FMO DATABASE

FMODB ID: N9VYQ

Calculation Name: 4NOK-A-Xray372

Preferred Name: Legumain

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4NOK

Chain ID: A

ChEMBL ID: CHEMBL1949492

UniProt ID: O89017

Base Structure: X-ray

Registration Date: 2023-06-21

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	402
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7555426.169329
FMO2-HF: Nuclear repulsion	7390715.626262
FMO2-HF: Total energy	-164710.543068
FMO2-MP2: Total energy	-165183.198564

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:30:LYS)

Summations of interaction energy for fragment #1(A:30: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.
-100.442	-91.954	16.216	-11.253	-13.448	-0.057

Interaction energy analysis for fragmet #1(A:30:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.940 / q_NPA : 0.951

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	32	TRP	0	0.044	0.038	2.602	-3.972	-0.454	0.346	-1.395	-2.469	-0.002
4	A	33	VAL	0	-0.010	0.001	5.655	2.799	2.799	0.000	0.000	0.000	0.000
5	A	34	VAL	0	-0.014	0.001	9.300	-0.625	-0.625	0.000	0.000	0.000	0.000
6	A	35	ILE	0	-0.011	-0.012	12.381	0.928	0.928	0.000	0.000	0.000	0.000
7	A	36	VAL	0	-0.002	-0.001	15.592	-0.067	-0.067	0.000	0.000	0.000	0.000
8	A	37	ALA	0	-0.006	-0.007	18.986	0.413	0.413	0.000	0.000	0.000	0.000
9	A	38	GLY	0	-0.010	-0.006	22.481	-0.093	-0.093	0.000	0.000	0.000	0.000
10	A	39	SER	0	0.021	0.042	25.033	0.323	0.323	0.000	0.000	0.000	0.000
11	A	40	ASN	0	-0.058	-0.037	27.489	-0.143	-0.143	0.000	0.000	0.000	0.000
12	A	41	GLY	0	0.067	0.036	30.162	0.270	0.270	0.000	0.000	0.000	0.000
13	A	42	TRP	0	0.026	0.001	32.482	-0.325	-0.325	0.000	0.000	0.000	0.000
14	A	43	TYR	0	0.019	-0.009	34.099	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	44	ASN	0	-0.088	-0.052	30.319	0.089	0.089	0.000	0.000	0.000	0.000
16	A	45	TYR	0	0.011	0.025	29.489	-0.452	-0.452	0.000	0.000	0.000	0.000
17	A	46	ARG	1	0.868	0.926	28.265	9.098	9.098	0.000	0.000	0.000	0.000
18	A	47	HIS	1	0.932	0.988	25.309	10.382	10.382	0.000	0.000	0.000	0.000
19	A	48	GLN	0	0.020	0.003	23.747	-0.820	-0.820	0.000	0.000	0.000	0.000
20	A	49	ALA	0	0.011	0.026	23.600	-0.476	-0.476	0.000	0.000	0.000	0.000
21	A	50	ASP	-1	-0.791	-0.918	22.773	-11.849	-11.849	0.000	0.000	0.000	0.000
22	A	51	ALA	0	-0.006	-0.012	19.659	-0.577	-0.577	0.000	0.000	0.000	0.000
23	A	52	CYS	0	-0.028	-0.007	18.681	-0.874	-0.874	0.000	0.000	0.000	0.000
24	A	53	HIS	1	0.782	0.848	19.444	12.160	12.160	0.000	0.000	0.000	0.000
25	A	54	ALA	0	0.029	0.000	16.606	-0.341	-0.341	0.000	0.000	0.000	0.000
26	A	55	TYR	0	-0.046	-0.033	13.453	-0.415	-0.415	0.000	0.000	0.000	0.000
27	A	56	GLN	0	-0.013	-0.020	15.124	-1.149	-1.149	0.000	0.000	0.000	0.000
28	A	57	ILE	0	-0.045	0.000	14.735	-0.378	-0.378	0.000	0.000	0.000	0.000
29	A	58	ILE	0	0.002	-0.001	10.754	-0.377	-0.377	0.000	0.000	0.000	0.000
30	A	59	HIS	0	-0.029	0.008	11.514	-0.575	-0.575	0.000	0.000	0.000	0.000
31	A	60	ARG	1	0.861	0.938	13.549	14.070	14.070	0.000	0.000	0.000	0.000
32	A	61	ASN	0	-0.047	-0.050	11.796	0.609	0.609	0.000	0.000	0.000	0.000
33	A	62	GLY	0	-0.010	-0.013	10.279	-0.743	-0.743	0.000	0.000	0.000	0.000
34	A	63	ILE	0	-0.037	-0.002	6.022	-2.793	-2.793	0.000	0.000	0.000	0.000
35	A	64	PRO	0	0.024	0.023	5.929	2.393	2.393	0.000	0.000	0.000	0.000
36	A	65	ASP	-1	-0.739	-0.889	8.026	-25.239	-25.239	0.000	0.000	0.000	0.000
37	A	66	GLU	-1	-1.006	-0.995	5.194	-49.618	-49.548	-0.001	0.000	-0.068	0.000
38	A	67	GLN	0	-0.117	-0.081	2.901	-16.997	-13.443	0.701	-1.838	-2.417	-0.020
39	A	68	ILE	0	0.005	-0.002	6.104	1.695	1.695	0.000	0.000	0.000	0.000
40	A	69	ILE	0	-0.025	-0.007	9.442	0.347	0.347	0.000	0.000	0.000	0.000
41	A	70	VAL	0	-0.013	0.001	12.566	0.488	0.488	0.000	0.000	0.000	0.000
42	A	71	MET	0	-0.073	-0.031	15.863	0.085	0.085	0.000	0.000	0.000	0.000
43	A	72	MET	0	0.020	0.001	19.036	0.461	0.461	0.000	0.000	0.000	0.000
44	A	73	TYR	0	0.003	0.004	22.306	-0.084	-0.084	0.000	0.000	0.000	0.000
45	A	74	ASP	-1	-0.799	-0.896	24.488	-12.307	-12.307	0.000	0.000	0.000	0.000
46	A	75	ASP	-1	-0.763	-0.875	26.304	-10.135	-10.135	0.000	0.000	0.000	0.000
47	A	76	ILE	0	-0.016	-0.005	28.194	0.378	0.378	0.000	0.000	0.000	0.000
48	A	77	ALA	0	0.036	0.010	27.659	0.332	0.332	0.000	0.000	0.000	0.000
49	A	78	ASN	0	-0.035	-0.009	29.746	0.332	0.332	0.000	0.000	0.000	0.000
50	A	79	SER	0	0.011	0.021	32.549	0.253	0.253	0.000	0.000	0.000	0.000
51	A	80	GLU	-1	-0.927	-0.965	34.604	-7.718	-7.718	0.000	0.000	0.000	0.000
52	A	81	GLU	-1	-0.965	-0.984	36.940	-7.581	-7.581	0.000	0.000	0.000	0.000
53	A	82	ASN	0	-0.087	-0.051	32.201	0.183	0.183	0.000	0.000	0.000	0.000
54	A	83	PRO	0	0.010	0.018	36.194	0.018	0.018	0.000	0.000	0.000	0.000
55	A	84	THR	0	-0.060	-0.041	33.451	0.102	0.102	0.000	0.000	0.000	0.000
56	A	85	PRO	0	0.045	0.020	33.282	-0.337	-0.337	0.000	0.000	0.000	0.000
57	A	86	GLY	0	-0.009	-0.013	29.896	-0.057	-0.057	0.000	0.000	0.000	0.000
58	A	87	VAL	0	-0.061	-0.022	28.678	-0.431	-0.431	0.000	0.000	0.000	0.000
59	A	88	VAL	0	-0.013	-0.008	26.377	0.201	0.201	0.000	0.000	0.000	0.000
60	A	89	ILE	0	-0.009	0.008	27.196	-0.306	-0.306	0.000	0.000	0.000	0.000
61	A	90	ASN	0	0.020	0.004	24.987	-0.211	-0.211	0.000	0.000	0.000	0.000
62	A	91	ARG	1	0.831	0.910	27.470	9.964	9.964	0.000	0.000	0.000	0.000
63	A	92	PRO	0	0.018	0.001	30.265	0.019	0.019	0.000	0.000	0.000	0.000
64	A	93	ASN	0	-0.031	-0.020	33.449	-0.128	-0.128	0.000	0.000	0.000	0.000
65	A	94	GLY	0	-0.002	0.022	29.886	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	95	THR	0	-0.006	-0.008	25.839	0.134	0.134	0.000	0.000	0.000	0.000
67	A	96	ASP	-1	-0.816	-0.930	26.873	-11.679	-11.679	0.000	0.000	0.000	0.000
68	A	97	VAL	0	-0.048	-0.018	22.168	-0.429	-0.429	0.000	0.000	0.000	0.000
69	A	98	TYR	0	-0.026	-0.047	22.288	-0.709	-0.709	0.000	0.000	0.000	0.000
70	A	99	LYS	1	0.950	0.977	22.956	12.079	12.079	0.000	0.000	0.000	0.000
71	A	100	GLY	0	-0.039	-0.023	20.208	-0.338	-0.338	0.000	0.000	0.000	0.000
72	A	101	VAL	0	-0.023	0.006	18.156	-0.920	-0.920	0.000	0.000	0.000	0.000
73	A	102	LEU	0	-0.032	-0.008	12.443	0.302	0.302	0.000	0.000	0.000	0.000
74	A	103	LYS	1	0.901	0.948	17.002	13.861	13.861	0.000	0.000	0.000	0.000
75	A	104	ASP	-1	-0.800	-0.888	14.303	-21.742	-21.742	0.000	0.000	0.000	0.000
76	A	105	TYR	0	-0.016	-0.037	15.676	0.649	0.649	0.000	0.000	0.000	0.000
77	A	106	THR	0	0.047	0.019	20.168	0.072	0.072	0.000	0.000	0.000	0.000
78	A	107	GLY	0	0.042	0.020	23.545	0.067	0.067	0.000	0.000	0.000	0.000
79	A	108	GLU	-1	-0.849	-0.952	26.556	-10.482	-10.482	0.000	0.000	0.000	0.000
80	A	109	ASP	-1	-0.880	-0.928	22.853	-13.184	-13.184	0.000	0.000	0.000	0.000
81	A	110	VAL	0	-0.055	-0.013	22.018	-0.769	-0.769	0.000	0.000	0.000	0.000
82	A	111	THR	0	0.022	0.014	22.977	0.428	0.428	0.000	0.000	0.000	0.000
83	A	112	PRO	0	0.049	0.015	22.463	-0.789	-0.789	0.000	0.000	0.000	0.000
84	A	113	GLU	-1	-0.843	-0.931	22.116	-12.717	-12.717	0.000	0.000	0.000	0.000
85	A	114	ASN	0	-0.012	-0.025	20.333	-0.599	-0.599	0.000	0.000	0.000	0.000
86	A	115	PHE	0	0.029	0.017	16.199	-1.213	-1.213	0.000	0.000	0.000	0.000
87	A	116	LEU	0	-0.042	-0.030	17.110	-1.140	-1.140	0.000	0.000	0.000	0.000
88	A	117	ALA	0	-0.014	-0.005	17.582	-0.733	-0.733	0.000	0.000	0.000	0.000
89	A	118	VAL	0	0.015	0.010	12.923	-1.379	-1.379	0.000	0.000	0.000	0.000
90	A	119	LEU	0	-0.013	-0.017	13.142	-2.024	-2.024	0.000	0.000	0.000	0.000
91	A	120	ARG	1	0.883	0.944	13.089	14.871	14.871	0.000	0.000	0.000	0.000
92	A	121	GLY	0	-0.003	0.004	12.720	-0.610	-0.610	0.000	0.000	0.000	0.000
93	A	122	ASP	-1	-0.955	-0.986	13.415	-16.825	-16.825	0.000	0.000	0.000	0.000
94	A	123	ALA	0	0.005	-0.021	14.155	0.350	0.350	0.000	0.000	0.000	0.000
95	A	124	GLU	-1	-0.935	-0.963	16.111	-14.517	-14.517	0.000	0.000	0.000	0.000
96	A	125	ALA	0	-0.039	-0.013	19.703	0.708	0.708	0.000	0.000	0.000	0.000
97	A	126	VAL	0	-0.023	0.002	16.929	0.597	0.597	0.000	0.000	0.000	0.000
98	A	127	LYS	1	0.987	0.992	19.163	15.875	15.875	0.000	0.000	0.000	0.000
99	A	128	GLY	0	-0.081	-0.028	20.724	0.703	0.703	0.000	0.000	0.000	0.000
100	A	129	LYS	1	0.898	0.954	21.878	13.180	13.180	0.000	0.000	0.000	0.000
101	A	130	GLY	0	0.039	0.026	20.185	-0.819	-0.819	0.000	0.000	0.000	0.000
102	A	131	SER	0	-0.064	-0.050	15.490	0.062	0.062	0.000	0.000	0.000	0.000
103	A	132	GLY	0	0.018	0.019	16.236	-0.680	-0.680	0.000	0.000	0.000	0.000
104	A	133	LYS	1	0.803	0.924	10.177	24.657	24.657	0.000	0.000	0.000	0.000
105	A	134	VAL	0	-0.010	0.016	11.623	1.182	1.182	0.000	0.000	0.000	0.000
106	A	135	LEU	0	-0.027	-0.013	7.889	-3.391	-3.391	0.000	0.000	0.000	0.000
107	A	136	LYS	1	0.901	0.946	6.582	32.389	32.389	0.000	0.000	0.000	0.000
108	A	137	SER	0	-0.071	-0.058	4.586	-5.115	-4.990	-0.001	-0.016	-0.108	0.000
109	A	138	GLY	0	0.032	0.000	4.737	4.135	4.222	-0.001	-0.003	-0.082	0.000
110	A	139	PRO	0	0.007	-0.015	6.612	0.698	0.698	0.000	0.000	0.000	0.000
111	A	140	ARG	1	0.887	0.949	2.337	24.022	24.656	3.553	-1.939	-2.247	0.028
112	A	141	ASP	-1	-0.809	-0.876	1.893	-73.565	-74.271	11.607	-5.674	-5.227	-0.064
113	A	142	HIS	0	-0.077	-0.035	3.379	7.745	8.312	0.005	-0.158	-0.414	0.000
114	A	143	VAL	0	0.055	0.025	5.404	-3.420	-3.420	0.000	0.000	0.000	0.000
115	A	144	PHE	0	-0.032	-0.010	8.442	2.260	2.260	0.000	0.000	0.000	0.000
116	A	145	ILE	0	0.013	0.006	11.151	-0.633	-0.633	0.000	0.000	0.000	0.000
117	A	146	TYR	0	0.008	-0.014	14.019	0.798	0.798	0.000	0.000	0.000	0.000
118	A	147	PHE	0	0.016	0.012	16.903	-0.298	-0.298	0.000	0.000	0.000	0.000
119	A	148	THR	0	-0.047	-0.021	20.131	0.512	0.512	0.000	0.000	0.000	0.000
120	A	149	ASP	-1	-0.763	-0.927	23.306	-10.754	-10.754	0.000	0.000	0.000	0.000
121	A	150	HIS	0	-0.003	0.011	26.706	0.148	0.148	0.000	0.000	0.000	0.000
122	A	151	GLY	0	0.017	-0.018	28.202	-0.413	-0.413	0.000	0.000	0.000	0.000
123	A	152	ALA	0	0.013	0.020	29.900	0.358	0.358	0.000	0.000	0.000	0.000
124	A	153	THR	0	-0.032	-0.025	31.038	-0.196	-0.196	0.000	0.000	0.000	0.000
125	A	154	GLY	0	0.034	0.014	29.368	0.090	0.090	0.000	0.000	0.000	0.000
126	A	155	ILE	0	-0.019	-0.012	28.662	-0.181	-0.181	0.000	0.000	0.000	0.000
127	A	156	LEU	0	-0.036	-0.015	22.627	0.035	0.035	0.000	0.000	0.000	0.000
128	A	157	VAL	0	-0.029	-0.002	26.543	-0.079	-0.079	0.000	0.000	0.000	0.000
129	A	158	PHE	0	0.020	0.004	21.288	-0.545	-0.545	0.000	0.000	0.000	0.000
130	A	159	PRO	0	-0.018	-0.016	25.787	0.417	0.417	0.000	0.000	0.000	0.000
131	A	160	ASN	0	-0.040	-0.023	28.993	0.626	0.626	0.000	0.000	0.000	0.000
132	A	161	ASP	-1	-0.862	-0.907	28.415	-10.194	-10.194	0.000	0.000	0.000	0.000
133	A	162	ASP	-1	-0.831	-0.938	28.649	-9.854	-9.854	0.000	0.000	0.000	0.000
134	A	163	LEU	0	0.016	0.022	22.070	-0.132	-0.132	0.000	0.000	0.000	0.000
135	A	164	HIS	0	0.070	0.036	26.417	0.223	0.223	0.000	0.000	0.000	0.000
136	A	165	VAL	0	0.014	-0.012	25.457	-0.465	-0.465	0.000	0.000	0.000	0.000
137	A	166	LYS	1	0.923	0.969	25.121	9.512	9.512	0.000	0.000	0.000	0.000
138	A	167	ASP	-1	-0.835	-0.918	24.829	-11.666	-11.666	0.000	0.000	0.000	0.000
139	A	168	LEU	0	0.011	0.010	19.127	-0.710	-0.710	0.000	0.000	0.000	0.000
140	A	169	ASN	0	-0.044	-0.020	20.638	-0.807	-0.807	0.000	0.000	0.000	0.000
141	A	170	LYS	1	1.008	0.993	21.533	12.868	12.868	0.000	0.000	0.000	0.000
142	A	171	THR	0	-0.051	-0.028	17.081	-0.525	-0.525	0.000	0.000	0.000	0.000
143	A	172	ILE	0	0.033	0.011	16.562	-1.067	-1.067	0.000	0.000	0.000	0.000
144	A	173	ARG	1	0.853	0.908	16.804	12.682	12.682	0.000	0.000	0.000	0.000
145	A	174	TYR	0	-0.022	0.003	15.523	0.264	0.264	0.000	0.000	0.000	0.000
146	A	175	MET	0	0.024	0.002	11.576	-0.199	-0.199	0.000	0.000	0.000	0.000
147	A	176	TYR	0	-0.031	0.001	13.244	-1.244	-1.244	0.000	0.000	0.000	0.000
148	A	177	GLU	-1	-0.868	-0.929	14.951	-14.466	-14.466	0.000	0.000	0.000	0.000
149	A	178	HIS	1	0.835	0.932	14.385	18.151	18.151	0.000	0.000	0.000	0.000
150	A	179	LYS	1	0.902	0.954	11.328	17.298	17.298	0.000	0.000	0.000	0.000
151	A	180	MET	0	0.042	0.027	9.107	-1.080	-1.080	0.000	0.000	0.000	0.000
152	A	181	TYR	0	-0.025	0.020	7.322	-2.465	-2.465	0.000	0.000	0.000	0.000
153	A	182	GLN	0	-0.048	-0.010	6.579	1.141	1.141	0.000	0.000	0.000	0.000
154	A	183	LYS	1	0.873	0.918	7.630	21.168	21.168	0.000	0.000	0.000	0.000
155	A	184	MET	0	0.008	0.019	8.518	-2.423	-2.423	0.000	0.000	0.000	0.000
156	A	185	VAL	0	-0.026	-0.014	11.112	1.589	1.589	0.000	0.000	0.000	0.000
157	A	186	PHE	0	0.044	0.018	13.436	-0.693	-0.693	0.000	0.000	0.000	0.000
158	A	187	TYR	0	-0.047	-0.032	16.575	0.560	0.560	0.000	0.000	0.000	0.000
159	A	188	ILE	0	0.001	-0.002	18.967	-0.332	-0.332	0.000	0.000	0.000	0.000
160	A	189	GLU	-1	-0.781	-0.860	21.974	-10.441	-10.441	0.000	0.000	0.000	0.000
161	A	190	ALA	0	0.098	0.050	24.628	-0.056	-0.056	0.000	0.000	0.000	0.000
162	A	191	CYS	0	-0.107	0.001	27.535	0.201	0.201	0.000	0.000	0.000	0.000
163	A	192	GLU	-1	-0.800	-0.881	30.386	-8.828	-8.828	0.000	0.000	0.000	0.000
164	A	193	SER	0	-0.011	-0.043	25.719	-0.191	-0.191	0.000	0.000	0.000	0.000
165	A	194	GLY	0	-0.031	-0.024	26.315	-0.324	-0.324	0.000	0.000	0.000	0.000
166	A	195	SER	0	-0.047	-0.020	27.405	-0.111	-0.111	0.000	0.000	0.000	0.000
167	A	196	MET	0	0.013	0.028	24.190	0.122	0.122	0.000	0.000	0.000	0.000
168	A	197	MET	0	-0.013	-0.017	19.256	-0.472	-0.472	0.000	0.000	0.000	0.000
169	A	198	ASN	0	-0.042	-0.012	23.933	-0.286	-0.286	0.000	0.000	0.000	0.000
170	A	199	HIS	0	-0.001	-0.001	25.916	0.505	0.505	0.000	0.000	0.000	0.000
171	A	200	LEU	0	-0.079	-0.027	18.725	-0.158	-0.158	0.000	0.000	0.000	0.000
172	A	201	PRO	0	0.016	0.009	21.057	0.257	0.257	0.000	0.000	0.000	0.000
173	A	202	ASP	-1	-0.914	-0.966	20.741	-11.799	-11.799	0.000	0.000	0.000	0.000
174	A	203	ASP	-1	-0.896	-0.947	19.580	-12.686	-12.686	0.000	0.000	0.000	0.000
175	A	204	ILE	0	-0.007	-0.001	16.488	-0.384	-0.384	0.000	0.000	0.000	0.000
176	A	205	ASN	0	-0.050	-0.037	12.487	-0.483	-0.483	0.000	0.000	0.000	0.000
177	A	206	VAL	0	0.038	0.018	13.000	-1.161	-1.161	0.000	0.000	0.000	0.000
178	A	207	TYR	0	-0.028	-0.032	14.838	1.069	1.069	0.000	0.000	0.000	0.000
179	A	208	ALA	0	0.051	0.023	16.160	-0.699	-0.699	0.000	0.000	0.000	0.000
180	A	209	THR	0	-0.059	-0.027	18.831	0.792	0.792	0.000	0.000	0.000	0.000
181	A	210	THR	0	-0.011	-0.002	21.082	-0.433	-0.433	0.000	0.000	0.000	0.000
182	A	211	ALA	0	0.076	0.045	24.109	0.354	0.354	0.000	0.000	0.000	0.000
183	A	212	ALA	0	0.041	0.020	26.791	0.376	0.376	0.000	0.000	0.000	0.000
184	A	213	ASN	0	0.043	0.019	29.062	-0.227	-0.227	0.000	0.000	0.000	0.000
185	A	214	PRO	0	-0.018	-0.036	30.163	0.044	0.044	0.000	0.000	0.000	0.000
186	A	215	LYS	1	0.947	0.989	32.098	7.850	7.850	0.000	0.000	0.000	0.000
187	A	216	GLU	-1	-0.749	-0.835	33.167	-8.410	-8.410	0.000	0.000	0.000	0.000
188	A	217	SER	0	-0.010	-0.015	33.449	-0.176	-0.176	0.000	0.000	0.000	0.000
189	A	218	SER	0	0.034	0.032	29.427	0.158	0.158	0.000	0.000	0.000	0.000
190	A	219	TYR	0	0.021	-0.011	31.579	0.277	0.277	0.000	0.000	0.000	0.000
191	A	220	ALA	0	0.038	0.028	31.296	-0.322	-0.322	0.000	0.000	0.000	0.000
192	A	221	CYS	0	-0.036	-0.021	30.965	0.168	0.168	0.000	0.000	0.000	0.000
193	A	222	TYR	0	-0.048	-0.046	29.252	0.078	0.078	0.000	0.000	0.000	0.000
194	A	223	TYR	0	0.016	0.015	34.288	-0.127	-0.127	0.000	0.000	0.000	0.000
195	A	224	ASP	-1	-0.832	-0.930	35.415	-8.275	-8.275	0.000	0.000	0.000	0.000
196	A	225	GLU	-1	-0.954	-1.010	37.435	-7.028	-7.028	0.000	0.000	0.000	0.000
197	A	226	GLU	-1	-0.969	-0.964	38.676	-7.491	-7.491	0.000	0.000	0.000	0.000
198	A	227	ARG	1	0.921	0.970	33.581	8.900	8.900	0.000	0.000	0.000	0.000
199	A	228	GLY	0	-0.038	-0.005	37.948	-0.048	-0.048	0.000	0.000	0.000	0.000
200	A	229	THR	0	-0.009	-0.023	34.066	0.008	0.008	0.000	0.000	0.000	0.000
201	A	230	TYR	0	-0.068	-0.044	33.291	0.155	0.155	0.000	0.000	0.000	0.000
202	A	231	LEU	0	-0.029	-0.020	30.558	-0.202	-0.202	0.000	0.000	0.000	0.000
203	A	232	GLY	0	0.025	0.012	28.149	-0.429	-0.429	0.000	0.000	0.000	0.000
204	A	233	ASP	-1	-0.829	-0.915	26.829	-9.949	-9.949	0.000	0.000	0.000	0.000
205	A	234	TRP	0	0.005	-0.009	27.623	-0.289	-0.289	0.000	0.000	0.000	0.000
206	A	235	TYR	0	0.024	-0.002	21.593	-0.221	-0.221	0.000	0.000	0.000	0.000
207	A	236	SER	0	-0.013	-0.072	23.245	-0.490	-0.490	0.000	0.000	0.000	0.000
208	A	237	VAL	0	-0.004	0.003	23.366	-0.387	-0.387	0.000	0.000	0.000	0.000
209	A	238	ASN	0	-0.019	-0.014	25.202	-0.072	-0.072	0.000	0.000	0.000	0.000
210	A	239	TRP	0	-0.036	-0.010	16.684	-0.291	-0.291	0.000	0.000	0.000	0.000
211	A	240	MET	0	-0.053	-0.006	19.618	-0.568	-0.568	0.000	0.000	0.000	0.000
212	A	241	GLU	-1	-0.780	-0.890	21.216	-10.484	-10.484	0.000	0.000	0.000	0.000
213	A	242	ASP	-1	-0.787	-0.867	21.611	-11.924	-11.924	0.000	0.000	0.000	0.000
214	A	243	SER	0	-0.013	-0.031	16.958	0.116	0.116	0.000	0.000	0.000	0.000
215	A	244	ASP	-1	-0.788	-0.859	18.612	-13.739	-13.739	0.000	0.000	0.000	0.000
216	A	245	VAL	0	-0.021	-0.007	20.789	0.098	0.098	0.000	0.000	0.000	0.000
217	A	246	GLU	-1	-0.889	-0.931	20.181	-11.318	-11.318	0.000	0.000	0.000	0.000
218	A	247	ASP	-1	-0.817	-0.896	18.030	-14.103	-14.103	0.000	0.000	0.000	0.000
219	A	248	LEU	0	0.040	0.006	14.519	-0.034	-0.034	0.000	0.000	0.000	0.000
220	A	249	THR	0	-0.092	-0.058	13.234	-0.442	-0.442	0.000	0.000	0.000	0.000
221	A	250	LYS	1	0.881	0.937	15.358	12.632	12.632	0.000	0.000	0.000	0.000
222	A	251	GLH	0	-0.040	-0.039	18.245	0.113	0.113	0.000	0.000	0.000	0.000
223	A	252	THR	0	-0.035	-0.014	16.884	-0.787	-0.787	0.000	0.000	0.000	0.000
224	A	253	LEU	0	0.036	0.008	13.046	0.434	0.434	0.000	0.000	0.000	0.000
225	A	254	HIS	0	0.017	0.003	17.304	0.622	0.622	0.000	0.000	0.000	0.000
226	A	255	LYS	1	0.879	0.956	20.624	11.594	11.594	0.000	0.000	0.000	0.000
227	A	256	GLN	0	0.044	0.024	18.123	-0.196	-0.196	0.000	0.000	0.000	0.000
228	A	257	TYR	0	-0.028	-0.012	20.939	0.484	0.484	0.000	0.000	0.000	0.000
229	A	258	HIS	0	-0.013	-0.020	22.478	0.251	0.251	0.000	0.000	0.000	0.000
230	A	259	LEU	0	-0.019	0.022	24.598	0.433	0.433	0.000	0.000	0.000	0.000
231	A	260	VAL	0	0.058	0.031	22.777	0.339	0.339	0.000	0.000	0.000	0.000
232	A	261	LYS	1	0.849	0.942	25.985	9.803	9.803	0.000	0.000	0.000	0.000
233	A	262	SER	0	-0.081	-0.050	28.033	0.393	0.393	0.000	0.000	0.000	0.000
234	A	263	HIS	0	0.024	0.009	28.642	0.429	0.429	0.000	0.000	0.000	0.000
235	A	264	THR	0	-0.028	-0.029	28.477	0.096	0.096	0.000	0.000	0.000	0.000
236	A	265	ASN	0	-0.030	-0.017	31.130	-0.124	-0.124	0.000	0.000	0.000	0.000
237	A	266	THR	0	0.004	0.007	32.735	0.258	0.258	0.000	0.000	0.000	0.000
238	A	267	SER	0	-0.044	-0.023	30.758	0.122	0.122	0.000	0.000	0.000	0.000
239	A	268	HIS	1	0.769	0.851	31.653	8.272	8.272	0.000	0.000	0.000	0.000
240	A	269	VAL	0	0.073	0.052	25.407	-0.122	-0.122	0.000	0.000	0.000	0.000
241	A	270	MET	0	-0.077	-0.033	26.540	0.254	0.254	0.000	0.000	0.000	0.000
242	A	271	GLN	0	0.072	0.036	21.909	-0.663	-0.663	0.000	0.000	0.000	0.000
243	A	272	TYR	0	-0.028	-0.030	21.774	0.562	0.562	0.000	0.000	0.000	0.000
244	A	273	GLY	0	0.090	0.056	19.534	-0.533	-0.533	0.000	0.000	0.000	0.000
245	A	274	ASN	0	0.040	0.014	17.070	0.768	0.768	0.000	0.000	0.000	0.000
246	A	275	LYS	1	0.955	0.974	17.912	10.660	10.660	0.000	0.000	0.000	0.000
247	A	276	SER	0	0.034	0.066	18.251	0.178	0.178	0.000	0.000	0.000	0.000
248	A	277	ILE	0	-0.014	0.018	12.714	-0.298	-0.298	0.000	0.000	0.000	0.000
249	A	278	SER	0	-0.051	-0.049	14.803	-0.348	-0.348	0.000	0.000	0.000	0.000
250	A	279	THR	0	-0.022	-0.025	17.107	0.159	0.159	0.000	0.000	0.000	0.000
251	A	280	MET	0	-0.069	-0.021	8.932	0.009	0.009	0.000	0.000	0.000	0.000
252	A	281	LYS	1	0.942	0.970	12.741	14.312	14.312	0.000	0.000	0.000	0.000
253	A	282	VAL	0	0.045	0.027	12.192	-1.074	-1.074	0.000	0.000	0.000	0.000
254	A	283	MET	0	0.008	0.017	10.196	-0.805	-0.805	0.000	0.000	0.000	0.000
255	A	284	GLN	0	-0.076	-0.040	8.051	-0.478	-0.478	0.000	0.000	0.000	0.000
256	A	285	PHE	0	0.011	-0.005	7.209	-2.078	-2.078	0.000	0.000	0.000	0.000
257	A	286	GLN	0	0.042	0.036	9.319	-0.583	-0.583	0.000	0.000	0.000	0.000
258	A	287	GLY	0	0.084	0.027	9.066	0.770	0.770	0.000	0.000	0.000	0.000
259	A	288	MET	0	-0.059	0.008	5.703	-2.982	-2.982	0.000	0.000	0.000	0.000
260	A	289	LYS	1	0.935	0.959	3.567	31.855	32.494	0.007	-0.230	-0.416	0.001
261	A	290	HIS	0	-0.042	-0.036	6.758	0.145	0.145	0.000	0.000	0.000	0.000
262	A	291	ARG	1	0.927	0.981	10.097	19.343	19.343	0.000	0.000	0.000	0.000
263	A	292	ALA	0	0.020	0.015	11.696	0.343	0.343	0.000	0.000	0.000	0.000
264	A	293	SER	0	-0.007	-0.006	14.323	-0.811	-0.811	0.000	0.000	0.000	0.000
265	A	294	SER	0	-0.015	-0.013	15.606	0.223	0.223	0.000	0.000	0.000	0.000
266	A	295	PRO	0	0.025	0.031	17.814	-0.253	-0.253	0.000	0.000	0.000	0.000
267	A	296	ILE	0	-0.016	-0.014	20.774	0.044	0.044	0.000	0.000	0.000	0.000
268	A	297	SER	0	-0.030	-0.017	23.593	0.187	0.187	0.000	0.000	0.000	0.000
269	A	298	LEU	0	0.014	0.002	25.026	-0.054	-0.054	0.000	0.000	0.000	0.000
270	A	299	PRO	0	-0.001	0.012	28.741	0.206	0.206	0.000	0.000	0.000	0.000
271	A	300	PRO	0	0.040	0.026	32.074	-0.173	-0.173	0.000	0.000	0.000	0.000
272	A	301	VAL	0	0.025	0.008	32.965	0.066	0.066	0.000	0.000	0.000	0.000
273	A	302	THR	0	-0.024	-0.010	35.540	0.087	0.087	0.000	0.000	0.000	0.000
274	A	303	HIS	1	0.820	0.881	37.747	8.052	8.052	0.000	0.000	0.000	0.000
275	A	304	LEU	0	0.045	0.025	33.825	-0.173	-0.173	0.000	0.000	0.000	0.000
276	A	305	ASP	-1	-0.789	-0.873	35.903	-7.953	-7.953	0.000	0.000	0.000	0.000
277	A	306	LEU	0	0.025	0.022	34.285	-0.057	-0.057	0.000	0.000	0.000	0.000
278	A	307	THR	0	0.001	0.008	36.190	0.317	0.317	0.000	0.000	0.000	0.000
279	A	308	PRO	0	0.021	0.023	35.801	-0.305	-0.305	0.000	0.000	0.000	0.000
280	A	309	SER	0	0.056	0.021	32.470	0.151	0.151	0.000	0.000	0.000	0.000
281	A	310	PRO	0	0.022	0.003	34.756	0.023	0.023	0.000	0.000	0.000	0.000
282	A	311	ASP	-1	-0.887	-0.945	37.418	-7.215	-7.215	0.000	0.000	0.000	0.000
283	A	312	VAL	0	-0.029	0.018	34.719	0.177	0.177	0.000	0.000	0.000	0.000
284	A	313	PRO	0	0.039	0.024	37.339	0.136	0.136	0.000	0.000	0.000	0.000
285	A	314	LEU	0	0.028	0.001	39.637	0.151	0.151	0.000	0.000	0.000	0.000
286	A	315	THR	0	-0.052	-0.043	40.563	0.234	0.234	0.000	0.000	0.000	0.000
287	A	316	ILE	0	-0.005	0.004	36.902	0.135	0.135	0.000	0.000	0.000	0.000
288	A	317	LEU	0	-0.004	0.002	41.458	0.127	0.127	0.000	0.000	0.000	0.000
289	A	318	LYS	1	0.960	0.973	44.629	6.734	6.734	0.000	0.000	0.000	0.000
290	A	319	ARG	1	0.870	0.953	41.560	7.308	7.308	0.000	0.000	0.000	0.000
291	A	320	LYS	1	0.963	0.981	41.805	7.434	7.434	0.000	0.000	0.000	0.000
292	A	321	LEU	0	0.011	0.007	46.313	0.096	0.096	0.000	0.000	0.000	0.000
293	A	322	LEU	0	-0.036	-0.009	48.720	0.114	0.114	0.000	0.000	0.000	0.000
294	A	323	ARG	1	0.898	0.960	46.478	6.632	6.632	0.000	0.000	0.000	0.000
295	A	324	THR	0	0.002	0.006	49.405	0.117	0.117	0.000	0.000	0.000	0.000
296	A	325	ASN	0	0.003	-0.023	51.531	0.154	0.154	0.000	0.000	0.000	0.000
297	A	326	ASP	-1	-0.835	-0.885	53.680	-5.655	-5.655	0.000	0.000	0.000	0.000
298	A	327	VAL	0	0.019	0.006	54.795	-0.066	-0.066	0.000	0.000	0.000	0.000
299	A	328	LYS	1	0.961	0.985	53.368	5.832	5.832	0.000	0.000	0.000	0.000
300	A	329	GLU	-1	-0.894	-0.962	50.231	-6.333	-6.333	0.000	0.000	0.000	0.000
301	A	330	SER	0	-0.012	-0.013	51.049	-0.111	-0.111	0.000	0.000	0.000	0.000
302	A	331	GLN	0	-0.013	-0.021	52.683	-0.073	-0.073	0.000	0.000	0.000	0.000
303	A	332	ASN	0	-0.023	0.002	47.429	0.001	0.001	0.000	0.000	0.000	0.000
304	A	333	LEU	0	-0.004	-0.004	46.501	-0.115	-0.115	0.000	0.000	0.000	0.000
305	A	334	ILE	0	-0.034	-0.014	49.105	-0.068	-0.068	0.000	0.000	0.000	0.000
306	A	335	GLY	0	0.025	0.012	51.305	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	336	GLN	0	0.023	0.003	43.848	0.012	0.012	0.000	0.000	0.000	0.000
308	A	337	ILE	0	-0.020	-0.018	46.774	-0.106	-0.106	0.000	0.000	0.000	0.000
309	A	338	GLN	0	-0.018	-0.002	48.041	0.016	0.016	0.000	0.000	0.000	0.000
310	A	339	GLN	0	0.056	0.035	46.837	-0.045	-0.045	0.000	0.000	0.000	0.000
311	A	340	PHE	0	-0.013	-0.003	40.632	-0.050	-0.050	0.000	0.000	0.000	0.000
312	A	341	LEU	0	-0.061	-0.026	45.843	-0.035	-0.035	0.000	0.000	0.000	0.000
313	A	342	ASP	-1	-0.885	-0.940	48.808	-6.020	-6.020	0.000	0.000	0.000	0.000
314	A	343	ALA	0	-0.027	-0.019	44.818	0.022	0.022	0.000	0.000	0.000	0.000
315	A	344	ARG	1	0.901	0.928	41.348	7.199	7.199	0.000	0.000	0.000	0.000
316	A	345	HIS	0	0.051	0.033	46.541	-0.023	-0.023	0.000	0.000	0.000	0.000
317	A	346	VAL	0	-0.005	-0.004	47.622	0.064	0.064	0.000	0.000	0.000	0.000
318	A	347	ILE	0	0.002	0.019	42.566	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	348	GLU	-1	-0.893	-0.937	46.471	-6.548	-6.548	0.000	0.000	0.000	0.000
320	A	349	LYS	1	0.912	0.952	47.983	5.805	5.805	0.000	0.000	0.000	0.000
321	A	350	SER	0	-0.017	-0.018	47.716	0.092	0.092	0.000	0.000	0.000	0.000
322	A	351	VAL	0	0.043	0.023	44.345	0.043	0.043	0.000	0.000	0.000	0.000
323	A	352	HIS	0	0.010	0.002	47.315	0.067	0.067	0.000	0.000	0.000	0.000
324	A	353	LYS	1	0.914	0.962	50.272	5.833	5.833	0.000	0.000	0.000	0.000
325	A	354	ILE	0	0.002	-0.014	46.589	0.095	0.095	0.000	0.000	0.000	0.000
326	A	355	VAL	0	0.029	0.014	47.500	0.039	0.039	0.000	0.000	0.000	0.000
327	A	356	SER	0	-0.020	-0.001	50.024	0.105	0.105	0.000	0.000	0.000	0.000
328	A	357	LEU	0	-0.109	-0.044	52.600	0.113	0.113	0.000	0.000	0.000	0.000
329	A	358	LEU	0	-0.072	-0.019	47.949	0.091	0.091	0.000	0.000	0.000	0.000
330	A	359	ALA	0	-0.008	-0.011	51.034	0.051	0.051	0.000	0.000	0.000	0.000
331	A	360	GLY	0	-0.009	0.020	53.028	0.093	0.093	0.000	0.000	0.000	0.000
332	A	361	PHE	0	-0.006	-0.023	55.215	-0.073	-0.073	0.000	0.000	0.000	0.000
333	A	362	GLY	0	0.015	0.002	56.501	0.069	0.069	0.000	0.000	0.000	0.000
334	A	363	GLU	-1	-0.883	-0.951	53.911	-5.765	-5.765	0.000	0.000	0.000	0.000
335	A	364	THR	0	-0.050	-0.032	50.321	-0.095	-0.095	0.000	0.000	0.000	0.000
336	A	365	ALA	0	0.014	0.012	50.064	-0.136	-0.136	0.000	0.000	0.000	0.000
337	A	366	GLU	-1	-0.866	-0.945	50.032	-6.078	-6.078	0.000	0.000	0.000	0.000
338	A	367	ARG	1	0.946	0.989	46.834	6.008	6.008	0.000	0.000	0.000	0.000
339	A	368	HIS	0	-0.005	-0.001	45.611	-0.242	-0.242	0.000	0.000	0.000	0.000
340	A	369	LEU	0	-0.003	-0.001	44.888	-0.183	-0.183	0.000	0.000	0.000	0.000
341	A	370	SER	0	-0.005	0.030	45.264	-0.169	-0.169	0.000	0.000	0.000	0.000
342	A	371	GLU	-1	-0.935	-0.956	43.523	-6.673	-6.673	0.000	0.000	0.000	0.000
343	A	372	ARG	1	0.817	0.878	36.538	7.894	7.894	0.000	0.000	0.000	0.000
344	A	373	THR	0	-0.029	-0.015	39.102	-0.077	-0.077	0.000	0.000	0.000	0.000
345	A	374	MET	0	-0.039	-0.022	32.650	-0.089	-0.089	0.000	0.000	0.000	0.000
346	A	375	LEU	0	-0.032	-0.003	32.002	0.062	0.062	0.000	0.000	0.000	0.000
347	A	376	THR	0	-0.135	-0.093	33.507	-0.219	-0.219	0.000	0.000	0.000	0.000
348	A	377	ALA	0	0.015	0.003	35.010	-0.168	-0.168	0.000	0.000	0.000	0.000
349	A	378	HIS	0	-0.025	-0.041	30.637	-0.051	-0.051	0.000	0.000	0.000	0.000
350	A	379	ASP	-1	-0.870	-0.933	33.596	-9.304	-9.304	0.000	0.000	0.000	0.000
351	A	380	CYS	0	0.055	0.032	35.386	0.185	0.185	0.000	0.000	0.000	0.000
352	A	381	TYR	0	0.002	-0.011	33.157	0.140	0.140	0.000	0.000	0.000	0.000
353	A	382	GLN	0	-0.044	-0.027	30.166	-0.057	-0.057	0.000	0.000	0.000	0.000
354	A	383	GLU	-1	-0.895	-0.949	34.613	-8.135	-8.135	0.000	0.000	0.000	0.000
355	A	384	ALA	0	0.024	0.016	37.766	0.121	0.121	0.000	0.000	0.000	0.000
356	A	385	VAL	0	-0.011	-0.015	34.083	0.126	0.126	0.000	0.000	0.000	0.000
357	A	386	THR	0	0.002	0.002	35.094	-0.049	-0.049	0.000	0.000	0.000	0.000
358	A	387	HIS	0	-0.005	-0.015	37.011	-0.065	-0.065	0.000	0.000	0.000	0.000
359	A	388	PHE	0	0.006	-0.020	39.605	0.185	0.185	0.000	0.000	0.000	0.000
360	A	389	ARG	1	0.902	0.954	33.116	9.400	9.400	0.000	0.000	0.000	0.000
361	A	390	THR	0	-0.084	-0.042	38.326	0.146	0.146	0.000	0.000	0.000	0.000
362	A	391	HIS	1	0.871	0.938	40.670	7.395	7.395	0.000	0.000	0.000	0.000
363	A	392	CYS	0	-0.105	-0.029	43.079	0.258	0.258	0.000	0.000	0.000	0.000
364	A	393	PHE	0	0.014	-0.004	41.850	0.098	0.098	0.000	0.000	0.000	0.000
365	A	394	ASN	0	0.078	0.035	36.551	-0.332	-0.332	0.000	0.000	0.000	0.000
366	A	395	TRP	0	-0.039	-0.037	32.839	0.226	0.226	0.000	0.000	0.000	0.000
367	A	396	HIS	1	0.817	0.923	30.791	9.627	9.627	0.000	0.000	0.000	0.000
368	A	397	SER	0	0.002	0.027	34.694	-0.027	-0.027	0.000	0.000	0.000	0.000
369	A	398	VAL	0	0.057	0.008	36.939	0.111	0.111	0.000	0.000	0.000	0.000
370	A	399	THR	0	-0.025	-0.016	37.900	0.092	0.092	0.000	0.000	0.000	0.000
371	A	400	TYR	0	0.007	-0.008	40.104	0.206	0.206	0.000	0.000	0.000	0.000
372	A	401	GLU	-1	-0.810	-0.914	34.914	-8.792	-8.792	0.000	0.000	0.000	0.000
373	A	402	HIS	0	-0.103	-0.047	37.593	-0.258	-0.258	0.000	0.000	0.000	0.000
374	A	403	ALA	0	0.015	0.009	39.485	0.068	0.068	0.000	0.000	0.000	0.000
375	A	404	LEU	0	0.037	0.019	33.180	0.000	0.000	0.000	0.000	0.000	0.000
376	A	405	ARG	1	0.877	0.945	34.964	8.166	8.166	0.000	0.000	0.000	0.000
377	A	406	TYR	0	0.038	0.006	38.404	0.154	0.154	0.000	0.000	0.000	0.000
378	A	407	LEU	0	0.012	0.014	34.513	0.108	0.108	0.000	0.000	0.000	0.000
379	A	408	TYR	0	-0.083	-0.069	37.636	-0.074	-0.074	0.000	0.000	0.000	0.000
380	A	409	VAL	0	0.015	0.021	38.535	0.075	0.075	0.000	0.000	0.000	0.000
381	A	410	LEU	0	0.010	0.001	38.954	0.126	0.126	0.000	0.000	0.000	0.000
382	A	411	ALA	0	0.023	0.012	37.209	0.012	0.012	0.000	0.000	0.000	0.000
383	A	412	ASN	0	-0.026	-0.031	39.030	-0.071	-0.071	0.000	0.000	0.000	0.000
384	A	413	LEU	0	-0.064	-0.025	42.103	0.144	0.144	0.000	0.000	0.000	0.000
385	A	415	GLU	-1	-0.748	-0.819	37.730	-8.098	-8.098	0.000	0.000	0.000	0.000
386	A	416	ALA	0	-0.048	-0.027	41.596	0.124	0.124	0.000	0.000	0.000	0.000
387	A	417	PRO	0	-0.010	-0.005	44.859	0.022	0.022	0.000	0.000	0.000	0.000
388	A	418	TYR	0	-0.036	-0.010	45.331	0.251	0.251	0.000	0.000	0.000	0.000
389	A	419	PRO	0	-0.009	-0.014	45.108	-0.142	-0.142	0.000	0.000	0.000	0.000
390	A	420	ILE	0	0.104	0.035	41.176	0.128	0.128	0.000	0.000	0.000	0.000
391	A	421	ASP	-1	-0.806	-0.886	44.246	-6.828	-6.828	0.000	0.000	0.000	0.000
392	A	422	ARG	1	0.846	0.922	47.122	6.173	6.173	0.000	0.000	0.000	0.000
393	A	423	ILE	0	-0.028	-0.017	43.498	0.115	0.115	0.000	0.000	0.000	0.000
394	A	424	GLU	-1	-0.849	-0.937	42.387	-7.360	-7.360	0.000	0.000	0.000	0.000
395	A	425	MET	0	-0.003	0.009	46.240	0.165	0.165	0.000	0.000	0.000	0.000
396	A	426	ALA	0	-0.091	-0.061	49.209	0.138	0.138	0.000	0.000	0.000	0.000
397	A	427	MET	0	-0.004	0.006	42.217	0.064	0.064	0.000	0.000	0.000	0.000
398	A	428	ASP	-1	-0.828	-0.893	47.883	-6.651	-6.651	0.000	0.000	0.000	0.000
399	A	429	LYS	1	0.878	0.940	49.910	6.063	6.063	0.000	0.000	0.000	0.000
400	A	430	VAL	0	-0.124	-0.053	50.153	0.139	0.139	0.000	0.000	0.000	0.000
401	A	432	LEU	0	0.029	0.046	49.580	-0.036	-0.036	0.000	0.000	0.000	0.000
402	A	433	SER	0	-0.073	-0.042	49.723	0.115	0.115	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:LYS)