FMO DATABASE

FMODB ID: R84Q8

Calculation Name: 4I5S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I5S

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DT64

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	389
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5527402.957796
FMO2-HF: Nuclear repulsion	5372028.569395
FMO2-HF: Total energy	-155374.388401
FMO2-MP2: Total energy	-155830.055466

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:37:ASN)

Summations of interaction energy for fragment #1(A:37: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.
-27.179	-19.649	3.562	-4.626	-6.463	-0.003

Interaction energy analysis for fragmet #1(A:37:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / q_NPA : 0.023

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	39	ASN	0	0.006	-0.011	3.088	-6.595	-3.635	0.235	-1.503	-1.692	0.012
4	A	40	GLN	0	0.072	0.041	2.264	-11.407	-8.267	3.296	-2.699	-3.736	-0.013
5	A	41	VAL	0	0.074	0.041	3.945	-0.282	0.214	0.005	-0.182	-0.318	0.000
6	A	42	LYS	1	0.919	0.976	5.930	-1.737	-1.737	0.000	0.000	0.000	0.000
7	A	43	GLN	0	-0.004	-0.006	6.575	-0.429	-0.429	0.000	0.000	0.000	0.000
8	A	44	LEU	0	0.032	0.017	7.639	0.068	0.068	0.000	0.000	0.000	0.000
9	A	45	ASN	0	-0.040	-0.037	9.378	0.261	0.261	0.000	0.000	0.000	0.000
10	A	46	ALA	0	-0.005	0.008	11.463	0.086	0.086	0.000	0.000	0.000	0.000
11	A	47	LYS	1	0.776	0.912	12.509	0.898	0.898	0.000	0.000	0.000	0.000
12	A	48	VAL	0	0.042	0.011	13.205	0.074	0.074	0.000	0.000	0.000	0.000
13	A	49	ARG	1	0.892	0.938	15.338	0.268	0.268	0.000	0.000	0.000	0.000
14	A	50	SER	0	-0.006	-0.004	16.885	0.084	0.084	0.000	0.000	0.000	0.000
15	A	51	LEU	0	0.014	0.008	17.636	0.033	0.033	0.000	0.000	0.000	0.000
16	A	52	ILE	0	-0.045	-0.010	18.695	0.035	0.035	0.000	0.000	0.000	0.000
17	A	53	THR	0	-0.095	-0.050	21.677	0.039	0.039	0.000	0.000	0.000	0.000
18	A	54	GLY	0	0.019	0.012	23.468	0.028	0.028	0.000	0.000	0.000	0.000
19	A	55	HIS	0	-0.031	-0.007	20.036	0.010	0.010	0.000	0.000	0.000	0.000
20	A	56	TYR	0	0.003	-0.018	20.596	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	57	THR	0	0.008	-0.006	16.533	0.073	0.073	0.000	0.000	0.000	0.000
22	A	58	ASP	-1	-0.877	-0.929	17.272	-0.479	-0.479	0.000	0.000	0.000	0.000
23	A	59	LYS	1	0.766	0.864	15.176	0.833	0.833	0.000	0.000	0.000	0.000
24	A	60	LEU	0	-0.022	-0.001	9.413	0.068	0.068	0.000	0.000	0.000	0.000
25	A	61	LYS	1	0.820	0.880	9.416	1.026	1.026	0.000	0.000	0.000	0.000
26	A	62	VAL	0	0.027	0.010	8.406	-0.588	-0.588	0.000	0.000	0.000	0.000
27	A	63	GLU	-1	-0.853	-0.904	4.835	-1.307	-1.307	0.000	0.000	0.000	0.000
28	A	64	ASP	-1	-0.845	-0.905	4.393	-2.666	-2.593	-0.001	-0.005	-0.066	0.000
29	A	65	ASN	0	-0.053	-0.024	6.277	-0.368	-0.368	0.000	0.000	0.000	0.000
30	A	66	SER	0	-0.030	-0.021	3.746	-1.576	-1.226	0.003	-0.120	-0.233	-0.001
31	A	67	ASP	-1	-0.884	-0.941	5.882	-2.645	-2.645	0.000	0.000	0.000	0.000
32	A	68	LEU	0	0.017	0.005	3.308	-0.274	0.237	0.024	-0.117	-0.418	-0.001
33	A	69	SER	0	-0.045	-0.048	5.486	-0.824	-0.824	0.000	0.000	0.000	0.000
34	A	70	GLU	-1	-0.843	-0.899	7.005	-0.939	-0.939	0.000	0.000	0.000	0.000
35	A	71	LEU	0	0.000	0.006	9.417	0.380	0.380	0.000	0.000	0.000	0.000
36	A	72	VAL	0	-0.035	-0.029	6.623	0.402	0.402	0.000	0.000	0.000	0.000
37	A	73	ASN	0	-0.014	-0.001	9.875	0.383	0.383	0.000	0.000	0.000	0.000
38	A	74	ASN	0	-0.041	-0.031	12.708	0.369	0.369	0.000	0.000	0.000	0.000
39	A	75	VAL	0	-0.017	-0.013	12.386	0.226	0.226	0.000	0.000	0.000	0.000
40	A	76	ASN	0	-0.009	-0.005	12.577	0.332	0.332	0.000	0.000	0.000	0.000
41	A	77	ASP	-1	-0.782	-0.890	15.566	-0.886	-0.886	0.000	0.000	0.000	0.000
42	A	78	LEU	0	-0.023	0.001	17.814	0.114	0.114	0.000	0.000	0.000	0.000
43	A	79	SER	0	-0.020	-0.034	17.850	0.123	0.123	0.000	0.000	0.000	0.000
44	A	80	GLU	-1	-0.731	-0.852	18.178	-0.717	-0.717	0.000	0.000	0.000	0.000
45	A	81	VAL	0	-0.006	-0.001	21.685	0.068	0.068	0.000	0.000	0.000	0.000
46	A	82	PHE	0	0.016	0.015	22.978	0.054	0.054	0.000	0.000	0.000	0.000
47	A	83	ARG	1	0.845	0.915	23.886	0.363	0.363	0.000	0.000	0.000	0.000
48	A	84	LEU	0	0.012	0.007	25.674	0.040	0.040	0.000	0.000	0.000	0.000
49	A	85	THR	0	-0.046	-0.032	27.676	0.031	0.031	0.000	0.000	0.000	0.000
50	A	86	HIS	0	0.008	0.009	28.222	0.021	0.021	0.000	0.000	0.000	0.000
51	A	87	GLU	-1	-0.797	-0.889	29.204	-0.231	-0.231	0.000	0.000	0.000	0.000
52	A	88	ASN	0	-0.095	-0.047	31.651	0.036	0.036	0.000	0.000	0.000	0.000
53	A	89	LEU	0	0.030	0.032	33.272	0.019	0.019	0.000	0.000	0.000	0.000
54	A	90	ALA	0	0.003	-0.007	33.783	0.019	0.019	0.000	0.000	0.000	0.000
55	A	91	GLN	0	0.013	0.018	35.571	0.026	0.026	0.000	0.000	0.000	0.000
56	A	92	GLU	-1	-0.936	-0.977	37.533	-0.203	-0.203	0.000	0.000	0.000	0.000
57	A	93	LYS	1	0.980	0.996	38.588	0.168	0.168	0.000	0.000	0.000	0.000
58	A	94	ASN	0	-0.017	-0.028	37.820	0.016	0.016	0.000	0.000	0.000	0.000
59	A	95	ARG	1	0.902	0.947	39.765	0.197	0.197	0.000	0.000	0.000	0.000
60	A	96	LEU	0	0.016	0.015	42.978	0.009	0.009	0.000	0.000	0.000	0.000
61	A	97	THR	0	0.007	-0.007	43.442	0.008	0.008	0.000	0.000	0.000	0.000
62	A	98	SER	0	-0.058	-0.005	45.346	0.007	0.007	0.000	0.000	0.000	0.000
63	A	99	ILE	0	0.006	-0.007	47.018	0.006	0.006	0.000	0.000	0.000	0.000
64	A	100	LEU	0	-0.001	-0.004	48.118	0.005	0.005	0.000	0.000	0.000	0.000
65	A	101	SER	0	-0.074	-0.049	49.061	0.006	0.006	0.000	0.000	0.000	0.000
66	A	102	TYR	0	-0.041	-0.039	48.264	0.003	0.003	0.000	0.000	0.000	0.000
67	A	103	MET	0	-0.065	-0.007	52.880	0.000	0.000	0.000	0.000	0.000	0.000
68	A	104	THR	0	-0.008	-0.032	55.265	0.001	0.001	0.000	0.000	0.000	0.000
69	A	105	ASP	-1	-0.821	-0.872	58.306	-0.071	-0.071	0.000	0.000	0.000	0.000
70	A	106	GLY	0	0.056	0.028	57.656	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	107	VAL	0	-0.056	-0.042	54.544	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	108	LEU	0	0.016	0.008	54.682	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	109	ALA	0	-0.028	-0.017	52.289	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	110	THR	0	0.052	0.023	53.765	0.001	0.001	0.000	0.000	0.000	0.000
75	A	111	ASP	-1	-0.821	-0.905	52.166	-0.086	-0.086	0.000	0.000	0.000	0.000
76	A	112	ARG	1	0.898	0.949	52.110	0.093	0.093	0.000	0.000	0.000	0.000
77	A	113	SER	0	-0.015	-0.008	55.677	0.003	0.003	0.000	0.000	0.000	0.000
78	A	114	GLY	0	0.022	0.016	56.728	0.004	0.004	0.000	0.000	0.000	0.000
79	A	115	LYS	1	0.801	0.898	51.986	0.071	0.071	0.000	0.000	0.000	0.000
80	A	116	ILE	0	0.006	-0.001	53.568	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	117	THR	0	-0.055	-0.027	49.209	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	118	VAL	0	-0.082	-0.053	48.623	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	119	ILE	0	0.078	0.039	51.074	0.002	0.002	0.000	0.000	0.000	0.000
84	A	120	ASN	0	0.034	0.017	51.914	0.001	0.001	0.000	0.000	0.000	0.000
85	A	121	ASP	-1	-0.809	-0.904	51.138	-0.080	-0.080	0.000	0.000	0.000	0.000
86	A	122	MET	0	-0.051	0.011	54.226	0.005	0.005	0.000	0.000	0.000	0.000
87	A	123	ALA	0	0.060	0.020	56.691	0.003	0.003	0.000	0.000	0.000	0.000
88	A	124	GLN	0	-0.058	-0.026	52.239	0.005	0.005	0.000	0.000	0.000	0.000
89	A	125	LYS	1	0.886	0.945	55.466	0.070	0.070	0.000	0.000	0.000	0.000
90	A	126	GLN	0	0.029	-0.002	60.067	0.000	0.000	0.000	0.000	0.000	0.000
91	A	127	LEU	0	0.014	-0.009	59.672	0.002	0.002	0.000	0.000	0.000	0.000
92	A	128	ASN	0	-0.059	-0.011	61.756	0.001	0.001	0.000	0.000	0.000	0.000
93	A	129	VAL	0	-0.020	0.002	57.528	0.001	0.001	0.000	0.000	0.000	0.000
94	A	130	THR	0	0.022	-0.020	54.030	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	131	ARG	1	0.908	0.942	48.197	0.089	0.089	0.000	0.000	0.000	0.000
96	A	132	GLU	-1	-0.896	-0.935	50.425	-0.059	-0.059	0.000	0.000	0.000	0.000
97	A	133	GLN	0	0.009	0.014	52.382	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	134	ALA	0	0.026	0.015	54.395	0.000	0.000	0.000	0.000	0.000	0.000
99	A	135	LEU	0	-0.068	-0.037	48.668	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	136	GLU	-1	-0.885	-0.921	51.996	-0.067	-0.067	0.000	0.000	0.000	0.000
101	A	137	CYS	0	-0.020	0.002	55.190	0.003	0.003	0.000	0.000	0.000	0.000
102	A	138	ASN	0	-0.057	-0.045	57.009	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	139	ILE	0	0.000	-0.015	59.022	0.001	0.001	0.000	0.000	0.000	0.000
104	A	140	LEU	0	-0.034	-0.015	61.367	0.001	0.001	0.000	0.000	0.000	0.000
105	A	141	ASP	-1	-0.751	-0.849	61.378	-0.053	-0.053	0.000	0.000	0.000	0.000
106	A	142	ILE	0	-0.114	-0.060	61.677	0.001	0.001	0.000	0.000	0.000	0.000
107	A	143	LEU	0	-0.066	-0.029	65.695	0.000	0.000	0.000	0.000	0.000	0.000
108	A	144	ASP	-1	-0.893	-0.935	68.357	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	145	ASP	-1	-0.915	-0.945	69.982	-0.044	-0.044	0.000	0.000	0.000	0.000
110	A	146	ASP	-1	-1.008	-1.012	71.556	-0.043	-0.043	0.000	0.000	0.000	0.000
111	A	147	SER	0	-0.059	-0.039	68.093	0.000	0.000	0.000	0.000	0.000	0.000
112	A	148	TYR	0	-0.013	-0.024	65.040	0.000	0.000	0.000	0.000	0.000	0.000
113	A	149	THR	0	0.065	0.025	60.367	0.000	0.000	0.000	0.000	0.000	0.000
114	A	150	TYR	0	-0.031	-0.017	62.625	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	151	ASN	0	0.039	0.017	64.985	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	152	ASP	-1	-0.790	-0.857	63.847	-0.063	-0.063	0.000	0.000	0.000	0.000
117	A	153	LEU	0	-0.072	-0.045	59.066	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	154	ILE	0	-0.062	-0.024	63.056	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	155	THR	0	-0.043	-0.039	66.089	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	156	LYS	1	0.816	0.905	63.304	0.071	0.071	0.000	0.000	0.000	0.000
121	A	157	THR	0	0.046	0.037	64.954	0.000	0.000	0.000	0.000	0.000	0.000
122	A	158	PRO	0	-0.050	-0.035	66.182	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	159	GLU	-1	-0.847	-0.932	67.290	-0.057	-0.057	0.000	0.000	0.000	0.000
124	A	160	ILE	0	-0.017	-0.034	69.220	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	161	VAL	0	0.074	0.068	67.419	0.002	0.002	0.000	0.000	0.000	0.000
126	A	162	LEU	0	0.005	-0.004	70.326	0.000	0.000	0.000	0.000	0.000	0.000
127	A	163	THR	0	-0.025	-0.034	69.067	0.000	0.000	0.000	0.000	0.000	0.000
128	A	164	ARG	1	0.850	0.924	71.055	0.035	0.035	0.000	0.000	0.000	0.000
129	A	165	ARG	1	0.876	0.948	63.791	0.051	0.051	0.000	0.000	0.000	0.000
130	A	166	ASP	-1	-0.813	-0.912	66.754	-0.045	-0.045	0.000	0.000	0.000	0.000
131	A	167	GLU	-1	-0.952	-0.972	66.296	-0.038	-0.038	0.000	0.000	0.000	0.000
132	A	168	TYR	0	-0.060	-0.032	68.958	0.003	0.003	0.000	0.000	0.000	0.000
133	A	169	ASP	-1	-0.872	-0.933	72.739	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	170	GLU	-1	-0.983	-0.981	71.334	-0.041	-0.041	0.000	0.000	0.000	0.000
135	A	171	PHE	0	-0.039	-0.020	71.636	0.000	0.000	0.000	0.000	0.000	0.000
136	A	172	ILE	0	0.040	0.036	65.814	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	173	THR	0	-0.025	-0.035	70.068	0.001	0.001	0.000	0.000	0.000	0.000
138	A	174	LEU	0	0.002	0.024	64.533	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	175	ARG	1	0.939	0.972	67.537	0.057	0.057	0.000	0.000	0.000	0.000
140	A	176	ILE	0	-0.006	0.003	63.062	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	177	ARG	1	0.892	0.950	63.089	0.071	0.071	0.000	0.000	0.000	0.000
142	A	178	PHE	0	0.025	0.017	60.998	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	179	ALA	0	-0.029	-0.021	58.578	0.000	0.000	0.000	0.000	0.000	0.000
144	A	180	LEU	0	-0.008	-0.001	57.848	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	181	ASN	0	0.019	0.021	50.832	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	182	ARG	1	0.882	0.933	53.048	0.091	0.091	0.000	0.000	0.000	0.000
147	A	183	ARG	1	0.830	0.891	45.574	0.140	0.140	0.000	0.000	0.000	0.000
148	A	184	GLU	-1	-0.763	-0.853	47.531	-0.141	-0.141	0.000	0.000	0.000	0.000
149	A	185	SER	0	-0.035	-0.012	51.117	0.003	0.003	0.000	0.000	0.000	0.000
150	A	186	GLY	0	-0.001	0.006	52.868	0.004	0.004	0.000	0.000	0.000	0.000
151	A	187	PHE	0	0.006	-0.005	50.472	0.005	0.005	0.000	0.000	0.000	0.000
152	A	188	ILE	0	0.014	0.011	54.101	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	189	SER	0	-0.022	-0.035	50.286	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	190	GLY	0	-0.015	-0.007	52.245	0.001	0.001	0.000	0.000	0.000	0.000
155	A	191	LEU	0	0.002	0.010	54.898	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	192	ILE	0	-0.025	-0.023	53.152	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	193	ALA	0	0.014	0.010	56.680	0.002	0.002	0.000	0.000	0.000	0.000
158	A	194	VAL	0	-0.007	-0.002	58.428	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	195	LEU	0	0.013	0.011	59.423	0.002	0.002	0.000	0.000	0.000	0.000
160	A	196	HIS	0	-0.026	-0.022	62.482	0.000	0.000	0.000	0.000	0.000	0.000
161	A	197	ASP	-1	-0.766	-0.907	64.722	-0.051	-0.051	0.000	0.000	0.000	0.000
162	A	198	ALA	0	-0.047	-0.023	67.030	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	199	THR	0	-0.028	-0.024	70.270	0.002	0.002	0.000	0.000	0.000	0.000
164	A	200	GLU	-1	-0.902	-0.919	72.282	-0.047	-0.047	0.000	0.000	0.000	0.000
165	A	201	GLN	0	-0.046	-0.055	72.684	0.000	0.000	0.000	0.000	0.000	0.000
166	A	202	GLU	-1	-0.909	-0.964	74.918	-0.041	-0.041	0.000	0.000	0.000	0.000
167	A	203	LYS	1	0.886	0.950	73.848	0.044	0.044	0.000	0.000	0.000	0.000
168	A	204	GLU	-1	-0.837	-0.919	77.281	-0.044	-0.044	0.000	0.000	0.000	0.000
169	A	205	GLU	-1	-0.869	-0.893	79.480	-0.040	-0.040	0.000	0.000	0.000	0.000
170	A	206	ARG	1	0.844	0.895	79.619	0.037	0.037	0.000	0.000	0.000	0.000
171	A	207	GLU	-1	-0.798	-0.863	82.660	-0.032	-0.032	0.000	0.000	0.000	0.000
172	A	208	ARG	1	0.827	0.901	79.449	0.044	0.044	0.000	0.000	0.000	0.000
173	A	209	ARG	1	0.848	0.909	81.263	0.040	0.040	0.000	0.000	0.000	0.000
174	A	210	LEU	0	0.014	0.005	86.799	0.001	0.001	0.000	0.000	0.000	0.000
175	A	211	PHE	0	-0.011	0.001	88.675	0.001	0.001	0.000	0.000	0.000	0.000
176	A	212	VAL	0	0.019	0.005	90.212	0.001	0.001	0.000	0.000	0.000	0.000
177	A	213	SER	0	-0.010	-0.007	91.054	0.001	0.001	0.000	0.000	0.000	0.000
178	A	214	ASN	0	0.036	0.024	91.604	0.002	0.002	0.000	0.000	0.000	0.000
179	A	215	VAL	0	0.004	0.006	94.629	0.001	0.001	0.000	0.000	0.000	0.000
180	A	216	SER	0	-0.039	-0.030	95.264	0.001	0.001	0.000	0.000	0.000	0.000
181	A	217	HIS	0	-0.090	-0.052	95.260	0.001	0.001	0.000	0.000	0.000	0.000
182	A	218	GLU	-1	-0.757	-0.848	97.722	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	219	LEU	0	0.039	0.013	100.306	0.001	0.001	0.000	0.000	0.000	0.000
184	A	220	ARG	1	0.900	0.968	101.413	0.026	0.026	0.000	0.000	0.000	0.000
185	A	221	THR	0	0.067	0.034	104.435	0.000	0.000	0.000	0.000	0.000	0.000
186	A	222	PRO	0	0.031	0.038	105.069	0.000	0.000	0.000	0.000	0.000	0.000
187	A	223	LEU	0	0.013	-0.006	105.072	0.000	0.000	0.000	0.000	0.000	0.000
188	A	224	THR	0	-0.063	-0.054	108.051	0.000	0.000	0.000	0.000	0.000	0.000
189	A	225	SER	0	0.038	0.017	110.351	0.001	0.001	0.000	0.000	0.000	0.000
190	A	226	VAL	0	-0.032	-0.017	110.443	0.000	0.000	0.000	0.000	0.000	0.000
191	A	227	LYS	1	0.819	0.898	111.672	0.021	0.021	0.000	0.000	0.000	0.000
192	A	228	SER	0	0.014	0.000	113.600	0.000	0.000	0.000	0.000	0.000	0.000
193	A	229	TYR	0	0.044	0.011	115.278	0.000	0.000	0.000	0.000	0.000	0.000
194	A	230	LEU	0	-0.032	-0.014	114.836	0.000	0.000	0.000	0.000	0.000	0.000
195	A	231	GLU	-1	-0.834	-0.892	116.045	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	232	ALA	0	-0.031	0.003	118.974	0.000	0.000	0.000	0.000	0.000	0.000
197	A	233	LEU	0	-0.030	-0.011	121.479	0.000	0.000	0.000	0.000	0.000	0.000
198	A	234	ASP	-1	-0.928	-0.965	121.293	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	235	ASP	-1	-0.976	-0.979	123.289	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	236	GLY	0	-0.023	-0.024	125.885	0.000	0.000	0.000	0.000	0.000	0.000
201	A	237	ALA	0	-0.051	-0.029	125.062	0.000	0.000	0.000	0.000	0.000	0.000
202	A	238	LEU	0	-0.072	-0.026	126.483	0.000	0.000	0.000	0.000	0.000	0.000
203	A	239	THR	0	0.046	0.015	128.969	0.000	0.000	0.000	0.000	0.000	0.000
204	A	240	GLU	-1	-0.862	-0.926	128.790	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	241	SER	0	-0.069	-0.041	129.293	0.000	0.000	0.000	0.000	0.000	0.000
206	A	242	VAL	0	0.036	0.021	124.572	0.000	0.000	0.000	0.000	0.000	0.000
207	A	243	ALA	0	0.090	0.066	124.453	0.000	0.000	0.000	0.000	0.000	0.000
208	A	244	PRO	0	-0.028	-0.016	123.251	0.000	0.000	0.000	0.000	0.000	0.000
209	A	245	SER	0	-0.116	-0.068	121.906	0.000	0.000	0.000	0.000	0.000	0.000
210	A	246	PHE	0	0.110	0.045	119.941	0.000	0.000	0.000	0.000	0.000	0.000
211	A	247	ILE	0	0.023	0.019	118.409	0.000	0.000	0.000	0.000	0.000	0.000
212	A	248	LYS	1	0.879	0.942	117.299	0.017	0.017	0.000	0.000	0.000	0.000
213	A	249	VAL	0	0.068	0.044	114.788	0.000	0.000	0.000	0.000	0.000	0.000
214	A	250	SER	0	0.010	-0.004	113.910	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	251	LEU	0	-0.020	-0.001	112.682	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	252	ASP	-1	-0.836	-0.902	110.960	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	253	GLU	-1	-0.699	-0.830	108.981	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	254	THR	0	-0.042	-0.049	108.146	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	255	ASN	0	-0.081	-0.058	106.894	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	256	ARG	1	0.763	0.884	105.181	0.021	0.021	0.000	0.000	0.000	0.000
221	A	257	MET	0	-0.030	0.002	103.610	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	258	MET	0	-0.029	-0.004	102.049	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	259	ARG	1	0.804	0.873	100.897	0.021	0.021	0.000	0.000	0.000	0.000
224	A	260	MET	0	0.031	0.024	99.448	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	261	ILE	0	-0.012	-0.011	97.167	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	262	THR	0	-0.018	-0.009	96.129	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	263	ASP	-1	-0.800	-0.880	94.995	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	264	LEU	0	0.001	0.008	93.813	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	265	LEU	0	-0.016	-0.004	91.666	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	266	SER	0	-0.121	-0.085	90.231	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	267	LEU	0	-0.012	-0.016	89.302	0.000	0.000	0.000	0.000	0.000	0.000
232	A	268	SER	0	0.026	-0.006	86.617	0.000	0.000	0.000	0.000	0.000	0.000
233	A	269	ARG	1	0.760	0.891	85.480	0.032	0.032	0.000	0.000	0.000	0.000
234	A	270	ILE	0	0.020	-0.011	80.994	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	271	ASP	-1	-0.772	-0.862	82.593	-0.031	-0.031	0.000	0.000	0.000	0.000
236	A	272	ASN	0	-0.021	0.001	82.250	0.000	0.000	0.000	0.000	0.000	0.000
237	A	273	GLN	0	-0.028	-0.003	84.641	0.000	0.000	0.000	0.000	0.000	0.000
238	A	274	THR	0	-0.014	0.009	87.417	0.000	0.000	0.000	0.000	0.000	0.000
239	A	275	SER	0	-0.010	0.007	89.995	0.001	0.001	0.000	0.000	0.000	0.000
240	A	276	HIS	1	0.821	0.878	93.748	0.027	0.027	0.000	0.000	0.000	0.000
241	A	277	LEU	0	-0.034	-0.004	96.533	0.000	0.000	0.000	0.000	0.000	0.000
242	A	278	ASP	-1	-0.900	-0.938	99.493	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	279	VAL	0	-0.043	-0.028	103.079	0.000	0.000	0.000	0.000	0.000	0.000
244	A	280	GLU	-1	-0.857	-0.904	105.919	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	281	LEU	0	-0.034	-0.004	109.750	0.000	0.000	0.000	0.000	0.000	0.000
246	A	282	THR	0	0.005	-0.006	111.672	0.000	0.000	0.000	0.000	0.000	0.000
247	A	283	ASN	0	-0.004	-0.019	114.316	0.000	0.000	0.000	0.000	0.000	0.000
248	A	284	PHE	0	0.077	0.017	109.199	0.000	0.000	0.000	0.000	0.000	0.000
249	A	285	THR	0	0.002	0.011	114.507	0.000	0.000	0.000	0.000	0.000	0.000
250	A	286	ALA	0	0.047	0.022	117.534	0.000	0.000	0.000	0.000	0.000	0.000
251	A	287	PHE	0	-0.027	-0.003	108.768	0.000	0.000	0.000	0.000	0.000	0.000
252	A	288	MET	0	0.042	0.020	110.915	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	289	ASN	0	-0.055	-0.040	114.733	0.000	0.000	0.000	0.000	0.000	0.000
254	A	290	TYR	0	-0.005	0.000	112.794	0.000	0.000	0.000	0.000	0.000	0.000
255	A	291	ILE	0	-0.019	-0.017	109.972	0.000	0.000	0.000	0.000	0.000	0.000
256	A	292	LEU	0	0.002	-0.015	113.382	0.000	0.000	0.000	0.000	0.000	0.000
257	A	293	ASP	-1	-0.875	-0.942	115.436	-0.016	-0.016	0.000	0.000	0.000	0.000
258	A	294	ARG	1	0.692	0.831	108.848	0.020	0.020	0.000	0.000	0.000	0.000
259	A	295	PHE	0	-0.040	-0.027	108.536	0.000	0.000	0.000	0.000	0.000	0.000
260	A	296	ASP	-1	-0.864	-0.930	114.556	-0.017	-0.017	0.000	0.000	0.000	0.000
261	A	297	GLN	0	-0.066	-0.033	117.538	0.000	0.000	0.000	0.000	0.000	0.000
262	A	298	ILE	0	-0.058	-0.026	111.382	0.000	0.000	0.000	0.000	0.000	0.000
263	A	299	GLN	0	-0.070	-0.060	115.567	0.000	0.000	0.000	0.000	0.000	0.000
264	A	300	SER	0	-0.074	-0.033	116.866	0.000	0.000	0.000	0.000	0.000	0.000
265	A	301	GLN	0	-0.031	-0.025	117.285	0.000	0.000	0.000	0.000	0.000	0.000
266	A	302	GLN	0	0.044	0.012	116.829	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	303	SER	0	-0.038	-0.007	113.856	0.000	0.000	0.000	0.000	0.000	0.000
268	A	304	THR	0	-0.045	-0.046	114.027	0.000	0.000	0.000	0.000	0.000	0.000
269	A	305	ASN	0	-0.004	0.024	114.145	0.000	0.000	0.000	0.000	0.000	0.000
270	A	306	LYS	1	0.890	0.910	116.823	0.018	0.018	0.000	0.000	0.000	0.000
271	A	307	VAL	0	-0.038	-0.002	119.802	0.000	0.000	0.000	0.000	0.000	0.000
272	A	308	TYR	0	-0.006	0.021	118.565	0.000	0.000	0.000	0.000	0.000	0.000
273	A	309	GLU	-1	-0.837	-0.916	113.056	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	310	ILE	0	-0.002	0.013	116.431	0.000	0.000	0.000	0.000	0.000	0.000
275	A	311	ILE	0	0.052	0.050	114.036	0.000	0.000	0.000	0.000	0.000	0.000
276	A	312	ARG	1	0.831	0.915	116.626	0.015	0.015	0.000	0.000	0.000	0.000
277	A	313	ASP	-1	-0.812	-0.909	117.270	-0.015	-0.015	0.000	0.000	0.000	0.000
278	A	314	TYR	0	-0.058	-0.032	117.321	0.000	0.000	0.000	0.000	0.000	0.000
279	A	315	PRO	0	0.007	0.027	117.096	0.000	0.000	0.000	0.000	0.000	0.000
280	A	316	ASP	-1	-0.834	-0.920	118.592	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	317	LYS	1	0.776	0.853	121.735	0.013	0.013	0.000	0.000	0.000	0.000
282	A	318	SER	0	-0.006	0.011	120.391	0.000	0.000	0.000	0.000	0.000	0.000
283	A	319	VAL	0	0.032	0.025	114.483	0.000	0.000	0.000	0.000	0.000	0.000
284	A	320	TRP	0	-0.015	-0.013	115.566	0.000	0.000	0.000	0.000	0.000	0.000
285	A	321	ILE	0	-0.020	-0.007	108.305	0.000	0.000	0.000	0.000	0.000	0.000
286	A	322	GLU	-1	-0.906	-0.955	107.911	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	323	ILE	0	-0.049	-0.036	106.146	0.000	0.000	0.000	0.000	0.000	0.000
288	A	324	ASP	-1	-0.738	-0.869	102.312	-0.022	-0.022	0.000	0.000	0.000	0.000
289	A	325	THR	0	0.005	-0.023	105.372	0.000	0.000	0.000	0.000	0.000	0.000
290	A	326	ASP	-1	-0.755	-0.834	104.103	-0.022	-0.022	0.000	0.000	0.000	0.000
291	A	327	LYS	1	0.817	0.881	98.058	0.024	0.024	0.000	0.000	0.000	0.000
292	A	328	MET	0	0.007	0.005	103.258	0.000	0.000	0.000	0.000	0.000	0.000
293	A	329	THR	0	0.014	-0.007	105.412	0.000	0.000	0.000	0.000	0.000	0.000
294	A	330	GLN	0	-0.060	-0.045	99.205	0.000	0.000	0.000	0.000	0.000	0.000
295	A	331	VAL	0	-0.046	-0.028	101.447	0.000	0.000	0.000	0.000	0.000	0.000
296	A	332	ILE	0	0.009	0.008	103.372	0.000	0.000	0.000	0.000	0.000	0.000
297	A	333	ASP	-1	-0.700	-0.834	105.195	-0.021	-0.021	0.000	0.000	0.000	0.000
298	A	334	ASN	0	-0.100	-0.072	100.270	0.000	0.000	0.000	0.000	0.000	0.000
299	A	335	ILE	0	-0.003	0.005	102.948	0.000	0.000	0.000	0.000	0.000	0.000
300	A	336	LEU	0	0.031	0.023	104.555	0.000	0.000	0.000	0.000	0.000	0.000
301	A	337	ASN	0	0.005	0.013	103.360	0.000	0.000	0.000	0.000	0.000	0.000
302	A	338	ASN	0	-0.039	-0.037	102.016	0.000	0.000	0.000	0.000	0.000	0.000
303	A	339	ALA	0	-0.002	0.015	104.135	0.000	0.000	0.000	0.000	0.000	0.000
304	A	340	ILE	0	0.003	-0.003	107.274	0.000	0.000	0.000	0.000	0.000	0.000
305	A	341	LYS	1	0.819	0.915	99.645	0.023	0.023	0.000	0.000	0.000	0.000
306	A	342	TYR	0	-0.037	-0.028	99.360	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	343	SER	0	0.049	0.046	106.261	0.001	0.001	0.000	0.000	0.000	0.000
308	A	344	PRO	0	-0.021	0.003	109.537	0.000	0.000	0.000	0.000	0.000	0.000
309	A	345	ASP	-1	-0.935	-0.976	111.769	-0.016	-0.016	0.000	0.000	0.000	0.000
310	A	346	GLY	0	0.041	0.016	115.456	0.000	0.000	0.000	0.000	0.000	0.000
311	A	347	GLY	0	0.014	-0.021	114.567	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	348	LYS	1	0.814	0.895	113.874	0.016	0.016	0.000	0.000	0.000	0.000
313	A	349	VAL	0	0.036	0.041	111.039	0.000	0.000	0.000	0.000	0.000	0.000
314	A	350	THR	0	-0.052	-0.039	112.771	0.000	0.000	0.000	0.000	0.000	0.000
315	A	351	ILE	0	0.013	0.006	112.155	0.000	0.000	0.000	0.000	0.000	0.000
316	A	352	THR	0	-0.030	0.006	112.905	0.000	0.000	0.000	0.000	0.000	0.000
317	A	353	MET	0	-0.036	-0.008	112.755	0.000	0.000	0.000	0.000	0.000	0.000
318	A	354	GLN	0	0.006	0.011	113.257	0.000	0.000	0.000	0.000	0.000	0.000
319	A	355	THR	0	0.014	-0.002	113.308	0.000	0.000	0.000	0.000	0.000	0.000
320	A	356	THR	0	-0.049	-0.023	111.450	0.000	0.000	0.000	0.000	0.000	0.000
321	A	357	ASP	-1	-0.863	-0.936	111.682	-0.011	-0.011	0.000	0.000	0.000	0.000
322	A	358	THR	0	-0.107	-0.058	106.852	0.000	0.000	0.000	0.000	0.000	0.000
323	A	359	GLN	0	0.032	0.040	108.344	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	360	LEU	0	0.005	0.028	109.554	0.000	0.000	0.000	0.000	0.000	0.000
325	A	361	ILE	0	0.003	0.005	108.375	0.000	0.000	0.000	0.000	0.000	0.000
326	A	362	LEU	0	0.005	-0.008	108.233	0.000	0.000	0.000	0.000	0.000	0.000
327	A	363	SER	0	0.009	-0.002	108.014	0.000	0.000	0.000	0.000	0.000	0.000
328	A	364	ILE	0	0.011	0.000	107.804	0.000	0.000	0.000	0.000	0.000	0.000
329	A	365	SER	0	0.042	0.021	108.074	0.000	0.000	0.000	0.000	0.000	0.000
330	A	366	ASP	-1	-0.825	-0.903	106.906	-0.018	-0.018	0.000	0.000	0.000	0.000
331	A	367	GLN	0	-0.005	-0.025	109.814	0.001	0.001	0.000	0.000	0.000	0.000
332	A	368	GLY	0	0.031	0.018	107.504	0.000	0.000	0.000	0.000	0.000	0.000
333	A	369	LEU	0	-0.071	-0.040	102.637	0.000	0.000	0.000	0.000	0.000	0.000
334	A	370	GLY	0	0.025	0.017	100.964	0.000	0.000	0.000	0.000	0.000	0.000
335	A	371	ILE	0	-0.094	-0.014	98.019	0.000	0.000	0.000	0.000	0.000	0.000
336	A	372	PRO	0	0.044	0.005	94.183	0.000	0.000	0.000	0.000	0.000	0.000
337	A	373	LYS	1	0.792	0.861	93.942	0.016	0.016	0.000	0.000	0.000	0.000
338	A	374	LYS	1	0.858	0.930	88.430	0.024	0.024	0.000	0.000	0.000	0.000
339	A	375	ASP	-1	-0.815	-0.912	90.821	-0.025	-0.025	0.000	0.000	0.000	0.000
340	A	376	LEU	0	0.020	0.033	93.336	0.000	0.000	0.000	0.000	0.000	0.000
341	A	377	PRO	0	0.013	-0.002	90.698	0.000	0.000	0.000	0.000	0.000	0.000
342	A	378	LEU	0	0.022	0.008	87.624	0.000	0.000	0.000	0.000	0.000	0.000
343	A	379	ILE	0	-0.031	-0.021	90.931	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	380	PHE	0	0.008	0.007	93.117	0.000	0.000	0.000	0.000	0.000	0.000
345	A	381	ASP	-1	-0.857	-0.922	87.964	-0.025	-0.025	0.000	0.000	0.000	0.000
346	A	382	ARG	1	0.777	0.850	85.091	0.031	0.031	0.000	0.000	0.000	0.000
347	A	383	PHE	0	0.089	0.037	83.314	0.000	0.000	0.000	0.000	0.000	0.000
348	A	384	TYR	0	-0.005	0.002	87.597	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	385	ARG	1	0.770	0.848	90.031	0.027	0.027	0.000	0.000	0.000	0.000
350	A	386	VAL	0	-0.027	0.004	85.651	0.000	0.000	0.000	0.000	0.000	0.000
351	A	387	ASP	-1	-0.811	-0.876	83.613	-0.035	-0.035	0.000	0.000	0.000	0.000
352	A	388	LYS	1	0.824	0.900	85.802	0.027	0.027	0.000	0.000	0.000	0.000
353	A	389	ALA	0	0.054	0.023	87.957	0.000	0.000	0.000	0.000	0.000	0.000
354	A	390	ARG	1	0.903	0.960	89.153	0.030	0.030	0.000	0.000	0.000	0.000
355	A	398	GLY	0	0.071	0.058	95.044	0.000	0.000	0.000	0.000	0.000	0.000
356	A	399	LEU	0	-0.043	-0.031	96.837	0.000	0.000	0.000	0.000	0.000	0.000
357	A	400	GLY	0	0.060	0.004	96.145	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	401	LEU	0	0.012	0.033	96.443	0.000	0.000	0.000	0.000	0.000	0.000
359	A	402	ALA	0	0.025	0.023	92.500	0.000	0.000	0.000	0.000	0.000	0.000
360	A	403	ILE	0	-0.017	-0.013	94.032	0.000	0.000	0.000	0.000	0.000	0.000
361	A	404	ALA	0	0.014	0.021	95.781	0.000	0.000	0.000	0.000	0.000	0.000
362	A	405	LYS	1	0.894	0.941	90.792	0.024	0.024	0.000	0.000	0.000	0.000
363	A	406	GLU	-1	-0.864	-0.920	92.068	-0.023	-0.023	0.000	0.000	0.000	0.000
364	A	407	ILE	0	0.016	0.024	95.241	0.000	0.000	0.000	0.000	0.000	0.000
365	A	408	VAL	0	0.020	0.018	98.604	0.001	0.001	0.000	0.000	0.000	0.000
366	A	409	LYS	1	0.859	0.935	94.409	0.019	0.019	0.000	0.000	0.000	0.000
367	A	410	GLN	0	-0.044	-0.036	93.995	0.000	0.000	0.000	0.000	0.000	0.000
368	A	411	HIS	0	0.008	0.004	97.307	0.001	0.001	0.000	0.000	0.000	0.000
369	A	412	LYS	1	0.783	0.887	95.334	0.021	0.021	0.000	0.000	0.000	0.000
370	A	413	GLY	0	0.087	0.065	99.387	0.001	0.001	0.000	0.000	0.000	0.000
371	A	414	PHE	0	-0.083	-0.064	96.226	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	415	ILE	0	0.029	0.020	98.468	0.000	0.000	0.000	0.000	0.000	0.000
373	A	416	TRP	0	-0.026	0.002	98.682	0.000	0.000	0.000	0.000	0.000	0.000
374	A	417	ALA	0	0.038	0.016	99.883	0.000	0.000	0.000	0.000	0.000	0.000
375	A	418	ASN	0	-0.077	-0.038	100.525	0.001	0.001	0.000	0.000	0.000	0.000
376	A	419	SER	0	0.005	-0.018	101.783	0.000	0.000	0.000	0.000	0.000	0.000
377	A	420	GLU	-1	-0.769	-0.866	101.657	-0.016	-0.016	0.000	0.000	0.000	0.000
378	A	421	GLU	-1	-0.769	-0.900	101.555	-0.018	-0.018	0.000	0.000	0.000	0.000
379	A	422	GLY	0	-0.054	-0.023	104.870	0.000	0.000	0.000	0.000	0.000	0.000
380	A	423	GLU	-1	-0.998	-0.980	107.837	-0.014	-0.014	0.000	0.000	0.000	0.000
381	A	424	GLY	0	0.039	0.016	107.344	0.000	0.000	0.000	0.000	0.000	0.000
382	A	425	SER	0	-0.041	-0.016	104.041	0.000	0.000	0.000	0.000	0.000	0.000
383	A	426	THR	0	-0.019	-0.016	105.272	0.000	0.000	0.000	0.000	0.000	0.000
384	A	427	PHE	0	-0.002	-0.001	100.573	0.000	0.000	0.000	0.000	0.000	0.000
385	A	428	THR	0	0.003	-0.011	103.805	0.000	0.000	0.000	0.000	0.000	0.000
386	A	429	ILE	0	-0.002	-0.009	103.411	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	430	VAL	0	-0.021	-0.007	103.783	0.001	0.001	0.000	0.000	0.000	0.000
388	A	431	LEU	0	0.009	-0.005	103.853	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	432	PRO	0	0.009	-0.017	103.058	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:37:ASN)