FMO DATABASE

FMODB ID: 6G38Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-8008074.638157
FMO2-HF: Nuclear repulsion	7842047.148252
FMO2-HF: Total energy	-166027.489905
FMO2-MP2: Total energy	-166517.572987

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.
-6.358	-1.844	0.126	-2.368	-2.272	0.001

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	-0.875	-0.922	3.829	-4.059	-0.832	-0.024	-1.802	-1.401	0.004
4	A	3	VAL	0	-0.040	-0.012	6.922	0.088	0.088	0.000	0.000	0.000	0.000
5	A	4	HIS	0	-0.038	-0.022	8.835	0.342	0.342	0.000	0.000	0.000	0.000
6	A	5	PRO	0	0.024	0.015	13.094	0.060	0.060	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.056	-0.045	16.898	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	7	SER	0	-0.064	-0.037	18.325	0.006	0.006	0.000	0.000	0.000	0.000
9	A	8	GLU	-1	-0.916	-0.961	17.333	-0.386	-0.386	0.000	0.000	0.000	0.000
10	A	9	PHE	0	-0.035	-0.008	11.042	-0.054	-0.054	0.000	0.000	0.000	0.000
11	A	10	ALA	0	0.020	0.032	16.407	0.065	0.065	0.000	0.000	0.000	0.000
12	A	11	SER	0	-0.049	-0.041	18.375	0.011	0.011	0.000	0.000	0.000	0.000
13	A	12	PRO	0	0.035	-0.001	17.634	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	13	PHE	0	0.005	-0.011	18.360	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.938	-0.965	19.810	-0.383	-0.383	0.000	0.000	0.000	0.000
16	A	15	VAL	0	0.049	0.036	13.388	0.013	0.013	0.000	0.000	0.000	0.000
17	A	16	PHE	0	0.009	-0.001	16.052	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.847	0.923	17.717	0.329	0.329	0.000	0.000	0.000	0.000
19	A	18	CYS	0	-0.041	-0.041	16.413	0.037	0.037	0.000	0.000	0.000	0.000
20	A	19	ILE	0	0.090	0.054	12.294	0.034	0.034	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.817	-0.906	16.042	-0.163	-0.163	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.791	0.865	19.237	0.270	0.270	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.890	-0.920	16.482	-0.321	-0.321	0.000	0.000	0.000	0.000
24	A	23	PHE	0	-0.020	-0.010	12.524	0.043	0.043	0.000	0.000	0.000	0.000
25	A	24	LYS	1	0.806	0.887	17.814	0.075	0.075	0.000	0.000	0.000	0.000
26	A	25	VAL	0	0.008	0.004	17.545	0.015	0.015	0.000	0.000	0.000	0.000
27	A	26	ALA	0	0.025	0.014	16.374	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.008	-0.006	16.639	0.048	0.048	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.046	-0.005	16.960	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.003	0.000	18.670	0.049	0.049	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.754	-0.854	19.738	-0.364	-0.364	0.000	0.000	0.000	0.000
32	A	31	SER	0	-0.021	0.013	22.319	0.027	0.027	0.000	0.000	0.000	0.000
33	A	32	ILE	0	-0.010	-0.020	24.542	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	33	GLY	0	0.054	0.010	27.415	0.003	0.003	0.000	0.000	0.000	0.000
35	A	34	GLY	0	0.031	0.024	30.227	0.002	0.002	0.000	0.000	0.000	0.000
36	A	35	PRO	0	0.056	0.010	32.747	0.002	0.002	0.000	0.000	0.000	0.000
37	A	36	GLN	0	-0.018	0.021	30.116	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	37	TYR	0	-0.005	-0.025	29.818	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	38	LYS	1	0.877	0.938	25.106	0.237	0.237	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.052	0.042	24.916	0.003	0.003	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.906	0.963	22.779	0.166	0.166	0.000	0.000	0.000	0.000
42	A	41	TYR	0	-0.006	-0.029	17.630	0.010	0.010	0.000	0.000	0.000	0.000
43	A	42	SER	0	-0.018	-0.012	18.151	0.040	0.040	0.000	0.000	0.000	0.000
44	A	43	VAL	0	-0.014	0.008	14.268	-0.070	-0.070	0.000	0.000	0.000	0.000
45	A	44	ILE	0	0.013	0.023	13.186	0.082	0.082	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.008	-0.004	11.999	-0.120	-0.120	0.000	0.000	0.000	0.000
47	A	46	TRP	0	0.050	0.013	9.323	0.057	0.057	0.000	0.000	0.000	0.000
48	A	47	SER	0	-0.034	-0.007	11.663	-0.059	-0.059	0.000	0.000	0.000	0.000
49	A	48	THR	0	-0.107	-0.076	10.595	0.004	0.004	0.000	0.000	0.000	0.000
50	A	49	ASN	0	-0.024	-0.016	13.489	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	50	GLY	0	0.010	0.019	15.966	0.011	0.011	0.000	0.000	0.000	0.000
52	A	51	TYR	0	-0.043	-0.020	17.775	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	52	LEU	0	-0.007	0.019	20.310	0.019	0.019	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.819	0.900	23.017	0.019	0.019	0.000	0.000	0.000	0.000
55	A	54	ILE	0	-0.020	-0.009	25.491	0.010	0.010	0.000	0.000	0.000	0.000
56	A	55	HIS	0	0.030	-0.003	28.696	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.907	-0.947	31.574	0.024	0.024	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.820	-0.910	32.417	0.002	0.002	0.000	0.000	0.000	0.000
59	A	58	PRO	0	0.040	0.002	28.948	0.006	0.006	0.000	0.000	0.000	0.000
60	A	59	VAL	0	-0.013	0.006	28.630	0.004	0.004	0.000	0.000	0.000	0.000
61	A	60	ASN	0	-0.018	-0.008	29.301	0.010	0.010	0.000	0.000	0.000	0.000
62	A	61	ILE	0	0.036	0.013	26.400	0.008	0.008	0.000	0.000	0.000	0.000
63	A	62	LEU	0	0.016	0.003	23.575	0.011	0.011	0.000	0.000	0.000	0.000
64	A	63	ASN	0	-0.015	-0.036	24.336	0.013	0.013	0.000	0.000	0.000	0.000
65	A	64	GLY	0	-0.062	-0.008	25.235	0.010	0.010	0.000	0.000	0.000	0.000
66	A	65	TYR	0	-0.027	-0.021	20.508	0.012	0.012	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.021	-0.016	19.838	0.010	0.010	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.793	0.893	19.753	-0.215	-0.215	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.823	-0.909	17.259	0.262	0.262	0.000	0.000	0.000	0.000
70	A	69	LEU	0	-0.031	0.012	15.418	0.046	0.046	0.000	0.000	0.000	0.000
71	A	70	LYS	1	0.967	0.982	9.470	-0.801	-0.801	0.000	0.000	0.000	0.000
72	A	71	LEU	0	0.006	0.000	12.175	-0.074	-0.074	0.000	0.000	0.000	0.000
73	A	72	ALA	0	-0.052	-0.038	8.879	0.084	0.084	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.935	-0.965	8.547	-0.165	-0.165	0.000	0.000	0.000	0.000
75	A	74	ILE	0	-0.001	0.009	9.382	-0.184	-0.184	0.000	0.000	0.000	0.000
76	A	75	PRO	0	-0.014	0.010	11.909	0.112	0.112	0.000	0.000	0.000	0.000
77	A	76	GLY	0	0.044	0.014	15.549	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	77	LEU	0	-0.052	-0.028	17.544	0.012	0.012	0.000	0.000	0.000	0.000
79	A	78	PHE	0	0.008	0.011	13.568	0.025	0.025	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.901	0.946	13.287	0.135	0.135	0.000	0.000	0.000	0.000
81	A	80	GLY	0	0.091	0.058	12.347	0.058	0.058	0.000	0.000	0.000	0.000
82	A	81	GLY	0	0.017	0.007	13.054	0.030	0.030	0.000	0.000	0.000	0.000
83	A	82	MET	0	-0.050	-0.028	15.477	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	83	ILE	0	-0.002	0.003	15.694	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	84	GLY	0	0.071	0.011	19.473	0.011	0.011	0.000	0.000	0.000	0.000
86	A	85	TYR	0	-0.097	-0.045	22.643	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.001	0.000	26.353	0.012	0.012	0.000	0.000	0.000	0.000
88	A	87	SER	0	0.023	-0.006	29.474	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	88	TYR	0	0.074	0.015	32.561	0.004	0.004	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-0.811	-0.912	35.754	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.004	0.008	33.092	0.005	0.005	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.016	-0.014	35.169	0.005	0.005	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.751	0.847	37.732	0.022	0.022	0.000	0.000	0.000	0.000
94	A	93	PHE	0	-0.053	-0.017	34.789	0.003	0.003	0.000	0.000	0.000	0.000
95	A	94	TRP	0	-0.086	-0.070	32.051	0.000	0.000	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.860	-0.912	39.206	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	96	LYS	1	0.925	0.962	42.637	0.005	0.005	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.008	-0.008	41.933	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	98	ARG	1	0.902	0.958	45.692	0.013	0.013	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.803	-0.902	43.619	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.102	-0.055	46.685	0.002	0.002	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.835	0.921	46.027	0.022	0.022	0.000	0.000	0.000	0.000
103	A	102	PRO	0	0.028	0.040	44.406	0.001	0.001	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.040	0.020	39.106	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	104	ALA	0	0.008	0.019	39.393	0.001	0.001	0.000	0.000	0.000	0.000
106	A	105	GLU	-1	-0.739	-0.857	36.026	-0.055	-0.055	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.847	-0.927	35.169	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	107	TRP	0	-0.077	-0.043	29.252	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	108	PRO	0	-0.020	0.007	29.189	0.004	0.004	0.000	0.000	0.000	0.000
110	A	109	TYR	0	0.021	0.016	31.500	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	110	ALA	0	0.033	0.009	27.214	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	111	GLU	-1	-0.836	-0.918	24.585	-0.048	-0.048	0.000	0.000	0.000	0.000
113	A	112	PHE	0	0.017	0.003	21.130	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	113	PHE	0	0.028	0.005	14.650	0.021	0.021	0.000	0.000	0.000	0.000
115	A	114	THR	0	0.027	0.013	13.259	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	115	PRO	0	-0.070	-0.028	11.280	0.034	0.034	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.793	-0.864	9.089	0.187	0.187	0.000	0.000	0.000	0.000
118	A	117	ASN	0	-0.015	0.006	6.823	-0.418	-0.418	0.000	0.000	0.000	0.000
119	A	118	ILE	0	-0.003	-0.020	7.269	0.326	0.326	0.000	0.000	0.000	0.000
120	A	119	ILE	0	0.014	0.015	8.097	-0.365	-0.365	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.022	-0.011	10.653	0.220	0.220	0.000	0.000	0.000	0.000
122	A	121	TYR	0	0.034	0.007	13.348	-0.074	-0.074	0.000	0.000	0.000	0.000
123	A	122	ASP	-1	-0.789	-0.904	16.310	-0.291	-0.291	0.000	0.000	0.000	0.000
124	A	123	HIS	0	0.015	-0.026	18.092	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	124	ASN	0	-0.136	-0.070	21.261	0.029	0.029	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.856	-0.914	19.065	-0.259	-0.259	0.000	0.000	0.000	0.000
127	A	126	GLY	0	0.009	0.014	19.964	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	127	LYS	1	0.861	0.946	14.792	0.361	0.361	0.000	0.000	0.000	0.000
129	A	128	VAL	0	0.012	0.007	12.375	0.051	0.051	0.000	0.000	0.000	0.000
130	A	129	TYR	0	-0.025	-0.027	9.710	-0.091	-0.091	0.000	0.000	0.000	0.000
131	A	130	VAL	0	0.038	0.000	6.607	0.250	0.250	0.000	0.000	0.000	0.000
132	A	131	ASN	0	0.004	0.010	3.164	-2.105	-1.269	0.152	-0.482	-0.506	-0.003
133	A	132	ALA	0	-0.032	-0.042	4.165	1.067	1.269	-0.001	-0.036	-0.165	0.000
134	A	133	ASP	-1	-0.899	-0.925	4.297	-1.171	-0.922	-0.001	-0.048	-0.200	0.000
135	A	134	LEU	0	-0.048	-0.031	5.606	0.684	0.684	0.000	0.000	0.000	0.000
136	A	135	SER	0	-0.026	-0.002	8.458	-0.056	-0.056	0.000	0.000	0.000	0.000
137	A	136	SER	0	0.005	0.001	10.871	0.035	0.035	0.000	0.000	0.000	0.000
138	A	137	VAL	0	0.026	0.008	12.092	-0.088	-0.088	0.000	0.000	0.000	0.000
139	A	138	GLY	0	0.044	-0.005	13.834	0.011	0.011	0.000	0.000	0.000	0.000
140	A	139	GLY	0	-0.055	-0.004	17.293	0.017	0.017	0.000	0.000	0.000	0.000
141	A	140	CYS	0	0.006	0.017	20.246	0.018	0.018	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.018	0.018	22.291	0.025	0.025	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.898	-0.945	24.557	-0.245	-0.245	0.000	0.000	0.000	0.000
144	A	143	ILE	0	-0.045	-0.007	25.863	0.006	0.006	0.000	0.000	0.000	0.000
145	A	144	GLY	0	0.034	0.013	27.652	0.012	0.012	0.000	0.000	0.000	0.000
146	A	145	GLU	-1	-0.863	-0.929	30.128	-0.107	-0.107	0.000	0.000	0.000	0.000
147	A	146	PHE	0	-0.008	0.003	31.703	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.837	0.917	33.989	0.099	0.099	0.000	0.000	0.000	0.000
149	A	148	VAL	0	0.042	0.015	36.647	0.001	0.001	0.000	0.000	0.000	0.000
150	A	149	SER	0	0.020	0.000	39.105	0.002	0.002	0.000	0.000	0.000	0.000
151	A	150	PHE	0	-0.063	-0.021	42.309	0.000	0.000	0.000	0.000	0.000	0.000
152	A	151	TYR	0	-0.030	-0.005	42.427	0.002	0.002	0.000	0.000	0.000	0.000
153	A	152	ASP	-1	-0.781	-0.872	44.037	-0.043	-0.043	0.000	0.000	0.000	0.000
154	A	153	GLU	-1	-0.812	-0.920	44.763	-0.049	-0.049	0.000	0.000	0.000	0.000
155	A	154	SER	0	-0.088	-0.037	45.110	0.003	0.003	0.000	0.000	0.000	0.000
156	A	155	LEU	0	0.018	-0.005	47.021	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	156	ASN	0	0.033	0.044	49.615	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	157	LYS	1	0.793	0.848	51.877	0.039	0.039	0.000	0.000	0.000	0.000
159	A	158	ASN	0	0.057	0.019	53.747	0.001	0.001	0.000	0.000	0.000	0.000
160	A	159	SER	0	-0.045	-0.034	53.171	0.002	0.002	0.000	0.000	0.000	0.000
161	A	160	TYR	0	0.008	-0.028	47.675	0.001	0.001	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.770	-0.881	52.317	-0.035	-0.035	0.000	0.000	0.000	0.000
163	A	162	ARG	1	0.936	0.984	55.209	0.027	0.027	0.000	0.000	0.000	0.000
164	A	163	ILE	0	0.034	0.037	49.993	0.001	0.001	0.000	0.000	0.000	0.000
165	A	164	VAL	0	0.012	0.015	51.729	0.001	0.001	0.000	0.000	0.000	0.000
166	A	165	SER	0	-0.012	-0.015	54.125	0.001	0.001	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.913	-0.956	55.954	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	167	SER	0	-0.076	-0.053	52.780	0.001	0.001	0.000	0.000	0.000	0.000
169	A	168	LEU	0	0.022	0.008	54.784	0.001	0.001	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.848	-0.905	57.165	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	170	TYR	0	-0.031	-0.004	55.363	0.001	0.001	0.000	0.000	0.000	0.000
172	A	171	ILE	0	-0.014	0.012	53.035	0.001	0.001	0.000	0.000	0.000	0.000
173	A	172	ARG	1	0.816	0.897	56.692	0.023	0.023	0.000	0.000	0.000	0.000
174	A	173	SER	0	-0.102	-0.061	59.745	0.001	0.001	0.000	0.000	0.000	0.000
175	A	174	GLY	0	0.007	0.019	58.070	0.001	0.001	0.000	0.000	0.000	0.000
176	A	175	TYR	0	-0.083	-0.055	55.207	0.001	0.001	0.000	0.000	0.000	0.000
177	A	176	ILE	0	-0.032	-0.041	50.394	0.000	0.000	0.000	0.000	0.000	0.000
178	A	177	PHE	0	-0.059	-0.016	50.639	0.001	0.001	0.000	0.000	0.000	0.000
179	A	178	GLN	0	0.014	-0.026	46.236	0.000	0.000	0.000	0.000	0.000	0.000
180	A	179	VAL	0	-0.024	-0.003	47.599	0.001	0.001	0.000	0.000	0.000	0.000
181	A	180	VAL	0	-0.028	0.007	42.726	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	181	LEU	0	0.028	0.034	45.412	0.001	0.001	0.000	0.000	0.000	0.000
183	A	182	SER	0	-0.059	-0.066	42.521	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	183	ARG	1	0.773	0.856	44.136	0.052	0.052	0.000	0.000	0.000	0.000
185	A	184	PHE	0	-0.008	-0.013	40.902	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	185	TYR	0	-0.035	-0.041	41.613	0.003	0.003	0.000	0.000	0.000	0.000
187	A	186	ARG	1	0.787	0.858	39.820	0.042	0.042	0.000	0.000	0.000	0.000
188	A	187	TYR	0	-0.037	-0.021	38.873	0.002	0.002	0.000	0.000	0.000	0.000
189	A	188	ILE	0	0.080	0.052	38.518	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	189	PHE	0	-0.023	-0.040	31.533	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	190	SER	0	-0.002	0.013	34.550	0.003	0.003	0.000	0.000	0.000	0.000
192	A	191	GLY	0	0.038	0.002	32.512	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	192	ASP	-1	-0.727	-0.859	26.709	-0.198	-0.198	0.000	0.000	0.000	0.000
194	A	193	PRO	0	0.077	0.031	27.000	0.002	0.002	0.000	0.000	0.000	0.000
195	A	194	LEU	0	0.019	0.022	22.337	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	195	ARG	1	0.833	0.911	26.537	0.157	0.157	0.000	0.000	0.000	0.000
197	A	196	ILE	0	0.001	0.004	29.916	0.002	0.002	0.000	0.000	0.000	0.000
198	A	197	TYR	0	0.023	-0.012	23.387	0.012	0.012	0.000	0.000	0.000	0.000
199	A	198	TYR	0	-0.009	-0.003	28.006	0.005	0.005	0.000	0.000	0.000	0.000
200	A	199	ASN	0	-0.033	-0.024	28.881	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	200	LEU	0	-0.013	0.013	29.871	0.006	0.006	0.000	0.000	0.000	0.000
202	A	201	ARG	1	0.869	0.910	23.098	0.279	0.279	0.000	0.000	0.000	0.000
203	A	202	ARG	1	0.848	0.931	29.478	0.147	0.147	0.000	0.000	0.000	0.000
204	A	203	ILE	0	-0.024	-0.012	32.475	0.006	0.006	0.000	0.000	0.000	0.000
205	A	204	ASN	0	-0.088	-0.041	33.685	0.011	0.011	0.000	0.000	0.000	0.000
206	A	205	PRO	0	0.088	0.073	30.497	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	206	SER	0	-0.009	-0.031	29.478	0.008	0.008	0.000	0.000	0.000	0.000
208	A	207	PRO	0	-0.057	-0.028	27.409	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	208	TYR	0	0.047	0.024	26.104	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	209	MET	0	-0.027	0.030	24.748	0.019	0.019	0.000	0.000	0.000	0.000
211	A	210	PHE	0	0.008	-0.009	23.216	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	211	TYR	0	-0.041	-0.038	21.942	0.021	0.021	0.000	0.000	0.000	0.000
213	A	212	LEU	0	-0.028	-0.004	20.580	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	213	LYS	1	0.876	0.939	20.882	0.204	0.204	0.000	0.000	0.000	0.000
215	A	214	PHE	0	0.010	-0.003	20.879	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	215	ASP	-1	-0.815	-0.913	22.618	-0.055	-0.055	0.000	0.000	0.000	0.000
217	A	216	GLU	-1	-0.797	-0.877	24.183	-0.057	-0.057	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.791	0.899	26.693	0.056	0.056	0.000	0.000	0.000	0.000
219	A	218	TYR	0	-0.053	-0.037	24.298	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	219	LEU	0	-0.009	0.001	25.986	0.013	0.013	0.000	0.000	0.000	0.000
221	A	220	ILE	0	-0.013	0.004	26.065	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	221	GLY	0	0.057	0.013	27.600	0.014	0.014	0.000	0.000	0.000	0.000
223	A	222	SER	0	-0.046	-0.017	28.070	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	223	SER	0	0.033	-0.007	29.343	0.010	0.010	0.000	0.000	0.000	0.000
225	A	224	PRO	0	-0.051	-0.022	31.181	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	225	GLU	-1	-0.787	-0.896	33.335	-0.067	-0.067	0.000	0.000	0.000	0.000
227	A	226	LEU	0	0.001	0.016	28.429	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	227	LEU	0	-0.042	-0.016	30.966	0.006	0.006	0.000	0.000	0.000	0.000
229	A	228	PHE	0	-0.012	-0.013	27.730	0.007	0.007	0.000	0.000	0.000	0.000
230	A	229	ARG	1	0.834	0.895	26.026	0.107	0.107	0.000	0.000	0.000	0.000
231	A	230	VAL	0	-0.057	-0.034	26.165	0.011	0.011	0.000	0.000	0.000	0.000
232	A	231	GLN	0	0.026	0.003	23.835	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	232	ASP	-1	-0.864	-0.944	23.283	-0.048	-0.048	0.000	0.000	0.000	0.000
234	A	233	ASN	0	-0.093	-0.059	25.777	0.009	0.009	0.000	0.000	0.000	0.000
235	A	234	ILE	0	-0.029	-0.003	28.608	0.005	0.005	0.000	0.000	0.000	0.000
236	A	235	VAL	0	0.000	-0.009	29.495	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	236	GLU	-1	-0.788	-0.863	30.225	-0.081	-0.081	0.000	0.000	0.000	0.000
238	A	237	THR	0	-0.015	-0.030	31.937	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	238	TYR	0	-0.020	-0.043	31.750	0.002	0.002	0.000	0.000	0.000	0.000
240	A	239	PRO	0	0.000	0.017	36.475	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	240	ILE	0	0.015	0.010	36.210	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	241	ALA	0	0.004	-0.002	40.671	0.002	0.002	0.000	0.000	0.000	0.000
243	A	242	GLY	0	0.062	0.045	44.138	0.000	0.000	0.000	0.000	0.000	0.000
244	A	243	THR	0	-0.028	-0.033	43.310	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	244	ARG	1	0.767	0.863	45.144	0.055	0.055	0.000	0.000	0.000	0.000
246	A	245	PRO	0	0.043	0.012	44.926	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	246	ARG	1	0.795	0.885	40.763	0.088	0.088	0.000	0.000	0.000	0.000
248	A	247	GLY	0	0.037	0.022	44.936	0.003	0.003	0.000	0.000	0.000	0.000
249	A	248	ALA	0	-0.060	-0.017	46.928	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	249	ASP	-1	-0.824	-0.922	48.648	-0.062	-0.062	0.000	0.000	0.000	0.000
251	A	250	GLN	0	-0.077	-0.050	46.419	0.002	0.002	0.000	0.000	0.000	0.000
252	A	251	GLU	-1	-0.852	-0.922	49.217	-0.050	-0.050	0.000	0.000	0.000	0.000
253	A	252	GLU	-1	-0.924	-0.964	50.755	-0.061	-0.061	0.000	0.000	0.000	0.000
254	A	253	ASP	-1	-0.672	-0.825	45.655	-0.074	-0.074	0.000	0.000	0.000	0.000
255	A	254	LEU	0	-0.014	0.009	48.929	0.001	0.001	0.000	0.000	0.000	0.000
256	A	255	LYS	1	0.858	0.917	50.617	0.052	0.052	0.000	0.000	0.000	0.000
257	A	256	LEU	0	0.032	0.035	48.912	0.002	0.002	0.000	0.000	0.000	0.000
258	A	257	GLU	-1	-0.844	-0.919	46.314	-0.062	-0.062	0.000	0.000	0.000	0.000
259	A	258	LEU	0	0.017	-0.024	48.786	0.002	0.002	0.000	0.000	0.000	0.000
260	A	259	GLU	-1	-0.842	-0.902	51.852	-0.047	-0.047	0.000	0.000	0.000	0.000
261	A	260	LEU	0	-0.061	-0.009	46.065	0.002	0.002	0.000	0.000	0.000	0.000
262	A	261	MET	0	-0.013	-0.007	49.546	0.002	0.002	0.000	0.000	0.000	0.000
263	A	262	ASN	0	-0.054	-0.024	51.355	0.004	0.004	0.000	0.000	0.000	0.000
264	A	263	SER	0	-0.029	-0.033	51.934	0.003	0.003	0.000	0.000	0.000	0.000
265	A	264	GLU	-1	-0.968	-0.979	53.166	-0.030	-0.030	0.000	0.000	0.000	0.000
266	A	265	LYS	1	0.907	0.953	52.923	0.037	0.037	0.000	0.000	0.000	0.000
267	A	266	ASP	-1	-0.774	-0.876	48.825	-0.048	-0.048	0.000	0.000	0.000	0.000
268	A	267	LYS	1	0.843	0.915	48.877	0.038	0.038	0.000	0.000	0.000	0.000
269	A	268	ALA	0	-0.012	0.010	49.790	0.000	0.000	0.000	0.000	0.000	0.000
270	A	269	GLU	-1	-0.853	-0.913	46.490	-0.046	-0.046	0.000	0.000	0.000	0.000
271	A	270	HIS	0	-0.006	0.022	42.365	0.001	0.001	0.000	0.000	0.000	0.000
272	A	271	LEU	0	0.008	-0.001	45.716	0.000	0.000	0.000	0.000	0.000	0.000
273	A	272	MET	0	-0.001	0.012	46.754	0.002	0.002	0.000	0.000	0.000	0.000
274	A	273	LEU	0	0.012	0.005	42.373	0.001	0.001	0.000	0.000	0.000	0.000
275	A	274	VAL	0	0.009	0.013	42.579	0.000	0.000	0.000	0.000	0.000	0.000
276	A	275	ASP	-1	-0.850	-0.913	43.177	-0.026	-0.026	0.000	0.000	0.000	0.000
277	A	276	LEU	0	-0.050	-0.018	41.447	0.002	0.002	0.000	0.000	0.000	0.000
278	A	277	ALA	0	0.035	0.011	39.107	0.002	0.002	0.000	0.000	0.000	0.000
279	A	278	ARG	1	0.839	0.893	39.706	0.027	0.027	0.000	0.000	0.000	0.000
280	A	279	ASN	0	-0.061	-0.027	41.774	0.005	0.005	0.000	0.000	0.000	0.000
281	A	280	ASP	-1	-0.791	-0.894	38.245	-0.024	-0.024	0.000	0.000	0.000	0.000
282	A	281	LEU	0	0.030	0.014	35.296	0.003	0.003	0.000	0.000	0.000	0.000
283	A	282	GLY	0	0.002	0.003	37.951	0.004	0.004	0.000	0.000	0.000	0.000
284	A	283	LYS	1	0.756	0.888	38.719	0.023	0.023	0.000	0.000	0.000	0.000
285	A	284	VAL	0	-0.021	-0.028	34.238	0.005	0.005	0.000	0.000	0.000	0.000
286	A	285	CYS	0	0.004	0.014	35.912	0.002	0.002	0.000	0.000	0.000	0.000
287	A	286	VAL	0	-0.049	-0.019	36.520	0.003	0.003	0.000	0.000	0.000	0.000
288	A	287	PRO	0	0.031	0.022	39.068	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	288	GLY	0	0.036	0.021	42.737	0.001	0.001	0.000	0.000	0.000	0.000
290	A	289	THR	0	-0.046	-0.061	37.953	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	290	VAL	0	0.002	0.002	38.923	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	291	LYS	1	0.839	0.933	39.489	0.021	0.021	0.000	0.000	0.000	0.000
293	A	292	VAL	0	0.038	0.007	39.911	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	293	PRO	0	-0.078	-0.019	37.704	0.001	0.001	0.000	0.000	0.000	0.000
295	A	294	GLU	-1	-0.843	-0.925	37.609	-0.062	-0.062	0.000	0.000	0.000	0.000
296	A	295	LEU	0	-0.030	-0.019	41.575	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	296	MET	0	-0.045	-0.029	44.075	0.001	0.001	0.000	0.000	0.000	0.000
298	A	297	TYR	0	-0.030	-0.017	37.314	0.003	0.003	0.000	0.000	0.000	0.000
299	A	298	VAL	0	-0.002	0.000	42.897	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	299	GLU	-1	-0.905	-0.930	37.004	-0.091	-0.091	0.000	0.000	0.000	0.000
301	A	300	LYS	1	0.790	0.864	40.025	0.071	0.071	0.000	0.000	0.000	0.000
302	A	301	TYR	0	-0.037	-0.030	34.686	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	302	SER	0	-0.067	-0.060	35.560	0.002	0.002	0.000	0.000	0.000	0.000
304	A	303	HIS	0	-0.010	-0.009	37.847	0.004	0.004	0.000	0.000	0.000	0.000
305	A	304	VAL	0	-0.045	-0.011	39.820	0.005	0.005	0.000	0.000	0.000	0.000
306	A	305	GLN	0	0.007	0.005	41.022	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	306	HIS	0	0.076	0.046	38.861	0.006	0.006	0.000	0.000	0.000	0.000
308	A	307	ILE	0	-0.011	0.028	42.902	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	308	VAL	0	-0.036	-0.038	37.870	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	309	SER	0	0.079	0.019	40.213	0.004	0.004	0.000	0.000	0.000	0.000
311	A	310	LYS	1	0.814	0.923	32.388	0.070	0.070	0.000	0.000	0.000	0.000
312	A	311	VAL	0	-0.029	-0.022	37.271	0.005	0.005	0.000	0.000	0.000	0.000
313	A	312	ILE	0	0.027	0.003	34.556	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	313	GLY	0	0.024	0.006	34.861	0.004	0.004	0.000	0.000	0.000	0.000
315	A	314	THR	0	-0.029	-0.001	33.387	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	315	LEU	0	0.030	0.037	29.433	0.003	0.003	0.000	0.000	0.000	0.000
317	A	316	LYS	1	0.850	0.922	33.298	0.004	0.004	0.000	0.000	0.000	0.000
318	A	317	LYS	1	1.023	0.995	31.842	-0.023	-0.023	0.000	0.000	0.000	0.000
319	A	318	LYS	1	0.885	0.961	31.474	-0.018	-0.018	0.000	0.000	0.000	0.000
320	A	319	TYR	0	-0.082	-0.039	31.958	0.002	0.002	0.000	0.000	0.000	0.000
321	A	320	ASN	0	0.112	0.069	26.163	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	321	ALA	0	0.103	0.045	25.528	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	322	LEU	0	0.002	0.004	25.866	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	323	ASN	0	-0.007	-0.009	28.906	0.002	0.002	0.000	0.000	0.000	0.000
325	A	324	VAL	0	0.053	0.033	30.185	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	325	LEU	0	0.002	0.023	28.550	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	326	SER	0	-0.001	-0.004	31.525	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	327	ALA	0	-0.065	-0.013	34.521	0.000	0.000	0.000	0.000	0.000	0.000
329	A	328	THR	0	-0.006	-0.028	33.519	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	329	PHE	0	-0.075	0.019	32.058	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	330	PRO	0	0.023	0.005	35.794	0.005	0.005	0.000	0.000	0.000	0.000
332	A	331	ALA	0	0.113	0.032	36.000	0.003	0.003	0.000	0.000	0.000	0.000
333	A	332	GLY	0	0.029	0.018	37.744	0.002	0.002	0.000	0.000	0.000	0.000
334	A	333	THR	0	-0.010	-0.024	38.659	0.003	0.003	0.000	0.000	0.000	0.000
335	A	334	VAL	0	-0.051	-0.014	37.276	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	335	SER	0	-0.011	-0.016	40.542	0.003	0.003	0.000	0.000	0.000	0.000
337	A	336	GLY	0	0.060	0.020	42.897	0.001	0.001	0.000	0.000	0.000	0.000
338	A	337	ALA	0	-0.055	-0.015	45.321	0.001	0.001	0.000	0.000	0.000	0.000
339	A	338	PRO	0	0.090	0.028	47.941	0.000	0.000	0.000	0.000	0.000	0.000
340	A	339	LYS	1	0.892	0.939	39.312	0.033	0.033	0.000	0.000	0.000	0.000
341	A	340	PRO	0	0.045	0.035	45.605	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	341	MET	0	-0.012	0.008	46.658	0.001	0.001	0.000	0.000	0.000	0.000
343	A	342	ALA	0	0.071	0.035	46.548	0.000	0.000	0.000	0.000	0.000	0.000
344	A	343	MET	0	0.000	0.009	41.925	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	344	ASN	0	-0.054	-0.038	45.509	0.001	0.001	0.000	0.000	0.000	0.000
346	A	345	ILE	0	-0.003	0.010	48.325	0.000	0.000	0.000	0.000	0.000	0.000
347	A	346	ILE	0	0.002	0.010	44.001	0.000	0.000	0.000	0.000	0.000	0.000
348	A	347	GLU	-1	-0.753	-0.831	44.834	-0.022	-0.022	0.000	0.000	0.000	0.000
349	A	348	THR	0	-0.086	-0.053	47.198	0.002	0.002	0.000	0.000	0.000	0.000
350	A	349	LEU	0	-0.019	-0.011	50.270	0.000	0.000	0.000	0.000	0.000	0.000
351	A	350	GLU	-1	-0.732	-0.798	44.046	-0.042	-0.042	0.000	0.000	0.000	0.000
352	A	351	GLU	-1	-0.806	-0.886	47.334	-0.031	-0.031	0.000	0.000	0.000	0.000
353	A	352	TYR	0	-0.071	-0.061	42.814	0.001	0.001	0.000	0.000	0.000	0.000
354	A	353	LYS	1	0.729	0.857	40.401	0.017	0.017	0.000	0.000	0.000	0.000
355	A	354	ARG	1	0.774	0.839	38.544	0.040	0.040	0.000	0.000	0.000	0.000
356	A	355	GLY	0	0.020	0.027	35.952	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	356	PRO	0	0.020	0.001	31.197	0.001	0.001	0.000	0.000	0.000	0.000
358	A	357	TYR	0	0.027	0.018	33.052	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	358	ALA	0	-0.024	-0.023	35.365	0.006	0.006	0.000	0.000	0.000	0.000
360	A	359	GLY	0	0.024	0.016	33.011	0.005	0.005	0.000	0.000	0.000	0.000
361	A	360	ALA	0	-0.058	-0.038	29.912	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	361	VAL	0	-0.005	-0.001	24.572	0.005	0.005	0.000	0.000	0.000	0.000
363	A	362	GLY	0	0.011	0.003	23.630	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	363	PHE	0	-0.005	-0.001	19.238	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	364	ILE	0	-0.013	-0.010	20.338	0.009	0.009	0.000	0.000	0.000	0.000
366	A	365	SER	0	0.007	-0.026	17.387	-0.011	-0.011	0.000	0.000	0.000	0.000
367	A	366	ALA	0	-0.013	-0.008	14.751	0.024	0.024	0.000	0.000	0.000	0.000
368	A	367	ASP	-1	-0.845	-0.914	16.716	-0.037	-0.037	0.000	0.000	0.000	0.000
369	A	368	GLY	0	-0.050	-0.015	18.626	0.002	0.002	0.000	0.000	0.000	0.000
370	A	369	ASN	0	-0.016	0.024	20.279	0.005	0.005	0.000	0.000	0.000	0.000
371	A	370	ALA	0	-0.021	-0.025	21.580	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	371	GLU	-1	-0.834	-0.897	23.583	-0.153	-0.153	0.000	0.000	0.000	0.000
373	A	372	PHE	0	0.000	0.015	24.440	-0.008	-0.008	0.000	0.000	0.000	0.000
374	A	373	ALA	0	0.023	0.031	27.305	0.006	0.006	0.000	0.000	0.000	0.000
375	A	374	ILE	0	0.029	0.003	29.275	0.004	0.004	0.000	0.000	0.000	0.000
376	A	375	ALA	0	0.005	0.029	30.475	-0.009	-0.009	0.000	0.000	0.000	0.000
377	A	376	ILE	0	0.036	0.014	31.907	0.007	0.007	0.000	0.000	0.000	0.000
378	A	377	ARG	1	0.867	0.934	33.097	0.107	0.107	0.000	0.000	0.000	0.000
379	A	378	THR	0	-0.028	-0.043	30.052	-0.012	-0.012	0.000	0.000	0.000	0.000
380	A	379	ALA	0	-0.023	-0.001	31.618	0.009	0.009	0.000	0.000	0.000	0.000
381	A	380	PHE	0	-0.015	-0.011	30.967	-0.008	-0.008	0.000	0.000	0.000	0.000
382	A	381	LEU	0	0.004	0.006	29.332	0.006	0.006	0.000	0.000	0.000	0.000
383	A	382	ASN	0	0.008	-0.002	30.523	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	383	LYS	1	0.865	0.915	31.476	0.049	0.049	0.000	0.000	0.000	0.000
385	A	384	GLU	-1	-0.921	-0.949	33.061	-0.055	-0.055	0.000	0.000	0.000	0.000
386	A	385	LEU	0	-0.024	-0.001	35.853	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	386	LEU	0	-0.029	0.004	34.084	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	387	ARG	1	0.761	0.847	35.371	0.060	0.060	0.000	0.000	0.000	0.000
389	A	388	ILE	0	-0.044	-0.013	35.914	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	389	HIS	0	0.037	0.004	37.629	0.003	0.003	0.000	0.000	0.000	0.000
391	A	390	ALA	0	-0.013	-0.004	38.666	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	391	GLY	0	0.064	0.023	41.171	0.004	0.004	0.000	0.000	0.000	0.000
393	A	392	ALA	0	-0.010	0.017	43.723	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	393	GLY	0	-0.008	-0.005	46.210	0.002	0.002	0.000	0.000	0.000	0.000
395	A	394	ILE	0	-0.039	-0.011	47.311	0.000	0.000	0.000	0.000	0.000	0.000
396	A	395	VAL	0	0.071	0.015	50.923	0.001	0.001	0.000	0.000	0.000	0.000
397	A	396	TYR	0	-0.008	-0.028	53.316	0.001	0.001	0.000	0.000	0.000	0.000
398	A	397	ASP	-1	-0.856	-0.923	56.326	-0.032	-0.032	0.000	0.000	0.000	0.000
399	A	398	SER	0	-0.006	-0.007	53.010	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	399	ASN	0	0.013	0.021	55.378	0.000	0.000	0.000	0.000	0.000	0.000
401	A	400	PRO	0	0.035	0.001	55.015	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	401	GLU	-1	-0.860	-0.902	54.353	-0.038	-0.038	0.000	0.000	0.000	0.000
403	A	402	SER	0	-0.035	-0.036	53.802	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	403	GLU	-1	-0.783	-0.894	50.332	-0.044	-0.044	0.000	0.000	0.000	0.000
405	A	404	TYR	0	-0.012	0.009	49.550	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	405	PHE	0	0.014	-0.006	49.341	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	406	GLU	-1	-0.805	-0.860	45.259	-0.062	-0.062	0.000	0.000	0.000	0.000
408	A	407	THR	0	-0.014	-0.008	44.873	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	408	GLU	-1	-0.686	-0.808	44.568	-0.061	-0.061	0.000	0.000	0.000	0.000
410	A	409	HIS	0	-0.049	-0.037	44.646	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	410	LYS	1	0.823	0.883	41.261	0.057	0.057	0.000	0.000	0.000	0.000
412	A	411	LEU	0	0.003	0.000	40.498	-0.006	-0.006	0.000	0.000	0.000	0.000
413	A	412	LYS	1	0.865	0.946	41.216	0.060	0.060	0.000	0.000	0.000	0.000
414	A	413	ALA	0	0.019	0.032	38.468	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	414	LEU	0	0.032	0.015	34.894	-0.007	-0.007	0.000	0.000	0.000	0.000
416	A	415	LYS	1	0.866	0.937	37.419	0.059	0.059	0.000	0.000	0.000	0.000
417	A	416	THR	0	-0.078	-0.045	38.695	0.000	0.000	0.000	0.000	0.000	0.000
418	A	417	ALA	0	0.003	0.011	33.762	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	418	ILE	0	-0.023	-0.007	34.289	-0.008	-0.008	0.000	0.000	0.000	0.000
420	A	419	GLY	0	-0.002	0.002	35.889	0.000	0.000	0.000	0.000	0.000	0.000
421	A	420	VAL	0	-0.029	-0.007	38.213	0.004	0.004	0.000	0.000	0.000	0.000
422	A	421	ARG	1	0.891	0.947	40.667	0.080	0.080	0.000	0.000	0.000	0.000

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