FMO DATABASE

FMODB ID: N297Q

Calculation Name: 5E5B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E5B

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y5B9

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	431
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7833351.19864
FMO2-HF: Nuclear repulsion	7661673.770482
FMO2-HF: Total energy	-171677.428158
FMO2-MP2: Total energy	-172174.378488

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-0.629	0.572	-0.013	-0.49	-0.699	0.002

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.018

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	4	THR	0	0.013	0.003	3.813	-0.899	0.290	-0.012	-0.486	-0.692	0.002
4	A	5	LEU	0	-0.020	0.003	5.986	0.495	0.495	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.891	-0.951	8.553	-0.532	-0.532	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.917	0.950	8.090	1.106	1.106	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.850	-0.923	13.100	-0.336	-0.336	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.026	-0.018	15.630	0.054	0.054	0.000	0.000	0.000	0.000
9	A	10	TYR	0	0.059	0.025	14.451	0.054	0.054	0.000	0.000	0.000	0.000
10	A	11	TYR	0	-0.017	-0.026	15.032	0.021	0.021	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.861	0.911	18.650	0.281	0.281	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.793	0.888	18.224	0.213	0.213	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.032	0.022	19.557	0.023	0.023	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.997	1.009	21.555	0.146	0.146	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.816	0.908	24.231	0.119	0.119	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.000	0.006	23.510	0.009	0.009	0.000	0.000	0.000	0.000
17	A	18	TYR	0	0.024	-0.020	23.574	0.008	0.008	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.089	-0.031	27.380	0.009	0.009	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.029	-0.044	29.614	0.004	0.004	0.000	0.000	0.000	0.000
20	A	21	TRP	0	-0.061	-0.023	27.308	0.003	0.003	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.928	0.947	30.404	0.072	0.072	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.892	0.967	33.158	0.053	0.053	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.021	0.024	34.891	0.003	0.003	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.953	-0.986	36.557	-0.036	-0.036	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.882	-0.960	36.904	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.831	-0.931	34.944	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.056	-0.055	29.526	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.034	0.008	34.765	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.041	-0.038	37.913	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.028	0.005	31.407	0.002	0.002	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.716	-0.864	33.611	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.034	0.027	28.495	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.023	0.008	25.769	0.005	0.005	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.002	0.002	25.667	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.006	0.001	22.348	0.003	0.003	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.047	-0.027	22.252	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.005	0.021	19.226	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.024	-0.002	20.859	0.009	0.009	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.022	-0.007	20.372	0.019	0.019	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.803	-0.883	19.897	0.107	0.107	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.960	-0.988	20.629	0.185	0.185	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.939	-0.968	22.527	0.109	0.109	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.071	-0.014	18.521	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.013	0.021	22.007	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.103	-0.080	23.869	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.050	0.018	24.182	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.810	0.903	24.288	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.039	-0.051	23.034	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.015	0.004	19.583	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.011	0.012	19.511	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.026	0.007	20.695	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	53	GLN	0	0.002	-0.006	16.271	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.018	0.003	16.049	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	55	TRP	0	-0.023	-0.010	16.729	-0.041	-0.041	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.027	-0.007	16.868	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.010	-0.032	11.939	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.009	0.017	11.746	-0.084	-0.084	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.037	-0.028	8.831	0.099	0.099	0.000	0.000	0.000	0.000
59	A	60	GLH	0	-0.017	-0.043	13.178	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.097	-0.054	10.980	0.063	0.063	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.085	0.027	14.556	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.914	-0.959	16.221	0.204	0.204	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.113	-0.067	15.706	0.013	0.013	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.007	0.004	18.161	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	66	MET	0	-0.054	-0.027	17.785	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.038	0.023	20.711	0.003	0.003	0.000	0.000	0.000	0.000
67	A	68	PHE	0	-0.027	-0.021	20.182	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	69	CYS	0	0.033	0.015	24.528	0.008	0.008	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.798	-0.888	26.858	-0.048	-0.048	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.905	-0.953	27.658	-0.056	-0.056	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.942	0.954	23.699	0.030	0.030	0.000	0.000	0.000	0.000
72	A	73	ILE	0	0.013	0.017	19.242	0.006	0.006	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.023	0.000	19.887	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	75	PHE	0	0.019	0.009	14.728	0.004	0.004	0.000	0.000	0.000	0.000
75	A	76	MET	0	-0.013	0.012	17.116	0.002	0.002	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.059	0.026	13.766	0.009	0.009	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.026	0.004	12.686	0.036	0.036	0.000	0.000	0.000	0.000
78	A	79	LYS	1	1.083	1.017	12.184	-0.219	-0.219	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.981	0.993	8.140	-1.028	-1.028	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.882	0.956	7.845	-0.285	-0.285	0.000	0.000	0.000	0.000
81	A	82	VAL	0	0.029	0.018	9.628	-0.091	-0.091	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.871	-0.950	5.890	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.038	-0.014	5.264	-0.073	-0.073	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.066	0.021	6.390	-0.217	-0.217	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.884	0.950	8.443	-0.037	-0.037	0.000	0.000	0.000	0.000
86	A	87	GLN	0	-0.088	-0.039	4.625	-0.215	-0.203	-0.001	-0.004	-0.007	0.000
87	A	88	ILE	0	0.028	0.013	8.794	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.002	0.012	12.071	0.028	0.028	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.015	0.002	11.389	0.051	0.051	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.055	0.008	13.246	-0.062	-0.062	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.840	0.927	10.205	0.511	0.511	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.045	0.020	16.353	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.031	-0.008	16.004	0.033	0.033	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.859	-0.928	18.485	-0.167	-0.167	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.058	-0.037	18.974	0.043	0.043	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.035	-0.022	18.680	0.013	0.013	0.000	0.000	0.000	0.000
97	A	98	ASN	0	0.026	0.010	20.348	0.023	0.023	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.087	-0.029	23.724	0.012	0.012	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.025	-0.019	21.697	0.010	0.010	0.000	0.000	0.000	0.000
100	A	101	PRO	0	0.008	0.039	23.029	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.019	0.019	20.172	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.010	-0.006	15.264	0.012	0.012	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.045	-0.026	17.909	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.030	-0.015	12.183	0.009	0.009	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.011	-0.009	16.419	0.005	0.005	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.016	-0.015	14.770	0.019	0.019	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.889	0.960	16.727	-0.226	-0.226	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.926	-0.972	18.121	0.187	0.187	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.856	0.908	14.984	-0.332	-0.332	0.000	0.000	0.000	0.000
110	A	111	ASN	0	0.033	0.015	21.056	0.010	0.010	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.868	-0.922	23.875	0.090	0.090	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.003	0.011	25.248	0.003	0.003	0.000	0.000	0.000	0.000
113	A	114	ASN	0	0.027	0.004	22.409	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.923	0.957	25.246	-0.049	-0.049	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.053	0.034	26.147	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	117	SER	0	0.019	-0.010	21.787	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.007	-0.024	23.773	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.823	-0.918	26.601	0.029	0.029	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.923	0.971	23.064	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	121	MET	0	-0.056	-0.022	22.934	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	122	ILE	0	0.002	0.001	26.264	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.920	-0.958	29.909	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.007	-0.009	26.893	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.043	-0.035	28.110	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.863	0.935	30.472	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.923	-0.954	31.353	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.016	0.004	30.138	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.889	0.940	32.143	0.037	0.037	0.000	0.000	0.000	0.000
129	A	130	ASN	0	-0.053	-0.026	35.074	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.006	0.028	34.676	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.859	0.916	35.758	0.008	0.008	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.880	0.944	36.174	0.008	0.008	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.010	0.012	30.751	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.014	0.003	31.052	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.021	-0.022	29.223	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	PHE	0	0.052	0.018	24.711	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	138	SER	0	0.020	-0.008	29.897	0.007	0.007	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.879	0.931	31.324	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.760	-0.834	26.628	0.039	0.039	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.919	0.953	29.004	-0.042	-0.042	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.024	0.022	23.228	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.048	0.035	25.457	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.053	0.011	24.815	0.009	0.009	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.913	-0.963	25.398	0.136	0.136	0.000	0.000	0.000	0.000
145	A	146	PHE	0	-0.009	-0.007	20.491	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	147	MET	0	0.033	0.020	22.508	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.854	0.936	26.115	-0.081	-0.081	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.002	-0.008	26.950	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	150	TRP	0	0.021	0.008	25.642	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	151	ASN	0	0.019	0.000	27.771	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.843	-0.895	30.603	0.055	0.055	0.000	0.000	0.000	0.000
152	A	153	CYS	0	-0.136	-0.062	29.910	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.049	0.022	29.152	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	155	ASN	0	-0.014	-0.027	31.883	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.878	0.944	35.051	-0.043	-0.043	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.867	-0.943	33.599	0.016	0.016	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.056	-0.005	36.720	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.005	0.003	32.365	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.881	-0.935	36.684	0.006	0.006	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.899	0.945	32.373	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.016	0.008	34.682	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.847	-0.912	33.283	0.004	0.004	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.037	0.035	28.346	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.065	-0.065	30.499	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.005	0.004	31.306	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.016	0.015	31.688	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	168	VAL	0	0.004	0.007	26.355	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.014	0.005	28.451	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	170	TYR	0	-0.076	-0.069	29.968	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.046	0.009	26.644	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.001	0.008	24.298	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.015	0.007	26.470	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.051	-0.020	28.362	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.840	0.930	25.072	0.058	0.058	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.757	-0.859	20.867	-0.206	-0.206	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.815	-0.918	24.443	-0.129	-0.129	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.034	-0.019	20.521	0.004	0.004	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.797	-0.882	20.799	-0.112	-0.112	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.020	0.006	22.259	0.019	0.019	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.022	-0.009	22.166	0.028	0.028	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.034	0.002	18.019	0.011	0.011	0.000	0.000	0.000	0.000
182	A	183	MET	0	0.016	0.011	22.240	0.015	0.015	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.962	0.982	25.592	0.094	0.094	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.895	0.972	22.087	0.035	0.035	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.038	0.022	24.632	0.011	0.011	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.033	0.012	25.957	0.009	0.009	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.067	-0.030	27.238	0.005	0.005	0.000	0.000	0.000	0.000
188	A	189	ILE	0	0.030	0.018	23.568	0.003	0.003	0.000	0.000	0.000	0.000
189	A	190	THR	0	0.021	0.004	28.217	0.009	0.009	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.028	-0.022	30.870	0.002	0.002	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.949	-0.959	30.161	0.009	0.009	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.053	0.024	29.872	0.003	0.003	0.000	0.000	0.000	0.000
193	A	194	PHE	0	0.010	-0.009	32.738	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.065	-0.059	35.810	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.907	0.949	34.014	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	197	PHE	0	0.023	0.031	34.557	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	PHE	0	0.014	-0.003	36.532	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.914	0.954	38.293	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.886	-0.950	40.101	0.015	0.015	0.000	0.000	0.000	0.000
200	A	201	ARG	1	0.929	0.988	39.823	-0.037	-0.037	0.000	0.000	0.000	0.000
201	A	202	VAL	0	-0.040	-0.034	41.858	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	MET	0	-0.038	-0.023	43.913	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.897	-0.935	42.477	0.031	0.031	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.065	-0.035	43.428	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	VAL	0	-0.055	-0.028	47.483	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.922	-0.955	49.818	0.016	0.016	0.000	0.000	0.000	0.000
207	A	208	ALA	0	-0.080	-0.029	49.836	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.958	-0.978	51.800	0.023	0.023	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.897	-0.948	46.847	0.035	0.035	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.910	0.943	49.873	-0.027	-0.027	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.024	0.013	43.219	0.003	0.003	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.870	0.928	43.695	-0.042	-0.042	0.000	0.000	0.000	0.000
213	A	214	HIS	0	0.088	0.054	42.473	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	SER	0	0.010	-0.005	39.589	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.894	0.969	38.424	-0.057	-0.057	0.000	0.000	0.000	0.000
216	A	217	LEU	0	0.044	0.019	38.530	0.003	0.003	0.000	0.000	0.000	0.000
217	A	218	ALA	0	0.007	-0.009	36.063	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.868	-0.935	34.058	0.077	0.077	0.000	0.000	0.000	0.000
219	A	220	SER	0	-0.081	-0.043	33.642	0.004	0.004	0.000	0.000	0.000	0.000
220	A	221	VAL	0	-0.017	-0.008	32.734	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.906	-0.983	30.037	0.075	0.075	0.000	0.000	0.000	0.000
222	A	223	LYS	1	0.989	0.995	29.095	-0.079	-0.079	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.036	0.032	29.712	0.004	0.004	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.056	-0.040	25.355	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.933	-0.958	25.126	0.129	0.129	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.945	-0.968	25.735	0.075	0.075	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.842	0.892	20.033	-0.081	-0.081	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.880	0.949	25.700	-0.058	-0.058	0.000	0.000	0.000	0.000
229	A	230	TYR	0	0.028	0.014	28.583	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	231	LEU	0	0.005	0.018	22.932	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.007	0.009	24.355	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.018	-0.009	22.425	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	234	ALA	0	-0.026	-0.010	19.755	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.842	-0.882	14.914	0.243	0.243	0.000	0.000	0.000	0.000
235	A	236	PRO	0	0.084	0.044	18.186	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	237	SER	0	-0.007	0.002	15.877	0.002	0.002	0.000	0.000	0.000	0.000
237	A	238	THR	0	-0.124	-0.101	15.522	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	239	VAL	0	-0.039	-0.027	18.070	-0.036	-0.036	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.832	-0.897	21.041	0.158	0.158	0.000	0.000	0.000	0.000
240	A	241	MET	0	-0.017	0.012	23.794	-0.021	-0.021	0.000	0.000	0.000	0.000
241	A	242	CYS	0	-0.108	-0.045	26.633	0.002	0.002	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.017	-0.027	28.056	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	PRO	0	0.050	0.028	30.773	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	245	PRO	0	0.026	0.024	32.091	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	246	ILE	0	-0.061	-0.014	34.977	0.001	0.001	0.000	0.000	0.000	0.000
246	A	247	ILE	0	-0.018	-0.011	38.429	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	248	GLN	0	-0.002	0.002	41.482	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	SER	0	0.011	-0.024	44.931	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.061	0.035	48.458	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.008	-0.001	51.978	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	ASN	0	-0.074	-0.023	49.201	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	TYR	0	-0.043	-0.028	46.887	0.001	0.001	0.000	0.000	0.000	0.000
253	A	254	ASN	0	-0.022	-0.028	43.955	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.012	0.005	43.337	0.001	0.001	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.884	0.941	40.435	-0.022	-0.022	0.000	0.000	0.000	0.000
256	A	257	PHE	0	0.050	0.005	35.145	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	SER	0	0.002	0.011	35.480	0.001	0.001	0.000	0.000	0.000	0.000
258	A	259	VAL	0	-0.046	-0.003	37.104	0.002	0.002	0.000	0.000	0.000	0.000
259	A	260	VAL	0	0.066	0.032	35.812	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	SER	0	0.032	0.005	38.309	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.815	-0.880	40.385	0.035	0.035	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.961	0.953	41.720	-0.050	-0.050	0.000	0.000	0.000	0.000
263	A	264	ASN	0	-0.024	-0.001	45.028	0.001	0.001	0.000	0.000	0.000	0.000
264	A	265	HIS	0	-0.023	-0.024	46.645	0.001	0.001	0.000	0.000	0.000	0.000
265	A	266	MET	0	-0.005	0.011	45.595	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	267	HIS	0	0.028	0.009	48.051	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	PHE	0	-0.013	-0.001	49.404	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	269	GLY	0	0.056	0.022	51.185	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	270	ALA	0	-0.014	0.010	50.008	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	271	ILE	0	0.040	0.013	44.497	0.001	0.001	0.000	0.000	0.000	0.000
271	A	272	THR	0	-0.048	-0.017	43.632	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	273	CYS	0	0.000	0.002	39.838	0.003	0.003	0.000	0.000	0.000	0.000
273	A	274	ALA	0	-0.029	-0.007	37.213	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	275	MET	0	0.050	0.016	32.802	0.005	0.005	0.000	0.000	0.000	0.000
275	A	276	GLY	0	0.028	0.004	30.905	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	277	ILE	0	0.010	0.039	25.280	0.007	0.007	0.000	0.000	0.000	0.000
277	A	278	ARG	1	0.936	0.946	21.881	-0.059	-0.059	0.000	0.000	0.000	0.000
278	A	279	PHE	0	0.024	0.007	18.978	0.005	0.005	0.000	0.000	0.000	0.000
279	A	280	LYS	1	0.938	0.966	14.498	0.089	0.089	0.000	0.000	0.000	0.000
280	A	281	SER	0	0.030	0.012	17.216	-0.016	-0.016	0.000	0.000	0.000	0.000
281	A	282	TYR	0	-0.083	-0.082	18.887	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	283	CYS	0	-0.051	-0.005	22.697	0.011	0.011	0.000	0.000	0.000	0.000
283	A	284	SER	0	-0.028	-0.013	26.189	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	285	ASN	0	0.032	-0.014	29.205	0.012	0.012	0.000	0.000	0.000	0.000
285	A	286	LEU	0	-0.005	0.017	32.669	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	287	VAL	0	0.001	0.004	35.746	0.004	0.004	0.000	0.000	0.000	0.000
287	A	288	ARG	1	0.750	0.865	39.184	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	289	THR	0	0.051	0.007	41.933	0.003	0.003	0.000	0.000	0.000	0.000
289	A	290	LEU	0	-0.024	0.002	43.127	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	291	MET	0	-0.050	-0.029	46.783	0.001	0.001	0.000	0.000	0.000	0.000
291	A	292	VAL	0	0.070	0.040	50.576	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	293	ASP	-1	-0.863	-0.922	52.964	0.010	0.010	0.000	0.000	0.000	0.000
293	A	294	PRO	0	-0.067	-0.013	53.566	0.000	0.000	0.000	0.000	0.000	0.000
294	A	295	SER	0	0.096	0.038	56.081	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	296	GLN	0	0.032	0.002	58.229	0.000	0.000	0.000	0.000	0.000	0.000
296	A	297	GLU	-1	-0.777	-0.867	59.259	0.003	0.003	0.000	0.000	0.000	0.000
297	A	298	VAL	0	-0.015	0.000	54.164	0.000	0.000	0.000	0.000	0.000	0.000
298	A	299	GLN	0	-0.042	-0.036	54.551	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.947	-0.966	54.872	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	301	ASN	0	-0.003	-0.009	54.373	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	302	TYR	0	-0.031	-0.052	46.653	0.000	0.000	0.000	0.000	0.000	0.000
302	A	303	ASN	0	0.009	-0.024	50.639	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	304	PHE	0	0.007	0.015	52.014	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	305	LEU	0	0.002	0.004	46.849	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.065	-0.036	46.322	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	307	GLN	0	-0.048	-0.023	47.889	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.012	-0.005	48.996	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	309	GLN	0	-0.028	-0.014	41.088	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.904	-0.960	44.770	-0.024	-0.024	0.000	0.000	0.000	0.000
310	A	311	GLU	-1	-0.938	-0.974	46.267	-0.019	-0.019	0.000	0.000	0.000	0.000
311	A	312	LEU	0	-0.008	-0.010	42.130	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	313	LEU	0	-0.044	-0.033	40.123	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	314	LYS	1	0.948	0.977	43.007	0.018	0.018	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.893	-0.944	45.704	-0.024	-0.024	0.000	0.000	0.000	0.000
315	A	316	LEU	0	-0.111	-0.036	38.112	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	317	ARG	1	0.961	0.978	40.577	0.028	0.028	0.000	0.000	0.000	0.000
317	A	318	HIS	0	-0.021	-0.011	38.240	0.002	0.002	0.000	0.000	0.000	0.000
318	A	319	GLY	0	0.008	-0.005	39.786	0.001	0.001	0.000	0.000	0.000	0.000
319	A	320	VAL	0	-0.020	0.002	41.754	0.002	0.002	0.000	0.000	0.000	0.000
320	A	321	LYS	1	0.881	0.938	42.005	0.019	0.019	0.000	0.000	0.000	0.000
321	A	322	ILE	0	0.033	0.021	38.084	0.001	0.001	0.000	0.000	0.000	0.000
322	A	323	CYS	0	-0.061	-0.030	42.679	0.001	0.001	0.000	0.000	0.000	0.000
323	A	324	ASP	-1	-0.866	-0.936	46.024	-0.018	-0.018	0.000	0.000	0.000	0.000
324	A	325	VAL	0	0.006	0.016	43.042	0.001	0.001	0.000	0.000	0.000	0.000
325	A	326	TYR	0	-0.049	-0.026	45.678	0.002	0.002	0.000	0.000	0.000	0.000
326	A	327	ASN	0	-0.004	-0.025	47.144	0.003	0.003	0.000	0.000	0.000	0.000
327	A	328	ALA	0	0.078	0.069	49.242	0.001	0.001	0.000	0.000	0.000	0.000
328	A	329	VAL	0	0.027	0.007	46.855	0.001	0.001	0.000	0.000	0.000	0.000
329	A	330	MET	0	-0.026	-0.024	50.176	0.001	0.001	0.000	0.000	0.000	0.000
330	A	331	ASP	-1	-0.877	-0.936	52.443	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	332	VAL	0	-0.067	-0.024	52.981	0.001	0.001	0.000	0.000	0.000	0.000
332	A	333	VAL	0	-0.001	0.002	52.511	0.001	0.001	0.000	0.000	0.000	0.000
333	A	334	LYS	1	0.945	0.972	55.478	0.006	0.006	0.000	0.000	0.000	0.000
334	A	335	LYS	1	0.847	0.919	57.016	0.011	0.011	0.000	0.000	0.000	0.000
335	A	336	GLN	0	0.018	0.008	56.827	0.001	0.001	0.000	0.000	0.000	0.000
336	A	337	LYS	1	0.959	0.997	56.740	0.003	0.003	0.000	0.000	0.000	0.000
337	A	338	PRO	0	0.041	0.038	58.120	0.001	0.001	0.000	0.000	0.000	0.000
338	A	339	GLU	-1	-0.867	-0.947	59.517	0.000	0.000	0.000	0.000	0.000	0.000
339	A	340	LEU	0	-0.026	-0.024	54.748	0.001	0.001	0.000	0.000	0.000	0.000
340	A	341	LEU	0	-0.030	-0.008	54.703	0.000	0.000	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.057	-0.038	54.312	0.000	0.000	0.000	0.000	0.000	0.000
342	A	343	LYS	1	0.873	0.952	53.633	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	344	ILE	0	-0.005	0.028	48.854	0.001	0.001	0.000	0.000	0.000	0.000
344	A	345	THR	0	-0.007	-0.001	44.896	0.001	0.001	0.000	0.000	0.000	0.000
345	A	346	LYS	1	0.946	0.962	46.425	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	347	ASN	0	-0.064	-0.038	41.761	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	348	LEU	0	0.073	0.030	43.150	0.001	0.001	0.000	0.000	0.000	0.000
348	A	349	GLY	0	0.048	0.025	38.963	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	350	PHE	0	-0.092	-0.040	33.094	0.002	0.002	0.000	0.000	0.000	0.000
350	A	351	GLY	0	0.057	0.046	33.262	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	352	MET	0	-0.043	-0.002	28.976	0.009	0.009	0.000	0.000	0.000	0.000
352	A	353	GLY	0	0.014	-0.016	26.389	-0.010	-0.010	0.000	0.000	0.000	0.000
353	A	354	ILE	0	0.031	0.034	20.598	0.007	0.007	0.000	0.000	0.000	0.000
354	A	355	GLU	-1	-0.840	-0.911	23.513	0.024	0.024	0.000	0.000	0.000	0.000
355	A	356	PHE	0	0.044	0.009	26.362	-0.007	-0.007	0.000	0.000	0.000	0.000
356	A	357	ARG	1	0.904	0.951	28.931	-0.013	-0.013	0.000	0.000	0.000	0.000
357	A	358	GLU	-1	-0.821	-0.902	29.057	-0.010	-0.010	0.000	0.000	0.000	0.000
358	A	359	GLY	0	-0.041	-0.027	32.579	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	360	SER	0	0.009	0.002	34.453	0.001	0.001	0.000	0.000	0.000	0.000
360	A	361	LEU	0	0.002	0.010	32.532	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	362	VAL	0	-0.029	-0.022	36.435	0.000	0.000	0.000	0.000	0.000	0.000
362	A	363	ILE	0	0.012	0.016	38.902	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	364	ASN	0	0.017	-0.006	41.730	0.001	0.001	0.000	0.000	0.000	0.000
364	A	365	SER	0	0.063	0.018	44.833	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	366	LYS	1	0.956	0.977	44.820	0.001	0.001	0.000	0.000	0.000	0.000
366	A	367	ASN	0	-0.046	-0.015	38.957	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	368	GLN	0	0.087	0.027	42.813	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	369	TYR	0	0.018	0.022	36.560	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	370	LYS	1	0.962	0.981	39.439	0.034	0.034	0.000	0.000	0.000	0.000
370	A	371	LEU	0	0.026	0.048	37.444	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	372	LYS	1	0.944	0.964	33.684	0.055	0.055	0.000	0.000	0.000	0.000
372	A	373	LYS	1	0.974	0.997	32.490	0.078	0.078	0.000	0.000	0.000	0.000
373	A	374	GLY	0	0.001	0.002	30.820	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	375	MET	0	-0.063	-0.006	29.974	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	376	VAL	0	0.033	0.014	29.101	0.001	0.001	0.000	0.000	0.000	0.000
376	A	377	PHE	0	-0.004	-0.010	31.780	0.003	0.003	0.000	0.000	0.000	0.000
377	A	378	SER	0	-0.008	0.005	33.739	0.001	0.001	0.000	0.000	0.000	0.000
378	A	379	ILE	0	-0.021	-0.001	35.243	0.001	0.001	0.000	0.000	0.000	0.000
379	A	380	ASN	0	0.024	-0.008	37.084	0.001	0.001	0.000	0.000	0.000	0.000
380	A	381	LEU	0	0.020	0.016	40.878	0.000	0.000	0.000	0.000	0.000	0.000
381	A	382	GLY	0	0.036	0.008	44.645	0.001	0.001	0.000	0.000	0.000	0.000
382	A	383	PHE	0	-0.014	0.004	46.951	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	384	SER	0	0.015	-0.008	49.166	0.001	0.001	0.000	0.000	0.000	0.000
384	A	385	ASP	-1	-0.892	-0.948	51.096	0.011	0.011	0.000	0.000	0.000	0.000
385	A	386	LEU	0	-0.009	0.001	53.412	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	387	THR	0	0.016	-0.002	56.026	0.001	0.001	0.000	0.000	0.000	0.000
387	A	388	ASN	0	-0.006	-0.009	57.922	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	389	LYS	1	0.851	0.902	59.814	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	390	GLU	-1	-0.861	-0.942	62.320	0.007	0.007	0.000	0.000	0.000	0.000
390	A	391	GLY	0	0.006	0.022	61.218	0.001	0.001	0.000	0.000	0.000	0.000
391	A	392	LYS	1	0.842	0.910	61.979	-0.010	-0.010	0.000	0.000	0.000	0.000
392	A	393	LYS	1	0.852	0.897	58.621	-0.017	-0.017	0.000	0.000	0.000	0.000
393	A	394	PRO	0	0.020	-0.003	58.697	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	395	GLU	-1	-0.836	-0.910	54.786	0.018	0.018	0.000	0.000	0.000	0.000
395	A	396	GLU	-1	-0.810	-0.887	55.383	0.014	0.014	0.000	0.000	0.000	0.000
396	A	397	LYS	1	0.817	0.930	57.817	-0.011	-0.011	0.000	0.000	0.000	0.000
397	A	398	THR	0	0.026	0.014	53.876	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	399	TYR	0	0.041	0.014	52.639	0.001	0.001	0.000	0.000	0.000	0.000
399	A	400	ALA	0	-0.018	-0.008	48.795	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	401	LEU	0	-0.046	-0.013	48.385	0.000	0.000	0.000	0.000	0.000	0.000
401	A	402	PHE	0	0.004	-0.011	41.031	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	403	ILE	0	0.000	0.014	42.446	0.001	0.001	0.000	0.000	0.000	0.000
403	A	404	GLY	0	0.063	0.011	39.180	0.000	0.000	0.000	0.000	0.000	0.000
404	A	405	ASP	-1	-0.802	-0.859	36.826	-0.009	-0.009	0.000	0.000	0.000	0.000
405	A	406	THR	0	0.040	0.020	30.656	0.001	0.001	0.000	0.000	0.000	0.000
406	A	407	VAL	0	-0.012	-0.003	34.091	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	408	LEU	0	-0.003	-0.004	31.053	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	409	VAL	0	-0.008	0.001	34.060	0.002	0.002	0.000	0.000	0.000	0.000
409	A	410	ASP	-1	-0.785	-0.911	34.966	-0.064	-0.064	0.000	0.000	0.000	0.000
410	A	411	GLU	-1	-0.968	-1.017	35.796	-0.075	-0.075	0.000	0.000	0.000	0.000
411	A	412	ASP	-1	-0.953	-0.973	37.594	-0.044	-0.044	0.000	0.000	0.000	0.000
412	A	413	GLY	0	0.018	0.022	41.200	0.000	0.000	0.000	0.000	0.000	0.000
413	A	414	PRO	0	-0.026	-0.030	41.850	0.000	0.000	0.000	0.000	0.000	0.000
414	A	415	ALA	0	-0.007	0.017	38.118	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	416	THR	0	-0.005	0.006	35.421	0.004	0.004	0.000	0.000	0.000	0.000
416	A	417	VAL	0	-0.044	-0.025	36.048	0.000	0.000	0.000	0.000	0.000	0.000
417	A	418	LEU	0	-0.034	-0.031	29.950	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	419	THR	0	-0.035	-0.026	32.674	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	420	SER	0	-0.040	-0.026	33.970	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	421	VAL	0	0.042	0.030	36.348	0.002	0.002	0.000	0.000	0.000	0.000
421	A	422	LYS	1	0.895	0.947	38.827	0.010	0.010	0.000	0.000	0.000	0.000
422	A	423	LYS	1	0.986	0.999	41.328	0.013	0.013	0.000	0.000	0.000	0.000
423	A	424	LYS	1	1.000	1.028	44.723	0.011	0.011	0.000	0.000	0.000	0.000
424	A	425	VAL	0	0.114	0.064	48.229	0.001	0.001	0.000	0.000	0.000	0.000
425	A	426	LYS	1	0.968	0.984	49.419	0.006	0.006	0.000	0.000	0.000	0.000
426	A	427	ASN	0	-0.101	-0.065	44.970	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	428	VAL	0	0.041	0.006	44.441	0.001	0.001	0.000	0.000	0.000	0.000
428	A	429	GLY	0	0.000	0.021	46.980	0.002	0.002	0.000	0.000	0.000	0.000
429	A	430	ILE	0	0.000	-0.005	47.238	0.000	0.000	0.000	0.000	0.000	0.000
430	A	431	PHE	0	-0.043	-0.027	51.305	0.000	0.000	0.000	0.000	0.000	0.000
431	A	432	LEU	0	0.012	0.018	53.607	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:2:ALA)