FMO DATABASE

FMODB ID: QY6YY

Calculation Name: 4N4A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	398
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7424119.457465
FMO2-HF: Nuclear repulsion	7259792.313589
FMO2-HF: Total energy	-164327.143876
FMO2-MP2: Total energy	-164794.696906

3D Structure Molmil

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.
-2.422	-0.581	-0.025	-0.835	-0.981	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 : -0.029 / 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	-0.860	-0.942	3.824	0.477	2.318	-0.025	-0.835	-0.981	0.001
4	A	143	TRP	0	-0.010	-0.018	6.788	-0.276	-0.276	0.000	0.000	0.000	0.000
5	A	144	ARG	1	0.906	0.951	9.726	-0.182	-0.182	0.000	0.000	0.000	0.000
6	A	145	ASP	-1	-0.931	-0.929	10.736	-1.271	-1.271	0.000	0.000	0.000	0.000
7	A	146	GLU	-1	-0.954	-0.986	12.438	-0.623	-0.623	0.000	0.000	0.000	0.000
8	A	147	PRO	0	-0.048	-0.021	14.753	0.086	0.086	0.000	0.000	0.000	0.000
9	A	148	GLU	-1	-0.868	-0.958	18.429	-0.168	-0.168	0.000	0.000	0.000	0.000
10	A	149	PRO	0	-0.042	-0.009	20.033	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	150	SER	0	0.053	0.026	22.185	0.031	0.031	0.000	0.000	0.000	0.000
12	A	151	ALA	0	0.017	-0.004	25.458	0.000	0.000	0.000	0.000	0.000	0.000
13	A	152	CYS	0	-0.098	-0.047	27.717	0.006	0.006	0.000	0.000	0.000	0.000
14	A	153	GLU	-1	-0.739	-0.870	25.510	-0.234	-0.234	0.000	0.000	0.000	0.000
15	A	154	GLN	0	-0.021	-0.015	23.144	0.037	0.037	0.000	0.000	0.000	0.000
16	A	155	VAL	0	0.025	0.017	25.492	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	156	SER	0	-0.004	0.001	24.730	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	157	TRP	0	-0.043	-0.023	26.827	0.006	0.006	0.000	0.000	0.000	0.000
19	A	158	PHE	0	-0.003	0.003	26.780	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	159	PRO	0	-0.005	-0.008	29.003	0.012	0.012	0.000	0.000	0.000	0.000
21	A	160	GLU	-1	-0.944	-0.978	32.193	-0.169	-0.169	0.000	0.000	0.000	0.000
22	A	161	CYS	0	-0.005	0.038	35.783	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	162	THR	0	-0.031	-0.025	36.697	0.010	0.010	0.000	0.000	0.000	0.000
24	A	163	THR	0	-0.032	-0.021	36.938	0.005	0.005	0.000	0.000	0.000	0.000
25	A	164	GLU	-1	-0.941	-0.970	40.089	-0.121	-0.121	0.000	0.000	0.000	0.000
26	A	165	ILE	0	-0.060	-0.036	41.308	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	166	PRO	0	0.007	0.005	39.040	0.005	0.005	0.000	0.000	0.000	0.000
28	A	167	ASP	-1	-0.844	-0.927	42.294	-0.091	-0.091	0.000	0.000	0.000	0.000
29	A	168	THR	0	-0.052	-0.050	44.493	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	169	GLN	0	-0.038	-0.020	45.496	0.004	0.004	0.000	0.000	0.000	0.000
31	A	170	GLU	-1	-0.924	-0.950	41.301	-0.125	-0.125	0.000	0.000	0.000	0.000
32	A	171	MET	0	-0.054	-0.029	40.119	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	172	SER	0	-0.097	-0.037	41.488	0.002	0.002	0.000	0.000	0.000	0.000
34	A	173	ASP	-1	-0.915	-0.948	41.165	-0.078	-0.078	0.000	0.000	0.000	0.000
35	A	174	TRP	0	-0.030	-0.029	37.292	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	175	MET	0	-0.043	0.000	36.313	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	176	VAL	0	0.023	0.013	33.878	0.007	0.007	0.000	0.000	0.000	0.000
38	A	177	VAL	0	-0.037	-0.029	34.706	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	178	GLY	0	0.014	-0.003	33.366	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	179	LYS	1	0.881	0.942	31.204	0.016	0.016	0.000	0.000	0.000	0.000
41	A	180	ARG	1	0.905	0.949	30.223	0.008	0.008	0.000	0.000	0.000	0.000
42	A	181	LYS	1	0.825	0.904	22.485	0.145	0.145	0.000	0.000	0.000	0.000
43	A	182	MET	0	-0.062	-0.036	24.175	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	183	ILE	0	0.011	0.008	19.801	0.028	0.028	0.000	0.000	0.000	0.000
45	A	184	ILE	0	0.033	0.017	16.679	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	185	GLU	-1	-0.864	-0.953	14.516	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	186	ASP	-1	-0.847	-0.903	15.844	-0.189	-0.189	0.000	0.000	0.000	0.000
48	A	187	GLU	-1	-0.904	-0.949	18.304	-0.202	-0.202	0.000	0.000	0.000	0.000
49	A	188	THR	0	-0.022	-0.017	15.777	-0.047	-0.047	0.000	0.000	0.000	0.000
50	A	189	GLU	-1	-0.887	-0.940	18.398	-0.318	-0.318	0.000	0.000	0.000	0.000
51	A	190	PHE	0	-0.014	-0.027	20.315	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	191	CYS	0	-0.012	-0.021	14.003	-0.048	-0.048	0.000	0.000	0.000	0.000
53	A	192	GLY	0	0.036	0.040	13.827	0.063	0.063	0.000	0.000	0.000	0.000
54	A	193	GLU	-1	-0.907	-0.969	12.995	-0.505	-0.505	0.000	0.000	0.000	0.000
55	A	194	GLU	-1	-0.899	-0.944	7.099	-1.497	-1.497	0.000	0.000	0.000	0.000
56	A	195	LEU	0	-0.024	-0.006	8.333	-0.303	-0.303	0.000	0.000	0.000	0.000
57	A	196	LEU	0	0.000	0.001	9.127	-0.069	-0.069	0.000	0.000	0.000	0.000
58	A	197	HIS	0	0.018	-0.004	9.480	0.128	0.128	0.000	0.000	0.000	0.000
59	A	198	SER	0	-0.018	-0.003	4.865	-0.185	-0.185	0.000	0.000	0.000	0.000
60	A	199	VAL	0	-0.024	-0.022	6.498	0.407	0.407	0.000	0.000	0.000	0.000
61	A	200	LEU	0	-0.007	-0.003	8.905	0.335	0.335	0.000	0.000	0.000	0.000
62	A	201	GLN	0	0.013	0.017	6.649	0.018	0.018	0.000	0.000	0.000	0.000
63	A	202	CYS	0	-0.074	-0.042	5.984	0.468	0.468	0.000	0.000	0.000	0.000
64	A	203	LYS	1	0.881	0.940	8.306	0.443	0.443	0.000	0.000	0.000	0.000
65	A	204	SER	0	-0.035	0.002	11.033	0.123	0.123	0.000	0.000	0.000	0.000
66	A	205	VAL	0	0.009	-0.007	8.214	0.053	0.053	0.000	0.000	0.000	0.000
67	A	206	PHE	0	-0.082	-0.057	11.131	-0.058	-0.058	0.000	0.000	0.000	0.000
68	A	207	ASP	-1	-0.885	-0.954	12.394	0.278	0.278	0.000	0.000	0.000	0.000
69	A	208	VAL	0	-0.085	-0.020	14.389	-0.050	-0.050	0.000	0.000	0.000	0.000
70	A	209	LEU	0	-0.069	-0.028	12.835	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	210	ASP	-1	-0.789	-0.891	16.375	0.317	0.317	0.000	0.000	0.000	0.000
72	A	211	GLY	0	0.012	-0.007	19.459	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	212	GLU	-1	-0.969	-0.997	21.386	0.245	0.245	0.000	0.000	0.000	0.000
74	A	213	GLU	-1	-0.925	-0.962	18.125	0.607	0.607	0.000	0.000	0.000	0.000
75	A	214	MET	0	0.033	0.031	16.415	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	215	ARG	1	0.908	0.951	18.070	-0.284	-0.284	0.000	0.000	0.000	0.000
77	A	216	ARG	1	0.934	0.972	21.020	-0.374	-0.374	0.000	0.000	0.000	0.000
78	A	217	ALA	0	0.034	0.027	16.252	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	218	ARG	1	0.951	0.963	17.426	-0.209	-0.209	0.000	0.000	0.000	0.000
80	A	219	THR	0	-0.099	-0.047	18.346	-0.065	-0.065	0.000	0.000	0.000	0.000
81	A	220	ARG	1	0.873	0.929	18.055	-0.418	-0.418	0.000	0.000	0.000	0.000
82	A	221	ALA	0	0.034	0.034	15.827	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	222	ASN	0	-0.015	-0.013	17.880	-0.097	-0.097	0.000	0.000	0.000	0.000
84	A	223	PRO	0	0.048	0.036	18.818	0.025	0.025	0.000	0.000	0.000	0.000
85	A	224	TYR	0	0.088	0.037	21.020	0.015	0.015	0.000	0.000	0.000	0.000
86	A	225	GLU	-1	-0.860	-0.931	23.136	0.060	0.060	0.000	0.000	0.000	0.000
87	A	226	MET	0	-0.037	-0.029	24.848	0.000	0.000	0.000	0.000	0.000	0.000
88	A	227	ILE	0	0.043	0.042	27.668	0.004	0.004	0.000	0.000	0.000	0.000
89	A	228	ARG	1	0.846	0.929	24.453	0.006	0.006	0.000	0.000	0.000	0.000
90	A	229	GLY	0	-0.043	-0.028	29.135	0.000	0.000	0.000	0.000	0.000	0.000
91	A	230	VAL	0	0.007	0.018	31.925	0.005	0.005	0.000	0.000	0.000	0.000
92	A	231	PHE	0	0.002	0.003	34.714	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	232	PHE	0	-0.037	-0.018	36.192	0.000	0.000	0.000	0.000	0.000	0.000
94	A	233	LEU	0	-0.004	-0.005	37.465	0.006	0.006	0.000	0.000	0.000	0.000
95	A	234	ASN	0	-0.048	-0.024	35.969	0.011	0.011	0.000	0.000	0.000	0.000
96	A	235	ARG	1	0.964	0.957	29.066	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	236	ALA	0	-0.045	-0.016	32.003	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	237	ALA	0	0.060	0.044	33.025	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	238	MET	0	0.013	0.009	31.756	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	239	LYS	1	0.805	0.896	26.962	0.069	0.069	0.000	0.000	0.000	0.000
101	A	240	MET	0	0.047	0.022	31.324	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	241	ALA	0	-0.029	-0.006	34.329	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	242	ASN	0	-0.045	-0.028	28.568	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	243	MET	0	0.021	0.007	29.530	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	244	ASP	-1	-0.709	-0.813	32.322	-0.106	-0.106	0.000	0.000	0.000	0.000
106	A	245	PHE	0	-0.061	-0.026	32.853	0.001	0.001	0.000	0.000	0.000	0.000
107	A	246	VAL	0	-0.003	0.003	29.431	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	247	PHE	0	-0.008	-0.017	29.435	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	248	ASP	-1	-0.918	-0.954	34.699	-0.156	-0.156	0.000	0.000	0.000	0.000
110	A	249	ARG	1	0.777	0.886	37.782	0.109	0.109	0.000	0.000	0.000	0.000
111	A	250	MET	0	-0.030	0.004	35.345	0.006	0.006	0.000	0.000	0.000	0.000
112	A	251	PHE	0	0.005	0.004	34.654	0.005	0.005	0.000	0.000	0.000	0.000
113	A	252	THR	0	-0.029	-0.053	40.303	0.008	0.008	0.000	0.000	0.000	0.000
114	A	253	ASN	0	-0.083	-0.045	42.562	0.010	0.010	0.000	0.000	0.000	0.000
115	A	254	PRO	0	0.031	0.045	43.484	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	255	ARG	1	0.863	0.907	43.614	0.109	0.109	0.000	0.000	0.000	0.000
117	A	256	ASP	-1	-0.779	-0.888	46.105	-0.089	-0.089	0.000	0.000	0.000	0.000
118	A	257	SER	0	0.063	0.011	47.198	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	258	TYR	0	-0.096	-0.036	48.157	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	259	GLY	0	0.007	0.016	46.496	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	260	LYS	1	0.918	0.954	47.429	0.076	0.076	0.000	0.000	0.000	0.000
122	A	261	PRO	0	-0.037	-0.022	48.185	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	262	LEU	0	0.030	0.016	47.284	0.004	0.004	0.000	0.000	0.000	0.000
124	A	263	VAL	0	0.038	0.032	49.196	0.003	0.003	0.000	0.000	0.000	0.000
125	A	264	LYS	1	0.784	0.883	50.411	0.063	0.063	0.000	0.000	0.000	0.000
126	A	265	ASP	-1	-0.881	-0.951	51.801	-0.053	-0.053	0.000	0.000	0.000	0.000
127	A	266	ARG	1	0.892	0.931	53.336	0.057	0.057	0.000	0.000	0.000	0.000
128	A	267	GLU	-1	-0.884	-0.942	56.268	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	268	ALA	0	-0.019	0.012	57.023	0.001	0.001	0.000	0.000	0.000	0.000
130	A	269	GLU	-1	-0.934	-0.952	54.299	-0.056	-0.056	0.000	0.000	0.000	0.000
131	A	270	LEU	0	-0.038	-0.014	51.705	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	271	LEU	0	-0.054	-0.022	44.291	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	272	TYR	0	0.033	0.011	47.823	0.003	0.003	0.000	0.000	0.000	0.000
134	A	273	PHE	0	-0.007	-0.004	42.166	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	274	ALA	0	0.061	0.030	42.316	0.006	0.006	0.000	0.000	0.000	0.000
136	A	275	ASP	-1	-0.777	-0.881	38.242	-0.054	-0.054	0.000	0.000	0.000	0.000
137	A	276	VAL	0	0.025	0.014	37.843	0.007	0.007	0.000	0.000	0.000	0.000
138	A	277	CYS	0	-0.002	-0.016	34.860	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	278	ALA	0	0.022	0.016	34.652	0.006	0.006	0.000	0.000	0.000	0.000
140	A	279	GLY	0	0.028	0.000	36.446	0.007	0.007	0.000	0.000	0.000	0.000
141	A	280	PRO	0	-0.003	0.012	38.242	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	281	GLY	0	0.120	0.045	39.776	0.005	0.005	0.000	0.000	0.000	0.000
143	A	282	GLY	0	0.015	0.013	36.813	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	283	PHE	0	0.011	-0.017	31.952	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	284	SER	0	-0.021	-0.041	37.311	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	285	GLU	-1	-0.725	-0.831	39.253	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	286	TYR	0	-0.082	-0.058	37.995	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	287	VAL	0	-0.003	-0.002	40.077	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	288	LEU	0	0.027	0.015	42.249	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	289	TRP	0	-0.036	0.001	40.862	0.001	0.001	0.000	0.000	0.000	0.000
151	A	290	ARG	1	0.822	0.915	39.480	0.073	0.073	0.000	0.000	0.000	0.000
152	A	291	LYS	1	0.906	0.954	44.552	0.062	0.062	0.000	0.000	0.000	0.000
153	A	292	LYS	1	0.891	0.958	47.415	0.038	0.038	0.000	0.000	0.000	0.000
154	A	293	TRP	0	0.029	0.014	49.459	0.000	0.000	0.000	0.000	0.000	0.000
155	A	294	HIS	0	-0.044	-0.013	50.650	0.001	0.001	0.000	0.000	0.000	0.000
156	A	295	ALA	0	-0.008	-0.011	47.169	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	296	LYS	1	0.881	0.965	48.760	0.035	0.035	0.000	0.000	0.000	0.000
158	A	297	GLY	0	-0.015	-0.005	45.917	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	298	PHE	0	0.000	-0.005	45.631	0.004	0.004	0.000	0.000	0.000	0.000
160	A	299	GLY	0	0.035	0.012	43.234	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	300	MET	0	0.003	0.001	41.267	0.004	0.004	0.000	0.000	0.000	0.000
162	A	301	THR	0	-0.003	-0.014	40.439	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	302	LEU	0	-0.017	-0.010	34.578	0.000	0.000	0.000	0.000	0.000	0.000
164	A	303	LYS	1	0.895	0.960	34.898	-0.023	-0.023	0.000	0.000	0.000	0.000
165	A	304	GLY	0	-0.013	-0.001	39.409	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	305	PRO	0	0.002	-0.027	42.966	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	306	ASN	0	-0.008	-0.014	45.435	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	307	ASP	-1	-0.803	-0.887	40.245	0.021	0.021	0.000	0.000	0.000	0.000
169	A	308	PHE	0	-0.048	-0.022	40.901	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	309	LYS	1	0.796	0.917	36.102	0.010	0.010	0.000	0.000	0.000	0.000
171	A	310	LEU	0	-0.024	-0.015	42.441	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	311	GLU	-1	-0.861	-0.946	41.042	0.005	0.005	0.000	0.000	0.000	0.000
173	A	312	ASP	-1	-0.790	-0.855	43.601	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	313	PHE	0	-0.048	-0.047	45.623	0.000	0.000	0.000	0.000	0.000	0.000
175	A	314	TYR	0	-0.016	-0.018	47.170	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	315	SER	0	-0.001	-0.043	44.198	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	316	ALA	0	-0.018	0.009	47.029	0.001	0.001	0.000	0.000	0.000	0.000
178	A	317	SER	0	-0.026	-0.011	49.885	0.001	0.001	0.000	0.000	0.000	0.000
179	A	318	SER	0	0.025	0.012	51.365	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	319	GLU	-1	-0.965	-0.981	52.857	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	320	LEU	0	-0.020	-0.015	49.721	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	321	PHE	0	-0.035	-0.015	43.234	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	322	GLU	-1	-0.882	-0.949	48.627	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	323	PRO	0	-0.031	-0.017	46.657	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	324	TYR	0	0.006	0.006	46.870	0.001	0.001	0.000	0.000	0.000	0.000
186	A	325	TYR	0	-0.043	-0.019	47.460	0.001	0.001	0.000	0.000	0.000	0.000
187	A	334	GLY	0	0.012	-0.004	43.508	0.000	0.000	0.000	0.000	0.000	0.000
188	A	335	ASP	-1	-0.846	-0.889	40.469	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	336	ILE	0	0.029	0.003	37.395	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	337	THR	0	0.009	-0.033	37.402	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	338	ARG	1	0.899	0.984	40.274	0.006	0.006	0.000	0.000	0.000	0.000
192	A	339	PRO	0	0.049	0.021	44.083	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	340	GLU	-1	-0.839	-0.944	45.655	-0.022	-0.022	0.000	0.000	0.000	0.000
194	A	341	ASN	0	-0.026	-0.017	44.602	0.001	0.001	0.000	0.000	0.000	0.000
195	A	342	ILE	0	-0.005	0.012	41.145	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	343	SER	0	-0.022	-0.014	44.972	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	344	ALA	0	-0.019	-0.001	48.432	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	345	PHE	0	0.021	-0.003	43.454	0.000	0.000	0.000	0.000	0.000	0.000
199	A	346	ARG	1	0.933	0.972	46.767	0.058	0.058	0.000	0.000	0.000	0.000
200	A	347	ASN	0	-0.036	-0.027	47.943	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	348	PHE	0	0.014	0.026	48.942	0.000	0.000	0.000	0.000	0.000	0.000
202	A	349	VAL	0	0.046	0.029	46.266	0.000	0.000	0.000	0.000	0.000	0.000
203	A	350	LEU	0	-0.027	-0.009	49.178	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	351	ASP	-1	-0.917	-0.961	51.796	-0.036	-0.036	0.000	0.000	0.000	0.000
205	A	352	ASN	0	-0.092	-0.043	52.251	0.003	0.003	0.000	0.000	0.000	0.000
206	A	353	THR	0	-0.049	-0.037	49.434	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	354	ASP	-1	-0.912	-0.956	52.855	-0.048	-0.048	0.000	0.000	0.000	0.000
208	A	355	ARG	1	0.839	0.912	53.537	0.043	0.043	0.000	0.000	0.000	0.000
209	A	356	LYS	1	0.915	0.974	51.108	0.057	0.057	0.000	0.000	0.000	0.000
210	A	357	GLY	0	0.088	0.048	47.873	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	358	VAL	0	-0.060	-0.035	43.418	0.001	0.001	0.000	0.000	0.000	0.000
212	A	359	HIS	0	-0.001	-0.001	44.882	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	360	PHE	0	0.009	-0.020	39.179	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	361	LEU	0	0.008	0.026	37.914	0.008	0.008	0.000	0.000	0.000	0.000
215	A	362	MET	0	-0.050	0.002	36.148	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	363	ALA	0	0.040	0.016	34.720	0.010	0.010	0.000	0.000	0.000	0.000
217	A	364	ASP	-1	-0.883	-0.956	30.020	-0.073	-0.073	0.000	0.000	0.000	0.000
218	A	365	GLY	0	0.008	-0.004	30.533	0.011	0.011	0.000	0.000	0.000	0.000
219	A	366	GLY	0	-0.030	-0.017	27.478	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	367	PHE	0	-0.049	-0.014	28.115	0.008	0.008	0.000	0.000	0.000	0.000
221	A	368	SER	0	-0.009	-0.019	25.274	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	369	VAL	0	-0.020	-0.008	24.029	0.004	0.004	0.000	0.000	0.000	0.000
223	A	370	GLU	-1	-0.960	-0.980	23.752	0.173	0.173	0.000	0.000	0.000	0.000
224	A	371	GLY	0	0.025	0.018	21.182	0.000	0.000	0.000	0.000	0.000	0.000
225	A	372	GLN	0	-0.013	-0.036	19.830	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	373	GLU	-1	-0.787	-0.890	16.578	-0.135	-0.135	0.000	0.000	0.000	0.000
227	A	374	ASN	0	0.020	-0.009	15.054	-0.073	-0.073	0.000	0.000	0.000	0.000
228	A	375	LEU	0	0.035	0.027	18.108	-0.036	-0.036	0.000	0.000	0.000	0.000
229	A	376	GLN	0	0.007	0.008	21.585	0.023	0.023	0.000	0.000	0.000	0.000
230	A	377	GLU	-1	-0.717	-0.837	21.218	-0.238	-0.238	0.000	0.000	0.000	0.000
231	A	378	ILE	0	0.006	0.000	22.538	0.004	0.004	0.000	0.000	0.000	0.000
232	A	379	LEU	0	-0.020	-0.020	25.432	0.006	0.006	0.000	0.000	0.000	0.000
233	A	380	SER	0	-0.029	-0.010	26.887	0.009	0.009	0.000	0.000	0.000	0.000
234	A	381	LYS	1	0.855	0.926	28.266	0.078	0.078	0.000	0.000	0.000	0.000
235	A	382	GLN	0	-0.006	-0.025	29.633	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	383	LEU	0	-0.022	0.000	31.087	0.000	0.000	0.000	0.000	0.000	0.000
237	A	384	LEU	0	0.028	0.008	27.670	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	385	LEU	0	0.006	0.016	31.637	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	386	CYS	0	-0.035	-0.015	34.193	0.002	0.002	0.000	0.000	0.000	0.000
240	A	387	GLN	0	0.000	-0.007	33.731	0.002	0.002	0.000	0.000	0.000	0.000
241	A	388	PHE	0	0.017	-0.005	29.976	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	389	LEU	0	-0.009	0.008	35.848	0.001	0.001	0.000	0.000	0.000	0.000
243	A	390	MET	0	0.007	0.008	38.924	0.003	0.003	0.000	0.000	0.000	0.000
244	A	391	ALA	0	-0.005	-0.009	37.600	0.003	0.003	0.000	0.000	0.000	0.000
245	A	392	LEU	0	0.012	0.006	38.967	0.002	0.002	0.000	0.000	0.000	0.000
246	A	393	SER	0	-0.093	-0.045	41.661	0.006	0.006	0.000	0.000	0.000	0.000
247	A	394	ILE	0	0.011	-0.012	42.421	0.005	0.005	0.000	0.000	0.000	0.000
248	A	395	VAL	0	-0.028	0.020	40.528	0.003	0.003	0.000	0.000	0.000	0.000
249	A	396	ARG	1	0.892	0.968	43.899	0.070	0.070	0.000	0.000	0.000	0.000
250	A	397	THR	0	0.040	0.003	45.011	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	398	GLY	0	-0.041	-0.025	44.222	0.003	0.003	0.000	0.000	0.000	0.000
252	A	399	GLY	0	-0.035	-0.014	43.137	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	400	HIS	0	-0.005	-0.005	38.108	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	401	PHE	0	0.018	0.002	34.042	0.010	0.010	0.000	0.000	0.000	0.000
255	A	402	ILE	0	-0.021	0.007	31.335	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	403	CYS	0	-0.001	0.006	30.440	0.018	0.018	0.000	0.000	0.000	0.000
257	A	404	LYS	1	0.839	0.961	25.953	0.085	0.085	0.000	0.000	0.000	0.000
258	A	405	THR	0	0.008	-0.002	24.514	0.019	0.019	0.000	0.000	0.000	0.000
259	A	406	PHE	0	-0.035	-0.032	21.398	0.003	0.003	0.000	0.000	0.000	0.000
260	A	407	ASP	-1	-0.796	-0.896	17.323	-0.363	-0.363	0.000	0.000	0.000	0.000
261	A	408	LEU	0	-0.040	-0.023	20.257	0.041	0.041	0.000	0.000	0.000	0.000
262	A	409	PHE	0	0.043	0.024	15.164	-0.039	-0.039	0.000	0.000	0.000	0.000
263	A	410	THR	0	-0.057	-0.036	20.377	0.009	0.009	0.000	0.000	0.000	0.000
264	A	411	PRO	0	0.099	0.035	23.530	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	412	PHE	0	-0.034	-0.006	26.450	0.009	0.009	0.000	0.000	0.000	0.000
266	A	413	SER	0	-0.036	-0.028	24.843	0.014	0.014	0.000	0.000	0.000	0.000
267	A	414	VAL	0	0.027	0.014	23.876	0.004	0.004	0.000	0.000	0.000	0.000
268	A	415	GLY	0	0.044	0.022	26.937	0.001	0.001	0.000	0.000	0.000	0.000
269	A	416	LEU	0	-0.033	-0.016	30.115	0.009	0.009	0.000	0.000	0.000	0.000
270	A	417	VAL	0	-0.024	-0.025	27.092	0.006	0.006	0.000	0.000	0.000	0.000
271	A	418	TYR	0	0.042	0.020	30.211	0.000	0.000	0.000	0.000	0.000	0.000
272	A	419	LEU	0	0.039	0.010	31.818	0.008	0.008	0.000	0.000	0.000	0.000
273	A	420	LEU	0	-0.048	-0.028	32.290	0.007	0.007	0.000	0.000	0.000	0.000
274	A	421	TYR	0	-0.096	-0.083	32.097	0.004	0.004	0.000	0.000	0.000	0.000
275	A	422	CYS	0	0.021	0.020	34.149	0.002	0.002	0.000	0.000	0.000	0.000
276	A	423	CYS	0	-0.064	-0.019	37.372	0.011	0.011	0.000	0.000	0.000	0.000
277	A	424	PHE	0	-0.027	-0.020	36.466	0.010	0.010	0.000	0.000	0.000	0.000
278	A	425	GLU	-1	-0.927	-0.958	37.877	-0.148	-0.148	0.000	0.000	0.000	0.000
279	A	426	ARG	1	0.909	0.967	34.311	0.192	0.192	0.000	0.000	0.000	0.000
280	A	427	VAL	0	0.058	0.036	30.137	0.010	0.010	0.000	0.000	0.000	0.000
281	A	428	CYS	0	-0.052	-0.007	28.331	-0.016	-0.016	0.000	0.000	0.000	0.000
282	A	429	LEU	0	0.022	0.027	23.739	0.020	0.020	0.000	0.000	0.000	0.000
283	A	430	PHE	0	0.021	0.002	24.672	-0.026	-0.026	0.000	0.000	0.000	0.000
284	A	431	LYS	1	0.892	0.948	18.571	0.284	0.284	0.000	0.000	0.000	0.000
285	A	432	PRO	0	0.013	0.032	23.347	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	433	ILE	0	0.040	0.014	22.930	0.007	0.007	0.000	0.000	0.000	0.000
287	A	434	THR	0	-0.049	-0.034	24.452	0.027	0.027	0.000	0.000	0.000	0.000
288	A	435	SER	0	-0.132	-0.048	23.188	0.027	0.027	0.000	0.000	0.000	0.000
289	A	436	ARG	1	0.801	0.874	20.194	-0.046	-0.046	0.000	0.000	0.000	0.000
290	A	437	PRO	0	0.064	0.026	16.784	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	438	ALA	0	0.033	0.021	14.596	-0.062	-0.062	0.000	0.000	0.000	0.000
292	A	439	ASN	0	-0.020	0.018	15.439	-0.022	-0.022	0.000	0.000	0.000	0.000
293	A	440	SER	0	0.065	-0.010	17.284	-0.067	-0.067	0.000	0.000	0.000	0.000
294	A	441	GLU	-1	-0.893	-0.922	18.729	-0.109	-0.109	0.000	0.000	0.000	0.000
295	A	442	ARG	1	0.895	0.957	18.104	0.353	0.353	0.000	0.000	0.000	0.000
296	A	443	TYR	0	-0.029	-0.032	23.756	0.041	0.041	0.000	0.000	0.000	0.000
297	A	444	VAL	0	0.036	0.026	27.184	-0.025	-0.025	0.000	0.000	0.000	0.000
298	A	445	VAL	0	-0.044	-0.027	29.070	0.023	0.023	0.000	0.000	0.000	0.000
299	A	446	CYS	0	-0.019	0.002	31.708	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	447	LYS	1	0.947	0.956	34.776	0.169	0.169	0.000	0.000	0.000	0.000
301	A	448	GLY	0	0.046	-0.001	37.553	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	449	LEU	0	-0.072	-0.008	40.682	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	450	LYS	1	1.008	1.016	39.178	0.157	0.157	0.000	0.000	0.000	0.000
304	A	451	VAL	0	-0.032	-0.031	43.867	0.005	0.005	0.000	0.000	0.000	0.000
305	A	452	GLY	0	0.016	0.010	46.261	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	453	ILE	0	0.066	0.030	42.301	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	454	ASP	-1	-0.902	-0.964	43.987	-0.075	-0.075	0.000	0.000	0.000	0.000
308	A	455	ASP	-1	-0.722	-0.856	45.347	-0.079	-0.079	0.000	0.000	0.000	0.000
309	A	456	VAL	0	0.025	0.013	39.039	0.001	0.001	0.000	0.000	0.000	0.000
310	A	457	ARG	1	0.789	0.902	41.278	0.072	0.072	0.000	0.000	0.000	0.000
311	A	458	ASP	-1	-0.860	-0.943	42.864	-0.063	-0.063	0.000	0.000	0.000	0.000
312	A	459	TYR	0	-0.030	-0.040	37.051	0.007	0.007	0.000	0.000	0.000	0.000
313	A	460	LEU	0	0.015	-0.009	36.321	0.003	0.003	0.000	0.000	0.000	0.000
314	A	461	PHE	0	-0.005	-0.003	39.775	0.006	0.006	0.000	0.000	0.000	0.000
315	A	462	ALA	0	-0.011	-0.006	42.665	0.006	0.006	0.000	0.000	0.000	0.000
316	A	463	VAL	0	0.016	-0.001	36.251	0.005	0.005	0.000	0.000	0.000	0.000
317	A	464	ASN	0	0.014	0.002	38.586	0.005	0.005	0.000	0.000	0.000	0.000
318	A	465	ILE	0	-0.027	-0.003	39.603	0.007	0.007	0.000	0.000	0.000	0.000
319	A	466	LYS	1	0.882	0.948	39.060	0.049	0.049	0.000	0.000	0.000	0.000
320	A	467	LEU	0	0.031	0.000	34.211	0.005	0.005	0.000	0.000	0.000	0.000
321	A	468	ASN	0	-0.041	-0.039	38.053	0.008	0.008	0.000	0.000	0.000	0.000
322	A	469	GLN	0	-0.047	-0.011	40.613	0.004	0.004	0.000	0.000	0.000	0.000
323	A	470	LEU	0	-0.024	-0.001	37.078	0.004	0.004	0.000	0.000	0.000	0.000
324	A	471	ARG	1	0.950	0.994	36.832	0.017	0.017	0.000	0.000	0.000	0.000
325	A	472	ASN	0	-0.056	-0.033	36.501	0.006	0.006	0.000	0.000	0.000	0.000
326	A	473	THR	0	0.016	0.018	37.126	0.004	0.004	0.000	0.000	0.000	0.000
327	A	474	ASP	-1	-0.877	-0.946	34.470	0.001	0.001	0.000	0.000	0.000	0.000
328	A	475	SER	0	-0.006	0.008	34.269	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	476	ASP	-1	-0.839	-0.919	30.914	-0.051	-0.051	0.000	0.000	0.000	0.000
330	A	477	VAL	0	0.015	0.007	33.894	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	478	ASN	0	-0.050	-0.030	29.842	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	479	LEU	0	0.006	0.017	29.317	-0.015	-0.015	0.000	0.000	0.000	0.000
333	A	480	VAL	0	0.002	-0.002	32.034	0.012	0.012	0.000	0.000	0.000	0.000
334	A	481	VAL	0	0.071	0.057	32.462	0.005	0.005	0.000	0.000	0.000	0.000
335	A	482	PRO	0	0.014	0.018	32.205	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	483	LEU	0	0.054	0.011	26.515	-0.008	-0.008	0.000	0.000	0.000	0.000
337	A	484	GLU	-1	-0.931	-0.947	30.318	-0.211	-0.211	0.000	0.000	0.000	0.000
338	A	485	VAL	0	-0.008	-0.005	32.680	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	486	ILE	0	-0.021	-0.009	27.996	-0.009	-0.009	0.000	0.000	0.000	0.000
340	A	487	LYS	1	0.848	0.918	23.587	0.321	0.321	0.000	0.000	0.000	0.000
341	A	488	GLY	0	0.004	0.016	29.288	-0.012	-0.012	0.000	0.000	0.000	0.000
342	A	489	ASP	-1	-0.811	-0.878	31.768	-0.244	-0.244	0.000	0.000	0.000	0.000
343	A	490	HIS	0	-0.026	-0.036	29.138	-0.014	-0.014	0.000	0.000	0.000	0.000
344	A	491	GLU	-1	-0.890	-0.931	28.013	-0.297	-0.297	0.000	0.000	0.000	0.000
345	A	492	PHE	0	-0.019	-0.005	27.821	-0.025	-0.025	0.000	0.000	0.000	0.000
346	A	493	THR	0	0.033	-0.001	24.763	-0.023	-0.023	0.000	0.000	0.000	0.000
347	A	494	ASP	-1	-0.913	-0.958	23.798	-0.467	-0.467	0.000	0.000	0.000	0.000
348	A	495	TYR	0	-0.128	-0.093	22.900	-0.058	-0.058	0.000	0.000	0.000	0.000
349	A	496	MET	0	0.003	0.010	22.333	-0.022	-0.022	0.000	0.000	0.000	0.000
350	A	497	ILE	0	0.002	0.014	18.287	-0.028	-0.028	0.000	0.000	0.000	0.000
351	A	498	ARG	1	0.959	0.997	18.288	0.443	0.443	0.000	0.000	0.000	0.000
352	A	499	SER	0	-0.065	-0.033	18.430	-0.074	-0.074	0.000	0.000	0.000	0.000
353	A	500	ASN	0	-0.008	-0.033	17.343	-0.016	-0.016	0.000	0.000	0.000	0.000
354	A	501	GLU	-1	-0.848	-0.930	14.252	-1.118	-1.118	0.000	0.000	0.000	0.000
355	A	502	SER	0	-0.033	-0.004	13.515	-0.225	-0.225	0.000	0.000	0.000	0.000
356	A	503	HIS	0	-0.028	-0.010	14.454	-0.071	-0.071	0.000	0.000	0.000	0.000
357	A	504	CYS	0	0.009	0.003	11.040	0.048	0.048	0.000	0.000	0.000	0.000
358	A	505	SER	0	-0.028	-0.017	9.690	-0.281	-0.281	0.000	0.000	0.000	0.000
359	A	506	LEU	0	-0.031	-0.023	10.065	-0.163	-0.163	0.000	0.000	0.000	0.000
360	A	507	GLN	0	0.001	-0.001	12.141	0.057	0.057	0.000	0.000	0.000	0.000
361	A	508	ILE	0	0.006	-0.003	5.642	0.259	0.259	0.000	0.000	0.000	0.000
362	A	509	LYS	1	0.936	0.977	8.595	2.112	2.112	0.000	0.000	0.000	0.000
363	A	510	ALA	0	-0.006	0.001	9.632	0.418	0.418	0.000	0.000	0.000	0.000
364	A	511	LEU	0	-0.010	-0.014	9.670	0.231	0.231	0.000	0.000	0.000	0.000
365	A	512	ALA	0	-0.004	0.007	6.337	0.385	0.385	0.000	0.000	0.000	0.000
366	A	513	LYS	1	0.843	0.914	7.941	0.402	0.402	0.000	0.000	0.000	0.000
367	A	514	ILE	0	-0.032	-0.018	11.086	0.066	0.066	0.000	0.000	0.000	0.000
368	A	515	HIS	0	0.025	0.016	8.090	0.211	0.211	0.000	0.000	0.000	0.000
369	A	516	ALA	0	0.016	0.000	9.474	0.036	0.036	0.000	0.000	0.000	0.000
370	A	517	PHE	0	-0.006	-0.007	11.050	-0.137	-0.137	0.000	0.000	0.000	0.000
371	A	518	VAL	0	-0.059	-0.019	13.511	-0.110	-0.110	0.000	0.000	0.000	0.000
372	A	519	GLN	0	-0.027	-0.010	10.764	-0.210	-0.210	0.000	0.000	0.000	0.000
373	A	520	ASP	-1	-0.812	-0.852	14.107	0.447	0.447	0.000	0.000	0.000	0.000
374	A	521	THR	0	-0.092	-0.051	16.164	-0.063	-0.063	0.000	0.000	0.000	0.000
375	A	522	THR	0	-0.093	-0.086	19.015	-0.071	-0.071	0.000	0.000	0.000	0.000
376	A	523	LEU	0	-0.033	0.001	13.787	-0.061	-0.061	0.000	0.000	0.000	0.000
377	A	524	SER	0	-0.044	-0.033	18.204	-0.015	-0.015	0.000	0.000	0.000	0.000
378	A	525	GLU	-1	-0.711	-0.841	18.548	-0.071	-0.071	0.000	0.000	0.000	0.000
379	A	526	PRO	0	-0.031	-0.011	21.051	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	527	ARG	1	0.877	0.934	19.484	0.137	0.137	0.000	0.000	0.000	0.000
381	A	528	GLN	0	-0.008	-0.020	22.510	-0.007	-0.007	0.000	0.000	0.000	0.000
382	A	529	ALA	0	-0.006	-0.015	26.120	-0.008	-0.008	0.000	0.000	0.000	0.000
383	A	530	GLU	-1	-0.960	-0.984	28.115	-0.100	-0.100	0.000	0.000	0.000	0.000
384	A	531	ILE	0	0.049	0.031	24.702	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	532	ARG	1	0.939	0.971	28.820	0.006	0.006	0.000	0.000	0.000	0.000
386	A	533	LYS	1	0.955	0.974	30.837	0.047	0.047	0.000	0.000	0.000	0.000
387	A	534	GLU	-1	-0.796	-0.901	31.291	-0.119	-0.119	0.000	0.000	0.000	0.000
388	A	535	CYS	0	-0.017	0.005	29.589	-0.011	-0.011	0.000	0.000	0.000	0.000
389	A	536	LEU	0	-0.010	0.009	32.419	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	537	ARG	1	0.835	0.914	35.668	0.105	0.105	0.000	0.000	0.000	0.000
391	A	538	LEU	0	-0.058	-0.016	31.932	0.001	0.001	0.000	0.000	0.000	0.000
392	A	539	TRP	0	0.030	0.002	29.375	0.007	0.007	0.000	0.000	0.000	0.000
393	A	540	GLY	0	-0.008	0.005	36.308	0.004	0.004	0.000	0.000	0.000	0.000
394	A	541	ILE	0	-0.044	-0.038	36.465	0.004	0.004	0.000	0.000	0.000	0.000
395	A	542	PRO	0	-0.015	-0.009	39.187	0.000	0.000	0.000	0.000	0.000	0.000
396	A	543	ASP	-1	-0.911	-0.955	37.331	-0.029	-0.029	0.000	0.000	0.000	0.000
397	A	544	GLN	0	-0.041	-0.025	39.507	0.006	0.006	0.000	0.000	0.000	0.000
398	A	545	ALA	0	0.016	0.017	39.101	-0.001	-0.001	0.000	0.000	0.000	0.000

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