FMO DATABASE

FMODB ID: ZN21N

Calculation Name: 1QDL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QDL

Chain ID: A

ChEMBL ID:

UniProt ID: Q06128

Base Structure: X-ray

Registration Date: 2023-09-26

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	422
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8000450.563634
FMO2-HF: Nuclear repulsion	7834421.378771
FMO2-HF: Total energy	-166029.184863
FMO2-MP2: Total energy	-166518.872895

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:ALA)

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

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.
-4.643	-1.431	0.047	-1.539	-1.72	0.002

Interaction energy analysis for fragmet #1(A:-1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.006

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	2	GLU	-1	-0.891	-0.924	3.828	-2.543	-0.346	-0.006	-1.123	-1.068	0.004
4	A	3	VAL	0	-0.040	-0.035	6.311	0.127	0.127	0.000	0.000	0.000	0.000
5	A	4	HIS	0	-0.032	-0.019	8.924	0.343	0.343	0.000	0.000	0.000	0.000
6	A	5	PRO	0	0.005	0.004	12.963	0.027	0.027	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.049	-0.033	16.712	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	7	SER	0	-0.064	-0.028	18.521	0.008	0.008	0.000	0.000	0.000	0.000
9	A	8	GLU	-1	-0.904	-0.955	17.350	-0.354	-0.354	0.000	0.000	0.000	0.000
10	A	9	PHE	0	-0.024	-0.007	11.274	-0.062	-0.062	0.000	0.000	0.000	0.000
11	A	10	ALA	0	0.033	0.042	16.646	0.061	0.061	0.000	0.000	0.000	0.000
12	A	11	SER	0	-0.007	-0.026	17.815	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	12	PRO	0	0.001	-0.010	17.684	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	13	PHE	0	-0.016	-0.019	18.491	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.886	-0.926	20.344	-0.369	-0.369	0.000	0.000	0.000	0.000
16	A	15	VAL	0	0.057	0.034	13.770	0.018	0.018	0.000	0.000	0.000	0.000
17	A	16	PHE	0	0.015	-0.001	16.881	0.010	0.010	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.816	0.900	18.104	0.328	0.328	0.000	0.000	0.000	0.000
19	A	18	CYS	0	-0.068	-0.039	16.272	0.042	0.042	0.000	0.000	0.000	0.000
20	A	19	ILE	0	0.023	0.016	12.590	0.041	0.041	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.758	-0.847	16.173	-0.180	-0.180	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.783	0.870	19.561	0.260	0.260	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.855	-0.909	16.615	-0.316	-0.316	0.000	0.000	0.000	0.000
24	A	23	PHE	0	-0.024	-0.012	12.512	0.025	0.025	0.000	0.000	0.000	0.000
25	A	24	LYS	1	0.813	0.878	17.811	0.094	0.094	0.000	0.000	0.000	0.000
26	A	25	VAL	0	-0.024	-0.007	17.224	0.019	0.019	0.000	0.000	0.000	0.000
27	A	26	ALA	0	0.016	0.008	16.286	-0.044	-0.044	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.003	-0.011	16.647	0.054	0.054	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.031	0.003	16.884	-0.068	-0.068	0.000	0.000	0.000	0.000
30	A	29	LEU	0	0.008	0.007	18.805	0.053	0.053	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.757	-0.824	19.856	-0.389	-0.389	0.000	0.000	0.000	0.000
32	A	31	SER	0	-0.017	-0.007	22.417	0.026	0.026	0.000	0.000	0.000	0.000
33	A	32	ILE	0	-0.013	-0.019	24.827	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	33	GLY	0	0.048	0.012	27.637	0.006	0.006	0.000	0.000	0.000	0.000
35	A	34	GLY	0	0.034	0.021	30.346	0.002	0.002	0.000	0.000	0.000	0.000
36	A	35	PRO	0	0.057	0.012	33.001	0.002	0.002	0.000	0.000	0.000	0.000
37	A	36	GLN	0	-0.010	0.024	30.483	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	37	TYR	0	-0.005	-0.027	30.138	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	38	LYS	1	0.782	0.882	25.030	0.259	0.259	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.051	0.041	25.515	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.894	0.958	22.798	0.207	0.207	0.000	0.000	0.000	0.000
42	A	41	TYR	0	0.002	-0.028	17.922	0.004	0.004	0.000	0.000	0.000	0.000
43	A	42	SER	0	-0.034	-0.033	18.614	0.050	0.050	0.000	0.000	0.000	0.000
44	A	43	VAL	0	-0.009	0.008	14.543	-0.075	-0.075	0.000	0.000	0.000	0.000
45	A	44	ILE	0	-0.003	0.012	13.430	0.087	0.087	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.006	-0.002	12.195	-0.130	-0.130	0.000	0.000	0.000	0.000
47	A	46	TRP	0	0.043	0.003	9.582	0.037	0.037	0.000	0.000	0.000	0.000
48	A	47	SER	0	-0.027	-0.022	11.642	-0.071	-0.071	0.000	0.000	0.000	0.000
49	A	48	THR	0	-0.076	-0.046	10.839	0.040	0.040	0.000	0.000	0.000	0.000
50	A	49	ASN	0	-0.090	-0.061	12.694	0.019	0.019	0.000	0.000	0.000	0.000
51	A	50	GLY	0	0.027	0.031	15.409	0.020	0.020	0.000	0.000	0.000	0.000
52	A	51	TYR	0	-0.068	-0.051	17.543	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	52	LEU	0	-0.005	0.016	20.114	0.021	0.021	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.792	0.862	22.675	0.047	0.047	0.000	0.000	0.000	0.000
55	A	54	ILE	0	-0.022	-0.008	25.181	0.011	0.011	0.000	0.000	0.000	0.000
56	A	55	HIS	0	0.024	-0.010	28.684	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.880	-0.933	31.910	0.002	0.002	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.737	-0.858	32.476	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	58	PRO	0	0.005	-0.005	28.610	0.004	0.004	0.000	0.000	0.000	0.000
60	A	59	VAL	0	-0.019	-0.003	28.334	0.000	0.000	0.000	0.000	0.000	0.000
61	A	60	ASN	0	-0.054	-0.047	29.204	0.009	0.009	0.000	0.000	0.000	0.000
62	A	61	ILE	0	0.008	0.011	26.108	0.007	0.007	0.000	0.000	0.000	0.000
63	A	62	LEU	0	0.004	-0.007	23.328	0.007	0.007	0.000	0.000	0.000	0.000
64	A	63	ASN	0	-0.048	-0.057	23.889	0.006	0.006	0.000	0.000	0.000	0.000
65	A	64	GLY	0	-0.031	0.003	24.885	0.009	0.009	0.000	0.000	0.000	0.000
66	A	65	TYR	0	0.006	-0.002	19.907	0.013	0.013	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.016	-0.007	19.637	0.008	0.008	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.773	0.874	19.596	-0.163	-0.163	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.820	-0.888	17.043	0.205	0.205	0.000	0.000	0.000	0.000
70	A	69	LEU	0	-0.047	-0.004	15.179	0.025	0.025	0.000	0.000	0.000	0.000
71	A	70	LYS	1	0.962	0.973	9.134	-0.531	-0.531	0.000	0.000	0.000	0.000
72	A	71	LEU	0	0.011	0.006	11.656	-0.097	-0.097	0.000	0.000	0.000	0.000
73	A	72	ALA	0	-0.038	-0.021	8.661	0.067	0.067	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.941	-0.966	8.787	-0.328	-0.328	0.000	0.000	0.000	0.000
75	A	74	ILE	0	0.006	0.009	9.671	-0.213	-0.213	0.000	0.000	0.000	0.000
76	A	75	PRO	0	-0.031	0.001	12.199	0.123	0.123	0.000	0.000	0.000	0.000
77	A	76	GLY	0	0.041	0.019	15.677	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	77	LEU	0	-0.044	-0.028	17.870	0.008	0.008	0.000	0.000	0.000	0.000
79	A	78	PHE	0	-0.006	0.004	13.324	0.024	0.024	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.901	0.943	13.603	0.239	0.239	0.000	0.000	0.000	0.000
81	A	80	GLY	0	0.110	0.061	12.031	0.025	0.025	0.000	0.000	0.000	0.000
82	A	81	GLY	0	0.002	-0.003	12.765	0.053	0.053	0.000	0.000	0.000	0.000
83	A	82	MET	0	-0.047	-0.027	14.883	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	83	ILE	0	0.003	-0.001	15.545	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	84	GLY	0	0.044	0.007	19.229	0.011	0.011	0.000	0.000	0.000	0.000
86	A	85	TYR	0	-0.080	-0.045	22.555	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.006	0.000	26.359	0.011	0.011	0.000	0.000	0.000	0.000
88	A	87	SER	0	0.027	0.006	29.500	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	88	TYR	0	0.059	0.011	32.697	0.004	0.004	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-0.796	-0.908	35.901	-0.045	-0.045	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.004	0.000	33.120	0.005	0.005	0.000	0.000	0.000	0.000
92	A	91	VAL	0	0.013	0.003	35.163	0.004	0.004	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.763	0.848	37.695	0.039	0.039	0.000	0.000	0.000	0.000
94	A	93	PHE	0	-0.034	-0.003	34.721	0.004	0.004	0.000	0.000	0.000	0.000
95	A	94	TRP	0	-0.102	-0.076	31.984	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.877	-0.922	38.977	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	96	LYS	1	0.926	0.959	42.472	0.018	0.018	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.018	-0.005	41.638	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	98	ARG	1	0.930	0.965	45.601	0.024	0.024	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.821	-0.901	43.550	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.081	-0.041	46.713	0.002	0.002	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.806	0.895	46.078	0.034	0.034	0.000	0.000	0.000	0.000
103	A	102	PRO	0	0.029	0.030	44.394	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.033	0.015	38.880	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	104	ALA	0	0.004	0.018	39.361	0.001	0.001	0.000	0.000	0.000	0.000
106	A	105	GLU	-1	-0.744	-0.834	36.021	-0.069	-0.069	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.826	-0.897	34.486	-0.050	-0.050	0.000	0.000	0.000	0.000
108	A	107	TRP	0	-0.020	-0.026	29.238	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	108	PRO	0	-0.003	0.012	29.039	0.005	0.005	0.000	0.000	0.000	0.000
110	A	109	TYR	0	0.002	0.015	31.575	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	110	ALA	0	0.018	0.001	26.907	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	111	GLU	-1	-0.821	-0.892	24.639	-0.076	-0.076	0.000	0.000	0.000	0.000
113	A	112	PHE	0	0.047	0.004	20.836	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	113	PHE	0	0.017	0.011	14.332	0.024	0.024	0.000	0.000	0.000	0.000
115	A	114	THR	0	0.040	0.019	13.223	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	115	PRO	0	-0.047	-0.015	11.011	0.039	0.039	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.766	-0.849	8.625	0.036	0.036	0.000	0.000	0.000	0.000
118	A	117	ASN	0	-0.099	-0.048	6.156	-0.349	-0.349	0.000	0.000	0.000	0.000
119	A	118	ILE	0	0.005	-0.011	7.343	0.361	0.361	0.000	0.000	0.000	0.000
120	A	119	ILE	0	0.003	0.007	8.230	-0.429	-0.429	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.013	-0.002	10.904	0.229	0.229	0.000	0.000	0.000	0.000
122	A	121	TYR	0	0.011	-0.025	13.575	-0.077	-0.077	0.000	0.000	0.000	0.000
123	A	122	ASP	-1	-0.751	-0.877	16.503	-0.327	-0.327	0.000	0.000	0.000	0.000
124	A	123	HIS	0	-0.006	-0.026	18.272	0.006	0.006	0.000	0.000	0.000	0.000
125	A	124	ASN	0	-0.093	-0.038	21.513	0.050	0.050	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.864	-0.925	18.850	-0.297	-0.297	0.000	0.000	0.000	0.000
127	A	126	GLY	0	-0.005	0.012	19.824	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	127	LYS	1	0.846	0.920	14.892	0.413	0.413	0.000	0.000	0.000	0.000
129	A	128	VAL	0	0.003	-0.004	12.674	0.034	0.034	0.000	0.000	0.000	0.000
130	A	129	TYR	0	-0.003	0.001	9.993	-0.052	-0.052	0.000	0.000	0.000	0.000
131	A	130	VAL	0	0.023	-0.001	6.422	0.254	0.254	0.000	0.000	0.000	0.000
132	A	131	ASN	0	0.014	-0.001	3.463	-2.086	-1.402	0.055	-0.385	-0.355	-0.002
133	A	132	ALA	0	0.006	-0.009	4.432	1.081	1.260	-0.001	-0.021	-0.157	0.000
134	A	133	ASP	-1	-0.861	-0.898	4.789	-1.134	-0.982	-0.001	-0.010	-0.140	0.000
135	A	134	LEU	0	-0.044	-0.029	5.911	0.593	0.593	0.000	0.000	0.000	0.000
136	A	135	SER	0	0.012	0.007	8.472	0.029	0.029	0.000	0.000	0.000	0.000
137	A	136	SER	0	-0.053	-0.041	10.769	0.140	0.140	0.000	0.000	0.000	0.000
138	A	137	VAL	0	0.015	0.019	12.171	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	138	GLY	0	0.035	0.005	13.820	0.009	0.009	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.037	0.015	17.129	0.014	0.014	0.000	0.000	0.000	0.000
141	A	140	CYS	0	-0.065	-0.007	20.400	0.031	0.031	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.018	0.017	22.152	0.021	0.021	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.839	-0.917	24.319	-0.255	-0.255	0.000	0.000	0.000	0.000
144	A	143	ILE	0	-0.031	0.007	25.962	0.008	0.008	0.000	0.000	0.000	0.000
145	A	144	GLY	0	0.032	0.015	27.799	0.012	0.012	0.000	0.000	0.000	0.000
146	A	145	GLU	-1	-0.828	-0.909	30.459	-0.105	-0.105	0.000	0.000	0.000	0.000
147	A	146	PHE	0	-0.018	-0.009	31.806	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.818	0.904	34.391	0.098	0.098	0.000	0.000	0.000	0.000
149	A	148	VAL	0	0.023	0.015	37.041	0.000	0.000	0.000	0.000	0.000	0.000
150	A	149	SER	0	0.001	0.000	39.524	0.003	0.003	0.000	0.000	0.000	0.000
151	A	150	PHE	0	-0.034	-0.016	42.318	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	151	TYR	0	-0.027	-0.001	42.767	0.002	0.002	0.000	0.000	0.000	0.000
153	A	152	ASP	-1	-0.792	-0.885	44.066	-0.052	-0.052	0.000	0.000	0.000	0.000
154	A	153	GLU	-1	-0.796	-0.913	45.044	-0.057	-0.057	0.000	0.000	0.000	0.000
155	A	154	SER	0	-0.090	-0.030	45.023	0.003	0.003	0.000	0.000	0.000	0.000
156	A	155	LEU	0	0.013	-0.025	46.911	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	156	ASN	0	0.056	0.053	49.700	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	157	LYS	1	0.788	0.858	51.850	0.046	0.046	0.000	0.000	0.000	0.000
159	A	158	ASN	0	0.044	0.015	53.860	0.001	0.001	0.000	0.000	0.000	0.000
160	A	159	SER	0	-0.032	-0.037	53.152	0.002	0.002	0.000	0.000	0.000	0.000
161	A	160	TYR	0	-0.008	-0.023	47.532	0.001	0.001	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.787	-0.893	52.311	-0.042	-0.042	0.000	0.000	0.000	0.000
163	A	162	ARG	1	0.905	0.984	55.378	0.035	0.035	0.000	0.000	0.000	0.000
164	A	163	ILE	0	0.065	0.041	49.810	0.001	0.001	0.000	0.000	0.000	0.000
165	A	164	VAL	0	-0.004	0.005	51.556	0.000	0.000	0.000	0.000	0.000	0.000
166	A	165	SER	0	-0.004	-0.010	53.937	0.001	0.001	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.900	-0.961	55.838	-0.031	-0.031	0.000	0.000	0.000	0.000
168	A	167	SER	0	-0.064	-0.047	52.592	0.000	0.000	0.000	0.000	0.000	0.000
169	A	168	LEU	0	0.033	0.012	54.562	0.001	0.001	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.848	-0.894	56.962	-0.027	-0.027	0.000	0.000	0.000	0.000
171	A	170	TYR	0	-0.036	-0.010	55.026	0.002	0.002	0.000	0.000	0.000	0.000
172	A	171	ILE	0	-0.038	-0.004	52.733	0.001	0.001	0.000	0.000	0.000	0.000
173	A	172	ARG	1	0.805	0.878	56.364	0.030	0.030	0.000	0.000	0.000	0.000
174	A	173	SER	0	-0.081	-0.042	59.399	0.002	0.002	0.000	0.000	0.000	0.000
175	A	174	GLY	0	-0.012	0.004	57.921	0.001	0.001	0.000	0.000	0.000	0.000
176	A	175	TYR	0	-0.070	-0.039	54.933	0.000	0.000	0.000	0.000	0.000	0.000
177	A	176	ILE	0	-0.040	-0.034	50.295	0.000	0.000	0.000	0.000	0.000	0.000
178	A	177	PHE	0	-0.012	-0.008	50.662	0.001	0.001	0.000	0.000	0.000	0.000
179	A	178	GLN	0	-0.011	-0.023	46.961	0.001	0.001	0.000	0.000	0.000	0.000
180	A	179	VAL	0	-0.028	-0.015	47.325	0.001	0.001	0.000	0.000	0.000	0.000
181	A	180	VAL	0	-0.044	-0.005	42.763	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	181	LEU	0	0.034	0.035	44.706	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	182	SER	0	-0.076	-0.065	42.718	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	183	ARG	1	0.773	0.860	44.174	0.062	0.062	0.000	0.000	0.000	0.000
185	A	184	PHE	0	-0.010	-0.014	41.102	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	185	TYR	0	-0.021	-0.029	41.868	0.004	0.004	0.000	0.000	0.000	0.000
187	A	186	ARG	1	0.769	0.839	39.841	0.052	0.052	0.000	0.000	0.000	0.000
188	A	187	TYR	0	-0.014	-0.017	39.001	0.003	0.003	0.000	0.000	0.000	0.000
189	A	188	ILE	0	0.075	0.056	38.686	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	189	PHE	0	-0.017	-0.027	31.478	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	190	SER	0	0.001	0.004	34.609	0.003	0.003	0.000	0.000	0.000	0.000
192	A	191	GLY	0	0.022	0.008	32.591	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	192	ASP	-1	-0.726	-0.862	26.796	-0.205	-0.205	0.000	0.000	0.000	0.000
194	A	193	PRO	0	0.049	0.018	27.262	0.001	0.001	0.000	0.000	0.000	0.000
195	A	194	LEU	0	0.014	0.019	22.620	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	195	ARG	1	0.825	0.901	26.821	0.163	0.163	0.000	0.000	0.000	0.000
197	A	196	ILE	0	0.010	0.012	30.187	0.004	0.004	0.000	0.000	0.000	0.000
198	A	197	TYR	0	-0.011	-0.029	23.573	0.012	0.012	0.000	0.000	0.000	0.000
199	A	198	TYR	0	0.008	0.003	28.336	0.003	0.003	0.000	0.000	0.000	0.000
200	A	199	ASN	0	-0.029	-0.012	29.307	0.001	0.001	0.000	0.000	0.000	0.000
201	A	200	LEU	0	0.003	0.009	30.000	0.005	0.005	0.000	0.000	0.000	0.000
202	A	201	ARG	1	0.871	0.915	23.285	0.296	0.296	0.000	0.000	0.000	0.000
203	A	202	ARG	1	0.854	0.940	29.746	0.150	0.150	0.000	0.000	0.000	0.000
204	A	203	ILE	0	-0.032	-0.013	32.684	0.008	0.008	0.000	0.000	0.000	0.000
205	A	204	ASN	0	-0.055	-0.033	33.858	0.012	0.012	0.000	0.000	0.000	0.000
206	A	205	PRO	0	0.081	0.057	30.490	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	206	SER	0	0.011	-0.009	29.648	0.007	0.007	0.000	0.000	0.000	0.000
208	A	207	PRO	0	-0.001	-0.009	27.731	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	208	TYR	0	0.026	0.029	26.118	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	209	MET	0	-0.032	0.022	24.982	0.022	0.022	0.000	0.000	0.000	0.000
211	A	210	PHE	0	-0.006	-0.014	23.391	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	211	TYR	0	-0.020	-0.032	21.983	0.024	0.024	0.000	0.000	0.000	0.000
213	A	212	LEU	0	-0.013	0.003	20.496	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	213	LYS	1	0.836	0.918	20.770	0.229	0.229	0.000	0.000	0.000	0.000
215	A	214	PHE	0	0.044	0.005	20.573	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	215	ASP	-1	-0.795	-0.863	22.780	-0.069	-0.069	0.000	0.000	0.000	0.000
217	A	216	GLU	-1	-0.813	-0.897	24.328	-0.071	-0.071	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.796	0.913	26.807	0.076	0.076	0.000	0.000	0.000	0.000
219	A	218	TYR	0	-0.051	-0.041	24.206	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	219	LEU	0	-0.014	-0.009	25.960	0.014	0.014	0.000	0.000	0.000	0.000
221	A	220	ILE	0	-0.012	0.001	25.990	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	221	GLY	0	0.040	0.001	27.492	0.016	0.016	0.000	0.000	0.000	0.000
223	A	222	SER	0	-0.025	-0.017	28.073	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	223	SER	0	0.049	0.021	29.386	0.013	0.013	0.000	0.000	0.000	0.000
225	A	224	PRO	0	-0.041	-0.020	31.233	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	225	GLU	-1	-0.774	-0.871	33.342	-0.085	-0.085	0.000	0.000	0.000	0.000
227	A	226	LEU	0	-0.025	-0.001	28.313	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	227	LEU	0	-0.012	-0.003	31.068	0.008	0.008	0.000	0.000	0.000	0.000
229	A	228	PHE	0	-0.015	-0.011	27.596	0.009	0.009	0.000	0.000	0.000	0.000
230	A	229	ARG	1	0.815	0.886	25.982	0.142	0.142	0.000	0.000	0.000	0.000
231	A	230	VAL	0	-0.065	-0.035	26.159	0.014	0.014	0.000	0.000	0.000	0.000
232	A	231	GLN	0	0.029	0.002	23.905	-0.023	-0.023	0.000	0.000	0.000	0.000
233	A	232	ASP	-1	-0.840	-0.912	23.536	-0.098	-0.098	0.000	0.000	0.000	0.000
234	A	233	ASN	0	-0.097	-0.055	25.878	0.014	0.014	0.000	0.000	0.000	0.000
235	A	234	ILE	0	-0.039	-0.015	28.614	0.008	0.008	0.000	0.000	0.000	0.000
236	A	235	VAL	0	0.005	-0.004	29.322	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	236	GLU	-1	-0.792	-0.867	30.267	-0.109	-0.109	0.000	0.000	0.000	0.000
238	A	237	THR	0	-0.008	-0.026	31.897	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	238	TYR	0	-0.025	-0.045	31.511	0.003	0.003	0.000	0.000	0.000	0.000
240	A	239	PRO	0	-0.001	0.012	36.334	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	240	ILE	0	0.007	0.000	36.375	0.000	0.000	0.000	0.000	0.000	0.000
242	A	241	ALA	0	-0.028	-0.008	40.678	0.003	0.003	0.000	0.000	0.000	0.000
243	A	242	GLY	0	0.061	0.041	44.318	0.000	0.000	0.000	0.000	0.000	0.000
244	A	243	THR	0	-0.038	-0.033	43.257	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	244	ARG	1	0.750	0.850	45.348	0.065	0.065	0.000	0.000	0.000	0.000
246	A	245	PRO	0	0.024	0.005	45.194	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	246	ARG	1	0.794	0.871	40.658	0.098	0.098	0.000	0.000	0.000	0.000
248	A	247	GLY	0	-0.012	-0.006	45.263	0.002	0.002	0.000	0.000	0.000	0.000
249	A	248	ALA	0	-0.040	-0.029	47.098	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	249	ASP	-1	-0.871	-0.939	48.983	-0.068	-0.068	0.000	0.000	0.000	0.000
251	A	250	GLN	0	-0.014	-0.025	46.305	0.002	0.002	0.000	0.000	0.000	0.000
252	A	251	GLU	-1	-0.848	-0.901	49.443	-0.055	-0.055	0.000	0.000	0.000	0.000
253	A	252	GLU	-1	-0.891	-0.948	51.152	-0.066	-0.066	0.000	0.000	0.000	0.000
254	A	253	ASP	-1	-0.765	-0.845	45.599	-0.085	-0.085	0.000	0.000	0.000	0.000
255	A	254	LEU	0	0.045	0.028	48.716	0.000	0.000	0.000	0.000	0.000	0.000
256	A	255	LYS	1	0.851	0.920	50.459	0.058	0.058	0.000	0.000	0.000	0.000
257	A	256	LEU	0	0.025	0.013	49.127	0.002	0.002	0.000	0.000	0.000	0.000
258	A	257	GLU	-1	-0.851	-0.915	46.355	-0.073	-0.073	0.000	0.000	0.000	0.000
259	A	258	LEU	0	0.034	-0.008	49.045	0.002	0.002	0.000	0.000	0.000	0.000
260	A	259	GLU	-1	-0.858	-0.895	52.153	-0.055	-0.055	0.000	0.000	0.000	0.000
261	A	260	LEU	0	-0.040	-0.008	46.219	0.002	0.002	0.000	0.000	0.000	0.000
262	A	261	MET	0	-0.009	-0.005	49.509	0.002	0.002	0.000	0.000	0.000	0.000
263	A	262	ASN	0	-0.042	-0.019	51.431	0.004	0.004	0.000	0.000	0.000	0.000
264	A	263	SER	0	-0.046	-0.048	52.317	0.003	0.003	0.000	0.000	0.000	0.000
265	A	264	GLU	-1	-0.941	-0.962	53.199	-0.039	-0.039	0.000	0.000	0.000	0.000
266	A	265	LYS	1	0.877	0.933	52.742	0.045	0.045	0.000	0.000	0.000	0.000
267	A	266	ASP	-1	-0.766	-0.853	48.896	-0.058	-0.058	0.000	0.000	0.000	0.000
268	A	267	LYS	1	0.845	0.893	48.747	0.047	0.047	0.000	0.000	0.000	0.000
269	A	268	ALA	0	-0.028	0.000	50.104	0.000	0.000	0.000	0.000	0.000	0.000
270	A	269	GLU	-1	-0.837	-0.910	46.286	-0.060	-0.060	0.000	0.000	0.000	0.000
271	A	270	HIS	0	-0.002	0.031	42.497	0.000	0.000	0.000	0.000	0.000	0.000
272	A	271	LEU	0	0.025	0.010	45.772	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	272	MET	0	-0.003	0.013	46.489	0.002	0.002	0.000	0.000	0.000	0.000
274	A	273	LEU	0	0.005	-0.001	42.391	0.001	0.001	0.000	0.000	0.000	0.000
275	A	274	VAL	0	-0.003	0.007	42.645	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	275	ASP	-1	-0.817	-0.910	43.209	-0.041	-0.041	0.000	0.000	0.000	0.000
277	A	276	LEU	0	-0.043	-0.006	41.183	0.002	0.002	0.000	0.000	0.000	0.000
278	A	277	ALA	0	0.042	0.019	39.113	0.001	0.001	0.000	0.000	0.000	0.000
279	A	278	ARG	1	0.830	0.898	39.836	0.041	0.041	0.000	0.000	0.000	0.000
280	A	279	ASN	0	-0.067	-0.033	41.832	0.005	0.005	0.000	0.000	0.000	0.000
281	A	280	ASP	-1	-0.805	-0.896	38.355	-0.044	-0.044	0.000	0.000	0.000	0.000
282	A	281	LEU	0	0.041	0.015	35.426	0.001	0.001	0.000	0.000	0.000	0.000
283	A	282	GLY	0	0.015	0.014	37.973	0.003	0.003	0.000	0.000	0.000	0.000
284	A	283	LYS	1	0.776	0.888	38.770	0.043	0.043	0.000	0.000	0.000	0.000
285	A	284	VAL	0	0.004	-0.005	34.478	0.005	0.005	0.000	0.000	0.000	0.000
286	A	285	CYS	0	-0.003	0.022	35.592	0.000	0.000	0.000	0.000	0.000	0.000
287	A	286	VAL	0	-0.030	-0.017	36.423	0.005	0.005	0.000	0.000	0.000	0.000
288	A	287	PRO	0	0.045	0.022	38.943	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	288	GLY	0	0.024	0.019	42.472	0.001	0.001	0.000	0.000	0.000	0.000
290	A	289	THR	0	-0.044	-0.047	38.028	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	290	VAL	0	0.014	0.008	39.132	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	291	LYS	1	0.808	0.908	39.696	0.041	0.041	0.000	0.000	0.000	0.000
293	A	292	VAL	0	0.042	0.011	40.123	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	293	PRO	0	-0.070	-0.013	37.742	0.002	0.002	0.000	0.000	0.000	0.000
295	A	294	GLU	-1	-0.831	-0.920	37.271	-0.083	-0.083	0.000	0.000	0.000	0.000
296	A	295	LEU	0	-0.018	-0.020	41.411	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	296	MET	0	-0.050	-0.030	44.326	0.002	0.002	0.000	0.000	0.000	0.000
298	A	297	TYR	0	-0.016	-0.004	37.436	0.003	0.003	0.000	0.000	0.000	0.000
299	A	298	VAL	0	-0.007	-0.007	43.689	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	299	GLU	-1	-0.872	-0.909	37.062	-0.111	-0.111	0.000	0.000	0.000	0.000
301	A	300	LYS	1	0.767	0.854	39.386	0.082	0.082	0.000	0.000	0.000	0.000
302	A	301	TYR	0	-0.030	-0.009	34.664	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	302	SER	0	-0.050	-0.043	35.822	0.005	0.005	0.000	0.000	0.000	0.000
304	A	303	HIS	0	-0.015	-0.015	37.792	0.003	0.003	0.000	0.000	0.000	0.000
305	A	304	VAL	0	-0.042	-0.007	40.042	0.005	0.005	0.000	0.000	0.000	0.000
306	A	305	GLN	0	0.007	-0.001	41.012	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	306	HIS	0	0.052	0.034	38.998	0.006	0.006	0.000	0.000	0.000	0.000
308	A	307	ILE	0	-0.001	0.023	43.149	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	308	VAL	0	-0.041	-0.032	38.104	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	309	SER	0	0.034	-0.015	40.486	0.005	0.005	0.000	0.000	0.000	0.000
311	A	310	LYS	1	0.814	0.928	32.337	0.095	0.095	0.000	0.000	0.000	0.000
312	A	311	VAL	0	-0.026	-0.022	37.144	0.006	0.006	0.000	0.000	0.000	0.000
313	A	312	ILE	0	0.016	0.004	34.908	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	313	GLY	0	0.034	-0.004	34.960	0.006	0.006	0.000	0.000	0.000	0.000
315	A	314	THR	0	-0.022	0.003	33.061	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	315	LEU	0	0.035	0.035	29.262	0.005	0.005	0.000	0.000	0.000	0.000
317	A	316	LYS	1	0.784	0.881	33.138	0.027	0.027	0.000	0.000	0.000	0.000
318	A	317	LYS	1	0.993	0.975	31.687	0.005	0.005	0.000	0.000	0.000	0.000
319	A	318	LYS	1	0.890	0.971	31.591	0.006	0.006	0.000	0.000	0.000	0.000
320	A	319	TYR	0	-0.037	-0.019	32.100	0.004	0.004	0.000	0.000	0.000	0.000
321	A	320	ASN	0	0.092	0.047	25.872	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	321	ALA	0	0.115	0.055	25.644	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	322	LEU	0	0.012	0.013	25.569	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	323	ASN	0	-0.009	-0.011	28.855	0.005	0.005	0.000	0.000	0.000	0.000
325	A	324	VAL	0	0.036	0.019	30.284	0.001	0.001	0.000	0.000	0.000	0.000
326	A	325	LEU	0	0.009	0.033	28.525	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	326	SER	0	-0.008	-0.008	31.514	0.002	0.002	0.000	0.000	0.000	0.000
328	A	327	ALA	0	-0.068	-0.015	34.461	0.002	0.002	0.000	0.000	0.000	0.000
329	A	328	THR	0	0.005	-0.024	33.596	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	329	PHE	0	-0.048	0.015	31.922	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	330	PRO	0	0.019	0.009	35.629	0.005	0.005	0.000	0.000	0.000	0.000
332	A	331	ALA	0	0.101	0.037	36.094	0.003	0.003	0.000	0.000	0.000	0.000
333	A	332	GLY	0	0.016	0.017	37.830	0.002	0.002	0.000	0.000	0.000	0.000
334	A	333	THR	0	-0.011	-0.033	38.419	0.004	0.004	0.000	0.000	0.000	0.000
335	A	334	VAL	0	-0.057	-0.022	37.128	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	335	SER	0	-0.001	-0.023	40.508	0.003	0.003	0.000	0.000	0.000	0.000
337	A	336	GLY	0	0.055	0.020	42.787	0.002	0.002	0.000	0.000	0.000	0.000
338	A	337	ALA	0	-0.032	-0.007	45.149	0.000	0.000	0.000	0.000	0.000	0.000
339	A	338	PRO	0	0.064	0.022	47.825	0.001	0.001	0.000	0.000	0.000	0.000
340	A	339	LYS	1	0.871	0.938	38.924	0.053	0.053	0.000	0.000	0.000	0.000
341	A	340	PRO	0	0.038	0.022	45.224	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	341	MET	0	-0.016	0.011	46.302	0.001	0.001	0.000	0.000	0.000	0.000
343	A	342	ALA	0	0.033	0.026	46.172	0.000	0.000	0.000	0.000	0.000	0.000
344	A	343	MET	0	0.010	0.006	41.650	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	344	ASN	0	-0.046	-0.040	45.158	0.002	0.002	0.000	0.000	0.000	0.000
346	A	345	ILE	0	0.005	0.018	48.133	0.001	0.001	0.000	0.000	0.000	0.000
347	A	346	ILE	0	0.008	0.012	43.598	0.000	0.000	0.000	0.000	0.000	0.000
348	A	347	GLU	-1	-0.723	-0.821	44.724	-0.034	-0.034	0.000	0.000	0.000	0.000
349	A	348	THR	0	-0.080	-0.054	47.010	0.002	0.002	0.000	0.000	0.000	0.000
350	A	349	LEU	0	-0.042	-0.012	49.954	0.001	0.001	0.000	0.000	0.000	0.000
351	A	350	GLU	-1	-0.712	-0.792	44.020	-0.054	-0.054	0.000	0.000	0.000	0.000
352	A	351	GLU	-1	-0.814	-0.873	46.969	-0.041	-0.041	0.000	0.000	0.000	0.000
353	A	352	TYR	0	-0.071	-0.064	42.713	0.002	0.002	0.000	0.000	0.000	0.000
354	A	353	LYS	1	0.746	0.858	40.180	0.030	0.030	0.000	0.000	0.000	0.000
355	A	354	ARG	1	0.774	0.854	38.407	0.055	0.055	0.000	0.000	0.000	0.000
356	A	355	GLY	0	0.041	0.025	35.549	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	356	PRO	0	0.016	0.008	31.026	0.000	0.000	0.000	0.000	0.000	0.000
358	A	357	TYR	0	0.026	0.014	32.876	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	358	ALA	0	-0.028	-0.024	35.507	0.006	0.006	0.000	0.000	0.000	0.000
360	A	359	GLY	0	0.019	0.014	33.088	0.005	0.005	0.000	0.000	0.000	0.000
361	A	360	ALA	0	-0.061	-0.031	29.694	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	361	VAL	0	-0.002	0.000	24.446	0.004	0.004	0.000	0.000	0.000	0.000
363	A	362	GLY	0	0.033	0.009	23.741	0.001	0.001	0.000	0.000	0.000	0.000
364	A	363	PHE	0	-0.024	-0.003	19.076	-0.012	-0.012	0.000	0.000	0.000	0.000
365	A	364	ILE	0	-0.001	-0.010	20.073	0.017	0.017	0.000	0.000	0.000	0.000
366	A	365	SER	0	0.000	-0.021	17.401	-0.024	-0.024	0.000	0.000	0.000	0.000
367	A	366	ALA	0	-0.003	-0.005	14.524	0.033	0.033	0.000	0.000	0.000	0.000
368	A	367	ASP	-1	-0.834	-0.889	16.499	-0.120	-0.120	0.000	0.000	0.000	0.000
369	A	368	GLY	0	-0.047	-0.016	18.478	0.014	0.014	0.000	0.000	0.000	0.000
370	A	369	ASN	0	-0.036	-0.006	20.270	0.018	0.018	0.000	0.000	0.000	0.000
371	A	370	ALA	0	-0.017	-0.026	21.621	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	371	GLU	-1	-0.835	-0.897	23.486	-0.199	-0.199	0.000	0.000	0.000	0.000
373	A	372	PHE	0	0.001	0.011	24.501	-0.009	-0.009	0.000	0.000	0.000	0.000
374	A	373	ALA	0	0.009	0.014	27.219	0.008	0.008	0.000	0.000	0.000	0.000
375	A	374	ILE	0	0.035	0.017	29.358	0.002	0.002	0.000	0.000	0.000	0.000
376	A	375	ALA	0	0.003	0.024	30.803	-0.008	-0.008	0.000	0.000	0.000	0.000
377	A	376	ILE	0	0.027	0.000	32.185	0.009	0.009	0.000	0.000	0.000	0.000
378	A	377	ARG	1	0.816	0.898	33.346	0.123	0.123	0.000	0.000	0.000	0.000
379	A	378	THR	0	-0.020	-0.031	30.228	-0.013	-0.013	0.000	0.000	0.000	0.000
380	A	379	ALA	0	-0.020	-0.001	31.794	0.010	0.010	0.000	0.000	0.000	0.000
381	A	380	PHE	0	-0.016	-0.008	30.938	-0.010	-0.010	0.000	0.000	0.000	0.000
382	A	381	LEU	0	-0.014	-0.007	29.333	0.006	0.006	0.000	0.000	0.000	0.000
383	A	382	ASN	0	0.001	-0.014	30.622	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	383	LYS	1	0.843	0.901	31.597	0.064	0.064	0.000	0.000	0.000	0.000
385	A	384	GLU	-1	-0.928	-0.955	33.144	-0.062	-0.062	0.000	0.000	0.000	0.000
386	A	385	LEU	0	-0.026	-0.005	35.743	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	386	LEU	0	-0.034	-0.004	34.297	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	387	ARG	1	0.757	0.837	35.478	0.076	0.076	0.000	0.000	0.000	0.000
389	A	388	ILE	0	-0.031	-0.015	35.812	-0.008	-0.008	0.000	0.000	0.000	0.000
390	A	389	HIS	0	0.019	0.002	37.965	0.003	0.003	0.000	0.000	0.000	0.000
391	A	390	ALA	0	-0.021	-0.010	38.797	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	391	GLY	0	0.065	0.014	41.315	0.004	0.004	0.000	0.000	0.000	0.000
393	A	392	ALA	0	-0.004	0.024	43.662	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	393	GLY	0	0.000	-0.005	46.322	0.002	0.002	0.000	0.000	0.000	0.000
395	A	394	ILE	0	-0.013	0.006	47.440	0.001	0.001	0.000	0.000	0.000	0.000
396	A	395	VAL	0	0.053	0.004	50.796	0.001	0.001	0.000	0.000	0.000	0.000
397	A	396	TYR	0	-0.011	-0.030	53.212	0.002	0.002	0.000	0.000	0.000	0.000
398	A	397	ASP	-1	-0.821	-0.902	56.053	-0.040	-0.040	0.000	0.000	0.000	0.000
399	A	398	SER	0	-0.011	-0.022	53.144	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	399	ASN	0	-0.008	0.007	55.084	0.001	0.001	0.000	0.000	0.000	0.000
401	A	400	PRO	0	0.022	0.007	54.750	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	401	GLU	-1	-0.843	-0.888	54.032	-0.044	-0.044	0.000	0.000	0.000	0.000
403	A	402	SER	0	-0.027	-0.027	53.704	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	403	GLU	-1	-0.757	-0.869	50.266	-0.052	-0.052	0.000	0.000	0.000	0.000
405	A	404	TYR	0	-0.011	0.009	49.326	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	405	PHE	0	0.005	-0.011	49.269	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	406	GLU	-1	-0.840	-0.887	45.115	-0.074	-0.074	0.000	0.000	0.000	0.000
408	A	407	THR	0	-0.015	-0.002	44.895	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	408	GLU	-1	-0.664	-0.811	44.508	-0.070	-0.070	0.000	0.000	0.000	0.000
410	A	409	HIS	0	-0.038	0.000	44.959	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	410	LYS	1	0.843	0.889	40.898	0.069	0.069	0.000	0.000	0.000	0.000
412	A	411	LEU	0	0.014	0.005	40.415	-0.006	-0.006	0.000	0.000	0.000	0.000
413	A	412	LYS	1	0.846	0.930	41.726	0.068	0.068	0.000	0.000	0.000	0.000
414	A	413	ALA	0	0.007	0.026	38.564	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	414	LEU	0	0.023	0.008	35.068	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	415	LYS	1	0.852	0.918	37.759	0.066	0.066	0.000	0.000	0.000	0.000
417	A	416	THR	0	-0.052	-0.033	39.178	0.002	0.002	0.000	0.000	0.000	0.000
418	A	417	ALA	0	-0.017	0.001	34.056	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	418	ILE	0	-0.011	-0.008	34.560	-0.007	-0.007	0.000	0.000	0.000	0.000
420	A	419	GLY	0	0.011	0.018	36.043	0.001	0.001	0.000	0.000	0.000	0.000
421	A	420	VAL	0	-0.017	-0.001	38.378	0.004	0.004	0.000	0.000	0.000	0.000
422	A	421	ARG	1	0.871	0.937	40.872	0.088	0.088	0.000	0.000	0.000	0.000

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