336	0.005	0.005	0.000	0.000	0.000	0.000
344	A	350	ILE	0	-0.050	-0.023	26.389	0.009	0.009	0.000	0.000	0.000	0.000
345	A	351	SER	0	-0.066	-0.058	28.514	0.007	0.007	0.000	0.000	0.000	0.000
346	A	352	TRP	0	-0.018	-0.028	27.808	0.007	0.007	0.000	0.000	0.000	0.000
347	A	353	GLY	0	0.005	0.023	25.451	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	354	PRO	0	0.014	0.004	22.208	0.001	0.001	0.000	0.000	0.000	0.000
349	A	355	VAL	0	0.014	0.008	23.934	0.007	0.007	0.000	0.000	0.000	0.000
350	A	356	LEU	0	0.007	-0.005	26.780	0.005	0.005	0.000	0.000	0.000	0.000
351	A	357	TRP	0	-0.002	-0.005	23.698	0.008	0.008	0.000	0.000	0.000	0.000
352	A	358	VAL	0	-0.011	0.000	22.307	0.008	0.008	0.000	0.000	0.000	0.000
353	A	359	MET	0	-0.008	0.008	24.940	0.003	0.003	0.000	0.000	0.000	0.000
354	A	360	LEU	0	0.027	0.002	28.013	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	361	PRO	0	-0.099	-0.053	24.208	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	362	GLU	-1	-0.782	-0.846	27.189	0.124	0.124	0.000	0.000	0.000	0.000
357	A	363	LEU	0	-0.032	0.006	29.445	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	364	PHE	0	-0.024	-0.023	30.696	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	365	PRO	0	0.042	0.014	31.680	0.006	0.006	0.000	0.000	0.000	0.000
360	A	366	MET	0	0.024	0.026	28.468	0.001	0.001	0.000	0.000	0.000	0.000
361	A	367	ARG	1	0.931	0.959	29.052	-0.105	-0.105	0.000	0.000	0.000	0.000
362	A	368	ALA	0	0.021	0.034	30.661	0.001	0.001	0.000	0.000	0.000	0.000
363	A	369	ARG	1	0.853	0.907	25.417	-0.124	-0.124	0.000	0.000	0.000	0.000
364	A	370	GLY	0	0.026	0.006	27.008	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	371	ALA	0	0.019	0.021	27.917	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	372	ALA	0	0.028	0.003	31.030	-0.006	-0.006	0.000	0.000	0.000	0.000
367	A	373	THR	0	0.038	0.011	25.621	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	374	GLY	0	0.047	0.031	26.841	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	375	ILE	0	-0.011	-0.014	27.710	-0.009	-0.009	0.000	0.000	0.000	0.000
370	A	376	SER	0	-0.037	-0.027	29.838	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	377	ALA	0	0.062	0.013	26.366	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	378	LEU	0	-0.018	0.007	28.401	-0.008	-0.008	0.000	0.000	0.000	0.000
373	A	379	VAL	0	0.018	-0.005	30.755	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	380	LEU	0	-0.001	0.013	26.583	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	381	ASN	0	-0.030	-0.044	26.172	-0.010	-0.010	0.000	0.000	0.000	0.000
376	A	382	ILE	0	0.023	0.033	29.972	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	383	GLY	0	0.038	0.018	33.354	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	384	THR	0	-0.088	-0.067	28.096	-0.005	-0.005	0.000	0.000	0.000	0.000
379	A	385	LEU	0	0.001	0.002	31.181	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	386	ILE	0	-0.019	-0.003	32.832	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	387	VAL	0	-0.020	-0.020	33.185	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	388	SER	0	0.022	-0.010	31.870	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	389	LEU	0	-0.033	-0.002	33.852	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	390	PHE	0	-0.044	-0.022	36.972	0.000	0.000	0.000	0.000	0.000	0.000
385	A	391	PHE	0	0.016	-0.001	36.883	0.000	0.000	0.000	0.000	0.000	0.000
386	A	392	PRO	0	0.023	0.008	34.777	0.000	0.000	0.000	0.000	0.000	0.000
387	A	393	ILE	0	-0.010	0.017	37.933	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	394	LEU	0	-0.067	-0.022	40.956	0.001	0.001	0.000	0.000	0.000	0.000
389	A	395	SER	0	-0.016	-0.014	39.656	0.001	0.001	0.000	0.000	0.000	0.000
390	A	396	ASP	-1	-0.886	-0.932	41.777	-0.033	-0.033	0.000	0.000	0.000	0.000
391	A	397	ALA	0	-0.055	-0.022	44.164	0.001	0.001	0.000	0.000	0.000	0.000
392	A	398	LEU	0	0.015	-0.001	46.481	0.000	0.000	0.000	0.000	0.000	0.000
393	A	399	SER	0	-0.048	-0.008	46.286	0.001	0.001	0.000	0.000	0.000	0.000
394	A	400	THR	0	-0.073	-0.035	43.150	0.001	0.001	0.000	0.000	0.000	0.000
395	A	401	GLU	-1	-0.840	-0.924	44.033	-0.005	-0.005	0.000	0.000	0.000	0.000
396	A	402	TRP	0	0.065	-0.014	44.550	0.001	0.001	0.000	0.000	0.000	0.000
397	A	403	VAL	0	0.070	0.066	38.193	0.001	0.001	0.000	0.000	0.000	0.000
398	A	404	PHE	0	0.025	-0.002	36.107	0.003	0.003	0.000	0.000	0.000	0.000
399	A	405	LEU	0	0.090	0.052	40.824	0.002	0.002	0.000	0.000	0.000	0.000
400	A	406	ILE	0	-0.032	-0.016	41.996	0.002	0.002	0.000	0.000	0.000	0.000
401	A	407	PHE	0	-0.013	-0.027	34.687	0.002	0.002	0.000	0.000	0.000	0.000
402	A	408	ALA	0	-0.004	0.017	39.583	0.003	0.003	0.000	0.000	0.000	0.000
403	A	409	PHE	0	0.040	-0.010	41.837	0.003	0.003	0.000	0.000	0.000	0.000
404	A	410	ILE	0	-0.057	-0.011	38.186	0.002	0.002	0.000	0.000	0.000	0.000
405	A	411	GLY	0	0.089	0.013	38.012	0.003	0.003	0.000	0.000	0.000	0.000
406	A	412	VAL	0	-0.011	0.009	38.872	0.003	0.003	0.000	0.000	0.000	0.000
407	A	413	LEU	0	-0.063	-0.029	42.435	0.003	0.003	0.000	0.000	0.000	0.000
408	A	414	ALA	0	0.008	0.023	37.090	0.002	0.002	0.000	0.000	0.000	0.000
409	A	415	MET	0	0.006	0.023	38.527	0.005	0.005	0.000	0.000	0.000	0.000
410	A	416	ILE	0	-0.070	-0.037	40.891	0.002	0.002	0.000	0.000	0.000	0.000
411	A	417	PHE	0	-0.021	-0.020	35.908	0.002	0.002	0.000	0.000	0.000	0.000
412	A	418	VAL	0	0.043	0.022	36.701	0.003	0.003	0.000	0.000	0.000	0.000
413	A	419	ILE	0	-0.039	-0.036	39.583	0.003	0.003	0.000	0.000	0.000	0.000
414	A	420	LYS	1	0.927	0.978	42.405	-0.024	-0.024	0.000	0.000	0.000	0.000
415	A	421	PHE	0	-0.081	-0.031	40.610	0.000	0.000	0.000	0.000	0.000	0.000
416	A	422	LEU	0	0.045	0.031	34.295	0.002	0.002	0.000	0.000	0.000	0.000
417	A	423	PRO	0	0.011	0.030	37.409	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	424	GLU	-1	-0.786	-0.919	33.892	0.076	0.076	0.000	0.000	0.000	0.000
419	A	425	THR	0	-0.045	-0.040	30.741	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	426	ARG	1	0.869	0.950	32.431	-0.081	-0.081	0.000	0.000	0.000	0.000
421	A	427	GLY	0	0.006	0.013	33.888	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LEU)