FMO DATABASE

FMODB ID: 1N24Z

Calculation Name: 1YIF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YIF

Chain ID: A

ChEMBL ID:

UniProt ID: P94489

Base Structure: X-ray

Registration Date: 2023-09-20

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	532
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11897626.222566
FMO2-HF: Nuclear repulsion	11684735.934188
FMO2-HF: Total energy	-212890.288379
FMO2-MP2: Total energy	-213520.311735

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:LYS)

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

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.
-281.944	-276.719	9.769	-6.378	-8.615	-0.038

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.934 / q_NPA : 0.968

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	-0.003	0.006	3.825	-0.860	0.907	-0.013	-0.848	-0.906	0.004
4	A	5	ASN	0	-0.066	-0.006	5.732	3.355	3.355	0.000	0.000	0.000	0.000
5	A	6	PRO	0	-0.066	-0.064	9.080	0.320	0.320	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.056	0.029	8.725	-0.323	-0.323	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.061	-0.013	11.208	0.425	0.425	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.937	0.963	10.977	21.545	21.545	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.010	0.012	16.424	0.510	0.510	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.012	0.005	19.878	-0.298	-0.298	0.000	0.000	0.000	0.000
11	A	12	ASN	0	-0.024	0.009	18.942	0.365	0.365	0.000	0.000	0.000	0.000
12	A	13	PRO	0	0.010	0.017	19.575	-0.689	-0.689	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.802	-0.900	21.817	-11.512	-11.512	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.004	0.025	17.288	0.151	0.151	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.028	0.032	19.556	0.134	0.134	0.000	0.000	0.000	0.000
16	A	17	ILE	0	0.007	-0.022	13.290	-0.076	-0.076	0.000	0.000	0.000	0.000
17	A	18	CYS	0	-0.066	-0.007	17.740	0.613	0.613	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.916	0.953	16.074	15.325	15.325	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.003	0.000	18.304	0.814	0.814	0.000	0.000	0.000	0.000
20	A	21	GLY	0	-0.006	0.003	19.916	-0.098	-0.098	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.937	-0.975	15.431	-18.009	-18.009	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.895	-0.922	15.143	-17.134	-17.134	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.015	-0.026	12.854	0.614	0.614	0.000	0.000	0.000	0.000
24	A	25	TYR	0	0.021	-0.011	15.299	-0.084	-0.084	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.002	0.010	13.578	-0.084	-0.084	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.026	-0.004	17.841	0.176	0.176	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.021	0.012	19.526	-0.176	-0.176	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.007	-0.030	22.375	0.325	0.325	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.020	0.002	25.346	-0.281	-0.281	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.012	-0.024	26.742	0.163	0.163	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.813	-0.926	31.145	-8.846	-8.846	0.000	0.000	0.000	0.000
32	A	33	TRP	0	0.000	0.000	29.619	0.259	0.259	0.000	0.000	0.000	0.000
33	A	34	PHE	0	-0.015	0.010	31.218	-0.128	-0.128	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.013	-0.006	29.349	0.009	0.009	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.015	-0.007	29.427	-0.265	-0.265	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.026	-0.035	25.108	-0.072	-0.072	0.000	0.000	0.000	0.000
37	A	38	GLN	0	0.016	0.040	21.995	0.372	0.372	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.002	-0.007	20.445	-0.290	-0.290	0.000	0.000	0.000	0.000
39	A	40	HIS	0	-0.009	-0.007	16.119	-0.400	-0.400	0.000	0.000	0.000	0.000
40	A	41	HIS	0	-0.007	-0.011	16.172	-0.070	-0.070	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.019	0.000	10.197	-1.080	-1.080	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.935	0.967	11.308	18.829	18.829	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.708	-0.871	6.324	-31.802	-31.802	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.026	-0.009	6.479	-2.808	-2.808	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.005	0.008	3.185	-1.327	-0.742	0.055	-0.174	-0.466	-0.001
46	A	47	ASN	0	-0.052	-0.028	6.022	2.820	2.820	0.000	0.000	0.000	0.000
47	A	48	TRP	0	-0.005	-0.010	9.193	2.324	2.324	0.000	0.000	0.000	0.000
48	A	49	HIS	1	0.826	0.903	12.517	17.133	17.133	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.024	0.022	16.193	0.042	0.042	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.044	-0.033	18.968	0.173	0.173	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.006	-0.006	21.618	0.509	0.509	0.000	0.000	0.000	0.000
52	A	53	HIS	0	0.040	0.010	24.217	-0.224	-0.224	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.015	-0.003	26.001	0.388	0.388	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.027	0.000	29.169	0.332	0.332	0.000	0.000	0.000	0.000
55	A	56	GLN	0	0.010	0.003	30.109	0.235	0.235	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.805	0.895	33.866	8.438	8.438	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.043	0.012	37.396	-0.066	-0.066	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.085	-0.049	39.908	0.038	0.038	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.017	-0.011	33.916	0.010	0.010	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.018	-0.015	33.007	-0.069	-0.069	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.885	-0.936	37.015	-7.124	-7.124	0.000	0.000	0.000	0.000
62	A	63	MET	0	-0.078	-0.020	33.471	0.047	0.047	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.982	0.995	39.102	6.740	6.740	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.011	0.001	42.055	0.120	0.120	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.074	-0.032	37.342	0.239	0.239	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.055	0.040	38.486	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.046	-0.011	35.673	-0.265	-0.265	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.001	0.021	32.149	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.027	0.036	33.445	-0.061	-0.061	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.022	-0.023	33.766	-0.216	-0.216	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.032	-0.015	28.956	0.025	0.025	0.000	0.000	0.000	0.000
72	A	73	TRP	0	-0.009	-0.008	29.683	-0.180	-0.180	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.041	0.015	26.003	-0.156	-0.156	0.000	0.000	0.000	0.000
74	A	75	PRO	0	-0.054	0.000	24.288	0.363	0.363	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.033	0.068	24.918	-0.250	-0.250	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.013	0.001	21.119	0.438	0.438	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.018	0.012	22.978	-0.272	-0.272	0.000	0.000	0.000	0.000
78	A	79	TYR	0	0.026	0.000	23.235	0.257	0.257	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.018	-0.011	25.066	0.008	0.008	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.854	-0.926	28.043	-9.290	-9.290	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.019	-0.001	28.699	0.235	0.235	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.936	0.984	28.607	9.034	9.034	0.000	0.000	0.000	0.000
83	A	84	PHE	0	0.012	0.001	21.978	-0.272	-0.272	0.000	0.000	0.000	0.000
84	A	85	TRP	0	-0.085	-0.060	27.037	0.646	0.646	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.017	0.008	26.102	-0.372	-0.372	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.000	-0.001	28.505	0.464	0.464	0.000	0.000	0.000	0.000
87	A	88	TYR	0	0.017	-0.006	29.108	-0.327	-0.327	0.000	0.000	0.000	0.000
88	A	89	THR	0	0.012	-0.015	31.245	0.206	0.206	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.826	-0.921	33.518	-8.073	-8.073	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.052	-0.034	34.522	0.280	0.280	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.857	0.931	37.202	7.504	7.504	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.012	0.005	40.282	0.092	0.092	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.003	-0.005	35.900	-0.105	-0.105	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.867	-0.940	38.006	-7.658	-7.658	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.024	-0.005	40.739	0.140	0.140	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.007	-0.005	41.990	-0.124	-0.124	0.000	0.000	0.000	0.000
97	A	98	TRP	0	0.013	0.008	42.919	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.955	0.995	35.950	8.039	8.039	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.918	-0.953	39.345	-6.990	-6.990	0.000	0.000	0.000	0.000
100	A	101	CYS	0	0.006	0.016	37.037	-0.165	-0.165	0.000	0.000	0.000	0.000
101	A	102	HIS	1	0.818	0.894	38.163	7.466	7.466	0.000	0.000	0.000	0.000
102	A	103	ASN	0	0.037	0.019	34.869	-0.321	-0.321	0.000	0.000	0.000	0.000
103	A	104	TYR	0	-0.024	-0.022	34.795	0.425	0.425	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.011	0.013	32.054	-0.279	-0.279	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.018	0.016	31.030	0.269	0.269	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.014	-0.021	30.984	-0.243	-0.243	0.000	0.000	0.000	0.000
107	A	108	CYS	0	0.033	0.030	29.233	0.281	0.281	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.903	-0.943	28.987	-9.511	-9.511	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.021	-0.015	26.579	-0.350	-0.350	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.025	-0.004	21.820	0.217	0.217	0.000	0.000	0.000	0.000
111	A	112	ASN	0	-0.037	-0.027	24.465	0.229	0.229	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.040	0.041	26.704	0.206	0.206	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.938	-0.970	30.172	-8.812	-8.812	0.000	0.000	0.000	0.000
114	A	115	TRP	0	-0.028	-0.017	26.219	0.181	0.181	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.036	0.017	32.871	0.197	0.197	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.814	-0.898	35.868	-7.771	-7.771	0.000	0.000	0.000	0.000
117	A	118	PRO	0	-0.020	0.001	36.804	-0.072	-0.072	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.011	0.010	37.110	0.251	0.251	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.912	0.935	38.089	6.714	6.714	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.026	0.034	34.696	0.092	0.092	0.000	0.000	0.000	0.000
121	A	122	ASN	0	0.011	0.004	37.515	0.125	0.125	0.000	0.000	0.000	0.000
122	A	123	SER	0	0.001	-0.021	39.353	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.020	0.004	39.700	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.075	0.043	36.932	0.081	0.081	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.017	0.013	31.400	0.113	0.113	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.751	-0.892	28.982	-10.108	-10.108	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.009	-0.013	30.216	-0.039	-0.039	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.014	-0.071	26.846	-0.385	-0.385	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.019	-0.018	28.684	0.370	0.370	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.001	0.004	27.229	-0.342	-0.342	0.000	0.000	0.000	0.000
131	A	132	HIS	0	0.015	-0.012	27.230	0.613	0.613	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.727	-0.847	28.660	-9.879	-9.879	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.032	-0.026	28.464	0.159	0.159	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.866	-0.935	30.956	-8.574	-8.574	0.000	0.000	0.000	0.000
135	A	136	GLY	0	-0.045	-0.018	33.417	0.274	0.274	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.822	0.931	34.842	7.884	7.884	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.858	0.932	31.673	9.064	9.064	0.000	0.000	0.000	0.000
138	A	139	TYR	0	0.002	-0.003	32.853	0.448	0.448	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.012	0.000	32.436	-0.261	-0.261	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.009	-0.006	29.283	0.242	0.242	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.028	0.005	32.269	-0.082	-0.082	0.000	0.000	0.000	0.000
142	A	143	MET	0	-0.018	0.039	32.444	0.227	0.227	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.034	-0.017	34.271	0.170	0.170	0.000	0.000	0.000	0.000
144	A	145	TRP	0	0.016	-0.024	35.933	-0.106	-0.106	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.815	-0.878	39.168	-6.589	-6.589	0.000	0.000	0.000	0.000
146	A	147	HIS	0	0.035	0.013	42.205	-0.114	-0.114	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.706	0.806	44.368	6.664	6.664	0.000	0.000	0.000	0.000
148	A	149	ILE	0	0.046	0.015	45.620	-0.082	-0.082	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.957	-0.960	46.443	-6.088	-6.088	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.866	0.918	43.844	6.416	6.416	0.000	0.000	0.000	0.000
151	A	152	HIS	0	0.027	0.020	38.660	-0.027	-0.027	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.057	0.031	38.030	0.010	0.010	0.000	0.000	0.000	0.000
153	A	154	PHE	0	-0.022	0.004	31.966	0.073	0.073	0.000	0.000	0.000	0.000
154	A	155	GLY	0	-0.014	-0.004	36.676	0.022	0.022	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.027	0.022	35.497	0.113	0.113	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.009	-0.002	30.909	-0.022	-0.022	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.039	-0.017	34.580	0.226	0.226	0.000	0.000	0.000	0.000
158	A	159	ILE	0	0.034	0.023	33.735	-0.202	-0.202	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.031	-0.044	36.348	0.251	0.251	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.878	-0.926	37.102	-7.826	-7.826	0.000	0.000	0.000	0.000
161	A	162	TYR	0	0.008	-0.010	35.721	0.248	0.248	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.052	-0.053	37.900	-0.127	-0.127	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.857	-0.957	36.574	-8.301	-8.301	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.899	0.950	38.408	7.519	7.519	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.923	-0.940	41.810	-6.724	-6.724	0.000	0.000	0.000	0.000
166	A	167	GLN	0	-0.023	0.009	39.811	0.150	0.150	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.968	0.985	41.079	6.688	6.688	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.009	0.019	37.548	-0.068	-0.068	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.021	-0.007	41.258	0.265	0.265	0.000	0.000	0.000	0.000
170	A	171	GLY	0	-0.003	0.000	42.746	-0.095	-0.095	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.873	0.914	44.310	6.496	6.496	0.000	0.000	0.000	0.000
172	A	173	PRO	0	0.010	0.026	40.907	-0.062	-0.062	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.928	0.961	39.635	7.776	7.776	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.050	0.020	37.786	-0.175	-0.175	0.000	0.000	0.000	0.000
175	A	176	ILE	0	-0.024	0.000	32.851	0.137	0.137	0.000	0.000	0.000	0.000
176	A	177	PHE	0	-0.004	-0.010	29.852	-0.075	-0.075	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.938	-0.981	34.842	-7.512	-7.512	0.000	0.000	0.000	0.000
178	A	179	GLY	0	-0.003	0.025	31.642	0.035	0.035	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.066	-0.059	29.684	0.168	0.168	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.976	-0.996	31.519	-8.927	-8.927	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.918	0.966	24.985	10.803	10.803	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.926	0.968	30.550	8.124	8.124	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.005	-0.007	30.719	-0.236	-0.236	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.025	-0.008	30.025	-0.137	-0.137	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.933	-0.983	27.858	-9.562	-9.562	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.015	-0.010	25.106	-0.207	-0.207	0.000	0.000	0.000	0.000
187	A	188	PRO	0	-0.040	0.003	25.999	-0.267	-0.267	0.000	0.000	0.000	0.000
188	A	189	HIS	0	-0.028	-0.024	22.769	-0.238	-0.238	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.006	0.003	25.764	-0.058	-0.058	0.000	0.000	0.000	0.000
190	A	191	TYR	0	0.033	0.012	21.267	-0.334	-0.334	0.000	0.000	0.000	0.000
191	A	192	HIS	0	-0.051	-0.012	25.057	0.132	0.132	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.035	-0.007	20.886	-0.259	-0.259	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.016	0.004	24.747	0.119	0.119	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.027	-0.016	26.717	0.410	0.410	0.000	0.000	0.000	0.000
195	A	196	TYR	0	-0.018	-0.010	27.423	0.470	0.470	0.000	0.000	0.000	0.000
196	A	197	TYR	0	-0.033	-0.029	27.913	-0.275	-0.275	0.000	0.000	0.000	0.000
197	A	198	TYR	0	-0.065	-0.072	24.275	0.127	0.127	0.000	0.000	0.000	0.000
198	A	199	LEU	0	0.009	0.002	25.850	-0.123	-0.123	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.050	-0.022	20.236	-0.107	-0.107	0.000	0.000	0.000	0.000
200	A	201	THR	0	0.015	0.004	24.643	0.415	0.415	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.011	0.001	24.321	-0.507	-0.507	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.746	-0.865	25.338	-9.333	-9.333	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.041	0.007	26.298	-0.343	-0.343	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.019	0.018	28.582	0.135	0.135	0.000	0.000	0.000	0.000
205	A	206	THR	0	0.028	0.011	24.669	-0.358	-0.358	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.953	0.982	25.120	9.002	9.002	0.000	0.000	0.000	0.000
207	A	208	TYR	0	0.044	-0.013	22.855	-0.525	-0.525	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.941	-0.970	24.637	-10.017	-10.017	0.000	0.000	0.000	0.000
209	A	210	HIS	0	-0.109	-0.017	22.000	0.223	0.223	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.012	-0.004	21.873	-0.330	-0.330	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.019	0.008	20.098	0.218	0.218	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.077	-0.032	22.037	-0.232	-0.232	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.017	0.012	21.686	-0.165	-0.165	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.025	0.019	24.922	0.197	0.197	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.886	0.956	26.874	10.330	10.330	0.000	0.000	0.000	0.000
216	A	217	SER	0	0.026	0.010	29.094	0.373	0.373	0.000	0.000	0.000	0.000
217	A	218	ALA	0	0.056	0.032	31.673	-0.204	-0.204	0.000	0.000	0.000	0.000
218	A	219	ASN	0	-0.084	-0.042	33.747	-0.101	-0.101	0.000	0.000	0.000	0.000
219	A	220	ILE	0	0.065	0.032	32.808	-0.116	-0.116	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.942	-0.983	34.575	-7.945	-7.945	0.000	0.000	0.000	0.000
221	A	222	GLY	0	-0.006	0.031	35.410	0.043	0.043	0.000	0.000	0.000	0.000
222	A	223	PRO	0	-0.032	-0.037	36.277	0.212	0.212	0.000	0.000	0.000	0.000
223	A	224	TYR	0	-0.009	-0.015	29.968	-0.170	-0.170	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.970	-0.964	30.953	-9.171	-9.171	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.013	-0.026	28.756	-0.315	-0.315	0.000	0.000	0.000	0.000
226	A	227	HIS	0	0.041	0.034	21.413	0.509	0.509	0.000	0.000	0.000	0.000
227	A	228	PRO	0	-0.015	-0.013	25.560	0.213	0.213	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.933	-0.978	22.965	-11.931	-11.931	0.000	0.000	0.000	0.000
229	A	230	ASN	0	0.011	0.023	23.196	-0.802	-0.802	0.000	0.000	0.000	0.000
230	A	231	PRO	0	-0.055	-0.045	22.609	0.294	0.294	0.000	0.000	0.000	0.000
231	A	232	ILE	0	0.024	0.009	18.851	-0.202	-0.202	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.027	-0.017	15.104	-0.816	-0.816	0.000	0.000	0.000	0.000
233	A	234	THR	0	-0.002	-0.022	18.482	0.885	0.885	0.000	0.000	0.000	0.000
234	A	235	SER	0	0.085	0.040	18.056	-0.497	-0.497	0.000	0.000	0.000	0.000
235	A	236	TRP	0	-0.024	0.017	20.024	0.171	0.171	0.000	0.000	0.000	0.000
236	A	237	HIS	0	-0.084	-0.057	20.453	0.782	0.782	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.865	-0.934	19.028	-13.377	-13.377	0.000	0.000	0.000	0.000
238	A	239	PRO	0	-0.043	-0.033	20.708	-0.472	-0.472	0.000	0.000	0.000	0.000
239	A	240	GLY	0	-0.006	0.006	20.474	0.031	0.031	0.000	0.000	0.000	0.000
240	A	241	ASN	0	-0.027	0.000	14.443	-0.846	-0.846	0.000	0.000	0.000	0.000
241	A	242	PRO	0	-0.022	-0.017	12.923	0.368	0.368	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.049	-0.005	11.156	0.128	0.128	0.000	0.000	0.000	0.000
243	A	244	GLN	0	0.033	0.013	15.509	0.959	0.959	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.882	0.926	18.860	11.065	11.065	0.000	0.000	0.000	0.000
245	A	246	CYS	0	-0.078	-0.022	16.189	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.086	0.045	18.677	0.295	0.295	0.000	0.000	0.000	0.000
247	A	248	HIS	0	0.028	-0.010	19.932	-0.464	-0.464	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.010	-0.007	17.798	-0.355	-0.355	0.000	0.000	0.000	0.000
249	A	250	SER	0	0.017	0.016	17.946	0.397	0.397	0.000	0.000	0.000	0.000
250	A	251	ILE	0	-0.036	-0.017	16.611	-0.935	-0.935	0.000	0.000	0.000	0.000
251	A	252	VAL	0	-0.016	-0.004	13.523	0.636	0.636	0.000	0.000	0.000	0.000
252	A	253	GLN	0	-0.034	-0.011	14.735	-0.254	-0.254	0.000	0.000	0.000	0.000
253	A	254	THR	0	0.008	-0.022	10.746	1.046	1.046	0.000	0.000	0.000	0.000
254	A	255	HIS	0	0.045	0.024	12.575	1.226	1.226	0.000	0.000	0.000	0.000
255	A	256	THR	0	-0.070	-0.044	10.269	1.166	1.166	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.927	-0.952	13.224	-17.065	-17.065	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.823	-0.881	8.642	-31.103	-31.103	0.000	0.000	0.000	0.000
258	A	259	TRP	0	0.034	0.008	12.579	0.802	0.802	0.000	0.000	0.000	0.000
259	A	260	TYR	0	-0.008	-0.025	5.950	-0.617	-0.617	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.014	-0.015	11.940	1.453	1.453	0.000	0.000	0.000	0.000
261	A	262	ALA	0	0.017	0.025	13.249	-0.916	-0.916	0.000	0.000	0.000	0.000
262	A	263	HIS	0	0.004	-0.014	13.605	0.104	0.104	0.000	0.000	0.000	0.000
263	A	264	LEU	0	0.030	0.030	15.823	-0.660	-0.660	0.000	0.000	0.000	0.000
264	A	265	THR	0	-0.055	-0.030	14.463	-0.332	-0.332	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.054	0.019	17.752	0.283	0.283	0.000	0.000	0.000	0.000
266	A	267	ARG	1	0.823	0.882	13.950	16.522	16.522	0.000	0.000	0.000	0.000
267	A	268	PRO	0	-0.007	-0.002	18.457	0.239	0.239	0.000	0.000	0.000	0.000
268	A	269	ILE	0	-0.060	-0.018	21.210	-0.276	-0.276	0.000	0.000	0.000	0.000
269	A	270	HIS	0	0.014	-0.029	21.930	0.266	0.266	0.000	0.000	0.000	0.000
270	A	271	PRO	0	-0.067	-0.044	26.319	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.806	-0.912	29.088	-8.626	-8.626	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.991	-0.976	30.384	-8.572	-8.572	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.862	-0.910	31.352	-8.351	-8.351	0.000	0.000	0.000	0.000
274	A	275	SER	0	-0.030	-0.024	30.621	-0.313	-0.313	0.000	0.000	0.000	0.000
275	A	276	ILE	0	0.061	0.016	24.405	0.101	0.101	0.000	0.000	0.000	0.000
276	A	277	PHE	0	-0.026	-0.025	26.874	-0.164	-0.164	0.000	0.000	0.000	0.000
277	A	278	GLN	0	-0.093	-0.032	29.311	0.119	0.119	0.000	0.000	0.000	0.000
278	A	279	GLN	0	0.008	0.003	30.591	-0.034	-0.034	0.000	0.000	0.000	0.000
279	A	280	ARG	1	0.810	0.892	22.848	11.014	11.014	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.029	0.018	24.973	-0.425	-0.425	0.000	0.000	0.000	0.000
281	A	282	TYR	0	-0.025	-0.013	25.771	0.156	0.156	0.000	0.000	0.000	0.000
282	A	283	CYS	0	-0.013	0.014	22.382	-0.480	-0.480	0.000	0.000	0.000	0.000
283	A	284	PRO	0	0.003	-0.006	23.314	0.100	0.100	0.000	0.000	0.000	0.000
284	A	285	LEU	0	-0.046	-0.018	18.685	0.129	0.129	0.000	0.000	0.000	0.000
285	A	286	GLY	0	0.027	0.028	21.689	-0.285	-0.285	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.820	0.913	20.872	10.997	10.997	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.736	-0.843	16.404	-15.800	-15.800	0.000	0.000	0.000	0.000
288	A	289	THR	0	0.041	0.014	14.245	0.317	0.317	0.000	0.000	0.000	0.000
289	A	290	ALA	0	-0.051	-0.027	11.402	-1.144	-1.144	0.000	0.000	0.000	0.000
290	A	291	ILE	0	0.001	-0.007	9.241	1.301	1.301	0.000	0.000	0.000	0.000
291	A	292	GLN	0	0.014	0.016	8.593	-3.029	-3.029	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.959	0.998	6.938	29.963	29.963	0.000	0.000	0.000	0.000
293	A	294	LEU	0	-0.030	-0.014	9.792	1.300	1.300	0.000	0.000	0.000	0.000
294	A	295	TYR	0	-0.049	-0.026	12.703	-0.586	-0.586	0.000	0.000	0.000	0.000
295	A	296	TRP	0	0.018	0.003	15.077	1.059	1.059	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.898	0.952	18.731	13.351	13.351	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.890	-0.943	21.700	-11.424	-11.424	0.000	0.000	0.000	0.000
298	A	299	GLU	-1	-0.933	-0.975	23.849	-10.397	-10.397	0.000	0.000	0.000	0.000
299	A	300	TRP	0	0.029	0.019	22.917	0.118	0.118	0.000	0.000	0.000	0.000
300	A	301	PRO	0	0.003	0.016	18.319	-0.444	-0.444	0.000	0.000	0.000	0.000
301	A	302	TYR	0	-0.011	-0.018	17.396	0.744	0.744	0.000	0.000	0.000	0.000
302	A	303	VAL	0	0.048	0.023	12.523	-0.924	-0.924	0.000	0.000	0.000	0.000
303	A	304	VAL	0	-0.033	-0.036	9.441	0.685	0.685	0.000	0.000	0.000	0.000
304	A	305	GLY	0	-0.006	-0.002	10.814	-0.827	-0.827	0.000	0.000	0.000	0.000
305	A	306	GLY	0	0.006	0.024	11.959	0.613	0.613	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.863	0.939	14.302	11.893	11.893	0.000	0.000	0.000	0.000
307	A	308	GLU	-1	-0.818	-0.887	15.603	-14.668	-14.668	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.020	0.023	12.474	0.153	0.153	0.000	0.000	0.000	0.000
309	A	310	SER	0	-0.001	-0.013	8.486	0.501	0.501	0.000	0.000	0.000	0.000
310	A	311	LEU	0	0.001	-0.020	8.199	-0.247	-0.247	0.000	0.000	0.000	0.000
311	A	312	GLU	-1	-0.874	-0.926	3.106	-44.636	-43.092	0.055	-0.913	-0.686	-0.008
312	A	313	VAL	0	-0.020	-0.009	3.499	2.633	3.056	0.004	-0.118	-0.309	0.000
313	A	314	ASP	-1	-0.902	-0.946	2.591	-56.945	-53.479	0.972	-2.245	-2.193	-0.026
314	A	315	ALA	0	0.017	-0.003	1.831	6.176	3.550	8.668	-2.420	-3.622	-0.007
315	A	316	PRO	0	-0.006	0.017	3.434	-1.446	-1.477	0.029	0.342	-0.339	0.000
316	A	317	SER	0	-0.061	-0.036	5.144	-3.578	-3.481	-0.001	-0.002	-0.094	0.000
317	A	318	ILE	0	-0.057	-0.036	6.422	4.074	4.074	0.000	0.000	0.000	0.000
318	A	319	PRO	0	-0.052	-0.025	6.662	-3.785	-3.785	0.000	0.000	0.000	0.000
319	A	320	GLU	-1	-0.921	-0.965	5.676	-35.504	-35.504	0.000	0.000	0.000	0.000
320	A	321	THR	0	-0.082	-0.041	7.301	3.600	3.600	0.000	0.000	0.000	0.000
321	A	322	ILE	0	-0.003	0.017	9.613	0.023	0.023	0.000	0.000	0.000	0.000
322	A	323	PHE	0	-0.040	-0.035	11.684	1.423	1.423	0.000	0.000	0.000	0.000
323	A	324	GLU	-1	-0.949	-0.959	15.170	-14.764	-14.764	0.000	0.000	0.000	0.000
324	A	325	ALA	0	-0.005	-0.016	18.181	-0.057	-0.057	0.000	0.000	0.000	0.000
325	A	326	THR	0	0.028	0.008	19.115	0.458	0.458	0.000	0.000	0.000	0.000
326	A	327	TYR	0	-0.060	-0.024	19.630	0.762	0.762	0.000	0.000	0.000	0.000
327	A	328	PRO	0	0.030	0.037	22.712	-0.522	-0.522	0.000	0.000	0.000	0.000
328	A	329	GLU	-1	-0.900	-0.963	24.000	-11.689	-11.689	0.000	0.000	0.000	0.000
329	A	330	VAL	0	0.004	-0.022	25.184	0.247	0.247	0.000	0.000	0.000	0.000
330	A	331	ASP	-1	-0.869	-0.938	28.963	-9.989	-9.989	0.000	0.000	0.000	0.000
331	A	332	GLU	-1	-0.885	-0.958	30.401	-8.606	-8.606	0.000	0.000	0.000	0.000
332	A	333	PHE	0	-0.055	-0.031	32.866	0.277	0.277	0.000	0.000	0.000	0.000
333	A	334	GLU	-1	-0.942	-0.974	34.083	-8.703	-8.703	0.000	0.000	0.000	0.000
334	A	335	ASP	-1	-0.932	-0.939	31.023	-9.611	-9.611	0.000	0.000	0.000	0.000
335	A	336	SER	0	-0.078	-0.054	34.519	0.043	0.043	0.000	0.000	0.000	0.000
336	A	337	THR	0	-0.035	-0.019	31.251	0.180	0.180	0.000	0.000	0.000	0.000
337	A	338	LEU	0	0.019	0.010	32.002	-0.133	-0.133	0.000	0.000	0.000	0.000
338	A	339	ASN	0	0.070	0.028	25.681	-0.456	-0.456	0.000	0.000	0.000	0.000
339	A	340	ILE	0	0.054	0.028	23.489	0.124	0.124	0.000	0.000	0.000	0.000
340	A	341	ASN	0	-0.081	-0.048	22.223	-0.412	-0.412	0.000	0.000	0.000	0.000
341	A	342	PHE	0	-0.084	-0.037	25.366	0.032	0.032	0.000	0.000	0.000	0.000
342	A	343	GLN	0	0.035	0.029	27.691	-0.238	-0.238	0.000	0.000	0.000	0.000
343	A	344	THR	0	-0.002	-0.010	30.802	0.080	0.080	0.000	0.000	0.000	0.000
344	A	345	LEU	0	0.005	0.003	33.714	-0.129	-0.129	0.000	0.000	0.000	0.000
345	A	346	ARG	1	0.810	0.926	35.329	8.229	8.229	0.000	0.000	0.000	0.000
346	A	347	ILE	0	-0.035	-0.027	37.004	0.066	0.066	0.000	0.000	0.000	0.000
347	A	348	PRO	0	0.009	0.008	36.513	-0.162	-0.162	0.000	0.000	0.000	0.000
348	A	349	PHE	0	0.055	0.027	36.111	0.196	0.196	0.000	0.000	0.000	0.000
349	A	350	THR	0	0.006	-0.001	37.931	0.053	0.053	0.000	0.000	0.000	0.000
350	A	351	ASN	0	0.021	-0.012	41.263	-0.124	-0.124	0.000	0.000	0.000	0.000
351	A	352	GLU	-1	-0.907	-0.938	43.970	-6.314	-6.314	0.000	0.000	0.000	0.000
352	A	353	LEU	0	-0.030	-0.023	39.797	0.090	0.090	0.000	0.000	0.000	0.000
353	A	354	GLY	0	0.040	0.007	41.179	0.008	0.008	0.000	0.000	0.000	0.000
354	A	355	SER	0	-0.052	-0.022	41.348	0.059	0.059	0.000	0.000	0.000	0.000
355	A	356	LEU	0	0.081	0.047	35.341	0.010	0.010	0.000	0.000	0.000	0.000
356	A	357	THR	0	-0.050	-0.024	39.768	0.007	0.007	0.000	0.000	0.000	0.000
357	A	358	GLN	0	-0.006	-0.008	42.645	0.137	0.137	0.000	0.000	0.000	0.000
358	A	359	ALA	0	-0.001	0.007	43.660	0.163	0.163	0.000	0.000	0.000	0.000
359	A	360	PRO	0	0.008	-0.004	41.826	-0.157	-0.157	0.000	0.000	0.000	0.000
360	A	361	ASN	0	0.025	0.023	38.277	-0.062	-0.062	0.000	0.000	0.000	0.000
361	A	362	HIS	0	0.004	0.001	38.979	0.019	0.019	0.000	0.000	0.000	0.000
362	A	363	LEU	0	0.007	0.019	35.079	0.009	0.009	0.000	0.000	0.000	0.000
363	A	364	ARG	1	0.787	0.882	38.671	6.790	6.790	0.000	0.000	0.000	0.000
364	A	365	LEU	0	-0.029	-0.011	37.853	-0.056	-0.056	0.000	0.000	0.000	0.000
365	A	366	PHE	0	-0.013	-0.014	42.217	0.147	0.147	0.000	0.000	0.000	0.000
366	A	367	GLY	0	0.055	0.037	44.924	-0.090	-0.090	0.000	0.000	0.000	0.000
367	A	368	HIS	1	0.742	0.852	44.561	6.863	6.863	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.792	-0.872	45.104	-6.552	-6.552	0.000	0.000	0.000	0.000
369	A	370	SER	0	0.033	0.013	44.240	-0.161	-0.161	0.000	0.000	0.000	0.000
370	A	371	LEU	0	0.055	0.025	38.269	-0.044	-0.044	0.000	0.000	0.000	0.000
371	A	372	THR	0	-0.047	-0.024	40.322	-0.096	-0.096	0.000	0.000	0.000	0.000
372	A	373	SER	0	-0.051	-0.041	42.761	0.061	0.061	0.000	0.000	0.000	0.000
373	A	374	THR	0	-0.002	0.006	40.559	-0.131	-0.131	0.000	0.000	0.000	0.000
374	A	375	PHE	0	-0.033	-0.032	42.031	-0.045	-0.045	0.000	0.000	0.000	0.000
375	A	376	THR	0	0.004	0.003	42.150	-0.167	-0.167	0.000	0.000	0.000	0.000
376	A	377	GLN	0	0.017	-0.005	39.487	0.052	0.052	0.000	0.000	0.000	0.000
377	A	378	ALA	0	0.007	0.019	40.082	-0.134	-0.134	0.000	0.000	0.000	0.000
378	A	379	PHE	0	-0.034	-0.034	33.828	0.015	0.015	0.000	0.000	0.000	0.000
379	A	380	VAL	0	0.029	0.025	32.656	-0.089	-0.089	0.000	0.000	0.000	0.000
380	A	381	ALA	0	-0.018	-0.001	31.043	-0.026	-0.026	0.000	0.000	0.000	0.000
381	A	382	ARG	1	0.934	0.984	21.738	12.214	12.214	0.000	0.000	0.000	0.000
382	A	383	ARG	1	0.836	0.906	22.620	11.953	11.953	0.000	0.000	0.000	0.000
383	A	384	TRP	0	-0.023	-0.008	23.721	-0.312	-0.312	0.000	0.000	0.000	0.000
384	A	385	GLN	0	-0.061	-0.050	18.642	0.219	0.219	0.000	0.000	0.000	0.000
385	A	386	SER	0	0.049	0.029	18.051	-0.704	-0.704	0.000	0.000	0.000	0.000
386	A	387	LEU	0	0.007	0.004	19.551	0.601	0.601	0.000	0.000	0.000	0.000
387	A	388	HIS	0	0.009	-0.005	19.417	0.626	0.626	0.000	0.000	0.000	0.000
388	A	389	PHE	0	-0.009	0.003	21.554	-0.522	-0.522	0.000	0.000	0.000	0.000
389	A	390	GLU	-1	-0.840	-0.890	23.881	-9.755	-9.755	0.000	0.000	0.000	0.000
390	A	391	ALA	0	0.016	0.013	27.075	-0.238	-0.238	0.000	0.000	0.000	0.000
391	A	392	GLU	-1	-0.860	-0.934	29.182	-8.756	-8.756	0.000	0.000	0.000	0.000
392	A	393	THR	0	0.010	0.021	32.358	-0.078	-0.078	0.000	0.000	0.000	0.000
393	A	394	ALA	0	0.009	0.009	35.143	0.138	0.138	0.000	0.000	0.000	0.000
394	A	395	VAL	0	-0.011	0.005	38.727	-0.024	-0.024	0.000	0.000	0.000	0.000
395	A	396	GLU	-1	-0.808	-0.880	41.532	-6.457	-6.457	0.000	0.000	0.000	0.000
396	A	397	PHE	0	0.000	-0.020	45.087	0.008	0.008	0.000	0.000	0.000	0.000
397	A	398	TYR	0	-0.080	-0.056	47.122	0.069	0.069	0.000	0.000	0.000	0.000
398	A	399	PRO	0	-0.019	0.017	49.160	0.085	0.085	0.000	0.000	0.000	0.000
399	A	400	GLU	-1	-0.948	-0.987	51.717	-5.455	-5.455	0.000	0.000	0.000	0.000
400	A	401	ASN	0	-0.017	-0.004	54.117	0.043	0.043	0.000	0.000	0.000	0.000
401	A	402	PHE	0	0.113	0.046	52.833	-0.105	-0.105	0.000	0.000	0.000	0.000
402	A	403	GLN	0	-0.091	-0.029	51.506	-0.067	-0.067	0.000	0.000	0.000	0.000
403	A	404	GLN	0	-0.025	-0.012	49.336	-0.065	-0.065	0.000	0.000	0.000	0.000
404	A	405	ALA	0	-0.003	-0.005	45.598	0.037	0.037	0.000	0.000	0.000	0.000
405	A	406	ALA	0	0.067	0.028	42.763	-0.076	-0.076	0.000	0.000	0.000	0.000
406	A	407	GLY	0	-0.009	0.003	40.212	0.090	0.090	0.000	0.000	0.000	0.000
407	A	408	LEU	0	-0.025	0.010	32.737	-0.145	-0.145	0.000	0.000	0.000	0.000
408	A	409	VAL	0	-0.001	-0.008	35.235	0.153	0.153	0.000	0.000	0.000	0.000
409	A	410	ASN	0	-0.013	-0.019	30.497	-0.546	-0.546	0.000	0.000	0.000	0.000
410	A	411	TYR	0	-0.002	-0.023	31.809	0.243	0.243	0.000	0.000	0.000	0.000
411	A	412	TYR	0	0.018	0.009	28.262	-0.140	-0.140	0.000	0.000	0.000	0.000
412	A	413	ASN	0	0.067	0.022	32.063	0.046	0.046	0.000	0.000	0.000	0.000
413	A	414	THR	0	-0.023	-0.002	35.241	0.031	0.031	0.000	0.000	0.000	0.000
414	A	415	GLU	-1	-0.945	-0.977	38.204	-7.148	-7.148	0.000	0.000	0.000	0.000
415	A	416	ASN	0	-0.020	-0.017	34.886	0.084	0.084	0.000	0.000	0.000	0.000
416	A	417	TRP	0	0.011	-0.002	35.143	-0.205	-0.205	0.000	0.000	0.000	0.000
417	A	418	THR	0	-0.011	0.007	34.915	0.136	0.136	0.000	0.000	0.000	0.000
418	A	419	ALA	0	0.007	-0.002	36.708	-0.171	-0.171	0.000	0.000	0.000	0.000
419	A	420	LEU	0	0.015	0.025	38.512	0.181	0.181	0.000	0.000	0.000	0.000
420	A	421	GLN	0	-0.019	-0.028	40.250	-0.145	-0.145	0.000	0.000	0.000	0.000
421	A	422	VAL	0	0.013	0.013	42.919	0.122	0.122	0.000	0.000	0.000	0.000
422	A	423	THR	0	0.014	-0.017	45.811	0.025	0.025	0.000	0.000	0.000	0.000
423	A	424	HIS	0	-0.019	-0.025	48.948	-0.008	-0.008	0.000	0.000	0.000	0.000
424	A	425	ASP	-1	-0.851	-0.920	52.746	-5.567	-5.567	0.000	0.000	0.000	0.000
425	A	426	GLU	-1	-0.937	-0.984	55.005	-5.364	-5.364	0.000	0.000	0.000	0.000
426	A	427	GLU	-1	-0.979	-0.979	58.391	-4.916	-4.916	0.000	0.000	0.000	0.000
427	A	428	LEU	0	-0.094	-0.055	54.280	0.017	0.017	0.000	0.000	0.000	0.000
428	A	429	GLY	0	-0.030	0.000	55.848	-0.030	-0.030	0.000	0.000	0.000	0.000
429	A	430	ARG	1	0.812	0.894	48.843	6.139	6.139	0.000	0.000	0.000	0.000
430	A	431	ILE	0	0.022	0.018	49.550	0.005	0.005	0.000	0.000	0.000	0.000
431	A	432	LEU	0	-0.039	-0.021	42.119	-0.096	-0.096	0.000	0.000	0.000	0.000
432	A	433	GLU	-1	-0.781	-0.892	45.607	-6.368	-6.368	0.000	0.000	0.000	0.000
433	A	434	LEU	0	-0.026	-0.008	39.081	-0.182	-0.182	0.000	0.000	0.000	0.000
434	A	435	THR	0	-0.050	-0.033	41.997	0.204	0.204	0.000	0.000	0.000	0.000
435	A	436	ILE	0	-0.025	-0.025	38.900	-0.236	-0.236	0.000	0.000	0.000	0.000
436	A	437	CYS	0	-0.032	0.010	39.592	0.213	0.213	0.000	0.000	0.000	0.000
437	A	438	ASP	-1	-0.771	-0.868	38.248	-7.935	-7.935	0.000	0.000	0.000	0.000
438	A	439	ASN	0	0.033	0.004	36.730	0.129	0.129	0.000	0.000	0.000	0.000
439	A	440	PHE	0	0.011	-0.010	39.657	0.182	0.182	0.000	0.000	0.000	0.000
440	A	441	SER	0	-0.061	0.004	42.371	0.256	0.256	0.000	0.000	0.000	0.000
441	A	442	PHE	0	0.000	-0.013	43.084	-0.157	-0.157	0.000	0.000	0.000	0.000
442	A	443	SER	0	-0.022	-0.011	43.427	0.105	0.105	0.000	0.000	0.000	0.000
443	A	444	GLN	0	0.011	0.008	44.507	-0.044	-0.044	0.000	0.000	0.000	0.000
444	A	445	PRO	0	-0.022	-0.003	42.714	0.141	0.141	0.000	0.000	0.000	0.000
445	A	446	LEU	0	0.012	0.017	43.671	0.047	0.047	0.000	0.000	0.000	0.000
446	A	447	ASN	0	0.010	0.005	47.126	0.138	0.138	0.000	0.000	0.000	0.000
447	A	448	ASN	0	-0.034	-0.011	49.949	0.209	0.209	0.000	0.000	0.000	0.000
448	A	449	LYS	1	0.873	0.918	49.339	6.005	6.005	0.000	0.000	0.000	0.000
449	A	450	ILE	0	0.003	0.014	44.646	0.071	0.071	0.000	0.000	0.000	0.000
450	A	451	VAL	0	0.037	0.019	48.812	-0.037	-0.037	0.000	0.000	0.000	0.000
451	A	452	ILE	0	-0.045	-0.018	46.835	-0.084	-0.084	0.000	0.000	0.000	0.000
452	A	453	PRO	0	0.005	0.013	49.914	0.107	0.107	0.000	0.000	0.000	0.000
453	A	454	ARG	1	0.985	0.970	51.748	5.352	5.352	0.000	0.000	0.000	0.000
454	A	455	GLU	-1	-0.917	-0.956	52.212	-5.795	-5.795	0.000	0.000	0.000	0.000
455	A	456	VAL	0	-0.051	-0.004	46.873	-0.077	-0.077	0.000	0.000	0.000	0.000
456	A	457	LYS	1	0.889	0.953	46.416	6.539	6.539	0.000	0.000	0.000	0.000
457	A	458	TYR	0	-0.019	-0.030	42.181	-0.009	-0.009	0.000	0.000	0.000	0.000
458	A	459	VAL	0	0.004	0.006	42.350	0.038	0.038	0.000	0.000	0.000	0.000
459	A	460	TYR	0	-0.026	-0.017	37.928	-0.079	-0.079	0.000	0.000	0.000	0.000
460	A	461	LEU	0	-0.016	-0.005	37.285	0.104	0.104	0.000	0.000	0.000	0.000
461	A	462	ARG	1	0.901	0.954	31.775	8.819	8.819	0.000	0.000	0.000	0.000
462	A	463	VAL	0	-0.024	-0.006	29.983	0.242	0.242	0.000	0.000	0.000	0.000
463	A	464	ASN	0	-0.011	-0.008	28.867	-0.071	-0.071	0.000	0.000	0.000	0.000
464	A	465	ILE	0	0.021	0.013	24.648	0.277	0.277	0.000	0.000	0.000	0.000
465	A	466	GLU	-1	-0.967	-0.996	25.340	-10.312	-10.312	0.000	0.000	0.000	0.000
466	A	467	LYS	1	0.956	0.962	22.177	11.675	11.675	0.000	0.000	0.000	0.000
467	A	468	ASP	-1	-0.916	-0.967	24.442	-9.958	-9.958	0.000	0.000	0.000	0.000
468	A	469	LYS	1	0.916	0.971	27.442	9.162	9.162	0.000	0.000	0.000	0.000
469	A	470	TYR	0	0.017	0.007	28.778	-0.346	-0.346	0.000	0.000	0.000	0.000
470	A	471	TYR	0	-0.015	-0.006	30.786	0.493	0.493	0.000	0.000	0.000	0.000
471	A	472	TYR	0	0.042	0.029	33.306	-0.255	-0.255	0.000	0.000	0.000	0.000
472	A	473	PHE	0	-0.036	-0.025	33.095	0.147	0.147	0.000	0.000	0.000	0.000
473	A	474	TYR	0	0.028	0.010	37.373	-0.077	-0.077	0.000	0.000	0.000	0.000
474	A	475	SER	0	0.016	-0.025	40.102	0.054	0.054	0.000	0.000	0.000	0.000
475	A	476	PHE	0	0.023	-0.008	41.882	-0.027	-0.027	0.000	0.000	0.000	0.000
476	A	477	ASN	0	-0.026	-0.017	43.413	-0.024	-0.024	0.000	0.000	0.000	0.000
477	A	478	LYS	1	0.946	0.983	36.055	8.267	8.267	0.000	0.000	0.000	0.000
478	A	479	GLU	-1	-0.915	-0.938	39.942	-7.646	-7.646	0.000	0.000	0.000	0.000
479	A	480	ASP	-1	-0.921	-0.955	40.105	-7.117	-7.117	0.000	0.000	0.000	0.000
480	A	481	TRP	0	-0.054	-0.008	35.958	0.055	0.055	0.000	0.000	0.000	0.000
481	A	482	HIS	0	-0.004	0.002	40.061	0.052	0.052	0.000	0.000	0.000	0.000
482	A	483	LYS	1	0.948	0.971	35.819	8.057	8.057	0.000	0.000	0.000	0.000
483	A	484	ILE	0	-0.004	-0.001	38.986	0.207	0.207	0.000	0.000	0.000	0.000
484	A	485	ASP	-1	-0.988	-0.987	39.105	-7.501	-7.501	0.000	0.000	0.000	0.000
485	A	486	ILE	0	0.007	-0.010	38.424	0.145	0.145	0.000	0.000	0.000	0.000
486	A	487	ALA	0	-0.024	-0.015	34.668	-0.172	-0.172	0.000	0.000	0.000	0.000
487	A	488	LEU	0	-0.023	0.008	33.989	0.092	0.092	0.000	0.000	0.000	0.000
488	A	489	GLU	-1	-0.868	-0.950	31.916	-8.567	-8.567	0.000	0.000	0.000	0.000
489	A	490	SER	0	0.036	-0.002	27.152	0.176	0.176	0.000	0.000	0.000	0.000
490	A	491	LYS	1	0.834	0.934	28.664	8.392	8.392	0.000	0.000	0.000	0.000
491	A	492	LYS	1	0.837	0.927	29.633	7.884	7.884	0.000	0.000	0.000	0.000
492	A	493	LEU	0	-0.050	0.001	29.540	0.169	0.169	0.000	0.000	0.000	0.000
493	A	494	SER	0	0.003	-0.015	26.879	-0.392	-0.392	0.000	0.000	0.000	0.000
494	A	495	ASP	-1	-0.791	-0.888	25.631	-10.624	-10.624	0.000	0.000	0.000	0.000
495	A	496	ASP	-1	-0.889	-0.955	26.418	-10.429	-10.429	0.000	0.000	0.000	0.000
496	A	497	TYR	0	-0.077	-0.043	29.594	0.212	0.212	0.000	0.000	0.000	0.000
497	A	498	ILE	0	-0.048	-0.001	32.222	0.301	0.301	0.000	0.000	0.000	0.000
498	A	499	ARG	1	0.926	0.957	34.403	7.491	7.491	0.000	0.000	0.000	0.000
499	A	500	GLY	0	0.051	0.023	37.032	-0.005	-0.005	0.000	0.000	0.000	0.000
500	A	501	GLY	0	-0.020	-0.009	36.006	-0.178	-0.178	0.000	0.000	0.000	0.000
501	A	502	GLY	0	-0.053	-0.035	33.644	-0.195	-0.195	0.000	0.000	0.000	0.000
502	A	503	PHE	0	-0.033	-0.021	29.044	0.071	0.071	0.000	0.000	0.000	0.000
503	A	504	PHE	0	-0.028	-0.024	27.891	-0.263	-0.263	0.000	0.000	0.000	0.000
504	A	505	THR	0	0.049	0.023	27.136	-0.307	-0.307	0.000	0.000	0.000	0.000
505	A	506	GLY	0	0.052	0.006	25.571	-0.504	-0.504	0.000	0.000	0.000	0.000
506	A	507	ALA	0	-0.027	0.006	26.197	0.331	0.331	0.000	0.000	0.000	0.000
507	A	508	PHE	0	-0.008	-0.012	26.410	-0.497	-0.497	0.000	0.000	0.000	0.000
508	A	509	VAL	0	-0.026	-0.014	27.644	0.289	0.289	0.000	0.000	0.000	0.000
509	A	510	GLY	0	0.013	-0.002	30.058	-0.252	-0.252	0.000	0.000	0.000	0.000
510	A	511	MET	0	-0.022	0.024	32.649	0.186	0.186	0.000	0.000	0.000	0.000
511	A	512	GLN	0	-0.001	0.001	36.032	-0.023	-0.023	0.000	0.000	0.000	0.000
512	A	513	CYS	0	0.024	0.026	39.109	0.146	0.146	0.000	0.000	0.000	0.000
513	A	514	GLN	0	-0.034	-0.013	42.865	-0.138	-0.138	0.000	0.000	0.000	0.000
514	A	515	ASP	-1	-0.739	-0.892	45.564	-5.951	-5.951	0.000	0.000	0.000	0.000
515	A	516	THR	0	-0.053	-0.027	48.654	-0.009	-0.009	0.000	0.000	0.000	0.000
516	A	517	GLY	0	0.023	0.019	51.091	0.098	0.098	0.000	0.000	0.000	0.000
517	A	518	GLY	0	-0.067	-0.029	52.845	0.111	0.111	0.000	0.000	0.000	0.000
518	A	519	ASN	0	-0.048	-0.027	53.768	0.071	0.071	0.000	0.000	0.000	0.000
519	A	520	HIS	1	0.808	0.915	49.147	6.194	6.194	0.000	0.000	0.000	0.000
520	A	521	ILE	0	0.033	0.015	48.540	-0.055	-0.055	0.000	0.000	0.000	0.000
521	A	522	PRO	0	-0.017	-0.009	46.432	-0.137	-0.137	0.000	0.000	0.000	0.000
522	A	523	ALA	0	0.021	0.013	43.165	0.089	0.089	0.000	0.000	0.000	0.000
523	A	524	ASP	-1	-0.776	-0.870	42.370	-7.041	-7.041	0.000	0.000	0.000	0.000
524	A	525	PHE	0	0.009	-0.005	37.303	0.012	0.012	0.000	0.000	0.000	0.000
525	A	526	ARG	1	0.886	0.947	37.041	8.012	8.012	0.000	0.000	0.000	0.000
526	A	527	TYR	0	-0.020	-0.033	32.796	0.044	0.044	0.000	0.000	0.000	0.000
527	A	528	PHE	0	-0.002	-0.018	28.098	0.128	0.128	0.000	0.000	0.000	0.000
528	A	529	ARG	1	0.800	0.889	27.748	9.954	9.954	0.000	0.000	0.000	0.000
529	A	530	TYR	0	-0.070	-0.041	21.103	0.432	0.432	0.000	0.000	0.000	0.000
530	A	531	LYS	1	0.973	0.986	22.266	12.085	12.085	0.000	0.000	0.000	0.000
531	A	532	GLU	-1	-0.861	-0.926	17.715	-14.973	-14.973	0.000	0.000	0.000	0.000
532	A	533	LYS	1	0.935	0.960	18.268	11.548	11.548	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)