FMO DATABASE

FMODB ID: R8768

Calculation Name: 1IO1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IO1

Chain ID: A

ChEMBL ID:

UniProt ID: P06179

Base Structure: X-ray

Registration Date: 2023-09-24

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	395
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4839637.301556
FMO2-HF: Nuclear repulsion	4696909.850206
FMO2-HF: Total energy	-142727.45135
FMO2-MP2: Total energy	-143150.615229

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:56:ASN)

Summations of interaction energy for fragment #1(A:56: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.
-25.324	-20.956	6.162	-4.281	-6.248	0.037

Interaction energy analysis for fragmet #1(A:56:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.015

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	58	LYS	1	0.975	0.969	2.089	-18.358	-14.801	6.116	-4.178	-5.495	0.035
4	A	59	GLY	0	0.026	0.033	3.634	-3.455	-2.933	0.047	-0.060	-0.509	0.002
5	A	60	LEU	0	0.065	0.030	5.067	-0.157	-0.022	-0.001	-0.012	-0.121	0.000
6	A	61	THR	0	-0.047	-0.025	6.476	0.130	0.130	0.000	0.000	0.000	0.000
7	A	62	GLN	0	0.008	0.003	7.436	0.151	0.151	0.000	0.000	0.000	0.000
8	A	63	ALA	0	0.031	0.036	9.003	-0.057	-0.057	0.000	0.000	0.000	0.000
9	A	64	SER	0	0.038	0.009	11.173	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	65	ARG	1	0.871	0.933	8.373	-1.339	-1.339	0.000	0.000	0.000	0.000
11	A	66	ASN	0	0.056	0.024	12.181	0.064	0.064	0.000	0.000	0.000	0.000
12	A	67	ALA	0	0.002	0.002	14.998	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	68	ASN	0	-0.056	-0.041	16.061	0.001	0.001	0.000	0.000	0.000	0.000
14	A	69	ASP	-1	-0.877	-0.922	17.092	0.129	0.129	0.000	0.000	0.000	0.000
15	A	70	GLY	0	-0.004	-0.001	19.238	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	71	ILE	0	-0.020	-0.013	20.781	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	72	SER	0	0.002	-0.005	21.587	0.007	0.007	0.000	0.000	0.000	0.000
18	A	73	ILE	0	-0.004	0.020	23.424	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	74	ALA	0	0.012	0.014	25.354	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	75	GLN	0	-0.038	-0.033	26.350	0.015	0.015	0.000	0.000	0.000	0.000
21	A	76	THR	0	-0.058	-0.034	27.108	0.007	0.007	0.000	0.000	0.000	0.000
22	A	77	THR	0	-0.027	-0.034	29.092	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	78	GLU	-1	-0.796	-0.877	31.237	0.000	0.000	0.000	0.000	0.000	0.000
24	A	79	GLY	0	-0.011	-0.003	32.527	0.002	0.002	0.000	0.000	0.000	0.000
25	A	80	ALA	0	-0.004	-0.008	34.010	0.000	0.000	0.000	0.000	0.000	0.000
26	A	81	LEU	0	0.034	0.010	34.662	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	82	ASN	0	-0.009	0.004	37.090	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	83	GLU	-1	-0.858	-0.927	38.621	0.025	0.025	0.000	0.000	0.000	0.000
29	A	84	ILE	0	0.003	0.005	38.779	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	85	ASN	0	0.033	0.013	41.369	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	86	ASN	0	-0.058	-0.034	42.341	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	87	ASN	0	-0.029	-0.028	43.837	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	88	LEU	0	0.041	0.018	44.456	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	89	GLN	0	-0.013	-0.002	46.463	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	90	ARG	1	0.816	0.908	49.273	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	91	VAL	0	0.024	0.000	50.209	0.000	0.000	0.000	0.000	0.000	0.000
37	A	92	ARG	1	0.848	0.911	51.623	0.011	0.011	0.000	0.000	0.000	0.000
38	A	93	GLU	-1	-0.893	-0.934	52.501	0.009	0.009	0.000	0.000	0.000	0.000
39	A	94	LEU	0	-0.009	-0.006	53.864	0.000	0.000	0.000	0.000	0.000	0.000
40	A	95	ALA	0	0.024	0.021	56.129	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	96	VAL	0	-0.043	-0.020	57.320	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	97	GLN	0	-0.028	-0.007	59.500	0.001	0.001	0.000	0.000	0.000	0.000
43	A	98	SER	0	-0.027	-0.028	60.702	0.000	0.000	0.000	0.000	0.000	0.000
44	A	99	ALA	0	-0.015	-0.003	62.412	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	100	ASN	0	0.035	0.050	64.176	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	101	SER	0	0.011	-0.025	66.728	0.000	0.000	0.000	0.000	0.000	0.000
47	A	102	THR	0	-0.088	-0.046	69.743	0.000	0.000	0.000	0.000	0.000	0.000
48	A	103	ASN	0	-0.101	-0.036	64.810	0.002	0.002	0.000	0.000	0.000	0.000
49	A	104	SER	0	-0.011	-0.032	68.824	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	105	GLN	0	0.053	-0.008	68.161	0.000	0.000	0.000	0.000	0.000	0.000
51	A	106	SER	0	0.008	0.004	66.912	0.000	0.000	0.000	0.000	0.000	0.000
52	A	107	ASP	-1	-0.848	-0.885	65.756	0.004	0.004	0.000	0.000	0.000	0.000
53	A	108	LEU	0	0.006	-0.007	63.639	0.000	0.000	0.000	0.000	0.000	0.000
54	A	109	ASP	-1	-0.786	-0.849	62.241	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	110	SER	0	-0.039	-0.012	61.217	0.000	0.000	0.000	0.000	0.000	0.000
56	A	111	ILE	0	0.013	-0.003	58.937	0.001	0.001	0.000	0.000	0.000	0.000
57	A	112	GLN	0	0.033	0.029	56.425	0.000	0.000	0.000	0.000	0.000	0.000
58	A	113	ALA	0	-0.008	0.012	56.680	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	114	GLU	-1	-0.778	-0.876	53.120	0.013	0.013	0.000	0.000	0.000	0.000
60	A	115	ILE	0	0.015	0.007	53.096	0.000	0.000	0.000	0.000	0.000	0.000
61	A	116	THR	0	-0.036	-0.043	52.034	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	117	GLN	0	-0.036	-0.011	51.071	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	118	ARG	1	0.804	0.896	47.934	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	119	LEU	0	0.031	0.010	47.225	0.000	0.000	0.000	0.000	0.000	0.000
65	A	120	ASN	0	0.020	0.013	46.698	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	121	GLU	-1	-0.799	-0.857	42.953	0.019	0.019	0.000	0.000	0.000	0.000
67	A	122	ILE	0	-0.017	-0.003	42.710	0.001	0.001	0.000	0.000	0.000	0.000
68	A	123	ASP	-1	-0.786	-0.884	41.683	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	124	ARG	1	0.752	0.847	39.021	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	125	VAL	0	-0.033	-0.016	37.574	0.000	0.000	0.000	0.000	0.000	0.000
71	A	126	SER	0	-0.015	0.012	37.096	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	127	GLY	0	0.012	0.006	36.669	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	128	GLN	0	-0.049	-0.039	35.920	0.003	0.003	0.000	0.000	0.000	0.000
74	A	129	THR	0	-0.036	-0.023	32.039	0.010	0.010	0.000	0.000	0.000	0.000
75	A	130	GLN	0	-0.032	-0.029	28.358	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	131	PHE	0	0.032	0.022	21.487	0.013	0.013	0.000	0.000	0.000	0.000
77	A	132	ASN	0	-0.010	0.000	20.514	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	133	GLY	0	0.012	0.003	24.599	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	134	VAL	0	-0.011	-0.011	24.730	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	135	LYS	1	0.895	0.955	27.736	0.032	0.032	0.000	0.000	0.000	0.000
81	A	136	VAL	0	-0.002	-0.025	28.379	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	137	LEU	0	0.049	0.040	30.942	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	138	ALA	0	0.038	0.028	34.169	0.000	0.000	0.000	0.000	0.000	0.000
84	A	139	GLN	0	-0.037	-0.028	31.429	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	140	ASP	-1	-0.798	-0.895	33.511	-0.100	-0.100	0.000	0.000	0.000	0.000
86	A	141	ASN	0	-0.085	-0.048	28.291	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	142	THR	0	0.006	0.001	26.593	0.011	0.011	0.000	0.000	0.000	0.000
88	A	143	LEU	0	-0.031	-0.019	23.766	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	144	THR	0	0.016	0.021	20.783	0.002	0.002	0.000	0.000	0.000	0.000
90	A	145	ILE	0	-0.043	-0.021	17.356	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	146	GLN	0	-0.044	-0.044	12.869	0.077	0.077	0.000	0.000	0.000	0.000
92	A	147	VAL	0	0.005	-0.010	14.395	0.063	0.063	0.000	0.000	0.000	0.000
93	A	148	GLY	0	0.016	0.016	13.141	0.045	0.045	0.000	0.000	0.000	0.000
94	A	149	ALA	0	-0.080	-0.038	8.743	-0.062	-0.062	0.000	0.000	0.000	0.000
95	A	150	ASN	0	-0.099	-0.070	10.223	-0.476	-0.476	0.000	0.000	0.000	0.000
96	A	151	ASP	-1	-0.858	-0.924	12.768	-0.972	-0.972	0.000	0.000	0.000	0.000
97	A	152	GLY	0	-0.009	-0.002	15.654	0.034	0.034	0.000	0.000	0.000	0.000
98	A	153	GLU	-1	-0.856	-0.894	13.844	-1.099	-1.099	0.000	0.000	0.000	0.000
99	A	154	THR	0	-0.057	-0.045	16.471	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	155	ILE	0	-0.060	-0.018	19.052	0.020	0.020	0.000	0.000	0.000	0.000
101	A	156	ASP	-1	-0.812	-0.922	21.703	-0.313	-0.313	0.000	0.000	0.000	0.000
102	A	157	ILE	0	-0.057	-0.030	23.245	0.022	0.022	0.000	0.000	0.000	0.000
103	A	158	ASP	-1	-0.869	-0.907	26.573	-0.173	-0.173	0.000	0.000	0.000	0.000
104	A	159	LEU	0	-0.065	-0.023	27.516	0.017	0.017	0.000	0.000	0.000	0.000
105	A	160	LYS	1	0.924	0.950	31.360	0.108	0.108	0.000	0.000	0.000	0.000
106	A	161	GLN	0	-0.032	-0.007	35.087	0.009	0.009	0.000	0.000	0.000	0.000
107	A	162	ILE	0	-0.032	0.003	37.434	0.000	0.000	0.000	0.000	0.000	0.000
108	A	163	ASN	0	0.025	0.015	39.531	0.006	0.006	0.000	0.000	0.000	0.000
109	A	164	SER	0	0.037	-0.016	42.505	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	165	GLN	0	-0.001	0.007	44.668	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	166	THR	0	-0.014	-0.014	41.099	0.001	0.001	0.000	0.000	0.000	0.000
112	A	167	LEU	0	-0.048	-0.022	42.480	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	168	GLY	0	-0.021	0.001	45.627	0.002	0.002	0.000	0.000	0.000	0.000
114	A	169	LEU	0	-0.088	-0.070	48.324	0.003	0.003	0.000	0.000	0.000	0.000
115	A	170	ASP	-1	-0.840	-0.926	49.037	-0.032	-0.032	0.000	0.000	0.000	0.000
116	A	171	THR	0	-0.042	-0.016	50.741	0.001	0.001	0.000	0.000	0.000	0.000
117	A	172	LEU	0	-0.059	-0.012	52.891	0.001	0.001	0.000	0.000	0.000	0.000
118	A	173	ASN	0	-0.043	-0.049	55.144	0.003	0.003	0.000	0.000	0.000	0.000
119	A	174	VAL	0	0.036	0.006	58.522	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	175	GLN	0	-0.012	0.001	61.117	0.000	0.000	0.000	0.000	0.000	0.000
121	A	176	GLN	0	0.028	0.016	63.666	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	177	LYS	1	0.825	0.906	65.717	0.017	0.017	0.000	0.000	0.000	0.000
123	A	178	TYR	0	-0.030	-0.014	67.705	0.001	0.001	0.000	0.000	0.000	0.000
124	A	179	LYS	1	0.933	0.963	71.817	0.007	0.007	0.000	0.000	0.000	0.000
125	A	180	VAL	0	0.017	0.002	71.759	0.001	0.001	0.000	0.000	0.000	0.000
126	A	181	SER	0	-0.054	-0.024	74.861	0.000	0.000	0.000	0.000	0.000	0.000
127	A	182	ASP	-1	-0.775	-0.863	76.966	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	183	THR	0	-0.008	0.001	79.112	0.000	0.000	0.000	0.000	0.000	0.000
129	A	184	ALA	0	0.037	0.015	80.946	0.000	0.000	0.000	0.000	0.000	0.000
130	A	185	ALA	0	0.008	0.005	79.729	0.001	0.001	0.000	0.000	0.000	0.000
131	A	186	THR	0	-0.045	-0.031	81.455	0.000	0.000	0.000	0.000	0.000	0.000
132	A	187	VAL	0	0.042	0.041	79.654	0.001	0.001	0.000	0.000	0.000	0.000
133	A	188	THR	0	-0.026	-0.023	82.081	0.000	0.000	0.000	0.000	0.000	0.000
134	A	189	GLY	0	0.077	0.046	82.335	0.000	0.000	0.000	0.000	0.000	0.000
135	A	190	TYR	0	-0.046	-0.032	82.938	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	191	ALA	0	0.056	0.040	78.044	0.001	0.001	0.000	0.000	0.000	0.000
137	A	192	ASP	-1	-0.923	-0.955	78.449	0.000	0.000	0.000	0.000	0.000	0.000
138	A	193	THR	0	0.004	0.001	77.886	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	194	THR	0	-0.005	-0.002	75.159	0.000	0.000	0.000	0.000	0.000	0.000
140	A	195	ILE	0	-0.035	-0.007	77.666	0.000	0.000	0.000	0.000	0.000	0.000
141	A	196	ALA	0	0.024	0.020	81.210	0.001	0.001	0.000	0.000	0.000	0.000
142	A	197	LEU	0	-0.035	-0.022	82.873	0.000	0.000	0.000	0.000	0.000	0.000
143	A	198	ASP	-1	-0.809	-0.879	86.614	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	199	ASN	0	-0.008	-0.039	88.399	0.000	0.000	0.000	0.000	0.000	0.000
145	A	200	SER	0	-0.087	-0.046	90.616	0.000	0.000	0.000	0.000	0.000	0.000
146	A	201	THR	0	0.011	-0.002	92.054	0.000	0.000	0.000	0.000	0.000	0.000
147	A	202	PHE	0	0.001	0.015	94.700	0.000	0.000	0.000	0.000	0.000	0.000
148	A	203	LYS	1	0.902	0.938	96.903	0.001	0.001	0.000	0.000	0.000	0.000
149	A	204	ALA	0	-0.031	-0.016	98.933	0.000	0.000	0.000	0.000	0.000	0.000
150	A	205	SER	0	-0.043	-0.025	99.006	0.000	0.000	0.000	0.000	0.000	0.000
151	A	206	ALA	0	0.044	0.014	100.988	0.000	0.000	0.000	0.000	0.000	0.000
152	A	207	THR	0	0.027	0.009	103.150	0.000	0.000	0.000	0.000	0.000	0.000
153	A	208	GLY	0	-0.033	-0.013	105.764	0.000	0.000	0.000	0.000	0.000	0.000
154	A	209	LEU	0	-0.030	0.003	104.334	0.000	0.000	0.000	0.000	0.000	0.000
155	A	210	GLY	0	-0.037	-0.012	108.056	0.000	0.000	0.000	0.000	0.000	0.000
156	A	211	GLY	0	-0.001	0.004	108.105	0.000	0.000	0.000	0.000	0.000	0.000
157	A	212	THR	0	-0.076	-0.065	106.584	0.000	0.000	0.000	0.000	0.000	0.000
158	A	213	ASP	-1	-0.785	-0.895	101.339	0.000	0.000	0.000	0.000	0.000	0.000
159	A	214	GLN	0	-0.038	0.010	102.118	0.000	0.000	0.000	0.000	0.000	0.000
160	A	215	LYS	1	0.825	0.891	97.655	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	216	ILE	0	0.047	0.020	94.139	0.000	0.000	0.000	0.000	0.000	0.000
162	A	217	ASP	-1	-0.877	-0.898	95.330	0.003	0.003	0.000	0.000	0.000	0.000
163	A	218	GLY	0	-0.031	-0.019	91.951	0.000	0.000	0.000	0.000	0.000	0.000
164	A	219	ASP	-1	-0.787	-0.867	87.032	0.003	0.003	0.000	0.000	0.000	0.000
165	A	220	LEU	0	0.000	-0.002	89.973	0.000	0.000	0.000	0.000	0.000	0.000
166	A	221	LYS	1	0.820	0.905	90.021	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	222	PHE	0	-0.019	-0.024	87.090	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	223	ASP	-1	-0.693	-0.815	90.582	0.002	0.002	0.000	0.000	0.000	0.000
169	A	224	ASP	-1	-0.912	-0.941	87.547	0.002	0.002	0.000	0.000	0.000	0.000
170	A	225	THR	0	-0.027	-0.004	89.477	0.000	0.000	0.000	0.000	0.000	0.000
171	A	226	THR	0	-0.123	-0.101	92.467	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	227	GLY	0	-0.020	0.001	90.371	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	228	LYS	1	0.747	0.863	91.337	0.001	0.001	0.000	0.000	0.000	0.000
174	A	229	TYR	0	0.064	0.025	87.344	0.000	0.000	0.000	0.000	0.000	0.000
175	A	230	TYR	0	0.012	-0.010	93.284	0.000	0.000	0.000	0.000	0.000	0.000
176	A	231	ALA	0	0.005	-0.002	94.610	0.000	0.000	0.000	0.000	0.000	0.000
177	A	232	LYS	1	0.908	0.957	96.614	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	233	VAL	0	-0.031	-0.012	98.170	0.000	0.000	0.000	0.000	0.000	0.000
179	A	234	THR	0	-0.005	-0.023	100.798	0.000	0.000	0.000	0.000	0.000	0.000
180	A	235	VAL	0	-0.021	-0.026	102.713	0.000	0.000	0.000	0.000	0.000	0.000
181	A	236	THR	0	0.013	0.013	104.481	0.000	0.000	0.000	0.000	0.000	0.000
182	A	237	GLY	0	0.017	0.020	106.614	0.000	0.000	0.000	0.000	0.000	0.000
183	A	238	GLY	0	0.001	0.003	109.281	0.000	0.000	0.000	0.000	0.000	0.000
184	A	239	THR	0	-0.019	-0.011	110.873	0.000	0.000	0.000	0.000	0.000	0.000
185	A	240	GLY	0	-0.004	-0.010	111.608	0.000	0.000	0.000	0.000	0.000	0.000
186	A	241	LYS	1	0.867	0.926	107.996	0.000	0.000	0.000	0.000	0.000	0.000
187	A	242	ASP	-1	-0.768	-0.854	105.234	0.002	0.002	0.000	0.000	0.000	0.000
188	A	243	GLY	0	-0.020	-0.020	103.844	0.000	0.000	0.000	0.000	0.000	0.000
189	A	244	TYR	0	-0.004	0.002	97.281	0.000	0.000	0.000	0.000	0.000	0.000
190	A	245	TYR	0	-0.013	-0.026	100.255	0.000	0.000	0.000	0.000	0.000	0.000
191	A	246	GLU	-1	-0.757	-0.849	97.619	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	247	VAL	0	-0.043	-0.032	93.980	0.000	0.000	0.000	0.000	0.000	0.000
193	A	248	SER	0	-0.012	-0.009	94.862	0.000	0.000	0.000	0.000	0.000	0.000
194	A	249	VAL	0	-0.002	-0.010	88.424	0.000	0.000	0.000	0.000	0.000	0.000
195	A	250	ASP	-1	-0.795	-0.882	88.059	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	251	LYS	1	0.861	0.920	86.280	0.004	0.004	0.000	0.000	0.000	0.000
197	A	252	THR	0	-0.027	0.009	83.785	0.000	0.000	0.000	0.000	0.000	0.000
198	A	253	ASN	0	-0.124	-0.123	83.406	0.000	0.000	0.000	0.000	0.000	0.000
199	A	254	GLY	0	0.036	0.024	85.202	0.000	0.000	0.000	0.000	0.000	0.000
200	A	255	GLU	-1	-0.871	-0.903	86.790	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	256	VAL	0	0.015	0.012	90.264	0.000	0.000	0.000	0.000	0.000	0.000
202	A	257	THR	0	-0.016	-0.011	92.900	0.000	0.000	0.000	0.000	0.000	0.000
203	A	258	LEU	0	-0.028	-0.011	96.540	0.000	0.000	0.000	0.000	0.000	0.000
204	A	259	ALA	0	0.009	0.012	98.228	0.000	0.000	0.000	0.000	0.000	0.000
205	A	260	GLY	0	-0.017	-0.018	100.086	0.000	0.000	0.000	0.000	0.000	0.000
206	A	261	GLY	0	-0.021	-0.003	103.141	0.000	0.000	0.000	0.000	0.000	0.000
207	A	262	ALA	0	0.002	0.015	104.456	0.000	0.000	0.000	0.000	0.000	0.000
208	A	263	THR	0	0.046	0.010	106.153	0.000	0.000	0.000	0.000	0.000	0.000
209	A	264	SER	0	-0.040	-0.030	108.278	0.000	0.000	0.000	0.000	0.000	0.000
210	A	265	PRO	0	-0.017	0.012	105.545	0.000	0.000	0.000	0.000	0.000	0.000
211	A	266	LEU	0	0.016	0.014	101.119	0.000	0.000	0.000	0.000	0.000	0.000
212	A	267	THR	0	-0.025	-0.018	105.464	0.000	0.000	0.000	0.000	0.000	0.000
213	A	268	GLY	0	-0.007	-0.005	106.169	0.000	0.000	0.000	0.000	0.000	0.000
214	A	269	GLY	0	-0.060	-0.024	103.542	0.000	0.000	0.000	0.000	0.000	0.000
215	A	270	LEU	0	-0.006	-0.004	95.600	0.000	0.000	0.000	0.000	0.000	0.000
216	A	271	PRO	0	0.012	0.014	97.405	0.000	0.000	0.000	0.000	0.000	0.000
217	A	272	ALA	0	-0.002	-0.023	97.361	0.000	0.000	0.000	0.000	0.000	0.000
218	A	273	THR	0	-0.039	-0.045	94.294	0.000	0.000	0.000	0.000	0.000	0.000
219	A	274	ALA	0	-0.049	-0.016	92.769	0.000	0.000	0.000	0.000	0.000	0.000
220	A	275	THR	0	-0.044	-0.049	89.598	0.000	0.000	0.000	0.000	0.000	0.000
221	A	276	GLU	-1	-0.873	-0.895	85.833	0.005	0.005	0.000	0.000	0.000	0.000
222	A	277	ASP	-1	-0.856	-0.908	87.214	0.004	0.004	0.000	0.000	0.000	0.000
223	A	278	VAL	0	-0.033	-0.016	85.043	0.000	0.000	0.000	0.000	0.000	0.000
224	A	279	LYS	1	0.846	0.887	82.703	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	280	ASN	0	0.004	-0.014	79.243	0.000	0.000	0.000	0.000	0.000	0.000
226	A	281	VAL	0	-0.002	0.008	83.302	0.000	0.000	0.000	0.000	0.000	0.000
227	A	282	GLN	0	-0.050	-0.018	82.715	0.000	0.000	0.000	0.000	0.000	0.000
228	A	283	VAL	0	-0.034	-0.030	79.893	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	284	ALA	0	0.052	0.027	82.313	0.001	0.001	0.000	0.000	0.000	0.000
230	A	285	ASN	0	0.015	-0.008	79.327	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	286	ALA	0	-0.036	-0.029	79.892	0.000	0.000	0.000	0.000	0.000	0.000
232	A	287	ASP	-1	-0.902	-0.942	81.576	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	288	LEU	0	-0.072	-0.038	76.916	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	289	THR	0	0.057	0.024	76.731	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	290	GLU	-1	-0.878	-0.941	71.341	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	291	ALA	0	-0.001	0.001	72.009	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	292	LYS	1	0.896	0.932	72.741	0.007	0.007	0.000	0.000	0.000	0.000
238	A	293	ALA	0	0.002	0.021	72.579	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	294	ALA	0	0.002	-0.003	68.514	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	295	LEU	0	0.004	-0.006	69.280	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	296	THR	0	-0.015	-0.005	71.506	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	297	ALA	0	-0.045	-0.024	67.807	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	298	ALA	0	-0.036	-0.008	66.786	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	299	GLY	0	-0.015	0.002	67.694	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	300	VAL	0	-0.060	-0.036	69.942	0.000	0.000	0.000	0.000	0.000	0.000
246	A	301	THR	0	-0.015	-0.013	72.287	0.000	0.000	0.000	0.000	0.000	0.000
247	A	302	GLY	0	-0.022	-0.004	75.891	0.000	0.000	0.000	0.000	0.000	0.000
248	A	303	THR	0	-0.003	-0.006	77.980	0.000	0.000	0.000	0.000	0.000	0.000
249	A	304	ALA	0	0.012	0.012	76.683	0.000	0.000	0.000	0.000	0.000	0.000
250	A	305	SER	0	-0.040	-0.021	78.041	0.001	0.001	0.000	0.000	0.000	0.000
251	A	306	VAL	0	0.043	0.031	76.702	0.000	0.000	0.000	0.000	0.000	0.000
252	A	307	VAL	0	-0.047	-0.019	76.588	0.000	0.000	0.000	0.000	0.000	0.000
253	A	308	LYS	1	0.853	0.927	76.784	0.002	0.002	0.000	0.000	0.000	0.000
254	A	309	MET	0	-0.022	-0.006	72.480	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	310	SER	0	0.005	0.004	75.520	0.001	0.001	0.000	0.000	0.000	0.000
256	A	311	TYR	0	0.023	0.008	70.676	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	312	THR	0	-0.042	-0.021	74.443	0.001	0.001	0.000	0.000	0.000	0.000
258	A	313	ASP	-1	-0.788	-0.887	72.719	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	314	ASN	0	-0.014	-0.029	71.363	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	315	ASN	0	-0.115	-0.054	74.069	0.000	0.000	0.000	0.000	0.000	0.000
261	A	316	GLY	0	-0.021	0.003	77.681	0.000	0.000	0.000	0.000	0.000	0.000
262	A	317	LYS	1	0.940	0.979	73.044	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	318	THR	0	0.013	-0.011	76.444	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	319	ILE	0	-0.063	-0.013	70.924	0.001	0.001	0.000	0.000	0.000	0.000
265	A	320	ASP	-1	-0.830	-0.907	75.481	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	321	GLY	0	-0.023	-0.024	72.051	0.000	0.000	0.000	0.000	0.000	0.000
267	A	322	GLY	0	0.007	0.004	71.464	0.001	0.001	0.000	0.000	0.000	0.000
268	A	323	LEU	0	0.005	0.002	72.439	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	324	ALA	0	-0.008	-0.007	72.045	0.000	0.000	0.000	0.000	0.000	0.000
270	A	325	VAL	0	0.010	0.008	72.715	0.000	0.000	0.000	0.000	0.000	0.000
271	A	326	LYS	1	0.851	0.917	73.577	0.009	0.009	0.000	0.000	0.000	0.000
272	A	327	VAL	0	0.015	-0.008	73.865	0.000	0.000	0.000	0.000	0.000	0.000
273	A	328	GLY	0	-0.014	0.008	74.998	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	329	ASP	-1	-0.927	-0.977	75.242	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	330	ASP	-1	-0.843	-0.892	70.449	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	331	TYR	0	-0.063	-0.080	71.168	0.001	0.001	0.000	0.000	0.000	0.000
277	A	332	TYR	0	-0.016	-0.017	67.613	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	333	SER	0	-0.002	-0.030	65.685	0.000	0.000	0.000	0.000	0.000	0.000
279	A	334	ALA	0	-0.025	-0.011	68.492	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	335	THR	0	-0.015	-0.010	67.987	0.001	0.001	0.000	0.000	0.000	0.000
281	A	336	GLN	0	-0.012	-0.002	70.690	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	337	ASN	0	-0.054	-0.029	70.428	0.002	0.002	0.000	0.000	0.000	0.000
283	A	338	LYS	1	0.900	0.922	72.044	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	339	ASP	-1	-0.768	-0.853	74.523	0.001	0.001	0.000	0.000	0.000	0.000
285	A	340	GLY	0	0.018	0.023	76.643	0.000	0.000	0.000	0.000	0.000	0.000
286	A	341	SER	0	-0.048	-0.032	74.751	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	342	ILE	0	-0.009	-0.028	73.556	0.001	0.001	0.000	0.000	0.000	0.000
288	A	343	SER	0	-0.003	0.013	69.091	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	344	ILE	0	-0.001	-0.007	67.214	0.001	0.001	0.000	0.000	0.000	0.000
290	A	345	ASN	0	-0.019	-0.008	64.324	0.001	0.001	0.000	0.000	0.000	0.000
291	A	346	THR	0	0.024	0.011	61.829	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	347	THR	0	0.021	-0.002	57.160	0.001	0.001	0.000	0.000	0.000	0.000
293	A	348	LYS	1	0.863	0.954	55.682	0.008	0.008	0.000	0.000	0.000	0.000
294	A	349	TYR	0	0.052	0.039	52.932	0.002	0.002	0.000	0.000	0.000	0.000
295	A	350	THR	0	-0.036	-0.029	48.243	0.000	0.000	0.000	0.000	0.000	0.000
296	A	351	ALA	0	-0.021	-0.037	48.933	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	352	ASP	-1	-0.850	-0.928	50.647	-0.034	-0.034	0.000	0.000	0.000	0.000
298	A	353	ASP	-1	-0.836	-0.904	50.450	-0.052	-0.052	0.000	0.000	0.000	0.000
299	A	354	GLY	0	-0.049	-0.022	49.761	0.000	0.000	0.000	0.000	0.000	0.000
300	A	355	THR	0	-0.103	-0.064	50.522	0.003	0.003	0.000	0.000	0.000	0.000
301	A	356	SER	0	0.024	0.031	52.477	0.000	0.000	0.000	0.000	0.000	0.000
302	A	357	LYS	1	0.845	0.917	54.280	0.034	0.034	0.000	0.000	0.000	0.000
303	A	358	THR	0	-0.039	-0.040	57.194	0.003	0.003	0.000	0.000	0.000	0.000
304	A	359	ALA	0	0.029	0.039	59.680	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	360	LEU	0	-0.012	-0.013	61.538	0.002	0.002	0.000	0.000	0.000	0.000
306	A	361	ASN	0	-0.014	-0.020	61.660	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	362	LYS	1	0.856	0.937	64.343	0.019	0.019	0.000	0.000	0.000	0.000
308	A	363	LEU	0	-0.036	-0.018	65.337	0.001	0.001	0.000	0.000	0.000	0.000
309	A	364	GLY	0	0.034	-0.001	65.614	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	365	GLY	0	0.043	0.031	62.570	0.001	0.001	0.000	0.000	0.000	0.000
311	A	366	ALA	0	-0.002	0.007	61.689	0.000	0.000	0.000	0.000	0.000	0.000
312	A	367	ASP	-1	-0.733	-0.847	63.688	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	368	GLY	0	-0.041	-0.015	66.278	0.001	0.001	0.000	0.000	0.000	0.000
314	A	369	LYS	1	0.761	0.853	65.994	0.004	0.004	0.000	0.000	0.000	0.000
315	A	370	THR	0	-0.024	-0.020	60.711	0.001	0.001	0.000	0.000	0.000	0.000
316	A	371	GLU	-1	-0.798	-0.854	61.951	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	372	VAL	0	-0.046	-0.019	60.678	0.000	0.000	0.000	0.000	0.000	0.000
318	A	373	VAL	0	-0.003	-0.012	58.050	0.001	0.001	0.000	0.000	0.000	0.000
319	A	374	SER	0	-0.066	-0.034	59.670	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	375	ILE	0	0.018	0.018	55.056	0.001	0.001	0.000	0.000	0.000	0.000
321	A	376	GLY	0	0.069	0.045	56.975	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	377	GLY	0	-0.048	-0.029	57.721	0.001	0.001	0.000	0.000	0.000	0.000
323	A	378	LYS	1	0.839	0.921	53.509	0.039	0.039	0.000	0.000	0.000	0.000
324	A	379	THR	0	0.033	0.006	58.394	0.002	0.002	0.000	0.000	0.000	0.000
325	A	380	TYR	0	0.033	0.032	52.956	0.000	0.000	0.000	0.000	0.000	0.000
326	A	381	ALA	0	0.025	0.006	56.073	0.001	0.001	0.000	0.000	0.000	0.000
327	A	382	ALA	0	0.029	-0.005	56.561	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	383	SER	0	-0.018	-0.024	55.295	0.000	0.000	0.000	0.000	0.000	0.000
329	A	384	LYS	1	0.893	0.947	49.866	0.013	0.013	0.000	0.000	0.000	0.000
330	A	385	ALA	0	0.031	0.014	51.759	0.000	0.000	0.000	0.000	0.000	0.000
331	A	386	GLU	-1	-0.960	-0.977	53.474	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	387	GLY	0	0.006	0.005	50.947	0.000	0.000	0.000	0.000	0.000	0.000
333	A	388	HIS	0	-0.055	-0.017	46.381	0.003	0.003	0.000	0.000	0.000	0.000
334	A	389	ASN	0	0.044	0.004	45.704	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	390	PHE	0	0.027	0.031	46.756	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	391	LYN	0	-0.014	0.003	44.671	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	392	ALA	0	-0.066	-0.054	41.993	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	393	GLN	0	-0.034	-0.020	41.874	0.001	0.001	0.000	0.000	0.000	0.000
339	A	394	PRO	0	-0.005	0.027	43.632	0.004	0.004	0.000	0.000	0.000	0.000
340	A	395	ASP	-1	-0.960	-0.992	44.472	-0.056	-0.056	0.000	0.000	0.000	0.000
341	A	396	LEU	0	0.022	0.026	47.169	0.002	0.002	0.000	0.000	0.000	0.000
342	A	397	ALA	0	0.009	0.013	49.771	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	398	GLU	-1	-0.842	-0.923	52.511	-0.032	-0.032	0.000	0.000	0.000	0.000
344	A	399	ALA	0	-0.016	-0.008	55.361	0.001	0.001	0.000	0.000	0.000	0.000
345	A	400	ALA	0	0.022	0.009	57.567	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	401	ALA	0	0.023	0.010	58.815	0.002	0.002	0.000	0.000	0.000	0.000
347	A	402	THR	0	-0.029	-0.030	61.752	0.001	0.001	0.000	0.000	0.000	0.000
348	A	403	THR	0	-0.003	0.002	61.497	0.000	0.000	0.000	0.000	0.000	0.000
349	A	404	THR	0	-0.003	-0.003	56.491	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	405	GLU	-1	-0.892	-0.929	59.846	-0.026	-0.026	0.000	0.000	0.000	0.000
351	A	406	ASN	0	-0.074	-0.048	58.488	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	407	PRO	0	0.072	0.029	56.400	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	408	LEU	0	0.025	0.005	54.836	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	409	GLN	0	0.021	0.013	53.932	0.000	0.000	0.000	0.000	0.000	0.000
355	A	410	LYS	1	0.929	0.953	52.291	0.029	0.029	0.000	0.000	0.000	0.000
356	A	411	ILE	0	0.031	0.023	50.189	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	412	ASP	-1	-0.800	-0.893	49.096	-0.019	-0.019	0.000	0.000	0.000	0.000
358	A	413	ALA	0	-0.036	-0.010	48.282	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	414	ALA	0	0.026	0.022	45.914	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	415	LEU	0	-0.017	-0.024	44.468	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	416	ALA	0	-0.012	0.003	43.964	0.000	0.000	0.000	0.000	0.000	0.000
362	A	417	GLN	0	-0.047	-0.021	41.927	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	418	VAL	0	0.003	-0.001	39.610	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	419	ASP	-1	-0.829	-0.925	38.865	-0.018	-0.018	0.000	0.000	0.000	0.000
365	A	420	THR	0	-0.045	-0.013	38.795	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	421	LEU	0	0.060	0.045	33.610	-0.005	-0.005	0.000	0.000	0.000	0.000
367	A	422	ARG	1	0.803	0.874	34.271	0.000	0.000	0.000	0.000	0.000	0.000
368	A	423	SER	0	-0.061	-0.033	34.073	0.004	0.004	0.000	0.000	0.000	0.000
369	A	424	ASP	-1	-0.924	-0.960	32.632	-0.096	-0.096	0.000	0.000	0.000	0.000
370	A	425	LEU	0	-0.048	-0.030	29.500	-0.010	-0.010	0.000	0.000	0.000	0.000
371	A	426	ALA	0	0.001	0.004	29.106	0.004	0.004	0.000	0.000	0.000	0.000
372	A	427	ALA	0	-0.023	-0.016	29.514	0.000	0.000	0.000	0.000	0.000	0.000
373	A	428	VAL	0	-0.025	-0.020	24.913	-0.014	-0.014	0.000	0.000	0.000	0.000
374	A	429	GLN	0	0.046	0.026	24.966	0.008	0.008	0.000	0.000	0.000	0.000
375	A	430	ASN	0	-0.010	-0.006	24.352	0.009	0.009	0.000	0.000	0.000	0.000
376	A	431	ARG	1	0.961	0.992	23.861	0.142	0.142	0.000	0.000	0.000	0.000
377	A	432	PHE	0	0.073	0.034	19.338	-0.027	-0.027	0.000	0.000	0.000	0.000
378	A	433	ASN	0	0.022	0.010	19.677	0.025	0.025	0.000	0.000	0.000	0.000
379	A	434	SER	0	-0.014	0.002	20.463	0.018	0.018	0.000	0.000	0.000	0.000
380	A	435	ALA	0	0.005	0.015	17.100	-0.027	-0.027	0.000	0.000	0.000	0.000
381	A	436	ILE	0	0.021	-0.001	15.691	-0.029	-0.029	0.000	0.000	0.000	0.000
382	A	437	THR	0	-0.032	-0.015	15.737	0.073	0.073	0.000	0.000	0.000	0.000
383	A	438	ASN	0	-0.042	-0.024	15.505	0.006	0.006	0.000	0.000	0.000	0.000
384	A	439	LEU	0	-0.025	0.007	11.108	-0.089	-0.089	0.000	0.000	0.000	0.000
385	A	440	GLY	0	0.017	0.004	11.286	0.058	0.058	0.000	0.000	0.000	0.000
386	A	441	ASN	0	-0.010	-0.015	12.640	0.141	0.141	0.000	0.000	0.000	0.000
387	A	442	THR	0	-0.042	-0.014	8.079	-0.060	-0.060	0.000	0.000	0.000	0.000
388	A	443	VAL	0	0.016	-0.009	7.282	-0.106	-0.106	0.000	0.000	0.000	0.000
389	A	444	ASN	0	0.013	0.016	8.441	0.390	0.390	0.000	0.000	0.000	0.000
390	A	445	ASN	0	-0.020	0.002	9.090	0.195	0.195	0.000	0.000	0.000	0.000
391	A	446	LEU	0	-0.049	-0.029	3.921	-0.241	-0.087	0.000	-0.031	-0.123	0.000
392	A	447	THR	0	-0.056	-0.041	6.774	0.588	0.588	0.000	0.000	0.000	0.000
393	A	448	SER	0	-0.045	0.000	8.486	0.153	0.153	0.000	0.000	0.000	0.000
394	A	449	ALA	0	0.070	0.028	8.744	-0.205	-0.205	0.000	0.000	0.000	0.000
395	A	450	ARG	1	0.875	0.950	7.088	-0.225	-0.225	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:56:ASN)