FMO DATABASE

FMODB ID: K9593

Calculation Name: 4N4A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N4A

Chain ID: A

ChEMBL ID:

UniProt ID: Q8N1G2

Base Structure: X-ray

Registration Date: 2023-09-19

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	398
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7424826.234744
FMO2-HF: Nuclear repulsion	7260497.405589
FMO2-HF: Total energy	-164328.829155
FMO2-MP2: Total energy	-164796.4299

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:140:ASN)

Summations of interaction energy for fragment #1(A:140:ASN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-3.08	-1.269	-0.025	-0.794	-0.991	0.001

Interaction energy analysis for fragmet #1(A:140:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.024

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	142	ASP	-1	-0.841	-0.928	3.824	0.726	2.495	-0.024	-0.794	-0.951	0.001
4	A	143	TRP	0	0.000	-0.020	6.788	-0.390	-0.390	0.000	0.000	0.000	0.000
5	A	144	ARG	1	0.915	0.959	9.726	-0.459	-0.459	0.000	0.000	0.000	0.000
6	A	145	ASP	-1	-0.904	-0.927	10.596	-1.364	-1.364	0.000	0.000	0.000	0.000
7	A	146	GLU	-1	-0.874	-0.916	12.476	-0.381	-0.381	0.000	0.000	0.000	0.000
8	A	147	PRO	0	-0.033	-0.015	14.902	0.071	0.071	0.000	0.000	0.000	0.000
9	A	148	GLU	-1	-0.828	-0.918	18.637	-0.090	-0.090	0.000	0.000	0.000	0.000
10	A	149	PRO	0	-0.024	-0.003	19.853	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	150	SER	0	0.036	0.014	22.231	0.023	0.023	0.000	0.000	0.000	0.000
12	A	151	ALA	0	0.038	0.008	25.719	0.002	0.002	0.000	0.000	0.000	0.000
13	A	152	CYS	0	-0.085	-0.034	27.885	0.003	0.003	0.000	0.000	0.000	0.000
14	A	153	GLU	-1	-0.745	-0.865	25.638	-0.161	-0.161	0.000	0.000	0.000	0.000
15	A	154	GLN	0	-0.015	-0.012	23.656	0.034	0.034	0.000	0.000	0.000	0.000
16	A	155	VAL	0	0.021	0.015	25.692	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	156	SER	0	-0.010	-0.001	24.957	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	157	TRP	0	-0.010	-0.022	26.964	0.010	0.010	0.000	0.000	0.000	0.000
19	A	158	PHE	0	0.013	0.010	26.882	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	159	PRO	0	-0.022	-0.012	29.020	0.013	0.013	0.000	0.000	0.000	0.000
21	A	160	GLU	-1	-0.964	-0.982	32.246	-0.155	-0.155	0.000	0.000	0.000	0.000
22	A	161	CYS	0	-0.011	0.028	35.771	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	162	THR	0	-0.019	-0.022	36.676	0.010	0.010	0.000	0.000	0.000	0.000
24	A	163	THR	0	-0.014	-0.012	37.289	0.003	0.003	0.000	0.000	0.000	0.000
25	A	164	GLU	-1	-0.944	-0.969	40.048	-0.110	-0.110	0.000	0.000	0.000	0.000
26	A	165	ILE	0	-0.055	-0.032	41.307	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	166	PRO	0	0.033	0.015	39.003	0.004	0.004	0.000	0.000	0.000	0.000
28	A	167	ASP	-1	-0.869	-0.934	42.289	-0.081	-0.081	0.000	0.000	0.000	0.000
29	A	168	THR	0	-0.047	-0.090	44.492	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	169	GLN	0	-0.129	-0.058	45.498	0.005	0.005	0.000	0.000	0.000	0.000
31	A	170	GLU	-1	-0.902	-0.944	40.982	-0.121	-0.121	0.000	0.000	0.000	0.000
32	A	171	MET	0	-0.040	-0.022	40.143	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	172	SER	0	-0.056	-0.033	41.490	0.002	0.002	0.000	0.000	0.000	0.000
34	A	173	ASP	-1	-0.939	-0.954	41.364	-0.075	-0.075	0.000	0.000	0.000	0.000
35	A	174	TRP	0	-0.034	-0.019	37.184	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	175	MET	0	-0.039	0.007	36.311	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	176	VAL	0	0.011	0.011	33.641	0.006	0.006	0.000	0.000	0.000	0.000
38	A	177	VAL	0	-0.030	-0.027	34.727	0.001	0.001	0.000	0.000	0.000	0.000
39	A	178	GLY	0	0.011	0.003	33.369	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	179	LYS	1	0.812	0.890	31.350	0.016	0.016	0.000	0.000	0.000	0.000
41	A	180	ARG	1	0.840	0.922	30.487	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	181	LYS	1	0.786	0.881	22.109	0.137	0.137	0.000	0.000	0.000	0.000
43	A	182	MET	0	-0.058	-0.041	24.310	0.000	0.000	0.000	0.000	0.000	0.000
44	A	183	ILE	0	0.004	0.003	19.744	0.030	0.030	0.000	0.000	0.000	0.000
45	A	184	ILE	0	0.041	0.018	16.478	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	185	GLU	-1	-0.863	-0.952	14.533	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	186	ASP	-1	-0.832	-0.903	15.833	-0.201	-0.201	0.000	0.000	0.000	0.000
48	A	187	GLU	-1	-0.873	-0.921	18.303	-0.180	-0.180	0.000	0.000	0.000	0.000
49	A	188	THR	0	0.003	-0.007	15.730	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	189	GLU	-1	-0.862	-0.907	18.347	-0.331	-0.331	0.000	0.000	0.000	0.000
51	A	190	PHE	0	0.006	-0.016	20.270	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	191	CYS	0	-0.008	-0.012	13.997	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	192	GLY	0	0.034	0.034	13.715	0.053	0.053	0.000	0.000	0.000	0.000
54	A	193	GLU	-1	-0.913	-0.972	12.927	-0.531	-0.531	0.000	0.000	0.000	0.000
55	A	194	GLU	-1	-0.898	-0.949	6.616	-2.117	-2.117	0.000	0.000	0.000	0.000
56	A	195	LEU	0	-0.012	-0.007	8.242	-0.269	-0.269	0.000	0.000	0.000	0.000
57	A	196	LEU	0	0.005	0.001	9.148	0.012	0.012	0.000	0.000	0.000	0.000
58	A	197	HIS	0	-0.001	-0.010	9.412	0.153	0.153	0.000	0.000	0.000	0.000
59	A	198	SER	0	-0.008	0.009	4.988	-0.363	-0.321	-0.001	0.000	-0.040	0.000
60	A	199	VAL	0	-0.025	-0.014	6.562	0.602	0.602	0.000	0.000	0.000	0.000
61	A	200	LEU	0	-0.016	-0.008	9.055	0.361	0.361	0.000	0.000	0.000	0.000
62	A	201	GLN	0	0.010	0.014	6.843	0.052	0.052	0.000	0.000	0.000	0.000
63	A	202	CYS	0	-0.079	-0.048	6.246	0.573	0.573	0.000	0.000	0.000	0.000
64	A	203	LYS	1	0.841	0.913	8.573	0.255	0.255	0.000	0.000	0.000	0.000
65	A	204	SER	0	-0.026	0.004	11.118	0.085	0.085	0.000	0.000	0.000	0.000
66	A	205	VAL	0	-0.004	-0.016	8.107	0.013	0.013	0.000	0.000	0.000	0.000
67	A	206	PHE	0	-0.069	-0.047	11.135	-0.103	-0.103	0.000	0.000	0.000	0.000
68	A	207	ASP	-1	-0.905	-0.963	12.394	0.396	0.396	0.000	0.000	0.000	0.000
69	A	208	VAL	0	-0.078	-0.019	14.410	-0.074	-0.074	0.000	0.000	0.000	0.000
70	A	209	LEU	0	-0.065	-0.020	12.437	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	210	ASP	-1	-0.755	-0.878	16.379	0.387	0.387	0.000	0.000	0.000	0.000
72	A	211	GLY	0	0.041	0.015	19.460	0.010	0.010	0.000	0.000	0.000	0.000
73	A	212	GLU	-1	-0.942	-0.966	21.385	0.309	0.309	0.000	0.000	0.000	0.000
74	A	213	GLU	-1	-0.955	-0.976	17.874	0.713	0.713	0.000	0.000	0.000	0.000
75	A	214	MET	0	0.046	0.034	16.425	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	215	ARG	1	0.877	0.920	18.069	-0.363	-0.363	0.000	0.000	0.000	0.000
77	A	216	ARG	1	0.847	0.920	21.016	-0.434	-0.434	0.000	0.000	0.000	0.000
78	A	217	ALA	0	0.029	0.023	16.259	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	218	ARG	1	0.959	0.975	17.442	-0.352	-0.352	0.000	0.000	0.000	0.000
80	A	219	THR	0	-0.086	-0.049	18.338	-0.058	-0.058	0.000	0.000	0.000	0.000
81	A	220	ARG	1	0.895	0.944	18.133	-0.543	-0.543	0.000	0.000	0.000	0.000
82	A	221	ALA	0	0.027	0.029	15.810	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	222	ASN	0	-0.016	-0.022	17.870	-0.091	-0.091	0.000	0.000	0.000	0.000
84	A	223	PRO	0	0.047	0.031	18.842	0.011	0.011	0.000	0.000	0.000	0.000
85	A	224	TYR	0	0.051	0.011	21.327	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	225	GLU	-1	-0.829	-0.881	22.923	0.145	0.145	0.000	0.000	0.000	0.000
87	A	226	MET	0	-0.032	-0.020	24.837	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	227	ILE	0	0.025	0.031	27.298	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	228	ARG	1	0.811	0.901	24.485	-0.086	-0.086	0.000	0.000	0.000	0.000
90	A	229	GLY	0	-0.053	-0.032	29.122	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	230	VAL	0	0.005	0.014	31.913	0.002	0.002	0.000	0.000	0.000	0.000
92	A	231	PHE	0	-0.003	0.000	34.701	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	232	PHE	0	-0.023	-0.011	36.186	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	233	LEU	0	-0.008	-0.005	37.453	0.008	0.008	0.000	0.000	0.000	0.000
95	A	234	ASN	0	-0.083	-0.051	35.965	0.013	0.013	0.000	0.000	0.000	0.000
96	A	235	ARG	1	0.977	0.964	29.278	-0.093	-0.093	0.000	0.000	0.000	0.000
97	A	236	ALA	0	-0.035	-0.012	32.184	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	237	ALA	0	0.053	0.041	33.167	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	238	MET	0	0.010	0.008	31.785	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	239	LYS	1	0.802	0.893	27.051	0.001	0.001	0.000	0.000	0.000	0.000
101	A	240	MET	0	0.036	0.022	31.528	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	241	ALA	0	-0.017	-0.005	34.517	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	242	ASN	0	-0.034	-0.020	28.874	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	243	MET	0	0.022	0.010	29.675	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	244	ASP	-1	-0.745	-0.828	32.540	-0.074	-0.074	0.000	0.000	0.000	0.000
106	A	245	PHE	0	-0.043	-0.023	32.846	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	246	VAL	0	-0.014	0.003	29.657	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	247	PHE	0	-0.005	-0.013	29.490	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	248	ASP	-1	-0.838	-0.917	34.935	-0.120	-0.120	0.000	0.000	0.000	0.000
110	A	249	ARG	1	0.782	0.875	38.045	0.074	0.074	0.000	0.000	0.000	0.000
111	A	250	MET	0	-0.017	0.016	35.414	0.004	0.004	0.000	0.000	0.000	0.000
112	A	251	PHE	0	0.003	-0.001	34.728	0.004	0.004	0.000	0.000	0.000	0.000
113	A	252	THR	0	-0.013	-0.038	40.441	0.006	0.006	0.000	0.000	0.000	0.000
114	A	253	ASN	0	-0.078	-0.046	42.765	0.007	0.007	0.000	0.000	0.000	0.000
115	A	254	PRO	0	0.034	0.046	43.647	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	255	ARG	1	0.886	0.923	43.704	0.089	0.089	0.000	0.000	0.000	0.000
117	A	256	ASP	-1	-0.764	-0.883	46.226	-0.074	-0.074	0.000	0.000	0.000	0.000
118	A	257	SER	0	0.064	0.017	47.346	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	258	TYR	0	-0.106	-0.044	48.306	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	259	GLY	0	0.013	0.016	46.678	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	260	LYS	1	0.890	0.941	47.608	0.065	0.065	0.000	0.000	0.000	0.000
122	A	261	PRO	0	-0.008	-0.006	48.258	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	262	LEU	0	0.030	0.017	47.261	0.003	0.003	0.000	0.000	0.000	0.000
124	A	263	VAL	0	0.007	0.012	49.330	0.003	0.003	0.000	0.000	0.000	0.000
125	A	264	LYS	1	0.745	0.874	50.622	0.049	0.049	0.000	0.000	0.000	0.000
126	A	265	ASP	-1	-0.821	-0.908	51.808	-0.035	-0.035	0.000	0.000	0.000	0.000
127	A	266	ARG	1	0.853	0.903	53.735	0.039	0.039	0.000	0.000	0.000	0.000
128	A	267	GLU	-1	-0.822	-0.917	55.273	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	268	ALA	0	-0.026	0.006	57.144	0.001	0.001	0.000	0.000	0.000	0.000
130	A	269	GLU	-1	-0.949	-0.955	54.015	-0.041	-0.041	0.000	0.000	0.000	0.000
131	A	270	LEU	0	-0.023	-0.009	51.907	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	271	LEU	0	-0.055	-0.021	44.523	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	272	TYR	0	0.042	0.016	47.980	0.003	0.003	0.000	0.000	0.000	0.000
134	A	273	PHE	0	-0.003	0.000	42.526	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	274	ALA	0	0.055	0.028	42.557	0.005	0.005	0.000	0.000	0.000	0.000
136	A	275	ASP	-1	-0.765	-0.861	38.689	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	276	VAL	0	0.022	0.010	38.145	0.006	0.006	0.000	0.000	0.000	0.000
138	A	277	CYS	0	0.001	-0.018	35.075	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	278	ALA	0	0.017	0.013	34.832	0.004	0.004	0.000	0.000	0.000	0.000
140	A	279	GLY	0	0.016	0.001	36.669	0.006	0.006	0.000	0.000	0.000	0.000
141	A	280	PRO	0	-0.031	-0.010	38.476	0.000	0.000	0.000	0.000	0.000	0.000
142	A	281	GLY	0	0.120	0.046	39.974	0.004	0.004	0.000	0.000	0.000	0.000
143	A	282	GLY	0	0.018	0.016	37.025	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	283	PHE	0	0.003	-0.022	32.212	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	284	SER	0	-0.009	-0.040	37.518	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	285	GLU	-1	-0.744	-0.843	39.520	0.016	0.016	0.000	0.000	0.000	0.000
147	A	286	TYR	0	-0.074	-0.043	38.152	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	287	VAL	0	0.003	0.000	40.284	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	288	LEU	0	0.025	0.017	42.440	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	289	TRP	0	-0.029	0.004	41.018	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	290	ARG	1	0.808	0.895	39.662	0.041	0.041	0.000	0.000	0.000	0.000
152	A	291	LYS	1	0.872	0.932	44.771	0.038	0.038	0.000	0.000	0.000	0.000
153	A	292	LYS	1	0.857	0.928	47.490	0.013	0.013	0.000	0.000	0.000	0.000
154	A	293	TRP	0	0.023	0.009	49.657	0.001	0.001	0.000	0.000	0.000	0.000
155	A	294	HIS	0	-0.047	-0.019	50.822	0.000	0.000	0.000	0.000	0.000	0.000
156	A	295	ALA	0	-0.004	-0.007	47.333	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	296	LYS	1	0.848	0.935	48.934	0.016	0.016	0.000	0.000	0.000	0.000
158	A	297	GLY	0	-0.017	-0.006	46.112	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	298	PHE	0	-0.005	-0.008	45.818	0.004	0.004	0.000	0.000	0.000	0.000
160	A	299	GLY	0	0.034	0.012	43.428	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	300	MET	0	-0.007	-0.003	41.457	0.002	0.002	0.000	0.000	0.000	0.000
162	A	301	THR	0	-0.012	-0.016	40.653	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	302	LEU	0	-0.027	-0.016	34.844	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	303	LYS	1	0.896	0.962	35.774	-0.061	-0.061	0.000	0.000	0.000	0.000
165	A	304	GLY	0	0.028	0.020	39.632	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	305	PRO	0	0.014	-0.017	43.196	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	306	ASN	0	-0.008	-0.013	45.459	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	307	ASP	-1	-0.884	-0.938	40.490	0.052	0.052	0.000	0.000	0.000	0.000
169	A	308	PHE	0	-0.022	-0.009	41.143	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	309	LYS	1	0.825	0.936	36.318	-0.032	-0.032	0.000	0.000	0.000	0.000
171	A	310	LEU	0	-0.020	-0.011	42.517	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	311	GLU	-1	-0.816	-0.911	41.135	0.034	0.034	0.000	0.000	0.000	0.000
173	A	312	ASP	-1	-0.808	-0.870	43.575	0.007	0.007	0.000	0.000	0.000	0.000
174	A	313	PHE	0	-0.036	-0.039	45.612	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	314	TYR	0	-0.012	-0.016	46.798	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	315	SER	0	0.015	-0.035	44.468	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	316	ALA	0	-0.020	0.008	47.208	0.000	0.000	0.000	0.000	0.000	0.000
178	A	317	SER	0	-0.023	0.000	49.935	0.001	0.001	0.000	0.000	0.000	0.000
179	A	318	SER	0	0.031	0.007	51.584	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	319	GLU	-1	-0.970	-0.983	53.075	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	320	LEU	0	-0.026	-0.018	49.936	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	321	PHE	0	-0.029	-0.012	43.489	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	322	GLU	-1	-0.846	-0.915	48.824	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	323	PRO	0	-0.027	-0.013	46.894	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	324	TYR	0	-0.006	0.002	47.070	0.000	0.000	0.000	0.000	0.000	0.000
186	A	325	TYR	0	-0.036	-0.016	47.661	0.001	0.001	0.000	0.000	0.000	0.000
187	A	334	GLY	0	0.013	-0.004	43.711	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	335	ASP	-1	-0.832	-0.882	40.770	0.007	0.007	0.000	0.000	0.000	0.000
189	A	336	ILE	0	0.045	0.014	37.575	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	337	THR	0	0.003	-0.023	37.612	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	338	ARG	1	0.815	0.928	40.424	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	339	PRO	0	0.069	0.028	44.232	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	340	GLU	-1	-0.778	-0.887	45.786	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	341	ASN	0	-0.035	-0.028	44.760	0.000	0.000	0.000	0.000	0.000	0.000
195	A	342	ILE	0	0.001	0.016	41.459	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	343	SER	0	-0.030	-0.027	45.117	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	344	ALA	0	-0.030	-0.009	48.567	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	345	PHE	0	0.030	0.002	43.462	0.000	0.000	0.000	0.000	0.000	0.000
199	A	346	ARG	1	0.931	0.951	46.873	0.045	0.045	0.000	0.000	0.000	0.000
200	A	347	ASN	0	-0.018	-0.021	48.083	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	348	PHE	0	0.019	0.025	48.971	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	349	VAL	0	0.041	0.025	46.453	0.000	0.000	0.000	0.000	0.000	0.000
203	A	350	LEU	0	-0.019	0.002	48.944	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	351	ASP	-1	-0.875	-0.922	51.932	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	352	ASN	0	-0.086	-0.036	52.420	0.002	0.002	0.000	0.000	0.000	0.000
206	A	353	THR	0	-0.054	-0.047	49.539	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	354	ASP	-1	-0.879	-0.934	52.998	-0.038	-0.038	0.000	0.000	0.000	0.000
208	A	355	ARG	1	0.826	0.884	53.624	0.029	0.029	0.000	0.000	0.000	0.000
209	A	356	LYS	1	0.847	0.940	51.192	0.038	0.038	0.000	0.000	0.000	0.000
210	A	357	GLY	0	0.081	0.047	47.994	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	358	VAL	0	-0.056	-0.032	43.585	0.001	0.001	0.000	0.000	0.000	0.000
212	A	359	HIS	0	0.011	0.004	45.055	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	360	PHE	0	0.006	-0.020	39.198	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	361	LEU	0	0.003	0.025	38.143	0.007	0.007	0.000	0.000	0.000	0.000
215	A	362	MET	0	-0.041	-0.001	36.310	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	363	ALA	0	0.037	0.018	34.832	0.009	0.009	0.000	0.000	0.000	0.000
217	A	364	ASP	-1	-0.811	-0.903	30.103	-0.019	-0.019	0.000	0.000	0.000	0.000
218	A	365	GLY	0	0.015	0.003	30.672	0.008	0.008	0.000	0.000	0.000	0.000
219	A	366	GLY	0	0.012	0.008	27.659	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	367	PHE	0	-0.071	-0.029	28.296	0.008	0.008	0.000	0.000	0.000	0.000
221	A	368	SER	0	-0.014	-0.017	24.795	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	369	VAL	0	-0.028	-0.017	24.171	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	370	GLU	-1	-0.965	-0.980	23.992	0.240	0.240	0.000	0.000	0.000	0.000
224	A	371	GLY	0	0.021	0.017	21.384	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	372	GLN	0	0.008	-0.023	20.010	-0.020	-0.020	0.000	0.000	0.000	0.000
226	A	373	GLU	-1	-0.759	-0.861	16.661	0.001	0.001	0.000	0.000	0.000	0.000
227	A	374	ASN	0	0.029	-0.003	14.658	-0.060	-0.060	0.000	0.000	0.000	0.000
228	A	375	LEU	0	0.038	0.021	18.279	-0.043	-0.043	0.000	0.000	0.000	0.000
229	A	376	GLN	0	0.021	0.019	21.418	0.008	0.008	0.000	0.000	0.000	0.000
230	A	377	GLU	-1	-0.694	-0.789	21.313	-0.195	-0.195	0.000	0.000	0.000	0.000
231	A	378	ILE	0	0.007	-0.001	22.377	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	379	LEU	0	-0.028	-0.022	25.231	0.002	0.002	0.000	0.000	0.000	0.000
233	A	380	SER	0	-0.031	-0.018	26.825	0.008	0.008	0.000	0.000	0.000	0.000
234	A	381	LYS	1	0.837	0.915	28.316	0.056	0.056	0.000	0.000	0.000	0.000
235	A	382	GLN	0	0.020	-0.007	29.754	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	383	LEU	0	-0.017	0.006	31.346	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	384	LEU	0	0.033	0.011	27.762	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	385	LEU	0	0.007	0.015	31.769	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	386	CYS	0	-0.044	-0.026	34.301	0.001	0.001	0.000	0.000	0.000	0.000
240	A	387	GLN	0	-0.014	-0.019	33.919	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	388	PHE	0	0.025	0.000	29.841	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	389	LEU	0	-0.018	0.008	35.956	0.000	0.000	0.000	0.000	0.000	0.000
243	A	390	MET	0	-0.009	0.006	39.044	0.002	0.002	0.000	0.000	0.000	0.000
244	A	391	ALA	0	-0.003	-0.008	37.698	0.002	0.002	0.000	0.000	0.000	0.000
245	A	392	LEU	0	0.020	0.006	38.853	0.001	0.001	0.000	0.000	0.000	0.000
246	A	393	SER	0	-0.063	-0.036	41.755	0.004	0.004	0.000	0.000	0.000	0.000
247	A	394	ILE	0	-0.025	-0.011	42.718	0.004	0.004	0.000	0.000	0.000	0.000
248	A	395	VAL	0	-0.040	0.016	40.572	0.003	0.003	0.000	0.000	0.000	0.000
249	A	396	ARG	1	0.887	0.960	44.014	0.050	0.050	0.000	0.000	0.000	0.000
250	A	397	THR	0	0.041	0.006	45.106	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	398	GLY	0	-0.038	-0.025	44.294	0.003	0.003	0.000	0.000	0.000	0.000
252	A	399	GLY	0	-0.033	-0.012	43.237	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	400	HIS	0	-0.003	-0.008	38.220	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	401	PHE	0	0.018	0.000	34.202	0.010	0.010	0.000	0.000	0.000	0.000
255	A	402	ILE	0	-0.021	0.007	31.545	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	403	CYS	0	-0.010	-0.001	30.672	0.017	0.017	0.000	0.000	0.000	0.000
257	A	404	LYS	1	0.780	0.904	26.283	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	405	THR	0	0.012	0.006	24.845	0.013	0.013	0.000	0.000	0.000	0.000
259	A	406	PHE	0	-0.030	-0.029	21.633	0.011	0.011	0.000	0.000	0.000	0.000
260	A	407	ASP	-1	-0.760	-0.844	17.574	-0.269	-0.269	0.000	0.000	0.000	0.000
261	A	408	LEU	0	-0.041	-0.020	20.352	0.034	0.034	0.000	0.000	0.000	0.000
262	A	409	PHE	0	0.033	0.007	15.278	-0.040	-0.040	0.000	0.000	0.000	0.000
263	A	410	THR	0	-0.049	-0.031	20.420	0.000	0.000	0.000	0.000	0.000	0.000
264	A	411	PRO	0	0.080	0.031	23.568	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	412	PHE	0	-0.032	-0.013	26.459	0.010	0.010	0.000	0.000	0.000	0.000
266	A	413	SER	0	-0.049	-0.052	24.833	0.014	0.014	0.000	0.000	0.000	0.000
267	A	414	VAL	0	0.035	0.016	23.915	0.004	0.004	0.000	0.000	0.000	0.000
268	A	415	GLY	0	0.031	0.018	26.966	0.000	0.000	0.000	0.000	0.000	0.000
269	A	416	LEU	0	-0.032	-0.018	30.213	0.008	0.008	0.000	0.000	0.000	0.000
270	A	417	VAL	0	-0.032	-0.028	27.120	0.006	0.006	0.000	0.000	0.000	0.000
271	A	418	TYR	0	0.033	0.015	30.260	0.006	0.006	0.000	0.000	0.000	0.000
272	A	419	LEU	0	0.049	0.013	31.832	0.007	0.007	0.000	0.000	0.000	0.000
273	A	420	LEU	0	-0.042	-0.022	32.203	0.007	0.007	0.000	0.000	0.000	0.000
274	A	421	TYR	0	-0.099	-0.096	32.125	0.004	0.004	0.000	0.000	0.000	0.000
275	A	422	CYS	0	0.019	0.020	34.175	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	423	CYS	0	-0.066	-0.017	37.399	0.010	0.010	0.000	0.000	0.000	0.000
277	A	424	PHE	0	-0.022	-0.023	36.558	0.010	0.010	0.000	0.000	0.000	0.000
278	A	425	GLU	-1	-0.896	-0.942	37.907	-0.130	-0.130	0.000	0.000	0.000	0.000
279	A	426	ARG	1	0.883	0.954	34.656	0.161	0.161	0.000	0.000	0.000	0.000
280	A	427	VAL	0	0.045	0.031	30.306	0.011	0.011	0.000	0.000	0.000	0.000
281	A	428	CYS	0	-0.061	-0.014	28.459	-0.015	-0.015	0.000	0.000	0.000	0.000
282	A	429	LEU	0	0.037	0.036	23.768	0.024	0.024	0.000	0.000	0.000	0.000
283	A	430	PHE	0	0.004	-0.006	24.757	-0.023	-0.023	0.000	0.000	0.000	0.000
284	A	431	LYS	1	0.859	0.921	18.716	0.164	0.164	0.000	0.000	0.000	0.000
285	A	432	PRO	0	0.015	0.028	23.521	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	433	ILE	0	0.036	0.010	23.237	0.015	0.015	0.000	0.000	0.000	0.000
287	A	434	THR	0	-0.061	-0.046	24.540	0.030	0.030	0.000	0.000	0.000	0.000
288	A	435	SER	0	-0.124	-0.039	23.333	0.025	0.025	0.000	0.000	0.000	0.000
289	A	436	ARG	1	0.834	0.874	20.063	-0.158	-0.158	0.000	0.000	0.000	0.000
290	A	437	PRO	0	0.060	0.024	16.849	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	438	ALA	0	0.024	0.016	14.664	-0.052	-0.052	0.000	0.000	0.000	0.000
292	A	439	ASN	0	-0.030	0.005	15.683	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	440	SER	0	0.045	-0.028	17.417	-0.059	-0.059	0.000	0.000	0.000	0.000
294	A	441	GLU	-1	-0.858	-0.869	18.920	-0.045	-0.045	0.000	0.000	0.000	0.000
295	A	442	ARG	1	0.869	0.931	18.242	0.259	0.259	0.000	0.000	0.000	0.000
296	A	443	TYR	0	-0.026	-0.061	23.912	0.036	0.036	0.000	0.000	0.000	0.000
297	A	444	VAL	0	0.024	0.023	27.300	-0.024	-0.024	0.000	0.000	0.000	0.000
298	A	445	VAL	0	-0.036	-0.030	29.179	0.022	0.022	0.000	0.000	0.000	0.000
299	A	446	CYS	0	-0.018	0.001	31.812	-0.015	-0.015	0.000	0.000	0.000	0.000
300	A	447	LYS	1	0.818	0.883	34.862	0.139	0.139	0.000	0.000	0.000	0.000
301	A	448	GLY	0	0.050	0.010	37.630	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	449	LEU	0	-0.069	-0.007	40.851	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	450	LYS	1	0.995	1.011	38.942	0.143	0.143	0.000	0.000	0.000	0.000
304	A	451	VAL	0	-0.036	-0.037	43.913	0.006	0.006	0.000	0.000	0.000	0.000
305	A	452	GLY	0	0.019	0.013	46.294	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	453	ILE	0	0.066	0.031	42.377	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	454	ASP	-1	-0.859	-0.919	44.041	-0.062	-0.062	0.000	0.000	0.000	0.000
308	A	455	ASP	-1	-0.730	-0.827	45.338	-0.070	-0.070	0.000	0.000	0.000	0.000
309	A	456	VAL	0	0.047	0.024	38.995	0.002	0.002	0.000	0.000	0.000	0.000
310	A	457	ARG	1	0.707	0.826	41.336	0.060	0.060	0.000	0.000	0.000	0.000
311	A	458	ASP	-1	-0.831	-0.914	42.935	-0.050	-0.050	0.000	0.000	0.000	0.000
312	A	459	TYR	0	-0.013	-0.029	37.127	0.007	0.007	0.000	0.000	0.000	0.000
313	A	460	LEU	0	0.019	-0.006	36.351	0.003	0.003	0.000	0.000	0.000	0.000
314	A	461	PHE	0	-0.009	-0.007	39.848	0.007	0.007	0.000	0.000	0.000	0.000
315	A	462	ALA	0	-0.009	-0.005	42.754	0.006	0.006	0.000	0.000	0.000	0.000
316	A	463	VAL	0	0.018	-0.002	36.284	0.005	0.005	0.000	0.000	0.000	0.000
317	A	464	ASN	0	0.007	0.002	38.687	0.007	0.007	0.000	0.000	0.000	0.000
318	A	465	ILE	0	-0.031	-0.007	39.703	0.007	0.007	0.000	0.000	0.000	0.000
319	A	466	LYS	1	0.885	0.946	39.187	0.040	0.040	0.000	0.000	0.000	0.000
320	A	467	LEU	0	0.023	-0.006	34.260	0.005	0.005	0.000	0.000	0.000	0.000
321	A	468	ASN	0	-0.028	-0.033	38.150	0.010	0.010	0.000	0.000	0.000	0.000
322	A	469	GLN	0	-0.037	0.001	40.731	0.002	0.002	0.000	0.000	0.000	0.000
323	A	470	LEU	0	-0.032	-0.008	37.163	0.004	0.004	0.000	0.000	0.000	0.000
324	A	471	ARG	1	0.913	0.971	36.791	0.000	0.000	0.000	0.000	0.000	0.000
325	A	472	ASN	0	-0.048	-0.030	36.638	0.004	0.004	0.000	0.000	0.000	0.000
326	A	473	THR	0	0.009	0.007	37.245	0.002	0.002	0.000	0.000	0.000	0.000
327	A	474	ASP	-1	-0.810	-0.896	34.553	0.003	0.003	0.000	0.000	0.000	0.000
328	A	475	SER	0	-0.013	0.005	34.330	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	476	ASP	-1	-0.792	-0.900	31.172	-0.028	-0.028	0.000	0.000	0.000	0.000
330	A	477	VAL	0	0.025	0.016	34.085	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	478	ASN	0	-0.040	-0.028	29.937	0.002	0.002	0.000	0.000	0.000	0.000
332	A	479	LEU	0	0.019	0.021	29.327	-0.014	-0.014	0.000	0.000	0.000	0.000
333	A	480	VAL	0	0.000	-0.007	32.050	0.012	0.012	0.000	0.000	0.000	0.000
334	A	481	VAL	0	0.063	0.060	32.452	0.005	0.005	0.000	0.000	0.000	0.000
335	A	482	PRO	0	0.020	0.019	32.191	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	483	LEU	0	0.055	0.011	26.386	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	484	GLU	-1	-0.931	-0.950	30.261	-0.216	-0.216	0.000	0.000	0.000	0.000
338	A	485	VAL	0	-0.013	-0.003	32.597	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	486	ILE	0	-0.017	-0.006	27.979	-0.009	-0.009	0.000	0.000	0.000	0.000
340	A	487	LYS	1	0.797	0.876	23.096	0.339	0.339	0.000	0.000	0.000	0.000
341	A	488	GLY	0	0.009	0.018	29.204	-0.013	-0.013	0.000	0.000	0.000	0.000
342	A	489	ASP	-1	-0.814	-0.864	31.628	-0.233	-0.233	0.000	0.000	0.000	0.000
343	A	490	HIS	0	-0.029	-0.039	29.043	-0.015	-0.015	0.000	0.000	0.000	0.000
344	A	491	GLU	-1	-0.910	-0.951	27.923	-0.295	-0.295	0.000	0.000	0.000	0.000
345	A	492	PHE	0	-0.005	0.007	27.796	-0.022	-0.022	0.000	0.000	0.000	0.000
346	A	493	THR	0	0.028	-0.004	24.759	-0.020	-0.020	0.000	0.000	0.000	0.000
347	A	494	ASP	-1	-0.858	-0.918	23.711	-0.524	-0.524	0.000	0.000	0.000	0.000
348	A	495	TYR	0	-0.075	-0.048	22.839	-0.049	-0.049	0.000	0.000	0.000	0.000
349	A	496	MET	0	-0.005	0.009	22.167	-0.015	-0.015	0.000	0.000	0.000	0.000
350	A	497	ILE	0	-0.013	0.008	18.312	-0.018	-0.018	0.000	0.000	0.000	0.000
351	A	498	ARG	1	0.887	0.936	18.254	0.426	0.426	0.000	0.000	0.000	0.000
352	A	499	SER	0	-0.049	-0.025	18.476	-0.049	-0.049	0.000	0.000	0.000	0.000
353	A	500	ASN	0	-0.014	-0.035	17.355	0.007	0.007	0.000	0.000	0.000	0.000
354	A	501	GLU	-1	-0.818	-0.907	14.232	-1.050	-1.050	0.000	0.000	0.000	0.000
355	A	502	SER	0	-0.026	0.003	13.533	-0.195	-0.195	0.000	0.000	0.000	0.000
356	A	503	HIS	0	-0.028	-0.016	14.627	-0.051	-0.051	0.000	0.000	0.000	0.000
357	A	504	CYS	0	-0.007	-0.010	11.199	0.080	0.080	0.000	0.000	0.000	0.000
358	A	505	SER	0	-0.035	-0.028	9.820	-0.209	-0.209	0.000	0.000	0.000	0.000
359	A	506	LEU	0	-0.024	-0.017	10.316	-0.091	-0.091	0.000	0.000	0.000	0.000
360	A	507	GLN	0	-0.028	-0.013	12.377	0.077	0.077	0.000	0.000	0.000	0.000
361	A	508	ILE	0	0.030	0.007	5.787	0.297	0.297	0.000	0.000	0.000	0.000
362	A	509	LYS	1	0.846	0.929	8.579	2.151	2.151	0.000	0.000	0.000	0.000
363	A	510	ALA	0	-0.005	0.002	9.861	0.411	0.411	0.000	0.000	0.000	0.000
364	A	511	LEU	0	-0.014	-0.016	9.652	0.205	0.205	0.000	0.000	0.000	0.000
365	A	512	ALA	0	-0.010	0.003	6.363	0.380	0.380	0.000	0.000	0.000	0.000
366	A	513	LYS	1	0.818	0.891	7.930	0.204	0.204	0.000	0.000	0.000	0.000
367	A	514	ILE	0	-0.020	-0.018	11.076	0.020	0.020	0.000	0.000	0.000	0.000
368	A	515	HIS	0	0.030	0.026	8.234	0.157	0.157	0.000	0.000	0.000	0.000
369	A	516	ALA	0	0.008	-0.002	9.438	0.003	0.003	0.000	0.000	0.000	0.000
370	A	517	PHE	0	-0.004	-0.006	11.050	-0.174	-0.174	0.000	0.000	0.000	0.000
371	A	518	VAL	0	-0.053	-0.016	13.574	-0.137	-0.137	0.000	0.000	0.000	0.000
372	A	519	GLN	0	-0.048	-0.021	10.729	-0.258	-0.258	0.000	0.000	0.000	0.000
373	A	520	ASP	-1	-0.805	-0.873	14.122	0.538	0.538	0.000	0.000	0.000	0.000
374	A	521	THR	0	-0.053	-0.034	16.164	-0.048	-0.048	0.000	0.000	0.000	0.000
375	A	522	THR	0	-0.135	-0.085	19.043	-0.086	-0.086	0.000	0.000	0.000	0.000
376	A	523	LEU	0	-0.022	0.007	13.617	-0.062	-0.062	0.000	0.000	0.000	0.000
377	A	524	SER	0	-0.032	-0.030	18.204	-0.027	-0.027	0.000	0.000	0.000	0.000
378	A	525	GLU	-1	-0.748	-0.851	18.709	0.057	0.057	0.000	0.000	0.000	0.000
379	A	526	PRO	0	-0.008	-0.007	21.051	-0.012	-0.012	0.000	0.000	0.000	0.000
380	A	527	ARG	1	0.826	0.878	19.452	0.034	0.034	0.000	0.000	0.000	0.000
381	A	528	GLN	0	-0.022	-0.022	22.740	-0.013	-0.013	0.000	0.000	0.000	0.000
382	A	529	ALA	0	0.008	-0.012	26.120	-0.012	-0.012	0.000	0.000	0.000	0.000
383	A	530	GLU	-1	-0.973	-0.983	28.384	-0.037	-0.037	0.000	0.000	0.000	0.000
384	A	531	ILE	0	0.050	0.031	24.663	-0.011	-0.011	0.000	0.000	0.000	0.000
385	A	532	ARG	1	0.845	0.914	28.820	-0.039	-0.039	0.000	0.000	0.000	0.000
386	A	533	LYS	1	0.966	0.980	30.823	0.004	0.004	0.000	0.000	0.000	0.000
387	A	534	GLU	-1	-0.769	-0.852	31.292	-0.077	-0.077	0.000	0.000	0.000	0.000
388	A	535	CYS	0	-0.027	-0.005	29.706	-0.012	-0.012	0.000	0.000	0.000	0.000
389	A	536	LEU	0	-0.012	0.005	32.453	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	537	ARG	1	0.793	0.861	35.629	0.067	0.067	0.000	0.000	0.000	0.000
391	A	538	LEU	0	-0.049	-0.011	32.172	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	539	TRP	0	0.034	0.006	29.375	0.006	0.006	0.000	0.000	0.000	0.000
393	A	540	GLY	0	0.005	0.020	36.619	0.002	0.002	0.000	0.000	0.000	0.000
394	A	541	ILE	0	-0.032	-0.024	36.468	0.003	0.003	0.000	0.000	0.000	0.000
395	A	542	PRO	0	0.005	0.005	39.172	0.000	0.000	0.000	0.000	0.000	0.000
396	A	543	ASP	-1	-0.834	-0.904	37.047	0.017	0.017	0.000	0.000	0.000	0.000
397	A	544	GLN	0	-0.041	-0.028	39.493	0.004	0.004	0.000	0.000	0.000	0.000
398	A	545	ALA	0	0.032	0.028	39.089	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:140:ASN)