FMO DATABASE

FMODB ID: JL659

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	402
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7560758.091291
FMO2-HF: Nuclear repulsion	7396045.469834
FMO2-HF: Total energy	-164712.621457
FMO2-MP2: Total energy	-165185.445138

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.
-200.037	-198.369	48.202	-25.645	-24.227	-0.184

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 : 0.831 / q_NPA : 0.904

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	0.033	0.019	2.677	-9.535	-5.455	0.608	-1.685	-3.003	-0.005
4	A	33	VAL	0	-0.008	0.000	5.511	3.876	3.876	0.000	0.000	0.000	0.000
5	A	34	VAL	0	-0.010	0.005	9.189	-1.015	-1.015	0.000	0.000	0.000	0.000
6	A	35	ILE	0	-0.010	-0.009	12.246	1.233	1.233	0.000	0.000	0.000	0.000
7	A	36	VAL	0	-0.008	-0.005	15.488	-0.114	-0.114	0.000	0.000	0.000	0.000
8	A	37	ALA	0	-0.001	-0.005	18.863	0.496	0.496	0.000	0.000	0.000	0.000
9	A	38	GLY	0	-0.006	-0.007	22.375	-0.111	-0.111	0.000	0.000	0.000	0.000
10	A	39	SER	0	0.027	0.037	24.902	0.360	0.360	0.000	0.000	0.000	0.000
11	A	40	ASN	0	-0.050	-0.043	27.391	-0.247	-0.247	0.000	0.000	0.000	0.000
12	A	41	GLY	0	0.046	0.024	30.072	0.315	0.315	0.000	0.000	0.000	0.000
13	A	42	TRP	0	0.038	0.002	32.237	-0.395	-0.395	0.000	0.000	0.000	0.000
14	A	43	TYR	0	0.008	-0.011	34.041	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	44	ASN	0	-0.081	-0.043	30.285	0.064	0.064	0.000	0.000	0.000	0.000
16	A	45	TYR	0	0.017	0.020	29.413	-0.502	-0.502	0.000	0.000	0.000	0.000
17	A	46	ARG	1	0.805	0.881	28.213	9.573	9.573	0.000	0.000	0.000	0.000
18	A	47	HIS	1	0.917	0.992	25.282	10.920	10.920	0.000	0.000	0.000	0.000
19	A	48	GLN	0	0.002	-0.016	23.686	-0.895	-0.895	0.000	0.000	0.000	0.000
20	A	49	ALA	0	0.021	0.031	23.565	-0.597	-0.597	0.000	0.000	0.000	0.000
21	A	50	ASP	-1	-0.814	-0.923	22.812	-12.664	-12.664	0.000	0.000	0.000	0.000
22	A	51	ALA	0	-0.004	-0.005	19.597	-0.677	-0.677	0.000	0.000	0.000	0.000
23	A	52	CYS	0	-0.033	-0.009	18.650	-1.099	-1.099	0.000	0.000	0.000	0.000
24	A	53	HIS	1	0.809	0.872	19.375	13.058	13.058	0.000	0.000	0.000	0.000
25	A	54	ALA	0	0.024	0.000	16.621	-0.418	-0.418	0.000	0.000	0.000	0.000
26	A	55	TYR	0	-0.030	-0.044	12.121	-0.446	-0.446	0.000	0.000	0.000	0.000
27	A	56	GLN	0	-0.024	-0.023	15.006	-1.528	-1.528	0.000	0.000	0.000	0.000
28	A	57	ILE	0	-0.043	-0.003	14.863	-0.474	-0.474	0.000	0.000	0.000	0.000
29	A	58	ILE	0	-0.001	-0.007	10.733	-0.419	-0.419	0.000	0.000	0.000	0.000
30	A	59	HIS	0	-0.048	-0.006	11.531	-1.039	-1.039	0.000	0.000	0.000	0.000
31	A	60	ARG	1	0.844	0.918	13.005	15.264	15.264	0.000	0.000	0.000	0.000
32	A	61	ASN	0	-0.021	-0.026	11.868	0.806	0.806	0.000	0.000	0.000	0.000
33	A	62	GLY	0	-0.013	-0.013	10.275	-0.547	-0.547	0.000	0.000	0.000	0.000
34	A	63	ILE	0	-0.045	-0.003	6.016	-3.876	-3.876	0.000	0.000	0.000	0.000
35	A	64	PRO	0	0.025	0.024	3.995	3.194	3.353	-0.001	-0.019	-0.139	0.000
36	A	65	ASP	-1	-0.729	-0.870	6.424	-31.318	-31.318	0.000	0.000	0.000	0.000
37	A	66	GLU	-1	-0.956	-0.981	2.147	-111.166	-107.250	4.038	-4.222	-3.732	-0.059
38	A	67	GLN	0	-0.085	-0.052	1.803	-39.626	-40.322	12.804	-5.933	-6.176	-0.068
39	A	68	ILE	0	0.010	0.006	5.446	4.101	4.101	0.000	0.000	0.000	0.000
40	A	69	ILE	0	-0.008	0.003	9.149	0.475	0.475	0.000	0.000	0.000	0.000
41	A	70	VAL	0	-0.008	0.005	12.314	0.731	0.731	0.000	0.000	0.000	0.000
42	A	71	MET	0	-0.067	-0.025	15.608	0.161	0.161	0.000	0.000	0.000	0.000
43	A	72	MET	0	0.018	0.002	18.937	0.548	0.548	0.000	0.000	0.000	0.000
44	A	73	TYR	0	-0.018	-0.031	22.075	-0.120	-0.120	0.000	0.000	0.000	0.000
45	A	74	ASP	-1	-0.764	-0.843	23.379	-13.433	-13.433	0.000	0.000	0.000	0.000
46	A	75	ASP	-1	-0.743	-0.859	25.441	-10.904	-10.904	0.000	0.000	0.000	0.000
47	A	76	ILE	0	-0.022	-0.005	27.654	0.440	0.440	0.000	0.000	0.000	0.000
48	A	77	ALA	0	0.058	0.024	26.578	0.382	0.382	0.000	0.000	0.000	0.000
49	A	78	ASN	0	-0.041	-0.014	28.040	0.363	0.363	0.000	0.000	0.000	0.000
50	A	79	SER	0	0.014	0.015	31.190	0.318	0.318	0.000	0.000	0.000	0.000
51	A	80	GLU	-1	-0.957	-0.973	33.582	-8.185	-8.185	0.000	0.000	0.000	0.000
52	A	81	GLU	-1	-0.939	-0.977	36.472	-8.005	-8.005	0.000	0.000	0.000	0.000
53	A	82	ASN	0	-0.078	-0.040	31.281	0.222	0.222	0.000	0.000	0.000	0.000
54	A	83	PRO	0	0.008	0.013	35.350	0.013	0.013	0.000	0.000	0.000	0.000
55	A	84	THR	0	-0.066	-0.041	32.559	0.137	0.137	0.000	0.000	0.000	0.000
56	A	85	PRO	0	0.041	0.014	32.156	-0.385	-0.385	0.000	0.000	0.000	0.000
57	A	86	GLY	0	-0.008	-0.011	28.385	-0.065	-0.065	0.000	0.000	0.000	0.000
58	A	87	VAL	0	-0.077	-0.033	27.263	-0.510	-0.510	0.000	0.000	0.000	0.000
59	A	88	VAL	0	-0.020	-0.010	25.815	0.244	0.244	0.000	0.000	0.000	0.000
60	A	89	ILE	0	0.001	0.014	26.693	-0.375	-0.375	0.000	0.000	0.000	0.000
61	A	90	ASN	0	0.002	-0.018	24.970	-0.220	-0.220	0.000	0.000	0.000	0.000
62	A	91	ARG	1	0.810	0.877	27.465	10.621	10.621	0.000	0.000	0.000	0.000
63	A	92	PRO	0	0.016	-0.003	30.269	0.009	0.009	0.000	0.000	0.000	0.000
64	A	93	ASN	0	-0.033	-0.017	33.462	-0.109	-0.109	0.000	0.000	0.000	0.000
65	A	94	GLY	0	-0.002	0.019	29.925	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	95	THR	0	-0.004	-0.007	25.647	0.128	0.128	0.000	0.000	0.000	0.000
67	A	96	ASP	-1	-0.790	-0.918	25.255	-12.832	-12.832	0.000	0.000	0.000	0.000
68	A	97	VAL	0	-0.065	-0.029	22.089	-0.514	-0.514	0.000	0.000	0.000	0.000
69	A	98	TYR	0	-0.001	-0.035	21.678	-0.835	-0.835	0.000	0.000	0.000	0.000
70	A	99	LYS	1	0.950	0.973	21.446	13.148	13.148	0.000	0.000	0.000	0.000
71	A	100	GLY	0	-0.038	-0.018	18.359	-0.423	-0.423	0.000	0.000	0.000	0.000
72	A	101	VAL	0	-0.033	-0.001	16.533	-1.235	-1.235	0.000	0.000	0.000	0.000
73	A	102	LEU	0	-0.025	-0.006	10.776	0.345	0.345	0.000	0.000	0.000	0.000
74	A	103	LYS	1	0.840	0.892	15.506	15.268	15.268	0.000	0.000	0.000	0.000
75	A	104	ASP	-1	-0.786	-0.854	13.061	-25.152	-25.152	0.000	0.000	0.000	0.000
76	A	105	TYR	0	-0.012	-0.031	14.783	0.925	0.925	0.000	0.000	0.000	0.000
77	A	106	THR	0	0.034	0.007	19.177	0.088	0.088	0.000	0.000	0.000	0.000
78	A	107	GLY	0	0.037	0.023	22.581	0.115	0.115	0.000	0.000	0.000	0.000
79	A	108	GLU	-1	-0.809	-0.897	25.987	-11.095	-11.095	0.000	0.000	0.000	0.000
80	A	109	ASP	-1	-0.809	-0.893	21.716	-14.212	-14.212	0.000	0.000	0.000	0.000
81	A	110	VAL	0	-0.074	-0.025	21.736	-0.786	-0.786	0.000	0.000	0.000	0.000
82	A	111	THR	0	-0.013	-0.023	22.809	0.365	0.365	0.000	0.000	0.000	0.000
83	A	112	PRO	0	0.044	0.014	22.297	-0.842	-0.842	0.000	0.000	0.000	0.000
84	A	113	GLU	-1	-0.818	-0.901	21.921	-13.190	-13.190	0.000	0.000	0.000	0.000
85	A	114	ASN	0	0.016	0.011	19.843	-0.410	-0.410	0.000	0.000	0.000	0.000
86	A	115	PHE	0	0.040	0.019	16.032	-1.261	-1.261	0.000	0.000	0.000	0.000
87	A	116	LEU	0	-0.034	-0.025	16.915	-1.120	-1.120	0.000	0.000	0.000	0.000
88	A	117	ALA	0	-0.010	-0.003	17.547	-0.607	-0.607	0.000	0.000	0.000	0.000
89	A	118	VAL	0	0.019	0.010	12.769	-1.325	-1.325	0.000	0.000	0.000	0.000
90	A	119	LEU	0	-0.012	-0.015	12.962	-2.049	-2.049	0.000	0.000	0.000	0.000
91	A	120	ARG	1	0.835	0.909	13.259	15.181	15.181	0.000	0.000	0.000	0.000
92	A	121	GLY	0	-0.010	-0.001	12.651	-0.359	-0.359	0.000	0.000	0.000	0.000
93	A	122	ASP	-1	-0.900	-0.952	13.279	-16.462	-16.462	0.000	0.000	0.000	0.000
94	A	123	ALA	0	0.030	-0.008	13.678	0.205	0.205	0.000	0.000	0.000	0.000
95	A	124	GLU	-1	-0.805	-0.892	15.539	-14.974	-14.974	0.000	0.000	0.000	0.000
96	A	125	ALA	0	-0.036	-0.007	19.217	0.654	0.654	0.000	0.000	0.000	0.000
97	A	126	VAL	0	-0.022	-0.006	15.949	0.516	0.516	0.000	0.000	0.000	0.000
98	A	127	LYS	1	0.833	0.910	18.538	15.178	15.178	0.000	0.000	0.000	0.000
99	A	128	GLY	0	-0.066	-0.024	19.799	0.739	0.739	0.000	0.000	0.000	0.000
100	A	129	LYS	1	0.833	0.913	20.706	14.089	14.089	0.000	0.000	0.000	0.000
101	A	130	GLY	0	0.025	0.010	18.926	-0.928	-0.928	0.000	0.000	0.000	0.000
102	A	131	SER	0	-0.065	-0.061	13.927	0.265	0.265	0.000	0.000	0.000	0.000
103	A	132	GLY	0	0.028	0.025	14.979	-0.725	-0.725	0.000	0.000	0.000	0.000
104	A	133	LYS	1	0.765	0.896	9.187	29.034	29.034	0.000	0.000	0.000	0.000
105	A	134	VAL	0	-0.026	0.002	10.594	1.551	1.551	0.000	0.000	0.000	0.000
106	A	135	LEU	0	-0.029	-0.007	7.673	-4.099	-4.099	0.000	0.000	0.000	0.000
107	A	136	LYS	1	0.898	0.943	6.326	31.951	31.951	0.000	0.000	0.000	0.000
108	A	137	SER	0	-0.037	-0.018	4.697	-3.541	-3.414	-0.001	-0.015	-0.110	0.000
109	A	138	GLY	0	0.042	0.019	4.798	4.317	4.384	-0.001	-0.002	-0.064	0.000
110	A	139	PRO	0	0.017	-0.010	6.577	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	140	ARG	1	0.867	0.923	1.827	17.648	13.100	14.440	-5.907	-3.985	0.030
112	A	141	ASP	-1	-0.791	-0.873	1.795	-68.147	-70.580	16.309	-7.571	-6.306	-0.083
113	A	142	HIS	0	-0.064	-0.029	3.379	7.747	8.334	0.005	-0.178	-0.414	0.000
114	A	143	VAL	0	0.051	0.021	5.401	-4.070	-4.070	0.000	0.000	0.000	0.000
115	A	144	PHE	0	-0.032	-0.008	8.440	2.630	2.630	0.000	0.000	0.000	0.000
116	A	145	ILE	0	0.010	0.005	10.988	-0.918	-0.918	0.000	0.000	0.000	0.000
117	A	146	TYR	0	0.007	-0.019	13.847	0.945	0.945	0.000	0.000	0.000	0.000
118	A	147	PHE	0	0.030	0.017	16.765	-0.381	-0.381	0.000	0.000	0.000	0.000
119	A	148	THR	0	-0.030	-0.015	19.984	0.614	0.614	0.000	0.000	0.000	0.000
120	A	149	ASP	-1	-0.737	-0.915	23.180	-11.371	-11.371	0.000	0.000	0.000	0.000
121	A	150	HIS	0	-0.026	-0.012	26.573	0.180	0.180	0.000	0.000	0.000	0.000
122	A	151	GLY	0	0.025	-0.014	28.039	-0.443	-0.443	0.000	0.000	0.000	0.000
123	A	152	ALA	0	-0.027	0.001	29.724	0.386	0.386	0.000	0.000	0.000	0.000
124	A	153	THR	0	0.006	-0.014	30.838	-0.207	-0.207	0.000	0.000	0.000	0.000
125	A	154	GLY	0	0.040	0.031	29.168	0.105	0.105	0.000	0.000	0.000	0.000
126	A	155	ILE	0	-0.017	-0.009	28.482	-0.181	-0.181	0.000	0.000	0.000	0.000
127	A	156	LEU	0	-0.038	-0.014	22.485	0.030	0.030	0.000	0.000	0.000	0.000
128	A	157	VAL	0	-0.023	0.003	26.353	-0.078	-0.078	0.000	0.000	0.000	0.000
129	A	158	PHE	0	0.010	-0.004	21.024	-0.597	-0.597	0.000	0.000	0.000	0.000
130	A	159	PRO	0	0.001	-0.006	25.675	0.453	0.453	0.000	0.000	0.000	0.000
131	A	160	ASN	0	-0.041	-0.038	28.849	0.632	0.632	0.000	0.000	0.000	0.000
132	A	161	ASP	-1	-0.812	-0.867	28.500	-10.227	-10.227	0.000	0.000	0.000	0.000
133	A	162	ASP	-1	-0.791	-0.888	28.456	-10.232	-10.232	0.000	0.000	0.000	0.000
134	A	163	LEU	0	0.015	0.025	21.774	-0.093	-0.093	0.000	0.000	0.000	0.000
135	A	164	HIS	0	0.078	0.039	26.212	0.219	0.219	0.000	0.000	0.000	0.000
136	A	165	VAL	0	0.003	-0.018	25.427	-0.466	-0.466	0.000	0.000	0.000	0.000
137	A	166	LYS	1	0.850	0.924	25.151	9.431	9.431	0.000	0.000	0.000	0.000
138	A	167	ASP	-1	-0.795	-0.889	24.867	-11.875	-11.875	0.000	0.000	0.000	0.000
139	A	168	LEU	0	0.030	0.023	18.846	-0.654	-0.654	0.000	0.000	0.000	0.000
140	A	169	ASN	0	-0.043	-0.021	20.762	-0.667	-0.667	0.000	0.000	0.000	0.000
141	A	170	LYS	1	0.893	0.927	21.706	12.169	12.169	0.000	0.000	0.000	0.000
142	A	171	THR	0	-0.030	-0.019	17.242	-0.427	-0.427	0.000	0.000	0.000	0.000
143	A	172	ILE	0	0.026	0.009	16.620	-0.977	-0.977	0.000	0.000	0.000	0.000
144	A	173	ARG	1	0.857	0.912	16.899	12.263	12.263	0.000	0.000	0.000	0.000
145	A	174	TYR	0	-0.004	0.009	15.391	0.294	0.294	0.000	0.000	0.000	0.000
146	A	175	MET	0	0.021	0.001	11.691	-0.060	-0.060	0.000	0.000	0.000	0.000
147	A	176	TYR	0	-0.039	0.000	13.389	-0.976	-0.976	0.000	0.000	0.000	0.000
148	A	177	GLU	-1	-0.864	-0.938	14.913	-13.798	-13.798	0.000	0.000	0.000	0.000
149	A	178	HIS	1	0.847	0.937	14.547	17.471	17.471	0.000	0.000	0.000	0.000
150	A	179	LYS	1	0.859	0.937	11.417	16.099	16.099	0.000	0.000	0.000	0.000
151	A	180	MET	0	0.034	0.027	9.235	-0.567	-0.567	0.000	0.000	0.000	0.000
152	A	181	TYR	0	-0.018	-0.002	7.352	-2.680	-2.680	0.000	0.000	0.000	0.000
153	A	182	GLN	0	-0.065	-0.016	6.589	2.581	2.581	0.000	0.000	0.000	0.000
154	A	183	LYS	1	0.867	0.921	7.647	19.862	19.862	0.000	0.000	0.000	0.000
155	A	184	MET	0	0.011	0.015	8.523	-2.498	-2.498	0.000	0.000	0.000	0.000
156	A	185	VAL	0	-0.031	-0.014	11.114	1.676	1.676	0.000	0.000	0.000	0.000
157	A	186	PHE	0	0.053	0.019	13.427	-0.873	-0.873	0.000	0.000	0.000	0.000
158	A	187	TYR	0	-0.061	-0.044	16.566	0.726	0.726	0.000	0.000	0.000	0.000
159	A	188	ILE	0	-0.005	-0.003	18.909	-0.414	-0.414	0.000	0.000	0.000	0.000
160	A	189	GLU	-1	-0.801	-0.891	21.811	-10.923	-10.923	0.000	0.000	0.000	0.000
161	A	190	ALA	0	0.080	0.042	24.488	-0.080	-0.080	0.000	0.000	0.000	0.000
162	A	191	CYS	0	-0.086	0.000	27.379	0.332	0.332	0.000	0.000	0.000	0.000
163	A	192	GLU	-1	-0.727	-0.817	30.208	-8.928	-8.928	0.000	0.000	0.000	0.000
164	A	193	SER	0	0.014	0.001	25.722	-0.230	-0.230	0.000	0.000	0.000	0.000
165	A	194	GLY	0	-0.030	-0.023	26.310	-0.322	-0.322	0.000	0.000	0.000	0.000
166	A	195	SER	0	-0.040	-0.022	27.403	-0.091	-0.091	0.000	0.000	0.000	0.000
167	A	196	MET	0	0.005	0.023	23.942	0.148	0.148	0.000	0.000	0.000	0.000
168	A	197	MET	0	-0.024	-0.023	19.413	-0.487	-0.487	0.000	0.000	0.000	0.000
169	A	198	ASN	0	-0.047	-0.021	23.934	-0.228	-0.228	0.000	0.000	0.000	0.000
170	A	199	HIS	0	0.018	0.009	25.932	0.548	0.548	0.000	0.000	0.000	0.000
171	A	200	LEU	0	-0.068	-0.021	18.718	-0.125	-0.125	0.000	0.000	0.000	0.000
172	A	201	PRO	0	0.018	0.010	21.241	0.235	0.235	0.000	0.000	0.000	0.000
173	A	202	ASP	-1	-0.909	-0.963	20.752	-11.557	-11.557	0.000	0.000	0.000	0.000
174	A	203	ASP	-1	-0.892	-0.940	19.648	-12.427	-12.427	0.000	0.000	0.000	0.000
175	A	204	ILE	0	0.030	0.009	16.769	-0.300	-0.300	0.000	0.000	0.000	0.000
176	A	205	ASN	0	-0.049	-0.036	12.484	-0.904	-0.904	0.000	0.000	0.000	0.000
177	A	206	VAL	0	0.043	0.025	13.010	-1.143	-1.143	0.000	0.000	0.000	0.000
178	A	207	TYR	0	-0.016	-0.012	14.830	1.252	1.252	0.000	0.000	0.000	0.000
179	A	208	ALA	0	0.051	0.024	16.153	-0.783	-0.783	0.000	0.000	0.000	0.000
180	A	209	THR	0	-0.066	-0.033	18.823	0.818	0.818	0.000	0.000	0.000	0.000
181	A	210	THR	0	0.001	0.006	21.068	-0.488	-0.488	0.000	0.000	0.000	0.000
182	A	211	ALA	0	0.067	0.045	24.095	0.381	0.381	0.000	0.000	0.000	0.000
183	A	212	ALA	0	0.020	0.010	26.773	0.397	0.397	0.000	0.000	0.000	0.000
184	A	213	ASN	0	0.019	-0.007	29.051	-0.163	-0.163	0.000	0.000	0.000	0.000
185	A	214	PRO	0	-0.010	-0.022	30.334	0.005	0.005	0.000	0.000	0.000	0.000
186	A	215	LYS	1	0.960	0.990	32.092	7.918	7.918	0.000	0.000	0.000	0.000
187	A	216	GLU	-1	-0.748	-0.831	33.059	-8.697	-8.697	0.000	0.000	0.000	0.000
188	A	217	SER	0	0.031	0.002	33.295	-0.102	-0.102	0.000	0.000	0.000	0.000
189	A	218	SER	0	0.010	0.000	29.216	0.193	0.193	0.000	0.000	0.000	0.000
190	A	219	TYR	0	-0.005	-0.021	31.476	0.271	0.271	0.000	0.000	0.000	0.000
191	A	220	ALA	0	0.057	0.042	31.197	-0.344	-0.344	0.000	0.000	0.000	0.000
192	A	221	CYS	0	-0.058	-0.040	30.957	0.188	0.188	0.000	0.000	0.000	0.000
193	A	222	TYR	0	-0.055	-0.057	29.149	0.080	0.080	0.000	0.000	0.000	0.000
194	A	223	TYR	0	0.020	0.019	34.253	-0.158	-0.158	0.000	0.000	0.000	0.000
195	A	224	ASP	-1	-0.790	-0.901	35.417	-8.866	-8.866	0.000	0.000	0.000	0.000
196	A	225	GLU	-1	-0.824	-0.922	37.420	-7.318	-7.318	0.000	0.000	0.000	0.000
197	A	226	GLU	-1	-0.973	-0.960	38.436	-7.852	-7.852	0.000	0.000	0.000	0.000
198	A	227	ARG	1	0.882	0.936	33.438	9.480	9.480	0.000	0.000	0.000	0.000
199	A	228	GLY	0	-0.045	-0.009	37.797	-0.045	-0.045	0.000	0.000	0.000	0.000
200	A	229	THR	0	-0.023	-0.026	33.790	0.030	0.030	0.000	0.000	0.000	0.000
201	A	230	TYR	0	-0.056	-0.042	33.266	0.140	0.140	0.000	0.000	0.000	0.000
202	A	231	LEU	0	-0.028	-0.015	30.496	-0.225	-0.225	0.000	0.000	0.000	0.000
203	A	232	GLY	0	0.026	0.009	28.095	-0.501	-0.501	0.000	0.000	0.000	0.000
204	A	233	ASP	-1	-0.770	-0.880	27.013	-10.222	-10.222	0.000	0.000	0.000	0.000
205	A	234	TRP	0	0.009	-0.003	27.551	-0.331	-0.331	0.000	0.000	0.000	0.000
206	A	235	TYR	0	0.032	0.006	21.207	-0.180	-0.180	0.000	0.000	0.000	0.000
207	A	236	SER	0	0.003	-0.041	23.155	-0.574	-0.574	0.000	0.000	0.000	0.000
208	A	237	VAL	0	0.004	0.003	23.324	-0.439	-0.439	0.000	0.000	0.000	0.000
209	A	238	ASN	0	-0.014	-0.013	25.208	-0.093	-0.093	0.000	0.000	0.000	0.000
210	A	239	TRP	0	-0.023	-0.008	16.600	-0.289	-0.289	0.000	0.000	0.000	0.000
211	A	240	MET	0	-0.049	-0.001	19.675	-0.622	-0.622	0.000	0.000	0.000	0.000
212	A	241	GLU	-1	-0.753	-0.852	21.223	-11.178	-11.178	0.000	0.000	0.000	0.000
213	A	242	ASP	-1	-0.785	-0.841	21.523	-12.486	-12.486	0.000	0.000	0.000	0.000
214	A	243	SER	0	-0.001	-0.040	16.799	0.190	0.190	0.000	0.000	0.000	0.000
215	A	244	ASP	-1	-0.773	-0.848	18.614	-14.904	-14.904	0.000	0.000	0.000	0.000
216	A	245	VAL	0	-0.032	-0.010	20.794	0.097	0.097	0.000	0.000	0.000	0.000
217	A	246	GLU	-1	-0.779	-0.855	20.175	-11.685	-11.685	0.000	0.000	0.000	0.000
218	A	247	ASP	-1	-0.757	-0.844	17.782	-14.899	-14.899	0.000	0.000	0.000	0.000
219	A	248	LEU	0	0.050	0.013	14.534	0.104	0.104	0.000	0.000	0.000	0.000
220	A	249	THR	0	-0.089	-0.069	13.413	-0.281	-0.281	0.000	0.000	0.000	0.000
221	A	250	LYS	1	0.791	0.881	15.343	13.804	13.804	0.000	0.000	0.000	0.000
222	A	251	GLH	0	-0.064	-0.060	18.061	0.143	0.143	0.000	0.000	0.000	0.000
223	A	252	THR	0	-0.037	-0.020	16.847	-0.772	-0.772	0.000	0.000	0.000	0.000
224	A	253	LEU	0	0.039	0.012	12.961	0.415	0.415	0.000	0.000	0.000	0.000
225	A	254	HIS	0	0.001	0.000	17.276	0.620	0.620	0.000	0.000	0.000	0.000
226	A	255	LYS	1	0.778	0.882	20.608	12.034	12.034	0.000	0.000	0.000	0.000
227	A	256	GLN	0	0.060	0.035	18.126	-0.261	-0.261	0.000	0.000	0.000	0.000
228	A	257	TYR	0	-0.029	-0.025	20.921	0.456	0.456	0.000	0.000	0.000	0.000
229	A	258	HIS	0	-0.006	-0.016	22.452	0.231	0.231	0.000	0.000	0.000	0.000
230	A	259	LEU	0	-0.027	0.010	24.552	0.427	0.427	0.000	0.000	0.000	0.000
231	A	260	VAL	0	0.050	0.029	22.761	0.341	0.341	0.000	0.000	0.000	0.000
232	A	261	LYS	1	0.837	0.924	25.955	10.110	10.110	0.000	0.000	0.000	0.000
233	A	262	SER	0	-0.073	-0.042	28.007	0.421	0.421	0.000	0.000	0.000	0.000
234	A	263	HIS	0	0.015	0.009	28.439	0.468	0.468	0.000	0.000	0.000	0.000
235	A	264	THR	0	-0.038	-0.026	28.449	0.090	0.090	0.000	0.000	0.000	0.000
236	A	265	ASN	0	-0.030	-0.021	31.102	-0.119	-0.119	0.000	0.000	0.000	0.000
237	A	266	THR	0	-0.009	0.000	32.590	0.262	0.262	0.000	0.000	0.000	0.000
238	A	267	SER	0	-0.035	-0.012	30.700	0.135	0.135	0.000	0.000	0.000	0.000
239	A	268	HIS	1	0.795	0.864	31.635	8.457	8.457	0.000	0.000	0.000	0.000
240	A	269	VAL	0	0.063	0.052	25.302	-0.126	-0.126	0.000	0.000	0.000	0.000
241	A	270	MET	0	-0.057	-0.012	26.524	0.287	0.287	0.000	0.000	0.000	0.000
242	A	271	GLN	0	0.025	-0.008	21.907	-0.468	-0.468	0.000	0.000	0.000	0.000
243	A	272	TYR	0	-0.006	-0.009	21.760	0.537	0.537	0.000	0.000	0.000	0.000
244	A	273	GLY	0	0.079	0.050	19.536	-0.551	-0.551	0.000	0.000	0.000	0.000
245	A	274	ASN	0	0.016	0.000	17.088	0.524	0.524	0.000	0.000	0.000	0.000
246	A	275	LYS	1	0.957	0.977	17.909	10.834	10.834	0.000	0.000	0.000	0.000
247	A	276	SER	0	0.025	0.028	17.983	0.178	0.178	0.000	0.000	0.000	0.000
248	A	277	ILE	0	-0.022	0.014	12.670	-0.248	-0.248	0.000	0.000	0.000	0.000
249	A	278	SER	0	-0.019	-0.012	14.787	-0.377	-0.377	0.000	0.000	0.000	0.000
250	A	279	THR	0	-0.019	-0.018	17.086	0.104	0.104	0.000	0.000	0.000	0.000
251	A	280	MET	0	-0.069	-0.029	8.968	0.142	0.142	0.000	0.000	0.000	0.000
252	A	281	LYS	1	0.921	0.961	12.699	14.251	14.251	0.000	0.000	0.000	0.000
253	A	282	VAL	0	0.055	0.029	12.158	-1.098	-1.098	0.000	0.000	0.000	0.000
254	A	283	MET	0	0.005	0.014	10.190	-0.906	-0.906	0.000	0.000	0.000	0.000
255	A	284	GLN	0	-0.071	-0.032	8.036	-0.794	-0.794	0.000	0.000	0.000	0.000
256	A	285	PHE	0	0.006	-0.009	7.175	-1.925	-1.925	0.000	0.000	0.000	0.000
257	A	286	GLN	0	0.034	0.042	9.286	-0.898	-0.898	0.000	0.000	0.000	0.000
258	A	287	GLY	0	0.090	0.032	9.061	0.592	0.592	0.000	0.000	0.000	0.000
259	A	288	MET	0	-0.048	0.006	5.662	-3.480	-3.480	0.000	0.000	0.000	0.000
260	A	289	LYS	1	0.947	0.967	3.915	29.860	30.269	0.001	-0.113	-0.298	0.001
261	A	290	HIS	0	-0.036	-0.034	6.743	-0.624	-0.624	0.000	0.000	0.000	0.000
262	A	291	ARG	1	0.899	0.952	9.940	21.286	21.286	0.000	0.000	0.000	0.000
263	A	292	ALA	0	0.023	0.020	11.688	0.478	0.478	0.000	0.000	0.000	0.000
264	A	293	SER	0	0.020	0.012	14.321	-1.237	-1.237	0.000	0.000	0.000	0.000
265	A	294	SER	0	-0.016	-0.010	15.603	0.320	0.320	0.000	0.000	0.000	0.000
266	A	295	PRO	0	0.003	0.019	17.818	-0.331	-0.331	0.000	0.000	0.000	0.000
267	A	296	ILE	0	-0.018	-0.013	20.777	0.017	0.017	0.000	0.000	0.000	0.000
268	A	297	SER	0	-0.026	-0.016	23.600	0.238	0.238	0.000	0.000	0.000	0.000
269	A	298	LEU	0	0.010	0.002	24.954	-0.088	-0.088	0.000	0.000	0.000	0.000
270	A	299	PRO	0	0.004	0.012	28.748	0.253	0.253	0.000	0.000	0.000	0.000
271	A	300	PRO	0	0.037	0.026	32.082	-0.193	-0.193	0.000	0.000	0.000	0.000
272	A	301	VAL	0	0.024	0.010	32.800	0.065	0.065	0.000	0.000	0.000	0.000
273	A	302	THR	0	-0.021	-0.013	35.548	0.103	0.103	0.000	0.000	0.000	0.000
274	A	303	HIS	1	0.834	0.897	37.855	8.442	8.442	0.000	0.000	0.000	0.000
275	A	304	LEU	0	0.044	0.028	33.793	-0.191	-0.191	0.000	0.000	0.000	0.000
276	A	305	ASP	-1	-0.756	-0.860	35.852	-8.343	-8.343	0.000	0.000	0.000	0.000
277	A	306	LEU	0	0.025	0.028	34.162	-0.067	-0.067	0.000	0.000	0.000	0.000
278	A	307	THR	0	0.004	0.010	36.101	0.349	0.349	0.000	0.000	0.000	0.000
279	A	308	PRO	0	0.029	0.022	35.699	-0.316	-0.316	0.000	0.000	0.000	0.000
280	A	309	SER	0	0.051	0.029	32.622	0.057	0.057	0.000	0.000	0.000	0.000
281	A	310	PRO	0	0.014	0.006	34.635	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	311	ASP	-1	-0.876	-0.940	37.285	-7.476	-7.476	0.000	0.000	0.000	0.000
283	A	312	VAL	0	-0.018	0.015	34.661	0.187	0.187	0.000	0.000	0.000	0.000
284	A	313	PRO	0	0.040	0.028	37.208	0.136	0.136	0.000	0.000	0.000	0.000
285	A	314	LEU	0	0.031	0.005	39.540	0.160	0.160	0.000	0.000	0.000	0.000
286	A	315	THR	0	-0.060	-0.039	40.529	0.254	0.254	0.000	0.000	0.000	0.000
287	A	316	ILE	0	-0.009	0.005	36.803	0.138	0.138	0.000	0.000	0.000	0.000
288	A	317	LEU	0	0.003	0.004	41.389	0.138	0.138	0.000	0.000	0.000	0.000
289	A	318	LYS	1	0.956	0.973	44.558	7.052	7.052	0.000	0.000	0.000	0.000
290	A	319	ARG	1	0.805	0.895	41.252	7.720	7.720	0.000	0.000	0.000	0.000
291	A	320	LYS	1	0.953	0.984	41.058	7.925	7.925	0.000	0.000	0.000	0.000
292	A	321	LEU	0	0.005	0.004	46.268	0.110	0.110	0.000	0.000	0.000	0.000
293	A	322	LEU	0	-0.045	-0.011	48.593	0.127	0.127	0.000	0.000	0.000	0.000
294	A	323	ARG	1	0.819	0.899	45.724	7.010	7.010	0.000	0.000	0.000	0.000
295	A	324	THR	0	0.001	-0.019	49.374	0.127	0.127	0.000	0.000	0.000	0.000
296	A	325	ASN	0	-0.043	-0.043	51.503	0.204	0.204	0.000	0.000	0.000	0.000
297	A	326	ASP	-1	-0.806	-0.879	53.419	-5.863	-5.863	0.000	0.000	0.000	0.000
298	A	327	VAL	0	0.012	0.017	54.677	-0.072	-0.072	0.000	0.000	0.000	0.000
299	A	328	LYS	1	0.961	0.984	52.570	6.087	6.087	0.000	0.000	0.000	0.000
300	A	329	GLU	-1	-0.859	-0.914	49.805	-6.667	-6.667	0.000	0.000	0.000	0.000
301	A	330	SER	0	-0.022	-0.029	50.973	-0.115	-0.115	0.000	0.000	0.000	0.000
302	A	331	GLN	0	-0.036	-0.030	52.621	-0.071	-0.071	0.000	0.000	0.000	0.000
303	A	332	ASN	0	-0.023	0.001	47.355	0.013	0.013	0.000	0.000	0.000	0.000
304	A	333	LEU	0	-0.002	-0.005	46.279	-0.116	-0.116	0.000	0.000	0.000	0.000
305	A	334	ILE	0	-0.025	-0.013	49.027	-0.066	-0.066	0.000	0.000	0.000	0.000
306	A	335	GLY	0	0.024	0.014	51.220	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	336	GLN	0	0.019	0.005	43.727	0.013	0.013	0.000	0.000	0.000	0.000
308	A	337	ILE	0	-0.015	-0.018	46.676	-0.106	-0.106	0.000	0.000	0.000	0.000
309	A	338	GLN	0	-0.069	-0.035	47.944	0.034	0.034	0.000	0.000	0.000	0.000
310	A	339	GLN	0	0.042	0.029	46.735	-0.064	-0.064	0.000	0.000	0.000	0.000
311	A	340	PHE	0	-0.004	-0.002	40.429	-0.044	-0.044	0.000	0.000	0.000	0.000
312	A	341	LEU	0	-0.043	-0.016	45.723	-0.029	-0.029	0.000	0.000	0.000	0.000
313	A	342	ASP	-1	-0.850	-0.917	48.681	-6.222	-6.222	0.000	0.000	0.000	0.000
314	A	343	ALA	0	-0.015	-0.014	44.673	0.033	0.033	0.000	0.000	0.000	0.000
315	A	344	ARG	1	0.870	0.912	40.729	7.529	7.529	0.000	0.000	0.000	0.000
316	A	345	HIS	0	0.029	0.020	46.394	-0.015	-0.015	0.000	0.000	0.000	0.000
317	A	346	VAL	0	-0.006	-0.005	47.562	0.074	0.074	0.000	0.000	0.000	0.000
318	A	347	ILE	0	-0.004	0.021	42.467	0.003	0.003	0.000	0.000	0.000	0.000
319	A	348	GLU	-1	-0.791	-0.862	46.006	-6.848	-6.848	0.000	0.000	0.000	0.000
320	A	349	LYS	1	0.915	0.962	47.810	5.953	5.953	0.000	0.000	0.000	0.000
321	A	350	SER	0	-0.005	-0.011	47.538	0.107	0.107	0.000	0.000	0.000	0.000
322	A	351	VAL	0	0.036	0.019	44.065	0.052	0.052	0.000	0.000	0.000	0.000
323	A	352	HIS	0	0.009	-0.004	47.122	0.072	0.072	0.000	0.000	0.000	0.000
324	A	353	LYS	1	0.913	0.968	50.076	5.980	5.980	0.000	0.000	0.000	0.000
325	A	354	ILE	0	0.003	-0.012	46.321	0.102	0.102	0.000	0.000	0.000	0.000
326	A	355	VAL	0	0.030	0.014	47.277	0.048	0.048	0.000	0.000	0.000	0.000
327	A	356	SER	0	-0.029	-0.015	49.811	0.108	0.108	0.000	0.000	0.000	0.000
328	A	357	LEU	0	-0.093	-0.034	52.386	0.120	0.120	0.000	0.000	0.000	0.000
329	A	358	LEU	0	-0.070	-0.017	47.767	0.091	0.091	0.000	0.000	0.000	0.000
330	A	359	ALA	0	0.010	0.006	50.852	0.058	0.058	0.000	0.000	0.000	0.000
331	A	360	GLY	0	0.001	0.024	52.868	0.097	0.097	0.000	0.000	0.000	0.000
332	A	361	PHE	0	-0.007	-0.023	54.998	-0.074	-0.074	0.000	0.000	0.000	0.000
333	A	362	GLY	0	0.016	0.002	56.386	0.074	0.074	0.000	0.000	0.000	0.000
334	A	363	GLU	-1	-0.804	-0.898	53.584	-5.924	-5.924	0.000	0.000	0.000	0.000
335	A	364	THR	0	-0.022	-0.017	50.477	-0.088	-0.088	0.000	0.000	0.000	0.000
336	A	365	ALA	0	0.016	0.012	50.068	-0.135	-0.135	0.000	0.000	0.000	0.000
337	A	366	GLU	-1	-0.856	-0.923	49.891	-6.320	-6.320	0.000	0.000	0.000	0.000
338	A	367	ARG	1	0.836	0.902	46.995	6.084	6.084	0.000	0.000	0.000	0.000
339	A	368	HIS	0	-0.022	-0.010	45.601	-0.249	-0.249	0.000	0.000	0.000	0.000
340	A	369	LEU	0	-0.015	-0.005	44.708	-0.195	-0.195	0.000	0.000	0.000	0.000
341	A	370	SER	0	-0.039	-0.007	45.112	-0.186	-0.186	0.000	0.000	0.000	0.000
342	A	371	GLU	-1	-0.901	-0.924	43.521	-6.698	-6.698	0.000	0.000	0.000	0.000
343	A	372	ARG	1	0.780	0.859	35.826	8.145	8.145	0.000	0.000	0.000	0.000
344	A	373	THR	0	-0.010	0.011	39.103	-0.030	-0.030	0.000	0.000	0.000	0.000
345	A	374	MET	0	-0.056	-0.035	33.193	-0.189	-0.189	0.000	0.000	0.000	0.000
346	A	375	LEU	0	-0.019	-0.002	31.859	0.068	0.068	0.000	0.000	0.000	0.000
347	A	376	THR	0	-0.141	-0.093	33.518	-0.216	-0.216	0.000	0.000	0.000	0.000
348	A	377	ALA	0	0.011	0.005	35.026	-0.155	-0.155	0.000	0.000	0.000	0.000
349	A	378	HIS	0	-0.017	-0.033	30.646	-0.134	-0.134	0.000	0.000	0.000	0.000
350	A	379	ASP	-1	-0.821	-0.900	33.767	-9.436	-9.436	0.000	0.000	0.000	0.000
351	A	380	CYS	0	0.070	0.049	35.500	0.157	0.157	0.000	0.000	0.000	0.000
352	A	381	TYR	0	0.005	-0.030	32.815	0.112	0.112	0.000	0.000	0.000	0.000
353	A	382	GLN	0	-0.042	-0.027	29.945	-0.145	-0.145	0.000	0.000	0.000	0.000
354	A	383	GLU	-1	-0.900	-0.936	34.481	-8.233	-8.233	0.000	0.000	0.000	0.000
355	A	384	ALA	0	0.047	0.021	37.642	0.107	0.107	0.000	0.000	0.000	0.000
356	A	385	VAL	0	-0.026	-0.021	33.778	0.118	0.118	0.000	0.000	0.000	0.000
357	A	386	THR	0	0.007	-0.002	35.076	-0.065	-0.065	0.000	0.000	0.000	0.000
358	A	387	HIS	0	-0.005	-0.013	36.808	-0.067	-0.067	0.000	0.000	0.000	0.000
359	A	388	PHE	0	0.010	-0.025	39.442	0.183	0.183	0.000	0.000	0.000	0.000
360	A	389	ARG	1	0.790	0.871	31.869	9.879	9.879	0.000	0.000	0.000	0.000
361	A	390	THR	0	-0.074	-0.042	38.155	0.136	0.136	0.000	0.000	0.000	0.000
362	A	391	HIS	1	0.854	0.936	40.491	7.543	7.543	0.000	0.000	0.000	0.000
363	A	392	CYS	0	-0.123	-0.033	42.893	0.267	0.267	0.000	0.000	0.000	0.000
364	A	393	PHE	0	0.013	-0.002	41.637	0.098	0.098	0.000	0.000	0.000	0.000
365	A	394	ASN	0	0.078	0.038	36.451	-0.332	-0.332	0.000	0.000	0.000	0.000
366	A	395	TRP	0	-0.034	-0.038	32.600	0.211	0.211	0.000	0.000	0.000	0.000
367	A	396	HIS	1	0.789	0.896	30.530	10.023	10.023	0.000	0.000	0.000	0.000
368	A	397	SER	0	-0.007	0.023	34.551	-0.030	-0.030	0.000	0.000	0.000	0.000
369	A	398	VAL	0	0.045	-0.002	36.428	0.117	0.117	0.000	0.000	0.000	0.000
370	A	399	THR	0	-0.014	-0.008	37.781	0.093	0.093	0.000	0.000	0.000	0.000
371	A	400	TYR	0	0.016	-0.003	39.984	0.222	0.222	0.000	0.000	0.000	0.000
372	A	401	GLU	-1	-0.774	-0.871	34.556	-9.223	-9.223	0.000	0.000	0.000	0.000
373	A	402	HIS	0	-0.113	-0.076	37.439	-0.267	-0.267	0.000	0.000	0.000	0.000
374	A	403	ALA	0	0.017	0.009	39.269	0.080	0.080	0.000	0.000	0.000	0.000
375	A	404	LEU	0	0.040	0.022	33.123	0.006	0.006	0.000	0.000	0.000	0.000
376	A	405	ARG	1	0.802	0.887	35.191	8.430	8.430	0.000	0.000	0.000	0.000
377	A	406	TYR	0	-0.011	-0.029	38.228	0.158	0.158	0.000	0.000	0.000	0.000
378	A	407	LEU	0	0.010	0.011	34.523	0.112	0.112	0.000	0.000	0.000	0.000
379	A	408	TYR	0	-0.066	-0.060	37.419	-0.098	-0.098	0.000	0.000	0.000	0.000
380	A	409	VAL	0	0.014	0.021	38.327	0.084	0.084	0.000	0.000	0.000	0.000
381	A	410	LEU	0	0.006	0.000	38.717	0.135	0.135	0.000	0.000	0.000	0.000
382	A	411	ALA	0	0.020	0.012	36.929	0.025	0.025	0.000	0.000	0.000	0.000
383	A	412	ASN	0	-0.033	-0.034	38.863	-0.056	-0.056	0.000	0.000	0.000	0.000
384	A	413	LEU	0	-0.056	-0.024	42.057	0.159	0.159	0.000	0.000	0.000	0.000
385	A	415	GLU	-1	-0.758	-0.836	37.806	-8.162	-8.162	0.000	0.000	0.000	0.000
386	A	416	ALA	0	-0.039	-0.021	41.607	0.132	0.132	0.000	0.000	0.000	0.000
387	A	417	PRO	0	-0.014	-0.008	44.714	0.028	0.028	0.000	0.000	0.000	0.000
388	A	418	TYR	0	0.010	0.005	45.361	0.248	0.248	0.000	0.000	0.000	0.000
389	A	419	PRO	0	0.001	-0.007	45.130	-0.139	-0.139	0.000	0.000	0.000	0.000
390	A	420	ILE	0	0.081	0.033	41.167	0.123	0.123	0.000	0.000	0.000	0.000
391	A	421	ASP	-1	-0.828	-0.901	44.228	-6.885	-6.885	0.000	0.000	0.000	0.000
392	A	422	ARG	1	0.793	0.883	47.081	6.270	6.270	0.000	0.000	0.000	0.000
393	A	423	ILE	0	-0.009	-0.004	43.358	0.113	0.113	0.000	0.000	0.000	0.000
394	A	424	GLU	-1	-0.840	-0.931	41.975	-7.509	-7.509	0.000	0.000	0.000	0.000
395	A	425	MET	0	0.002	0.013	46.026	0.161	0.161	0.000	0.000	0.000	0.000
396	A	426	ALA	0	-0.097	-0.058	48.974	0.134	0.134	0.000	0.000	0.000	0.000
397	A	427	MET	0	-0.005	0.011	41.963	0.057	0.057	0.000	0.000	0.000	0.000
398	A	428	ASP	-1	-0.819	-0.891	47.541	-6.793	-6.793	0.000	0.000	0.000	0.000
399	A	429	LYS	1	0.874	0.924	49.709	6.171	6.171	0.000	0.000	0.000	0.000
400	A	430	VAL	0	-0.129	-0.056	50.136	0.148	0.148	0.000	0.000	0.000	0.000
401	A	432	LEU	0	0.029	0.043	49.395	-0.042	-0.042	0.000	0.000	0.000	0.000
402	A	433	SER	0	-0.060	-0.033	49.554	0.118	0.118	0.000	0.000	0.000	0.000

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