FMO DATABASE

FMODB ID: J22M9

Calculation Name: 3IHM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IHM

Chain ID: A

ChEMBL ID:

UniProt ID: O33471

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	408
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7328746.363426
FMO2-HF: Nuclear repulsion	7168681.433821
FMO2-HF: Total energy	-160064.929605
FMO2-MP2: Total energy	-160533.007917

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-208.137	-198.948	1.01	-4.713	-5.485	-0.03

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.948 / q_NPA : 0.976

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	5	ILE	0	0.018	0.013	3.596	1.294	3.709	-0.003	-1.113	-1.299	0.000
4	A	6	GLY	0	0.020	0.017	6.062	0.526	0.526	0.000	0.000	0.000	0.000
5	A	7	ILE	0	-0.014	-0.016	9.703	0.669	0.669	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.044	0.016	12.439	0.526	0.526	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.018	-0.006	15.869	0.585	0.585	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.054	0.019	17.011	-0.575	-0.575	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.023	0.010	18.971	0.050	0.050	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.015	-0.014	19.714	-0.249	-0.249	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.018	0.011	17.717	-0.340	-0.340	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.084	0.039	15.169	-0.654	-0.654	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.021	-0.014	14.525	-1.011	-1.011	0.000	0.000	0.000	0.000
14	A	16	HIS	0	0.024	0.018	15.532	-0.611	-0.611	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.017	0.025	10.089	-0.503	-0.503	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.028	0.003	10.865	-1.245	-1.245	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.006	-0.017	10.927	-1.315	-1.315	0.000	0.000	0.000	0.000
18	A	20	PHE	0	0.018	0.008	10.083	-0.698	-0.698	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.017	-0.019	6.143	-1.081	-1.081	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.829	0.900	7.328	26.066	26.066	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.056	-0.021	9.396	-0.839	-0.839	0.000	0.000	0.000	0.000
22	A	24	HIS	1	0.805	0.909	7.432	24.054	24.054	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.916	-0.954	6.476	-39.191	-39.191	0.000	0.000	0.000	0.000
24	A	26	VAL	0	-0.014	0.013	2.549	-7.541	-6.802	0.521	-0.330	-0.930	-0.001
25	A	27	ASP	-1	-0.885	-0.925	3.572	-29.164	-28.142	0.007	-0.433	-0.596	0.001
26	A	28	VAL	0	0.041	0.022	5.377	0.813	0.781	-0.001	-0.008	0.042	0.000
27	A	29	THR	0	-0.037	-0.018	8.409	0.961	0.961	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.005	0.004	11.346	0.110	0.110	0.000	0.000	0.000	0.000
29	A	31	TYR	0	0.030	-0.001	12.936	0.715	0.715	0.000	0.000	0.000	0.000
30	A	32	THR	0	-0.025	-0.038	17.167	0.390	0.390	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.844	-0.913	20.622	-10.913	-10.913	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.812	0.910	23.535	10.662	10.662	0.000	0.000	0.000	0.000
33	A	35	LYS	1	1.009	1.014	23.580	10.929	10.929	0.000	0.000	0.000	0.000
34	A	36	PRO	0	0.010	-0.012	22.782	0.401	0.401	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.941	-0.980	25.472	-10.094	-10.094	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.867	-0.929	28.150	-10.072	-10.072	0.000	0.000	0.000	0.000
37	A	39	TYR	0	-0.034	-0.034	23.788	0.270	0.270	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.005	-0.007	29.923	0.189	0.189	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.031	0.028	33.221	0.259	0.259	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.073	-0.019	29.185	0.101	0.101	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.915	0.956	33.922	7.604	7.604	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.033	-0.003	33.738	-0.285	-0.285	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.013	-0.008	28.288	-0.139	-0.139	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.006	-0.022	27.933	0.431	0.431	0.000	0.000	0.000	0.000
45	A	47	THR	0	0.051	0.037	30.733	-0.170	-0.170	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.050	-0.005	28.477	0.158	0.158	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.004	0.001	30.703	-0.124	-0.124	0.000	0.000	0.000	0.000
48	A	50	HIS	1	0.759	0.867	24.841	10.458	10.458	0.000	0.000	0.000	0.000
49	A	51	ASN	0	0.080	0.031	27.698	-0.107	-0.107	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.081	0.033	28.206	-0.305	-0.305	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.007	-0.001	25.163	-0.315	-0.315	0.000	0.000	0.000	0.000
52	A	54	THR	0	-0.048	-0.055	23.285	-0.637	-0.637	0.000	0.000	0.000	0.000
53	A	55	VAL	0	-0.002	0.011	23.500	-0.448	-0.448	0.000	0.000	0.000	0.000
54	A	56	GLN	0	-0.003	0.015	23.744	0.052	0.052	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.907	0.940	19.275	11.921	11.921	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.733	-0.842	19.826	-11.679	-11.679	0.000	0.000	0.000	0.000
57	A	59	VAL	0	0.000	0.000	21.489	-0.266	-0.266	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.022	0.003	18.843	-0.229	-0.229	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.048	-0.007	15.044	-0.844	-0.844	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.941	-0.953	18.017	-13.578	-13.578	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.013	0.004	19.960	0.010	0.010	0.000	0.000	0.000	0.000
62	A	64	ASN	0	-0.039	-0.024	22.009	0.419	0.419	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.914	-0.958	25.472	-10.262	-10.262	0.000	0.000	0.000	0.000
64	A	66	TRP	0	0.005	0.004	27.249	0.186	0.186	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.032	0.018	30.309	-0.075	-0.075	0.000	0.000	0.000	0.000
66	A	68	SER	0	0.003	-0.021	31.131	0.127	0.127	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.929	-0.965	32.972	-8.586	-8.586	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.936	-0.954	35.731	-7.724	-7.724	0.000	0.000	0.000	0.000
69	A	71	PHE	0	0.025	-0.013	33.700	0.145	0.145	0.000	0.000	0.000	0.000
70	A	72	GLY	0	-0.048	-0.014	34.710	-0.044	-0.044	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.061	-0.035	34.230	0.221	0.221	0.000	0.000	0.000	0.000
72	A	74	PHE	0	0.010	-0.022	36.708	-0.196	-0.196	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.081	0.046	39.140	0.018	0.018	0.000	0.000	0.000	0.000
74	A	76	HIS	1	0.793	0.905	36.630	7.543	7.543	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.048	0.018	41.741	0.112	0.112	0.000	0.000	0.000	0.000
76	A	78	TYR	0	-0.018	-0.024	40.889	-0.174	-0.174	0.000	0.000	0.000	0.000
77	A	79	TYR	0	-0.010	-0.019	46.284	0.165	0.165	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.015	0.017	48.213	-0.101	-0.101	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.056	0.016	50.470	0.112	0.112	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.014	-0.005	53.290	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	83	PRO	0	-0.050	-0.034	56.632	0.013	0.013	0.000	0.000	0.000	0.000
82	A	84	GLN	0	-0.016	-0.005	58.495	0.018	0.018	0.000	0.000	0.000	0.000
83	A	85	PRO	0	-0.017	0.009	54.806	-0.059	-0.059	0.000	0.000	0.000	0.000
84	A	86	MET	0	-0.012	0.009	51.317	0.005	0.005	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.854	0.919	51.028	5.446	5.446	0.000	0.000	0.000	0.000
86	A	88	PHE	0	0.020	0.018	45.992	0.078	0.078	0.000	0.000	0.000	0.000
87	A	89	TYR	0	-0.054	-0.049	43.311	-0.069	-0.069	0.000	0.000	0.000	0.000
88	A	90	GLY	0	-0.001	0.017	43.094	0.077	0.077	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.829	-0.925	41.246	-6.953	-6.953	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.080	-0.038	34.866	-0.108	-0.108	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.914	0.962	35.295	7.890	7.890	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.005	0.000	32.472	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.014	0.009	33.502	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	96	SER	0	-0.025	-0.001	31.882	-0.351	-0.351	0.000	0.000	0.000	0.000
95	A	97	ARG	1	0.872	0.927	26.995	10.255	10.255	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.005	0.007	30.982	-0.274	-0.274	0.000	0.000	0.000	0.000
97	A	99	VAL	0	0.010	0.017	29.872	0.200	0.200	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.719	-0.838	30.600	-8.871	-8.871	0.000	0.000	0.000	0.000
99	A	101	TYR	0	0.055	0.009	25.079	-0.302	-0.302	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.724	0.843	28.011	7.918	7.918	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.002	0.002	29.943	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	104	TYR	0	-0.045	-0.066	23.405	-0.484	-0.484	0.000	0.000	0.000	0.000
103	A	105	GLN	0	-0.004	-0.013	22.781	-0.791	-0.791	0.000	0.000	0.000	0.000
104	A	106	PRO	0	0.020	0.016	22.933	-0.574	-0.574	0.000	0.000	0.000	0.000
105	A	107	MET	0	-0.009	0.026	23.553	-0.561	-0.561	0.000	0.000	0.000	0.000
106	A	108	LEU	0	0.005	-0.006	19.754	-0.486	-0.486	0.000	0.000	0.000	0.000
107	A	109	MET	0	-0.072	-0.024	19.076	-0.506	-0.506	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.942	0.974	19.122	11.219	11.219	0.000	0.000	0.000	0.000
109	A	111	ALA	0	0.026	0.026	19.042	-0.341	-0.341	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.026	-0.019	12.369	-0.753	-0.753	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.940	-0.970	14.912	-14.971	-14.971	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.035	-0.013	16.499	-0.632	-0.632	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.862	0.921	13.718	15.482	15.482	0.000	0.000	0.000	0.000
114	A	116	GLY	0	-0.012	0.011	12.076	-1.726	-1.726	0.000	0.000	0.000	0.000
115	A	117	GLY	0	-0.018	-0.004	11.378	-1.584	-1.584	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.844	0.907	8.048	28.827	28.827	0.000	0.000	0.000	0.000
117	A	119	PHE	0	0.015	0.005	13.386	-0.148	-0.148	0.000	0.000	0.000	0.000
118	A	120	CYS	0	-0.049	-0.008	16.147	0.384	0.384	0.000	0.000	0.000	0.000
119	A	121	TYR	0	-0.044	-0.061	17.717	0.270	0.270	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.846	-0.922	20.735	-12.211	-12.211	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.072	-0.024	21.508	-0.186	-0.186	0.000	0.000	0.000	0.000
122	A	124	VAL	0	0.015	0.013	18.039	-0.129	-0.129	0.000	0.000	0.000	0.000
123	A	125	SER	0	-0.010	-0.008	21.334	0.488	0.488	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.008	-0.028	21.496	-0.500	-0.500	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.924	-0.968	21.565	-11.013	-11.013	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.840	-0.912	19.523	-12.862	-12.862	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.062	-0.036	16.854	-0.870	-0.870	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.884	-0.945	15.819	-14.272	-14.272	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.074	0.047	16.047	-0.764	-0.764	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.005	-0.006	13.730	-1.148	-1.148	0.000	0.000	0.000	0.000
131	A	133	SER	0	-0.059	-0.045	11.595	-1.581	-1.581	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.898	-0.949	10.929	-18.147	-18.147	0.000	0.000	0.000	0.000
133	A	135	GLN	0	-0.057	-0.014	11.066	-0.057	-0.057	0.000	0.000	0.000	0.000
134	A	136	TYR	0	-0.081	-0.027	6.993	-1.783	-1.783	0.000	0.000	0.000	0.000
135	A	137	ASP	-1	-0.861	-0.923	2.769	-57.919	-53.387	0.488	-2.776	-2.244	-0.030
136	A	138	LEU	0	-0.009	-0.006	5.371	2.561	2.639	-0.001	-0.001	-0.076	0.000
137	A	139	LEU	0	-0.027	-0.002	7.155	-0.491	-0.491	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.002	0.002	10.136	0.807	0.807	0.000	0.000	0.000	0.000
139	A	141	VAL	0	0.018	0.020	12.332	0.116	0.116	0.000	0.000	0.000	0.000
140	A	142	CYS	0	-0.046	-0.024	16.036	0.248	0.248	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.030	0.002	18.274	0.745	0.745	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.063	0.029	21.265	-0.050	-0.050	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.898	0.947	23.993	10.670	10.670	0.000	0.000	0.000	0.000
144	A	146	TYR	0	0.072	0.012	22.403	-0.276	-0.276	0.000	0.000	0.000	0.000
145	A	147	ALA	0	-0.024	-0.008	25.722	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	148	LEU	0	0.076	0.037	19.916	0.077	0.077	0.000	0.000	0.000	0.000
147	A	149	GLY	0	0.030	0.012	22.373	-0.227	-0.227	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.843	0.916	24.358	9.241	9.241	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.019	0.027	20.159	0.208	0.208	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.018	0.008	16.936	-0.184	-0.184	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.895	-0.938	22.668	-9.456	-9.456	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.911	0.948	25.674	8.543	8.543	0.000	0.000	0.000	0.000
153	A	155	GLN	0	0.088	0.041	24.740	0.445	0.445	0.000	0.000	0.000	0.000
154	A	156	SER	0	-0.033	-0.012	29.212	0.190	0.190	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.891	-0.953	29.999	-8.812	-8.812	0.000	0.000	0.000	0.000
156	A	158	ASN	0	-0.061	-0.031	28.505	0.354	0.354	0.000	0.000	0.000	0.000
157	A	159	SER	0	-0.072	-0.047	30.754	-0.152	-0.152	0.000	0.000	0.000	0.000
158	A	160	PRO	0	0.000	0.015	33.106	0.111	0.111	0.000	0.000	0.000	0.000
159	A	161	PHE	0	-0.036	-0.015	35.958	0.184	0.184	0.000	0.000	0.000	0.000
160	A	162	GLU	-1	-0.917	-0.960	35.667	-7.419	-7.419	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.920	0.956	37.361	6.636	6.636	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.008	0.000	37.643	-0.038	-0.038	0.000	0.000	0.000	0.000
163	A	165	GLN	0	-0.015	-0.003	38.643	0.289	0.289	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.809	0.908	40.199	6.960	6.960	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.000	0.023	40.663	-0.147	-0.147	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.031	-0.026	36.668	0.060	0.060	0.000	0.000	0.000	0.000
167	A	169	CYS	0	-0.018	-0.012	41.018	0.014	0.014	0.000	0.000	0.000	0.000
168	A	170	VAL	0	0.009	0.011	36.755	0.022	0.022	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.047	0.017	39.880	-0.045	-0.045	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.040	-0.009	36.206	-0.027	-0.027	0.000	0.000	0.000	0.000
171	A	173	PHE	0	0.028	0.010	40.628	0.071	0.071	0.000	0.000	0.000	0.000
172	A	174	LYS	1	0.965	0.989	43.868	6.154	6.154	0.000	0.000	0.000	0.000
173	A	175	GLY	0	0.078	0.037	46.048	0.076	0.076	0.000	0.000	0.000	0.000
174	A	176	ILE	0	-0.046	-0.010	45.876	0.143	0.143	0.000	0.000	0.000	0.000
175	A	177	LYS	1	0.948	0.979	47.065	5.676	5.676	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.855	-0.936	43.536	-6.885	-6.885	0.000	0.000	0.000	0.000
177	A	179	ALA	0	-0.030	-0.021	46.529	0.159	0.159	0.000	0.000	0.000	0.000
178	A	180	PRO	0	-0.034	-0.027	47.634	-0.045	-0.045	0.000	0.000	0.000	0.000
179	A	181	ILE	0	0.017	0.026	43.441	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	182	ARG	1	0.937	0.973	38.960	7.382	7.382	0.000	0.000	0.000	0.000
181	A	183	ALA	0	-0.002	-0.019	40.757	-0.155	-0.155	0.000	0.000	0.000	0.000
182	A	184	VAL	0	-0.010	0.015	37.337	0.034	0.034	0.000	0.000	0.000	0.000
183	A	185	THR	0	-0.010	0.012	40.675	0.136	0.136	0.000	0.000	0.000	0.000
184	A	186	MET	0	-0.062	-0.023	37.727	-0.075	-0.075	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.007	-0.013	43.267	0.160	0.160	0.000	0.000	0.000	0.000
186	A	188	PHE	0	0.010	0.005	45.766	-0.081	-0.081	0.000	0.000	0.000	0.000
187	A	189	SER	0	0.010	-0.006	47.563	0.161	0.161	0.000	0.000	0.000	0.000
188	A	190	PRO	0	0.001	-0.014	50.057	-0.057	-0.057	0.000	0.000	0.000	0.000
189	A	191	GLY	0	0.000	0.008	50.232	0.103	0.103	0.000	0.000	0.000	0.000
190	A	192	HIS	0	0.018	-0.006	50.350	0.011	0.011	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.053	0.016	46.410	-0.066	-0.066	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.812	-0.887	42.629	-6.592	-6.592	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.014	-0.006	43.317	-0.054	-0.054	0.000	0.000	0.000	0.000
194	A	196	ILE	0	-0.011	0.004	37.842	0.009	0.009	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.755	-0.854	40.590	-6.666	-6.666	0.000	0.000	0.000	0.000
196	A	198	ILE	0	-0.009	-0.020	35.604	-0.073	-0.073	0.000	0.000	0.000	0.000
197	A	199	PRO	0	0.010	0.019	38.682	0.019	0.019	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.038	-0.034	35.628	-0.238	-0.238	0.000	0.000	0.000	0.000
199	A	201	LEU	0	0.022	0.032	33.002	0.190	0.190	0.000	0.000	0.000	0.000
200	A	202	SER	0	-0.020	-0.033	34.608	-0.215	-0.215	0.000	0.000	0.000	0.000
201	A	203	PHE	0	0.003	-0.008	33.769	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	204	ASN	0	-0.045	-0.009	37.425	-0.027	-0.027	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.036	0.026	38.893	0.161	0.161	0.000	0.000	0.000	0.000
204	A	206	MET	0	-0.059	-0.021	37.754	-0.189	-0.189	0.000	0.000	0.000	0.000
205	A	207	SER	0	0.001	0.008	39.075	0.141	0.141	0.000	0.000	0.000	0.000
206	A	208	THR	0	0.036	0.007	40.468	-0.058	-0.058	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.016	0.001	37.822	0.070	0.070	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.001	0.003	39.895	0.078	0.078	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.011	-0.012	36.990	-0.043	-0.043	0.000	0.000	0.000	0.000
210	A	212	LEU	0	0.019	0.004	40.133	0.071	0.071	0.000	0.000	0.000	0.000
211	A	213	GLH	0	-0.035	-0.071	37.739	-0.148	-0.148	0.000	0.000	0.000	0.000
212	A	214	ASN	0	0.027	0.008	42.281	0.162	0.162	0.000	0.000	0.000	0.000
213	A	215	HIS	0	-0.048	-0.030	44.911	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	216	ILE	0	-0.006	0.009	43.469	0.076	0.076	0.000	0.000	0.000	0.000
215	A	217	GLY	0	-0.018	-0.003	47.656	0.053	0.053	0.000	0.000	0.000	0.000
216	A	218	SER	0	-0.059	-0.031	49.402	0.118	0.118	0.000	0.000	0.000	0.000
217	A	219	ASP	-1	-0.899	-0.952	52.126	-5.350	-5.350	0.000	0.000	0.000	0.000
218	A	220	LEU	0	0.016	-0.011	48.709	0.021	0.021	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.868	-0.924	47.240	-6.166	-6.166	0.000	0.000	0.000	0.000
220	A	222	VAL	0	0.041	0.014	48.100	-0.093	-0.093	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.033	0.016	47.414	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.046	-0.007	43.879	-0.105	-0.105	0.000	0.000	0.000	0.000
223	A	225	HIS	0	-0.046	-0.027	44.920	-0.107	-0.107	0.000	0.000	0.000	0.000
224	A	226	THR	0	-0.036	-0.013	47.598	0.024	0.024	0.000	0.000	0.000	0.000
225	A	227	LYS	1	0.965	0.978	44.279	6.448	6.448	0.000	0.000	0.000	0.000
226	A	228	TYR	0	-0.023	-0.031	46.335	0.084	0.084	0.000	0.000	0.000	0.000
227	A	229	ASP	-1	-0.889	-0.972	45.545	-6.527	-6.527	0.000	0.000	0.000	0.000
228	A	230	ASP	-1	-0.980	-0.971	48.845	-5.895	-5.895	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.905	-0.975	51.892	-5.286	-5.286	0.000	0.000	0.000	0.000
230	A	232	PRO	0	0.010	0.023	50.744	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	233	ARG	1	0.897	0.948	52.019	5.442	5.442	0.000	0.000	0.000	0.000
232	A	234	ALA	0	0.025	0.021	55.129	0.021	0.021	0.000	0.000	0.000	0.000
233	A	235	PHE	0	-0.010	-0.006	46.274	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	236	LEU	0	-0.029	-0.016	49.124	-0.033	-0.033	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.842	-0.914	52.257	-5.296	-5.296	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.003	0.009	51.887	0.037	0.037	0.000	0.000	0.000	0.000
237	A	239	MET	0	-0.027	-0.020	46.494	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	240	LEU	0	-0.019	-0.007	51.494	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.976	-0.970	53.940	-5.186	-5.186	0.000	0.000	0.000	0.000
240	A	242	LYS	1	0.851	0.924	51.822	5.494	5.494	0.000	0.000	0.000	0.000
241	A	243	LEU	0	0.004	-0.009	47.751	-0.022	-0.022	0.000	0.000	0.000	0.000
242	A	244	GLY	0	0.020	0.015	51.906	0.001	0.001	0.000	0.000	0.000	0.000
243	A	245	LYS	1	0.898	0.958	55.396	5.210	5.210	0.000	0.000	0.000	0.000
244	A	246	HIS	0	-0.060	-0.028	51.350	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	247	HIS	0	-0.007	0.007	47.493	-0.065	-0.065	0.000	0.000	0.000	0.000
246	A	248	PRO	0	0.069	0.041	51.001	-0.059	-0.059	0.000	0.000	0.000	0.000
247	A	249	SER	0	-0.042	-0.022	49.895	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	250	VAL	0	-0.006	-0.004	46.479	-0.036	-0.036	0.000	0.000	0.000	0.000
249	A	251	ALA	0	0.029	0.008	49.537	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	252	GLU	-1	-0.867	-0.938	52.364	-5.384	-5.384	0.000	0.000	0.000	0.000
251	A	253	ARG	1	0.645	0.793	46.765	6.346	6.346	0.000	0.000	0.000	0.000
252	A	254	ILE	0	-0.025	0.007	49.788	-0.091	-0.091	0.000	0.000	0.000	0.000
253	A	255	ASP	-1	-0.856	-0.928	52.172	-5.382	-5.382	0.000	0.000	0.000	0.000
254	A	256	PRO	0	-0.027	-0.026	53.396	-0.075	-0.075	0.000	0.000	0.000	0.000
255	A	257	ALA	0	-0.055	-0.023	55.420	0.002	0.002	0.000	0.000	0.000	0.000
256	A	258	GLU	-1	-0.937	-0.970	49.905	-6.090	-6.090	0.000	0.000	0.000	0.000
257	A	259	PHE	0	-0.077	-0.042	47.697	-0.134	-0.134	0.000	0.000	0.000	0.000
258	A	260	ASP	-1	-0.766	-0.871	48.635	-6.108	-6.108	0.000	0.000	0.000	0.000
259	A	261	LEU	0	-0.048	-0.030	43.023	-0.113	-0.113	0.000	0.000	0.000	0.000
260	A	262	ALA	0	-0.048	-0.030	41.202	0.061	0.061	0.000	0.000	0.000	0.000
261	A	263	ASN	0	-0.060	-0.028	39.835	0.145	0.145	0.000	0.000	0.000	0.000
262	A	264	SER	0	0.008	-0.002	40.733	0.092	0.092	0.000	0.000	0.000	0.000
263	A	265	SER	0	0.080	0.041	42.828	-0.094	-0.094	0.000	0.000	0.000	0.000
264	A	266	LEU	0	-0.035	-0.018	37.852	-0.028	-0.028	0.000	0.000	0.000	0.000
265	A	267	ASP	-1	-0.782	-0.889	38.380	-7.810	-7.810	0.000	0.000	0.000	0.000
266	A	268	ILE	0	0.042	0.013	39.817	0.056	0.056	0.000	0.000	0.000	0.000
267	A	269	LEU	0	-0.064	-0.028	34.167	-0.087	-0.087	0.000	0.000	0.000	0.000
268	A	270	GLN	0	-0.041	-0.027	38.832	0.040	0.040	0.000	0.000	0.000	0.000
269	A	271	GLY	0	0.004	-0.001	38.911	-0.106	-0.106	0.000	0.000	0.000	0.000
270	A	272	GLY	0	0.012	0.011	37.777	0.153	0.153	0.000	0.000	0.000	0.000
271	A	273	VAL	0	0.016	0.011	32.317	-0.149	-0.149	0.000	0.000	0.000	0.000
272	A	274	VAL	0	-0.037	-0.022	33.463	0.195	0.195	0.000	0.000	0.000	0.000
273	A	275	PRO	0	-0.012	-0.001	32.004	-0.248	-0.248	0.000	0.000	0.000	0.000
274	A	276	ALA	0	-0.051	-0.033	29.117	0.149	0.149	0.000	0.000	0.000	0.000
275	A	277	PHE	0	0.020	0.018	24.842	-0.241	-0.241	0.000	0.000	0.000	0.000
276	A	278	ARG	1	0.839	0.911	23.931	10.412	10.412	0.000	0.000	0.000	0.000
277	A	279	ASP	-1	-0.784	-0.880	21.660	-11.091	-11.091	0.000	0.000	0.000	0.000
278	A	280	GLY	0	-0.048	-0.025	19.033	-0.138	-0.138	0.000	0.000	0.000	0.000
279	A	281	HIS	0	-0.020	-0.019	16.371	-1.246	-1.246	0.000	0.000	0.000	0.000
280	A	282	ALA	0	0.071	0.034	16.871	0.701	0.701	0.000	0.000	0.000	0.000
281	A	283	THR	0	-0.039	-0.012	16.824	-0.797	-0.797	0.000	0.000	0.000	0.000
282	A	284	LEU	0	0.016	0.016	15.863	0.715	0.715	0.000	0.000	0.000	0.000
283	A	285	ASN	0	0.031	-0.001	19.109	0.039	0.039	0.000	0.000	0.000	0.000
284	A	286	ASN	0	-0.034	-0.010	15.485	0.422	0.422	0.000	0.000	0.000	0.000
285	A	287	GLY	0	-0.036	-0.013	17.687	-0.479	-0.479	0.000	0.000	0.000	0.000
286	A	288	LYS	1	0.897	0.960	10.446	21.385	21.385	0.000	0.000	0.000	0.000
287	A	289	THR	0	-0.003	0.001	12.831	1.098	1.098	0.000	0.000	0.000	0.000
288	A	290	ILE	0	-0.025	0.000	12.057	-1.268	-1.268	0.000	0.000	0.000	0.000
289	A	291	ILE	0	0.017	0.000	11.625	0.741	0.741	0.000	0.000	0.000	0.000
290	A	292	GLY	0	0.031	0.022	14.032	-0.094	-0.094	0.000	0.000	0.000	0.000
291	A	293	LEU	0	-0.033	-0.032	14.254	0.008	0.008	0.000	0.000	0.000	0.000
292	A	294	GLY	0	0.013	-0.009	17.534	0.221	0.221	0.000	0.000	0.000	0.000
293	A	295	ASP	-1	-0.890	-0.948	20.692	-10.072	-10.072	0.000	0.000	0.000	0.000
294	A	296	ILE	0	-0.045	-0.003	19.147	0.339	0.339	0.000	0.000	0.000	0.000
295	A	297	GLN	0	0.002	-0.015	20.228	-0.221	-0.221	0.000	0.000	0.000	0.000
296	A	298	ALA	0	-0.040	0.001	22.329	0.341	0.341	0.000	0.000	0.000	0.000
297	A	299	THR	0	-0.022	0.014	25.364	-0.098	-0.098	0.000	0.000	0.000	0.000
298	A	300	VAL	0	-0.021	-0.018	27.977	0.235	0.235	0.000	0.000	0.000	0.000
299	A	301	ASP	-1	-0.801	-0.884	30.440	-7.726	-7.726	0.000	0.000	0.000	0.000
300	A	302	PRO	0	0.012	-0.016	33.085	-0.117	-0.117	0.000	0.000	0.000	0.000
301	A	303	VAL	0	0.018	0.031	34.099	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	304	LEU	0	0.016	0.014	34.305	0.092	0.092	0.000	0.000	0.000	0.000
303	A	305	GLY	0	-0.034	-0.010	32.361	-0.139	-0.139	0.000	0.000	0.000	0.000
304	A	306	GLN	0	-0.006	-0.018	28.989	-0.426	-0.426	0.000	0.000	0.000	0.000
305	A	307	GLY	0	0.051	0.022	26.898	-0.324	-0.324	0.000	0.000	0.000	0.000
306	A	308	ALA	0	0.017	0.006	24.767	-0.386	-0.386	0.000	0.000	0.000	0.000
307	A	309	ASN	0	0.065	0.058	23.667	-0.647	-0.647	0.000	0.000	0.000	0.000
308	A	310	MET	0	-0.016	0.010	23.385	-0.433	-0.433	0.000	0.000	0.000	0.000
309	A	311	ALA	0	0.000	0.001	20.645	-0.485	-0.485	0.000	0.000	0.000	0.000
310	A	312	SER	0	-0.014	0.001	19.010	-0.550	-0.550	0.000	0.000	0.000	0.000
311	A	313	TYR	0	-0.048	-0.027	18.705	-0.553	-0.553	0.000	0.000	0.000	0.000
312	A	314	ALA	0	0.027	0.008	17.932	-0.452	-0.452	0.000	0.000	0.000	0.000
313	A	315	ALA	0	-0.003	0.006	14.778	-0.685	-0.685	0.000	0.000	0.000	0.000
314	A	316	TRP	0	-0.005	-0.001	13.599	-0.991	-0.991	0.000	0.000	0.000	0.000
315	A	317	ILE	0	-0.030	-0.005	13.922	-0.733	-0.733	0.000	0.000	0.000	0.000
316	A	318	LEU	0	0.026	0.002	10.715	-0.617	-0.617	0.000	0.000	0.000	0.000
317	A	319	GLY	0	0.027	0.002	9.701	-1.264	-1.264	0.000	0.000	0.000	0.000
318	A	320	GLU	-1	-0.850	-0.929	8.987	-17.785	-17.785	0.000	0.000	0.000	0.000
319	A	321	GLU	-1	-0.853	-0.940	9.996	-18.799	-18.799	0.000	0.000	0.000	0.000
320	A	322	ILE	0	-0.008	-0.009	4.749	-1.005	-0.923	-0.001	-0.005	-0.076	0.000
321	A	323	LEU	0	-0.059	-0.015	5.127	-3.289	-3.186	-0.001	-0.001	-0.101	0.000
322	A	324	ALA	0	-0.033	-0.003	6.513	-1.721	-1.721	0.000	0.000	0.000	0.000
323	A	325	HIS	0	-0.049	-0.007	7.574	0.415	0.415	0.000	0.000	0.000	0.000
324	A	326	SER	0	-0.008	-0.012	5.476	-1.664	-1.664	0.000	0.000	0.000	0.000
325	A	327	VAL	0	-0.027	-0.007	6.547	-1.449	-1.449	0.000	0.000	0.000	0.000
326	A	328	TYR	0	-0.028	-0.030	3.904	0.286	0.536	0.001	-0.046	-0.205	0.000
327	A	329	ASP	-1	-0.827	-0.923	9.467	-17.596	-17.596	0.000	0.000	0.000	0.000
328	A	330	LEU	0	0.040	0.013	13.208	0.139	0.139	0.000	0.000	0.000	0.000
329	A	331	ARG	1	0.931	0.966	15.491	14.561	14.561	0.000	0.000	0.000	0.000
330	A	332	PHE	0	0.001	0.002	9.509	0.259	0.259	0.000	0.000	0.000	0.000
331	A	333	SER	0	0.018	0.001	13.267	0.277	0.277	0.000	0.000	0.000	0.000
332	A	334	GLU	-1	-0.872	-0.930	15.384	-12.496	-12.496	0.000	0.000	0.000	0.000
333	A	335	HIS	0	-0.124	-0.063	14.477	0.753	0.753	0.000	0.000	0.000	0.000
334	A	336	LEU	0	0.028	0.024	13.483	0.293	0.293	0.000	0.000	0.000	0.000
335	A	337	GLU	-1	-0.724	-0.854	15.774	-12.833	-12.833	0.000	0.000	0.000	0.000
336	A	338	ARG	1	0.870	0.941	17.923	14.228	14.228	0.000	0.000	0.000	0.000
337	A	339	ARG	1	0.757	0.885	14.789	15.866	15.866	0.000	0.000	0.000	0.000
338	A	340	ARG	1	0.752	0.844	16.955	14.250	14.250	0.000	0.000	0.000	0.000
339	A	341	GLN	0	0.061	0.016	20.293	0.336	0.336	0.000	0.000	0.000	0.000
340	A	342	ASP	-1	-0.894	-0.934	23.115	-9.339	-9.339	0.000	0.000	0.000	0.000
341	A	343	ARG	1	0.826	0.891	24.113	10.889	10.889	0.000	0.000	0.000	0.000
342	A	344	VAL	0	0.019	-0.002	21.766	0.304	0.304	0.000	0.000	0.000	0.000
343	A	345	LEU	0	-0.015	-0.003	25.193	0.289	0.289	0.000	0.000	0.000	0.000
344	A	346	CYS	0	-0.041	-0.018	27.701	0.471	0.471	0.000	0.000	0.000	0.000
345	A	347	ALA	0	0.015	0.009	28.088	0.321	0.321	0.000	0.000	0.000	0.000
346	A	348	THR	0	0.018	0.025	28.318	0.279	0.279	0.000	0.000	0.000	0.000
347	A	349	ARG	1	0.926	0.960	30.874	9.016	9.016	0.000	0.000	0.000	0.000
348	A	350	TRP	0	0.036	0.015	33.048	0.150	0.150	0.000	0.000	0.000	0.000
349	A	351	THR	0	-0.019	-0.009	32.631	0.253	0.253	0.000	0.000	0.000	0.000
350	A	352	ASN	0	0.018	-0.004	33.518	0.232	0.232	0.000	0.000	0.000	0.000
351	A	353	PHE	0	-0.002	0.002	36.761	0.185	0.185	0.000	0.000	0.000	0.000
352	A	354	THR	0	0.004	-0.019	38.072	0.230	0.230	0.000	0.000	0.000	0.000
353	A	355	LEU	0	-0.023	-0.007	36.995	0.184	0.184	0.000	0.000	0.000	0.000
354	A	356	SER	0	-0.004	-0.012	40.786	0.187	0.187	0.000	0.000	0.000	0.000
355	A	357	ALA	0	-0.011	0.000	42.851	0.175	0.175	0.000	0.000	0.000	0.000
356	A	358	LEU	0	-0.003	-0.004	42.398	0.152	0.152	0.000	0.000	0.000	0.000
357	A	359	SER	0	-0.060	-0.024	45.097	0.138	0.138	0.000	0.000	0.000	0.000
358	A	360	ALA	0	-0.025	-0.011	47.143	0.128	0.128	0.000	0.000	0.000	0.000
359	A	361	LEU	0	-0.059	-0.024	48.267	0.127	0.127	0.000	0.000	0.000	0.000
360	A	362	PRO	0	0.032	0.025	46.885	0.122	0.122	0.000	0.000	0.000	0.000
361	A	363	PRO	0	0.021	-0.002	50.175	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	364	GLU	-1	-0.923	-0.986	47.060	-6.198	-6.198	0.000	0.000	0.000	0.000
363	A	365	PHE	0	0.038	0.026	43.348	-0.088	-0.088	0.000	0.000	0.000	0.000
364	A	366	LEU	0	0.019	0.004	47.944	-0.025	-0.025	0.000	0.000	0.000	0.000
365	A	367	ALA	0	-0.005	0.003	51.131	0.039	0.039	0.000	0.000	0.000	0.000
366	A	368	PHE	0	0.038	0.002	43.086	0.017	0.017	0.000	0.000	0.000	0.000
367	A	369	LEU	0	0.006	0.004	46.454	-0.021	-0.021	0.000	0.000	0.000	0.000
368	A	370	GLN	0	-0.041	-0.023	49.105	0.028	0.028	0.000	0.000	0.000	0.000
369	A	371	ILE	0	-0.019	-0.001	49.494	0.054	0.054	0.000	0.000	0.000	0.000
370	A	372	LEU	0	0.016	0.002	44.023	-0.016	-0.016	0.000	0.000	0.000	0.000
371	A	373	SER	0	-0.084	-0.047	48.129	0.018	0.018	0.000	0.000	0.000	0.000
372	A	374	GLN	0	-0.052	-0.032	50.557	0.118	0.118	0.000	0.000	0.000	0.000
373	A	375	SER	0	0.023	0.037	48.957	0.006	0.006	0.000	0.000	0.000	0.000
374	A	376	ARG	1	0.941	0.974	46.095	6.292	6.292	0.000	0.000	0.000	0.000
375	A	377	GLU	-1	-0.882	-0.943	45.653	-6.243	-6.243	0.000	0.000	0.000	0.000
376	A	378	MET	0	-0.016	0.017	44.069	-0.134	-0.134	0.000	0.000	0.000	0.000
377	A	379	ALA	0	0.027	0.007	43.216	-0.180	-0.180	0.000	0.000	0.000	0.000
378	A	380	ASP	-1	-0.809	-0.905	42.013	-6.932	-6.932	0.000	0.000	0.000	0.000
379	A	381	GLU	-1	-0.916	-0.942	39.220	-7.403	-7.403	0.000	0.000	0.000	0.000
380	A	382	PHE	0	-0.010	-0.017	38.351	-0.240	-0.240	0.000	0.000	0.000	0.000
381	A	383	THR	0	0.010	-0.004	38.065	-0.161	-0.161	0.000	0.000	0.000	0.000
382	A	384	ASP	-1	-0.824	-0.921	34.934	-8.614	-8.614	0.000	0.000	0.000	0.000
383	A	385	ASN	0	0.013	0.005	34.006	-0.503	-0.503	0.000	0.000	0.000	0.000
384	A	386	PHE	0	-0.015	-0.008	33.482	-0.165	-0.165	0.000	0.000	0.000	0.000
385	A	387	ASN	0	-0.068	-0.055	29.875	-0.514	-0.514	0.000	0.000	0.000	0.000
386	A	388	TYR	0	-0.104	-0.046	28.457	-0.493	-0.493	0.000	0.000	0.000	0.000
387	A	389	PRO	0	0.039	0.023	28.256	0.244	0.244	0.000	0.000	0.000	0.000
388	A	390	GLU	-1	-0.693	-0.847	28.299	-9.615	-9.615	0.000	0.000	0.000	0.000
389	A	391	ARG	1	0.950	0.988	30.698	9.049	9.049	0.000	0.000	0.000	0.000
390	A	392	GLN	0	0.000	0.008	33.658	0.383	0.383	0.000	0.000	0.000	0.000
391	A	393	TRP	0	0.014	0.006	33.403	0.242	0.242	0.000	0.000	0.000	0.000
392	A	394	ASP	-1	-0.884	-0.934	34.240	-8.195	-8.195	0.000	0.000	0.000	0.000
393	A	395	ARG	1	0.789	0.899	36.518	7.365	7.365	0.000	0.000	0.000	0.000
394	A	396	PHE	0	-0.008	-0.024	38.157	0.170	0.170	0.000	0.000	0.000	0.000
395	A	397	SER	0	-0.044	-0.009	36.997	0.155	0.155	0.000	0.000	0.000	0.000
396	A	398	SER	0	-0.015	-0.012	39.039	0.108	0.108	0.000	0.000	0.000	0.000
397	A	399	PRO	0	0.077	0.022	42.628	-0.008	-0.008	0.000	0.000	0.000	0.000
398	A	400	GLU	-1	-0.946	-0.962	45.349	-6.298	-6.298	0.000	0.000	0.000	0.000
399	A	401	ARG	1	0.859	0.932	37.972	7.483	7.483	0.000	0.000	0.000	0.000
400	A	402	ILE	0	0.033	0.036	43.245	-0.010	-0.010	0.000	0.000	0.000	0.000
401	A	403	GLY	0	0.011	0.001	44.898	0.060	0.060	0.000	0.000	0.000	0.000
402	A	404	GLN	0	-0.005	-0.004	43.612	-0.041	-0.041	0.000	0.000	0.000	0.000
403	A	405	TRP	0	-0.037	-0.015	41.174	0.034	0.034	0.000	0.000	0.000	0.000
404	A	406	CYS	0	0.006	0.003	45.332	0.042	0.042	0.000	0.000	0.000	0.000
405	A	407	SER	0	-0.075	-0.046	48.565	0.095	0.095	0.000	0.000	0.000	0.000
406	A	408	GLN	0	-0.026	-0.019	44.082	-0.050	-0.050	0.000	0.000	0.000	0.000
407	A	409	PHE	0	-0.003	-0.003	44.001	-0.026	-0.026	0.000	0.000	0.000	0.000
408	A	410	ALA	0	-0.041	0.005	49.618	0.097	0.097	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)