FMO DATABASE

FMODB ID: GYN31

Calculation Name: 3UE3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UE3

Chain ID: A

ChEMBL ID:

UniProt ID: C0VN42

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	OptH
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	436
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7418370.028882
FMO2-HF: Nuclear repulsion	7252424.875539
FMO2-HF: Total energy	-165945.153343
FMO2-MP2: Total energy	-166426.886348

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:69:THR)

Summations of interaction energy for fragment #1(A:69:THR)

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.
-14.929	-7.608	10.182	-7.557	-9.945	-0.019

Interaction energy analysis for fragmet #1(A:69:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.037

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	71	ARG	1	0.913	0.958	3.792	2.604	4.819	-0.020	-1.134	-1.061	0.002
4	A	72	LEU	0	-0.021	0.004	5.595	0.267	0.267	0.000	0.000	0.000	0.000
5	A	73	GLU	-1	-0.911	-0.977	8.600	-0.702	-0.702	0.000	0.000	0.000	0.000
6	A	74	ALA	0	0.027	0.029	11.665	0.135	0.135	0.000	0.000	0.000	0.000
7	A	75	MET	0	-0.074	-0.024	14.324	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	76	ARG	1	0.816	0.898	17.725	0.354	0.354	0.000	0.000	0.000	0.000
9	A	77	GLY	0	0.031	0.028	20.181	0.017	0.017	0.000	0.000	0.000	0.000
10	A	78	VAL	0	-0.034	-0.027	23.225	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	79	ILE	0	0.010	0.019	26.552	0.014	0.014	0.000	0.000	0.000	0.000
12	A	80	SER	0	-0.018	-0.034	29.476	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	81	ASP	-1	-0.752	-0.862	32.638	-0.076	-0.076	0.000	0.000	0.000	0.000
14	A	82	ARG	1	0.842	0.909	36.094	0.054	0.054	0.000	0.000	0.000	0.000
15	A	83	HIS	0	-0.072	-0.034	38.606	0.009	0.009	0.000	0.000	0.000	0.000
16	A	84	GLY	0	0.011	0.022	34.715	0.004	0.004	0.000	0.000	0.000	0.000
17	A	85	VAL	0	-0.037	-0.009	34.326	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	86	PRO	0	-0.011	-0.010	30.971	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	87	LEU	0	-0.044	-0.033	31.844	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	88	ALA	0	-0.002	-0.003	27.950	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	89	ILE	0	0.004	0.011	26.291	0.010	0.010	0.000	0.000	0.000	0.000
22	A	90	SER	0	0.021	0.000	21.113	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	91	THR	0	-0.021	-0.006	22.937	0.018	0.018	0.000	0.000	0.000	0.000
24	A	92	PRO	0	0.001	0.002	18.994	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	93	ILE	0	-0.022	-0.015	18.583	0.045	0.045	0.000	0.000	0.000	0.000
26	A	94	MET	0	0.015	0.008	14.765	-0.062	-0.062	0.000	0.000	0.000	0.000
27	A	95	LYS	1	0.939	0.984	14.781	1.249	1.249	0.000	0.000	0.000	0.000
28	A	96	ILE	0	0.027	0.018	14.850	-0.092	-0.092	0.000	0.000	0.000	0.000
29	A	186	VAL	0	-0.001	-0.020	13.861	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	187	TYR	0	-0.048	-0.012	9.387	0.147	0.147	0.000	0.000	0.000	0.000
31	A	188	THR	0	-0.038	-0.019	11.897	0.015	0.015	0.000	0.000	0.000	0.000
32	A	189	GLU	-1	-0.866	-0.931	9.848	-2.509	-2.509	0.000	0.000	0.000	0.000
33	A	190	LYS	1	0.948	0.976	12.145	0.613	0.613	0.000	0.000	0.000	0.000
34	A	191	SER	0	0.035	0.018	13.005	-0.100	-0.100	0.000	0.000	0.000	0.000
35	A	192	TYR	0	0.021	0.003	15.011	0.144	0.144	0.000	0.000	0.000	0.000
36	A	193	LYS	1	0.941	0.981	18.664	0.348	0.348	0.000	0.000	0.000	0.000
37	A	194	ARG	1	0.804	0.872	22.167	0.283	0.283	0.000	0.000	0.000	0.000
38	A	195	TYR	0	-0.023	-0.016	24.621	0.003	0.003	0.000	0.000	0.000	0.000
39	A	196	TYR	0	0.001	-0.045	27.353	0.007	0.007	0.000	0.000	0.000	0.000
40	A	197	PRO	0	0.008	0.014	30.973	0.004	0.004	0.000	0.000	0.000	0.000
41	A	198	GLN	0	0.002	0.019	33.975	0.009	0.009	0.000	0.000	0.000	0.000
42	A	199	PRO	0	0.005	-0.006	35.111	0.003	0.003	0.000	0.000	0.000	0.000
43	A	200	GLN	0	0.057	0.025	36.362	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	201	PRO	0	-0.039	-0.007	39.362	0.001	0.001	0.000	0.000	0.000	0.000
45	A	202	ASN	0	0.040	0.009	36.089	0.011	0.011	0.000	0.000	0.000	0.000
46	A	203	ALA	0	0.040	0.046	34.730	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	204	GLN	0	-0.049	-0.023	34.874	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	205	ILE	0	-0.006	-0.003	35.496	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	206	ILE	0	0.034	0.005	30.365	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	207	GLY	0	-0.033	-0.001	30.728	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	208	LEU	0	0.017	-0.001	27.982	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	209	THR	0	0.003	0.011	23.103	0.006	0.006	0.000	0.000	0.000	0.000
53	A	210	ASN	0	-0.046	-0.014	21.487	0.034	0.034	0.000	0.000	0.000	0.000
54	A	211	SER	0	-0.122	-0.076	21.515	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	212	GLU	-1	-0.844	-0.932	17.475	-0.612	-0.612	0.000	0.000	0.000	0.000
56	A	213	GLY	0	0.060	0.045	17.354	-0.039	-0.039	0.000	0.000	0.000	0.000
57	A	214	ARG	1	0.890	0.946	19.513	0.418	0.418	0.000	0.000	0.000	0.000
58	A	215	GLY	0	0.027	0.008	21.347	0.007	0.007	0.000	0.000	0.000	0.000
59	A	216	ILE	0	-0.071	-0.046	24.936	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	217	GLU	-1	-0.858	-0.934	27.398	-0.189	-0.189	0.000	0.000	0.000	0.000
61	A	218	GLY	0	-0.008	-0.004	29.939	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	219	LEU	0	0.020	-0.008	30.777	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	220	GLU	-1	-0.701	-0.793	25.899	-0.256	-0.256	0.000	0.000	0.000	0.000
64	A	221	MET	0	-0.046	-0.017	25.811	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	222	GLN	0	-0.025	-0.022	26.759	0.001	0.001	0.000	0.000	0.000	0.000
66	A	223	LEU	0	-0.014	0.000	27.210	0.007	0.007	0.000	0.000	0.000	0.000
67	A	224	ASN	0	0.066	0.038	20.485	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	225	THR	0	-0.021	-0.021	20.613	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	226	ARG	1	0.856	0.910	20.988	0.084	0.084	0.000	0.000	0.000	0.000
70	A	227	LEU	0	-0.013	0.010	22.317	0.006	0.006	0.000	0.000	0.000	0.000
71	A	228	ALA	0	-0.044	-0.025	17.801	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	229	GLY	0	0.051	0.042	17.192	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	230	VAL	0	-0.045	-0.027	12.250	-0.056	-0.056	0.000	0.000	0.000	0.000
74	A	231	ASP	-1	-0.854	-0.925	9.269	-0.920	-0.920	0.000	0.000	0.000	0.000
75	A	232	GLY	0	0.053	0.021	8.581	0.140	0.140	0.000	0.000	0.000	0.000
76	A	233	GLU	-1	-0.949	-0.989	3.695	-0.659	-0.325	0.007	-0.092	-0.249	0.000
77	A	234	GLN	0	0.030	0.017	3.865	1.048	1.397	0.002	-0.097	-0.254	0.000
78	A	235	LYS	1	0.987	0.993	2.163	-13.313	-9.604	4.382	-4.506	-3.585	-0.023
79	A	236	ILE	0	-0.002	0.009	1.961	-3.893	-4.199	5.292	-1.303	-3.682	-0.001
80	A	246	LYS	1	0.949	0.984	7.238	-2.396	-2.396	0.000	0.000	0.000	0.000
81	A	247	VAL	0	-0.017	-0.027	9.044	-0.135	-0.135	0.000	0.000	0.000	0.000
82	A	248	SER	0	0.018	-0.013	8.438	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	249	GLU	-1	-1.001	-0.975	7.075	2.554	2.554	0.000	0.000	0.000	0.000
84	A	250	VAL	0	0.024	0.010	6.499	0.995	0.995	0.000	0.000	0.000	0.000
85	A	251	ILE	0	-0.073	-0.029	3.029	-0.623	0.397	0.519	-0.425	-1.114	0.003
86	A	252	LYS	1	0.900	0.959	6.808	-0.641	-0.641	0.000	0.000	0.000	0.000
87	A	253	GLU	-1	-0.889	-0.947	8.745	0.422	0.422	0.000	0.000	0.000	0.000
88	A	254	VAL	0	-0.034	-0.015	10.594	-0.110	-0.110	0.000	0.000	0.000	0.000
89	A	255	GLU	-1	-0.934	-0.954	12.404	0.143	0.143	0.000	0.000	0.000	0.000
90	A	256	SER	0	-0.034	-0.036	15.676	-0.083	-0.083	0.000	0.000	0.000	0.000
91	A	257	GLY	0	0.005	0.018	18.029	0.025	0.025	0.000	0.000	0.000	0.000
92	A	258	GLU	-1	-0.817	-0.896	20.287	-0.054	-0.054	0.000	0.000	0.000	0.000
93	A	259	ASN	0	0.001	-0.007	23.820	-0.037	-0.037	0.000	0.000	0.000	0.000
94	A	260	ILE	0	0.010	0.002	26.591	0.011	0.011	0.000	0.000	0.000	0.000
95	A	261	THR	0	-0.012	0.012	29.580	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	262	LEU	0	0.011	-0.010	32.824	0.003	0.003	0.000	0.000	0.000	0.000
97	A	263	SER	0	-0.014	-0.024	35.668	0.004	0.004	0.000	0.000	0.000	0.000
98	A	264	ILE	0	-0.019	-0.003	38.126	0.004	0.004	0.000	0.000	0.000	0.000
99	A	265	ASP	-1	-0.749	-0.843	39.471	-0.061	-0.061	0.000	0.000	0.000	0.000
100	A	266	SER	0	-0.016	-0.044	38.689	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	267	ARG	1	0.828	0.898	40.765	0.054	0.054	0.000	0.000	0.000	0.000
102	A	268	LEU	0	0.034	0.014	44.347	0.000	0.000	0.000	0.000	0.000	0.000
103	A	269	GLN	0	0.036	0.027	39.459	0.005	0.005	0.000	0.000	0.000	0.000
104	A	270	TYR	0	-0.047	-0.025	43.208	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	271	ILE	0	0.006	0.000	44.424	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	272	MET	0	0.002	0.023	46.132	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	273	TYR	0	0.016	-0.007	43.986	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	274	ARG	1	0.824	0.902	46.165	0.068	0.068	0.000	0.000	0.000	0.000
109	A	275	GLU	-1	-0.790	-0.877	48.589	-0.065	-0.065	0.000	0.000	0.000	0.000
110	A	276	LEU	0	-0.031	-0.017	46.903	0.002	0.002	0.000	0.000	0.000	0.000
111	A	277	THR	0	-0.018	-0.016	47.755	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	278	ALA	0	-0.021	0.003	50.014	0.001	0.001	0.000	0.000	0.000	0.000
113	A	279	ALA	0	-0.027	-0.019	53.518	0.002	0.002	0.000	0.000	0.000	0.000
114	A	280	GLY	0	0.042	0.011	52.091	0.002	0.002	0.000	0.000	0.000	0.000
115	A	281	VAL	0	-0.008	-0.007	51.909	0.000	0.000	0.000	0.000	0.000	0.000
116	A	282	ALA	0	-0.047	-0.022	54.444	0.002	0.002	0.000	0.000	0.000	0.000
117	A	283	ASN	0	-0.083	-0.056	56.804	0.005	0.005	0.000	0.000	0.000	0.000
118	A	284	ASN	0	0.004	0.014	55.986	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	285	ALA	0	-0.012	0.015	53.783	0.000	0.000	0.000	0.000	0.000	0.000
120	A	286	ARG	1	0.789	0.880	47.830	0.097	0.097	0.000	0.000	0.000	0.000
121	A	287	SER	0	-0.033	-0.034	48.034	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	288	ALA	0	0.008	0.013	48.978	0.005	0.005	0.000	0.000	0.000	0.000
123	A	289	THR	0	-0.009	0.009	45.926	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	290	ALA	0	-0.005	0.004	47.225	0.005	0.005	0.000	0.000	0.000	0.000
125	A	291	ILE	0	0.027	-0.002	44.725	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	292	ALA	0	-0.004	-0.003	46.656	0.004	0.004	0.000	0.000	0.000	0.000
127	A	293	VAL	0	0.014	-0.001	46.241	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	294	ASP	-1	-0.732	-0.837	47.145	-0.036	-0.036	0.000	0.000	0.000	0.000
129	A	295	VAL	0	-0.049	-0.043	48.746	0.000	0.000	0.000	0.000	0.000	0.000
130	A	296	LYS	1	0.872	0.936	51.061	0.027	0.027	0.000	0.000	0.000	0.000
131	A	297	THR	0	-0.013	-0.016	45.627	0.001	0.001	0.000	0.000	0.000	0.000
132	A	298	GLY	0	0.058	0.042	45.747	0.000	0.000	0.000	0.000	0.000	0.000
133	A	299	GLU	-1	-0.800	-0.896	41.780	-0.049	-0.049	0.000	0.000	0.000	0.000
134	A	300	ILE	0	-0.021	-0.014	41.460	0.000	0.000	0.000	0.000	0.000	0.000
135	A	301	LEU	0	0.021	0.018	42.034	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	302	ALA	0	0.001	-0.005	43.206	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	303	MET	0	-0.016	-0.010	41.663	0.003	0.003	0.000	0.000	0.000	0.000
138	A	304	THR	0	-0.002	-0.003	41.651	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	305	SER	0	-0.001	-0.015	43.261	0.005	0.005	0.000	0.000	0.000	0.000
140	A	306	TRP	0	0.023	0.063	43.998	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	307	PRO	0	0.021	-0.010	44.538	0.004	0.004	0.000	0.000	0.000	0.000
142	A	308	SER	0	0.032	-0.010	39.976	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	309	TYR	0	-0.024	-0.015	33.622	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	310	ASN	0	0.063	0.019	35.072	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	311	PRO	0	0.014	0.002	31.488	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	312	ASN	0	-0.031	-0.012	30.530	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	313	ASP	-1	-0.928	-0.947	30.979	-0.213	-0.213	0.000	0.000	0.000	0.000
148	A	314	LYS	1	0.948	0.950	25.817	0.357	0.357	0.000	0.000	0.000	0.000
149	A	315	GLY	0	-0.004	0.014	31.618	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	316	GLY	0	-0.010	-0.015	34.823	0.008	0.008	0.000	0.000	0.000	0.000
151	A	317	LEU	0	0.031	0.020	33.224	0.000	0.000	0.000	0.000	0.000	0.000
152	A	318	SER	0	0.004	-0.005	37.777	0.007	0.007	0.000	0.000	0.000	0.000
153	A	319	ASN	0	0.081	0.046	36.800	0.011	0.011	0.000	0.000	0.000	0.000
154	A	320	LYS	1	0.922	0.944	38.668	0.121	0.121	0.000	0.000	0.000	0.000
155	A	321	ASP	-1	-0.874	-0.962	41.859	-0.104	-0.104	0.000	0.000	0.000	0.000
156	A	322	ALA	0	0.012	0.003	40.471	0.003	0.003	0.000	0.000	0.000	0.000
157	A	323	MET	0	0.023	0.031	32.689	0.002	0.002	0.000	0.000	0.000	0.000
158	A	324	ARG	1	0.851	0.948	36.200	0.113	0.113	0.000	0.000	0.000	0.000
159	A	325	ASN	0	0.029	0.016	38.431	0.011	0.011	0.000	0.000	0.000	0.000
160	A	326	ARG	1	0.884	0.918	40.347	0.114	0.114	0.000	0.000	0.000	0.000
161	A	327	GLY	0	0.010	0.009	44.016	0.004	0.004	0.000	0.000	0.000	0.000
162	A	328	ALA	0	0.006	0.011	40.945	0.005	0.005	0.000	0.000	0.000	0.000
163	A	329	ILE	0	0.002	-0.001	40.156	0.002	0.002	0.000	0.000	0.000	0.000
164	A	330	ASP	-1	-0.881	-0.940	43.400	-0.095	-0.095	0.000	0.000	0.000	0.000
165	A	331	MET	0	-0.054	-0.003	47.054	0.004	0.004	0.000	0.000	0.000	0.000
166	A	332	PHE	0	-0.057	-0.043	49.891	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	333	GLU	-1	-0.890	-0.940	53.597	-0.055	-0.055	0.000	0.000	0.000	0.000
168	A	334	PRO	0	0.039	0.031	56.021	0.000	0.000	0.000	0.000	0.000	0.000
169	A	335	GLY	0	0.024	0.052	57.520	0.001	0.001	0.000	0.000	0.000	0.000
170	A	336	SER	0	-0.047	-0.064	61.237	0.002	0.002	0.000	0.000	0.000	0.000
171	A	337	THR	0	-0.032	-0.036	57.564	0.001	0.001	0.000	0.000	0.000	0.000
172	A	338	MET	0	0.084	0.045	56.674	0.001	0.001	0.000	0.000	0.000	0.000
173	A	339	LYS	1	0.785	0.899	60.700	0.041	0.041	0.000	0.000	0.000	0.000
174	A	340	PRO	0	0.009	-0.010	61.582	0.002	0.002	0.000	0.000	0.000	0.000
175	A	341	PHE	0	0.032	0.033	56.650	0.001	0.001	0.000	0.000	0.000	0.000
176	A	342	THR	0	-0.026	-0.021	61.764	0.001	0.001	0.000	0.000	0.000	0.000
177	A	343	VAL	0	-0.012	-0.010	64.825	0.001	0.001	0.000	0.000	0.000	0.000
178	A	344	ALA	0	0.036	0.018	62.839	0.001	0.001	0.000	0.000	0.000	0.000
179	A	345	ALA	0	0.017	0.010	63.821	0.001	0.001	0.000	0.000	0.000	0.000
180	A	346	ALA	0	-0.013	-0.011	65.342	0.001	0.001	0.000	0.000	0.000	0.000
181	A	347	LEU	0	-0.045	-0.017	67.450	0.001	0.001	0.000	0.000	0.000	0.000
182	A	348	GLU	-1	-0.870	-0.942	63.464	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	349	SER	0	-0.055	-0.026	67.602	0.001	0.001	0.000	0.000	0.000	0.000
184	A	350	GLY	0	0.016	0.012	69.953	0.001	0.001	0.000	0.000	0.000	0.000
185	A	351	GLN	0	-0.041	-0.021	72.781	0.000	0.000	0.000	0.000	0.000	0.000
186	A	352	TYR	0	-0.084	-0.076	72.611	0.000	0.000	0.000	0.000	0.000	0.000
187	A	353	THR	0	0.058	0.030	73.271	0.000	0.000	0.000	0.000	0.000	0.000
188	A	354	PRO	0	0.046	0.007	71.299	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	355	ASN	0	0.021	-0.015	73.472	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	356	SER	0	0.013	0.023	75.953	0.000	0.000	0.000	0.000	0.000	0.000
191	A	357	ILE	0	-0.015	-0.004	77.125	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	358	VAL	0	0.016	0.013	75.171	0.000	0.000	0.000	0.000	0.000	0.000
193	A	359	ASN	0	0.007	-0.007	78.517	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	360	THR	0	-0.055	-0.055	75.980	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	361	ALA	0	0.014	0.031	78.948	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	362	PRO	0	-0.047	-0.026	81.510	0.000	0.000	0.000	0.000	0.000	0.000
197	A	363	GLY	0	0.054	0.017	78.410	0.000	0.000	0.000	0.000	0.000	0.000
198	A	364	THR	0	-0.060	-0.036	77.133	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	365	MET	0	0.032	0.019	74.375	0.001	0.001	0.000	0.000	0.000	0.000
200	A	366	ARG	1	0.858	0.935	76.099	0.030	0.030	0.000	0.000	0.000	0.000
201	A	367	LEU	0	-0.013	0.010	70.571	0.001	0.001	0.000	0.000	0.000	0.000
202	A	368	GLY	0	0.074	0.040	73.205	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	369	TRP	0	0.029	-0.004	74.271	0.001	0.001	0.000	0.000	0.000	0.000
204	A	370	HIS	0	0.028	0.033	68.851	0.000	0.000	0.000	0.000	0.000	0.000
205	A	371	THR	0	-0.064	-0.036	73.169	0.001	0.001	0.000	0.000	0.000	0.000
206	A	372	ILE	0	0.010	0.019	70.661	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	373	ARG	1	1.001	0.986	72.645	0.039	0.039	0.000	0.000	0.000	0.000
208	A	374	ASP	-1	-0.709	-0.805	72.435	-0.035	-0.035	0.000	0.000	0.000	0.000
209	A	375	THR	0	-0.068	-0.047	71.253	0.000	0.000	0.000	0.000	0.000	0.000
210	A	376	HIS	0	0.022	0.010	74.156	0.000	0.000	0.000	0.000	0.000	0.000
211	A	377	ASN	0	0.045	0.017	77.488	0.000	0.000	0.000	0.000	0.000	0.000
212	A	378	TYR	0	0.010	-0.010	73.929	0.000	0.000	0.000	0.000	0.000	0.000
213	A	379	GLY	0	0.045	0.034	79.099	0.001	0.001	0.000	0.000	0.000	0.000
214	A	380	ALA	0	-0.004	0.023	80.076	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	381	LEU	0	-0.024	0.001	74.700	0.000	0.000	0.000	0.000	0.000	0.000
216	A	382	THR	0	0.057	0.030	76.091	0.000	0.000	0.000	0.000	0.000	0.000
217	A	383	LEU	0	0.048	0.014	70.753	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	384	THR	0	-0.013	-0.004	71.113	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	385	GLY	0	0.053	0.023	71.453	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	386	ILE	0	-0.030	-0.005	69.642	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	387	ILE	0	0.022	0.015	65.684	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	388	VAL	0	0.032	0.010	68.315	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	389	LYS	1	0.861	0.923	70.490	0.029	0.029	0.000	0.000	0.000	0.000
224	A	390	SER	0	0.040	0.036	67.111	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	391	SER	0	-0.036	-0.036	69.289	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	392	ASN	0	-0.023	-0.032	68.201	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	393	VAL	0	-0.021	-0.003	70.419	0.000	0.000	0.000	0.000	0.000	0.000
228	A	394	GLY	0	0.037	0.000	73.554	0.001	0.001	0.000	0.000	0.000	0.000
229	A	395	SER	0	-0.001	-0.004	68.015	0.001	0.001	0.000	0.000	0.000	0.000
230	A	396	ALA	0	0.010	0.006	69.942	0.000	0.000	0.000	0.000	0.000	0.000
231	A	397	LYS	1	0.908	0.944	71.012	0.027	0.027	0.000	0.000	0.000	0.000
232	A	398	LEU	0	0.016	0.026	69.976	0.001	0.001	0.000	0.000	0.000	0.000
233	A	399	ALA	0	0.012	0.013	68.502	0.001	0.001	0.000	0.000	0.000	0.000
234	A	400	LEU	0	-0.075	-0.047	69.899	0.000	0.000	0.000	0.000	0.000	0.000
235	A	401	SER	0	-0.061	0.006	73.129	0.001	0.001	0.000	0.000	0.000	0.000
236	A	402	LEU	0	0.007	0.024	68.260	0.001	0.001	0.000	0.000	0.000	0.000
237	A	403	PRO	0	0.051	0.030	68.892	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	404	LYS	1	0.913	0.956	66.478	0.031	0.031	0.000	0.000	0.000	0.000
239	A	405	GLU	-1	-0.928	-0.977	64.070	-0.027	-0.027	0.000	0.000	0.000	0.000
240	A	406	ALA	0	-0.013	0.002	63.589	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	407	LEU	0	0.023	0.012	63.048	0.000	0.000	0.000	0.000	0.000	0.000
242	A	408	PRO	0	0.002	0.000	59.808	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	409	SER	0	-0.019	-0.003	58.519	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	410	PHE	0	0.015	0.006	58.796	0.000	0.000	0.000	0.000	0.000	0.000
245	A	411	PHE	0	-0.011	-0.032	57.318	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	412	ARG	1	0.989	1.003	52.303	0.036	0.036	0.000	0.000	0.000	0.000
247	A	413	ARG	1	0.871	0.949	53.683	0.026	0.026	0.000	0.000	0.000	0.000
248	A	414	ALA	0	-0.035	-0.017	54.290	0.000	0.000	0.000	0.000	0.000	0.000
249	A	415	GLY	0	0.095	0.064	51.185	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	416	PHE	0	-0.047	-0.028	50.436	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	417	GLY	0	-0.019	-0.017	51.534	0.002	0.002	0.000	0.000	0.000	0.000
252	A	418	GLN	0	-0.087	-0.036	47.340	0.000	0.000	0.000	0.000	0.000	0.000
253	A	419	SER	0	0.024	0.036	42.436	0.002	0.002	0.000	0.000	0.000	0.000
254	A	420	SER	0	0.001	-0.015	43.401	0.004	0.004	0.000	0.000	0.000	0.000
255	A	421	ASP	-1	-0.879	-0.959	41.790	-0.051	-0.051	0.000	0.000	0.000	0.000
256	A	422	VAL	0	-0.036	-0.006	38.387	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	423	LYS	1	0.881	0.957	37.393	0.061	0.061	0.000	0.000	0.000	0.000
258	A	424	PHE	0	0.033	0.023	35.583	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	425	PRO	0	0.002	-0.013	32.932	0.003	0.003	0.000	0.000	0.000	0.000
260	A	426	GLY	0	-0.009	-0.007	35.639	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	427	GLU	-1	-0.874	-0.922	38.561	-0.079	-0.079	0.000	0.000	0.000	0.000
262	A	428	SER	0	0.001	0.007	41.233	0.003	0.003	0.000	0.000	0.000	0.000
263	A	429	ALA	0	0.032	0.004	44.733	0.002	0.002	0.000	0.000	0.000	0.000
264	A	430	GLY	0	0.007	0.010	46.843	0.004	0.004	0.000	0.000	0.000	0.000
265	A	431	LEU	0	-0.045	-0.033	50.068	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	432	LEU	0	0.002	-0.004	52.986	0.001	0.001	0.000	0.000	0.000	0.000
267	A	433	TYR	0	-0.013	0.008	55.280	0.000	0.000	0.000	0.000	0.000	0.000
268	A	434	SER	0	0.007	-0.024	57.892	0.001	0.001	0.000	0.000	0.000	0.000
269	A	435	ALA	0	0.026	-0.002	59.715	0.000	0.000	0.000	0.000	0.000	0.000
270	A	436	ASP	-1	-0.836	-0.896	60.674	-0.036	-0.036	0.000	0.000	0.000	0.000
271	A	437	LYN	0	-0.003	0.018	56.184	0.000	0.000	0.000	0.000	0.000	0.000
272	A	438	LEU	0	-0.003	-0.026	62.525	0.000	0.000	0.000	0.000	0.000	0.000
273	A	439	ASN	0	0.047	0.028	65.663	0.000	0.000	0.000	0.000	0.000	0.000
274	A	440	SER	0	0.044	0.028	67.870	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	441	SER	0	-0.027	-0.021	70.076	0.000	0.000	0.000	0.000	0.000	0.000
276	A	442	GLN	0	0.041	0.016	64.323	0.000	0.000	0.000	0.000	0.000	0.000
277	A	443	LEU	0	0.054	0.013	64.403	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	444	GLY	0	0.008	0.002	66.545	0.000	0.000	0.000	0.000	0.000	0.000
279	A	445	THR	0	-0.083	-0.060	65.265	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	446	MET	0	-0.002	0.011	60.987	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	447	ALA	0	0.050	0.045	62.959	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	448	TYR	0	-0.039	-0.021	65.272	0.000	0.000	0.000	0.000	0.000	0.000
283	A	449	GLY	0	-0.021	-0.010	61.105	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	450	TYR	0	-0.025	-0.032	60.501	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	451	GLY	0	0.019	0.037	60.528	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	452	LEU	0	-0.021	-0.010	56.607	0.001	0.001	0.000	0.000	0.000	0.000
287	A	453	ASN	0	-0.045	-0.036	52.501	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	454	ALA	0	0.035	0.014	51.892	0.001	0.001	0.000	0.000	0.000	0.000
289	A	455	THR	0	0.082	0.036	46.562	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	456	ILE	0	0.016	-0.010	47.873	0.004	0.004	0.000	0.000	0.000	0.000
291	A	457	LEU	0	0.040	0.022	42.981	0.003	0.003	0.000	0.000	0.000	0.000
292	A	458	GLN	0	0.013	-0.012	47.327	0.003	0.003	0.000	0.000	0.000	0.000
293	A	459	LEU	0	-0.008	-0.008	49.986	0.004	0.004	0.000	0.000	0.000	0.000
294	A	460	ALA	0	-0.037	-0.029	48.867	0.003	0.003	0.000	0.000	0.000	0.000
295	A	461	GLN	0	0.024	0.015	47.147	0.001	0.001	0.000	0.000	0.000	0.000
296	A	462	GLY	0	0.078	0.044	50.599	0.003	0.003	0.000	0.000	0.000	0.000
297	A	463	TYR	0	-0.057	-0.072	54.234	0.003	0.003	0.000	0.000	0.000	0.000
298	A	464	ALA	0	0.014	0.005	51.515	0.002	0.002	0.000	0.000	0.000	0.000
299	A	465	MET	0	-0.020	0.029	53.506	0.003	0.003	0.000	0.000	0.000	0.000
300	A	466	LEU	0	-0.030	-0.037	55.130	0.002	0.002	0.000	0.000	0.000	0.000
301	A	467	ALA	0	-0.040	-0.019	56.305	0.002	0.002	0.000	0.000	0.000	0.000
302	A	468	ASN	0	-0.014	0.004	53.237	0.002	0.002	0.000	0.000	0.000	0.000
303	A	469	HIS	0	-0.018	-0.024	56.488	0.001	0.001	0.000	0.000	0.000	0.000
304	A	470	GLY	0	0.033	0.006	58.345	0.001	0.001	0.000	0.000	0.000	0.000
305	A	471	VAL	0	-0.018	-0.002	52.642	0.000	0.000	0.000	0.000	0.000	0.000
306	A	472	GLU	-1	-0.939	-0.992	49.650	-0.044	-0.044	0.000	0.000	0.000	0.000
307	A	473	MET	0	-0.030	0.006	47.362	0.001	0.001	0.000	0.000	0.000	0.000
308	A	474	PRO	0	-0.010	-0.007	43.981	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	475	LEU	0	0.001	0.000	43.506	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	476	SER	0	0.005	0.002	39.517	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	477	LEU	0	0.004	-0.013	36.550	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	478	HIS	0	0.000	0.013	32.099	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	479	LYS	1	0.885	0.946	36.398	0.045	0.045	0.000	0.000	0.000	0.000
314	A	480	LEU	0	-0.056	-0.019	37.405	0.001	0.001	0.000	0.000	0.000	0.000
315	A	481	ASP	-1	-0.891	-0.952	37.105	-0.017	-0.017	0.000	0.000	0.000	0.000
316	A	482	GLN	0	-0.069	-0.034	39.043	0.007	0.007	0.000	0.000	0.000	0.000
317	A	483	VAL	0	0.014	0.011	42.092	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	484	PRO	0	-0.029	-0.015	43.680	0.003	0.003	0.000	0.000	0.000	0.000
319	A	485	GLU	-1	-0.885	-0.943	46.182	-0.016	-0.016	0.000	0.000	0.000	0.000
320	A	486	GLY	0	-0.010	0.001	48.618	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	487	ARG	1	0.883	0.936	45.983	0.041	0.041	0.000	0.000	0.000	0.000
322	A	488	GLN	0	-0.015	-0.004	52.073	0.000	0.000	0.000	0.000	0.000	0.000
323	A	489	VAL	0	-0.036	-0.017	54.272	0.001	0.001	0.000	0.000	0.000	0.000
324	A	490	LEU	0	-0.007	-0.026	56.911	0.000	0.000	0.000	0.000	0.000	0.000
325	A	491	ASP	-1	-0.852	-0.922	60.247	-0.017	-0.017	0.000	0.000	0.000	0.000
326	A	492	PRO	0	0.050	0.011	61.209	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	493	LYS	1	0.961	0.992	62.929	0.014	0.014	0.000	0.000	0.000	0.000
328	A	494	ILE	0	-0.015	0.003	64.658	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	495	ALA	0	0.022	0.013	60.799	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	496	ASP	-1	-0.819	-0.901	62.768	-0.023	-0.023	0.000	0.000	0.000	0.000
331	A	497	GLN	0	-0.030	-0.027	64.760	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	498	VAL	0	-0.003	-0.010	63.004	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	499	LEU	0	0.027	0.013	61.182	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	500	MET	0	-0.020	-0.011	63.850	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	501	MET	0	-0.081	-0.030	67.110	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	502	LEU	0	0.008	-0.001	61.096	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	503	GLU	-1	-0.766	-0.842	65.095	-0.029	-0.029	0.000	0.000	0.000	0.000
338	A	504	GLN	0	-0.018	-0.002	66.261	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	505	VAL	0	-0.040	0.001	65.703	0.000	0.000	0.000	0.000	0.000	0.000
340	A	506	THR	0	-0.063	-0.036	64.039	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	507	LEU	0	0.058	0.039	67.290	0.000	0.000	0.000	0.000	0.000	0.000
342	A	508	PRO	0	0.012	-0.010	70.888	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	509	GLY	0	-0.003	0.005	74.118	0.001	0.001	0.000	0.000	0.000	0.000
344	A	510	GLY	0	0.033	0.027	70.700	0.000	0.000	0.000	0.000	0.000	0.000
345	A	511	THR	0	-0.091	-0.063	68.448	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	512	ALA	0	0.016	0.006	64.120	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	513	LYS	1	0.928	0.972	65.494	0.034	0.034	0.000	0.000	0.000	0.000
348	A	514	GLN	0	-0.033	-0.020	64.232	0.002	0.002	0.000	0.000	0.000	0.000
349	A	515	ALA	0	-0.002	0.013	61.487	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	516	VAL	0	-0.016	-0.006	62.042	0.000	0.000	0.000	0.000	0.000	0.000
351	A	517	ILE	0	0.028	0.029	58.630	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	518	PRO	0	-0.037	-0.008	63.007	0.002	0.002	0.000	0.000	0.000	0.000
353	A	519	GLY	0	0.048	0.015	63.311	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	520	TYR	0	-0.016	-0.050	58.090	0.000	0.000	0.000	0.000	0.000	0.000
355	A	521	ARG	1	0.789	0.857	62.834	0.025	0.025	0.000	0.000	0.000	0.000
356	A	522	VAL	0	0.011	0.006	60.191	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	523	GLY	0	0.054	0.029	61.327	0.001	0.001	0.000	0.000	0.000	0.000
358	A	524	GLY	0	-0.035	-0.019	60.554	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	525	LYS	1	0.823	0.918	60.544	0.042	0.042	0.000	0.000	0.000	0.000
360	A	526	THR	0	0.002	0.011	60.349	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	527	GLY	0	0.023	-0.003	60.434	0.002	0.002	0.000	0.000	0.000	0.000
362	A	528	THR	0	-0.026	-0.023	60.408	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	529	ALA	0	0.036	0.042	56.931	0.002	0.002	0.000	0.000	0.000	0.000
364	A	530	HIS	1	0.847	0.910	58.513	0.053	0.053	0.000	0.000	0.000	0.000
365	A	531	LYS	1	0.949	0.977	53.502	0.080	0.080	0.000	0.000	0.000	0.000
366	A	532	LEU	0	0.016	-0.015	59.012	0.002	0.002	0.000	0.000	0.000	0.000
367	A	533	ARG	1	0.885	0.962	60.813	0.057	0.057	0.000	0.000	0.000	0.000
368	A	534	ALA	0	0.031	0.010	60.409	0.001	0.001	0.000	0.000	0.000	0.000
369	A	535	ASP	-1	-0.820	-0.918	61.952	-0.055	-0.055	0.000	0.000	0.000	0.000
370	A	536	ARG	1	0.929	0.955	62.845	0.058	0.058	0.000	0.000	0.000	0.000
371	A	537	LYS	1	0.936	1.000	66.066	0.052	0.052	0.000	0.000	0.000	0.000
372	A	538	GLY	0	-0.006	0.000	68.290	0.000	0.000	0.000	0.000	0.000	0.000
373	A	539	TYR	0	0.023	-0.001	62.219	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	540	SER	0	-0.018	0.003	61.420	0.001	0.001	0.000	0.000	0.000	0.000
375	A	541	ASN	0	0.022	0.004	63.748	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	542	SER	0	0.060	0.022	61.330	0.001	0.001	0.000	0.000	0.000	0.000
377	A	543	GLU	-1	-0.864	-0.924	55.981	-0.078	-0.078	0.000	0.000	0.000	0.000
378	A	544	TYR	0	0.002	-0.016	58.263	0.003	0.003	0.000	0.000	0.000	0.000
379	A	545	ARG	1	0.952	1.002	50.114	0.079	0.079	0.000	0.000	0.000	0.000
380	A	546	ALA	0	-0.029	-0.009	56.606	0.003	0.003	0.000	0.000	0.000	0.000
381	A	547	LEU	0	-0.016	-0.017	54.870	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	548	PHE	0	0.004	-0.013	56.239	0.003	0.003	0.000	0.000	0.000	0.000
383	A	549	ALA	0	0.032	0.034	55.737	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	550	GLY	0	-0.013	-0.016	56.052	0.002	0.002	0.000	0.000	0.000	0.000
385	A	551	VAL	0	0.012	0.001	55.918	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	552	ALA	0	0.019	0.015	56.796	0.001	0.001	0.000	0.000	0.000	0.000
387	A	553	PRO	0	0.005	0.021	56.552	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	554	VAL	0	-0.006	-0.038	60.032	0.001	0.001	0.000	0.000	0.000	0.000
389	A	555	SER	0	-0.094	-0.081	62.464	0.001	0.001	0.000	0.000	0.000	0.000
390	A	556	ASP	-1	-0.827	-0.899	58.249	-0.023	-0.023	0.000	0.000	0.000	0.000
391	A	557	PRO	0	-0.049	-0.003	57.150	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	558	ARG	1	0.815	0.872	49.352	0.037	0.037	0.000	0.000	0.000	0.000
393	A	559	LEU	0	-0.016	-0.014	49.798	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	560	ALA	0	0.031	0.032	51.649	0.002	0.002	0.000	0.000	0.000	0.000
395	A	561	MET	0	-0.054	-0.031	51.193	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	562	ILE	0	-0.051	-0.003	51.176	0.002	0.002	0.000	0.000	0.000	0.000
397	A	563	VAL	0	-0.009	0.000	51.167	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	564	VAL	0	-0.014	-0.017	51.132	0.003	0.003	0.000	0.000	0.000	0.000
399	A	565	VAL	0	0.022	0.010	51.997	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	566	GLU	-1	-0.885	-0.933	50.525	-0.087	-0.087	0.000	0.000	0.000	0.000
401	A	567	ASN	0	0.027	0.004	53.934	0.000	0.000	0.000	0.000	0.000	0.000
402	A	568	PRO	0	-0.015	0.011	56.853	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	569	GLN	0	-0.041	-0.027	58.507	0.000	0.000	0.000	0.000	0.000	0.000
404	A	570	GLY	0	0.077	0.043	61.346	0.000	0.000	0.000	0.000	0.000	0.000
405	A	571	ARG	1	0.894	0.941	62.656	0.053	0.053	0.000	0.000	0.000	0.000
406	A	572	TYR	0	0.014	0.008	64.442	0.002	0.002	0.000	0.000	0.000	0.000
407	A	573	TYR	0	-0.012	0.010	64.250	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	574	GLY	0	-0.005	-0.008	63.126	0.002	0.002	0.000	0.000	0.000	0.000
409	A	575	GLY	0	0.038	-0.003	60.656	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	576	LEU	0	-0.028	-0.009	61.017	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	577	VAL	0	0.000	0.004	58.918	0.001	0.001	0.000	0.000	0.000	0.000
412	A	578	ALA	0	0.019	0.008	56.682	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	579	ALA	0	-0.004	0.006	57.703	0.000	0.000	0.000	0.000	0.000	0.000
414	A	580	PRO	0	0.010	-0.006	59.860	0.001	0.001	0.000	0.000	0.000	0.000
415	A	581	VAL	0	-0.015	0.009	53.977	0.000	0.000	0.000	0.000	0.000	0.000
416	A	582	PHE	0	0.033	0.013	55.295	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	583	ALA	0	0.035	0.013	56.283	0.000	0.000	0.000	0.000	0.000	0.000
418	A	584	LYS	1	0.879	0.930	55.552	0.062	0.062	0.000	0.000	0.000	0.000
419	A	585	ILE	0	0.031	0.018	50.484	0.000	0.000	0.000	0.000	0.000	0.000
420	A	586	MET	0	0.029	0.034	53.042	0.000	0.000	0.000	0.000	0.000	0.000
421	A	587	GLN	0	0.004	0.003	54.920	0.000	0.000	0.000	0.000	0.000	0.000
422	A	588	GLU	-1	-0.839	-0.923	52.510	-0.058	-0.058	0.000	0.000	0.000	0.000
423	A	589	SER	0	-0.039	-0.036	50.596	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	590	LEU	0	-0.005	-0.002	51.519	0.001	0.001	0.000	0.000	0.000	0.000
425	A	591	ARG	1	0.908	0.963	54.255	0.038	0.038	0.000	0.000	0.000	0.000
426	A	592	LEU	0	-0.013	0.007	48.047	0.002	0.002	0.000	0.000	0.000	0.000
427	A	593	LEU	0	-0.046	-0.027	47.608	0.001	0.001	0.000	0.000	0.000	0.000
428	A	594	ASN	0	-0.063	-0.025	50.909	0.002	0.002	0.000	0.000	0.000	0.000
429	A	595	VAL	0	0.020	0.016	53.815	0.002	0.002	0.000	0.000	0.000	0.000
430	A	596	PRO	0	0.017	0.032	56.153	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	597	LEU	0	-0.030	-0.018	59.778	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	598	ASP	-1	-0.713	-0.821	62.554	-0.028	-0.028	0.000	0.000	0.000	0.000
433	A	599	LYS	1	0.830	0.921	64.781	0.033	0.033	0.000	0.000	0.000	0.000
434	A	600	PRO	0	0.012	0.004	67.285	0.000	0.000	0.000	0.000	0.000	0.000
435	A	601	LEU	0	-0.031	-0.018	65.785	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	602	ASP	-1	-0.963	-0.968	69.947	-0.025	-0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:69:THR)