FMO DATABASE

FMODB ID: 3931L

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	OptAll
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	-7575478.519363
FMO2-HF: Nuclear repulsion	7410765.350723
FMO2-HF: Total energy	-164713.16864
FMO2-MP2: Total energy	-165186.051364

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.
-206.619	-214.378	62.158	-27.09	-27.312	-0.235

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 : 0.750 / q_NPA : 0.869

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	0.009	0.003	2.312	-11.439	-7.466	2.105	-1.904	-4.175	-0.011
4	A	33	VAL	0	-0.018	-0.013	5.147	4.139	4.174	-0.001	-0.002	-0.032	0.000
5	A	34	VAL	0	-0.001	0.007	8.848	-1.133	-1.133	0.000	0.000	0.000	0.000
6	A	35	ILE	0	-0.009	0.001	12.130	1.191	1.191	0.000	0.000	0.000	0.000
7	A	36	VAL	0	-0.006	-0.007	15.358	-0.164	-0.164	0.000	0.000	0.000	0.000
8	A	37	ALA	0	0.000	0.000	18.872	0.424	0.424	0.000	0.000	0.000	0.000
9	A	38	GLY	0	-0.007	-0.007	22.370	-0.097	-0.097	0.000	0.000	0.000	0.000
10	A	39	SER	0	-0.061	-0.061	24.922	0.452	0.452	0.000	0.000	0.000	0.000
11	A	40	ASN	0	0.020	0.005	27.238	-0.254	-0.254	0.000	0.000	0.000	0.000
12	A	41	GLY	0	0.044	0.024	30.039	0.289	0.289	0.000	0.000	0.000	0.000
13	A	42	TRP	0	0.045	0.005	32.252	-0.373	-0.373	0.000	0.000	0.000	0.000
14	A	43	TYR	0	0.003	-0.003	33.755	-0.071	-0.071	0.000	0.000	0.000	0.000
15	A	44	ASN	0	-0.038	-0.027	29.753	0.025	0.025	0.000	0.000	0.000	0.000
16	A	45	TYR	0	0.024	0.022	28.885	-0.518	-0.518	0.000	0.000	0.000	0.000
17	A	46	ARG	1	0.778	0.869	27.737	9.542	9.542	0.000	0.000	0.000	0.000
18	A	47	HIS	1	0.854	0.949	25.098	10.800	10.800	0.000	0.000	0.000	0.000
19	A	48	GLN	0	0.008	-0.020	23.386	-0.893	-0.893	0.000	0.000	0.000	0.000
20	A	49	ALA	0	0.036	0.032	23.012	-0.665	-0.665	0.000	0.000	0.000	0.000
21	A	50	ASP	-1	-0.772	-0.900	22.617	-12.668	-12.668	0.000	0.000	0.000	0.000
22	A	51	ALA	0	-0.010	-0.010	19.250	-0.703	-0.703	0.000	0.000	0.000	0.000
23	A	52	CYS	0	-0.053	-0.020	18.339	-1.095	-1.095	0.000	0.000	0.000	0.000
24	A	53	HIS	1	0.812	0.871	19.098	13.085	13.085	0.000	0.000	0.000	0.000
25	A	54	ALA	0	0.024	0.000	16.143	-0.465	-0.465	0.000	0.000	0.000	0.000
26	A	55	TYR	0	-0.033	-0.041	12.087	-0.435	-0.435	0.000	0.000	0.000	0.000
27	A	56	GLN	0	-0.042	-0.031	14.736	-1.546	-1.546	0.000	0.000	0.000	0.000
28	A	57	ILE	0	-0.037	0.002	14.568	-0.497	-0.497	0.000	0.000	0.000	0.000
29	A	58	ILE	0	0.005	0.001	10.340	-0.487	-0.487	0.000	0.000	0.000	0.000
30	A	59	HIS	0	-0.022	0.006	11.164	-1.026	-1.026	0.000	0.000	0.000	0.000
31	A	60	ARG	1	0.829	0.904	12.442	15.244	15.244	0.000	0.000	0.000	0.000
32	A	61	ASN	0	-0.023	-0.027	11.805	0.866	0.866	0.000	0.000	0.000	0.000
33	A	62	GLY	0	-0.005	-0.005	10.069	-0.313	-0.313	0.000	0.000	0.000	0.000
34	A	63	ILE	0	-0.058	-0.016	5.463	-3.929	-3.929	0.000	0.000	0.000	0.000
35	A	64	PRO	0	0.026	0.021	3.619	3.134	3.406	0.002	-0.055	-0.219	0.000
36	A	65	ASP	-1	-0.748	-0.882	6.053	-33.940	-33.940	0.000	0.000	0.000	0.000
37	A	66	GLU	-1	-0.914	-0.955	1.774	-124.515	-126.225	14.690	-7.308	-5.673	-0.095
38	A	67	GLN	0	-0.065	-0.042	1.768	-35.832	-39.169	16.272	-5.765	-7.171	-0.069
39	A	68	ILE	0	0.007	0.016	5.083	5.104	5.144	-0.001	-0.004	-0.035	0.000
40	A	69	ILE	0	-0.009	-0.002	8.809	0.038	0.038	0.000	0.000	0.000	0.000
41	A	70	VAL	0	-0.014	-0.006	11.639	0.874	0.874	0.000	0.000	0.000	0.000
42	A	71	MET	0	-0.054	-0.012	15.167	0.235	0.235	0.000	0.000	0.000	0.000
43	A	72	MET	0	0.021	-0.004	18.587	0.566	0.566	0.000	0.000	0.000	0.000
44	A	73	TYR	0	-0.025	-0.028	21.850	-0.120	-0.120	0.000	0.000	0.000	0.000
45	A	74	ASP	-1	-0.741	-0.838	23.173	-13.632	-13.632	0.000	0.000	0.000	0.000
46	A	75	ASP	-1	-0.735	-0.862	25.140	-10.912	-10.912	0.000	0.000	0.000	0.000
47	A	76	ILE	0	-0.027	0.022	27.514	0.374	0.374	0.000	0.000	0.000	0.000
48	A	77	ALA	0	0.037	0.010	26.330	0.354	0.354	0.000	0.000	0.000	0.000
49	A	78	ASN	0	-0.039	-0.028	27.774	0.392	0.392	0.000	0.000	0.000	0.000
50	A	79	SER	0	0.000	-0.008	30.999	0.301	0.301	0.000	0.000	0.000	0.000
51	A	80	GLU	-1	-0.949	-0.974	33.506	-8.243	-8.243	0.000	0.000	0.000	0.000
52	A	81	GLU	-1	-0.867	-0.935	36.742	-7.970	-7.970	0.000	0.000	0.000	0.000
53	A	82	ASN	0	-0.046	-0.030	31.193	0.214	0.214	0.000	0.000	0.000	0.000
54	A	83	PRO	0	0.001	0.008	35.279	0.003	0.003	0.000	0.000	0.000	0.000
55	A	84	THR	0	-0.065	-0.038	32.269	0.123	0.123	0.000	0.000	0.000	0.000
56	A	85	PRO	0	0.039	0.016	31.933	-0.382	-0.382	0.000	0.000	0.000	0.000
57	A	86	GLY	0	-0.008	0.005	28.165	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	87	VAL	0	-0.070	-0.030	27.182	-0.507	-0.507	0.000	0.000	0.000	0.000
59	A	88	VAL	0	-0.022	-0.008	25.715	0.286	0.286	0.000	0.000	0.000	0.000
60	A	89	ILE	0	0.024	0.020	26.464	-0.417	-0.417	0.000	0.000	0.000	0.000
61	A	90	ASN	0	-0.014	-0.031	24.665	-0.174	-0.174	0.000	0.000	0.000	0.000
62	A	91	ARG	1	0.798	0.871	27.210	10.576	10.576	0.000	0.000	0.000	0.000
63	A	92	PRO	0	0.012	-0.004	30.031	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	93	ASN	0	-0.032	-0.015	33.395	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	94	GLY	0	0.003	0.018	29.580	0.004	0.004	0.000	0.000	0.000	0.000
66	A	95	THR	0	-0.028	-0.019	25.283	0.176	0.176	0.000	0.000	0.000	0.000
67	A	96	ASP	-1	-0.779	-0.900	24.706	-12.986	-12.986	0.000	0.000	0.000	0.000
68	A	97	VAL	0	-0.045	-0.021	21.699	-0.388	-0.388	0.000	0.000	0.000	0.000
69	A	98	TYR	0	0.027	-0.005	21.395	-0.839	-0.839	0.000	0.000	0.000	0.000
70	A	99	LYS	1	0.931	0.954	21.146	13.127	13.127	0.000	0.000	0.000	0.000
71	A	100	GLY	0	-0.017	-0.006	17.850	-0.386	-0.386	0.000	0.000	0.000	0.000
72	A	101	VAL	0	-0.040	-0.007	16.289	-1.306	-1.306	0.000	0.000	0.000	0.000
73	A	102	LEU	0	-0.027	-0.010	10.477	0.383	0.383	0.000	0.000	0.000	0.000
74	A	103	LYS	1	0.809	0.872	15.211	15.451	15.451	0.000	0.000	0.000	0.000
75	A	104	ASP	-1	-0.772	-0.843	12.541	-25.616	-25.616	0.000	0.000	0.000	0.000
76	A	105	TYR	0	-0.009	-0.024	14.470	0.930	0.930	0.000	0.000	0.000	0.000
77	A	106	THR	0	0.016	0.004	18.798	0.042	0.042	0.000	0.000	0.000	0.000
78	A	107	GLY	0	0.048	0.019	22.222	0.141	0.141	0.000	0.000	0.000	0.000
79	A	108	GLU	-1	-0.812	-0.894	25.333	-11.169	-11.169	0.000	0.000	0.000	0.000
80	A	109	ASP	-1	-0.748	-0.858	21.241	-14.432	-14.432	0.000	0.000	0.000	0.000
81	A	110	VAL	0	-0.069	-0.015	21.297	-0.919	-0.919	0.000	0.000	0.000	0.000
82	A	111	THR	0	-0.007	-0.028	22.317	0.322	0.322	0.000	0.000	0.000	0.000
83	A	112	PRO	0	0.033	0.017	21.888	-0.850	-0.850	0.000	0.000	0.000	0.000
84	A	113	GLU	-1	-0.797	-0.890	21.618	-13.414	-13.414	0.000	0.000	0.000	0.000
85	A	114	ASN	0	-0.017	0.000	19.345	-0.473	-0.473	0.000	0.000	0.000	0.000
86	A	115	PHE	0	0.035	0.011	15.944	-1.250	-1.250	0.000	0.000	0.000	0.000
87	A	116	LEU	0	-0.031	-0.028	16.768	-1.072	-1.072	0.000	0.000	0.000	0.000
88	A	117	ALA	0	-0.023	-0.008	17.357	-0.452	-0.452	0.000	0.000	0.000	0.000
89	A	118	VAL	0	0.011	0.000	12.176	-1.398	-1.398	0.000	0.000	0.000	0.000
90	A	119	LEU	0	-0.003	-0.008	12.408	-1.969	-1.969	0.000	0.000	0.000	0.000
91	A	120	ARG	1	0.826	0.893	13.267	15.311	15.311	0.000	0.000	0.000	0.000
92	A	121	GLY	0	0.009	0.011	11.875	-0.138	-0.138	0.000	0.000	0.000	0.000
93	A	122	ASP	-1	-0.856	-0.925	12.559	-16.897	-16.897	0.000	0.000	0.000	0.000
94	A	123	ALA	0	0.035	-0.006	13.637	0.181	0.181	0.000	0.000	0.000	0.000
95	A	124	GLU	-1	-0.828	-0.884	15.574	-15.090	-15.090	0.000	0.000	0.000	0.000
96	A	125	ALA	0	-0.039	-0.029	19.351	0.661	0.661	0.000	0.000	0.000	0.000
97	A	126	VAL	0	-0.007	0.006	16.080	0.508	0.508	0.000	0.000	0.000	0.000
98	A	127	LYS	1	0.796	0.885	18.775	15.123	15.123	0.000	0.000	0.000	0.000
99	A	128	GLY	0	-0.028	-0.010	19.305	0.762	0.762	0.000	0.000	0.000	0.000
100	A	129	LYS	1	0.827	0.916	20.147	14.422	14.422	0.000	0.000	0.000	0.000
101	A	130	GLY	0	0.039	0.002	18.463	-0.959	-0.959	0.000	0.000	0.000	0.000
102	A	131	SER	0	-0.086	-0.074	13.403	0.322	0.322	0.000	0.000	0.000	0.000
103	A	132	GLY	0	0.003	0.019	14.635	-0.811	-0.811	0.000	0.000	0.000	0.000
104	A	133	LYS	1	0.776	0.895	8.459	29.749	29.749	0.000	0.000	0.000	0.000
105	A	134	VAL	0	-0.032	-0.003	10.458	1.448	1.448	0.000	0.000	0.000	0.000
106	A	135	LEU	0	-0.033	-0.010	7.455	-4.015	-4.015	0.000	0.000	0.000	0.000
107	A	136	LYS	1	0.874	0.936	6.306	31.626	31.626	0.000	0.000	0.000	0.000
108	A	137	SER	0	-0.024	-0.003	4.569	-4.109	-3.949	-0.001	-0.016	-0.142	0.000
109	A	138	GLY	0	0.049	0.018	5.178	3.845	3.845	0.000	0.000	0.000	0.000
110	A	139	PRO	0	0.022	-0.003	6.644	-0.256	-0.256	0.000	0.000	0.000	0.000
111	A	140	ARG	1	0.807	0.895	1.872	25.550	21.574	12.181	-4.689	-3.516	0.025
112	A	141	ASP	-1	-0.758	-0.856	1.762	-63.437	-67.478	16.908	-7.081	-5.786	-0.086
113	A	142	HIS	0	-0.070	-0.037	3.854	5.318	5.736	0.001	-0.144	-0.275	0.000
114	A	143	VAL	0	0.055	0.020	5.754	-4.497	-4.497	0.000	0.000	0.000	0.000
115	A	144	PHE	0	-0.029	-0.010	8.334	2.531	2.531	0.000	0.000	0.000	0.000
116	A	145	ILE	0	0.003	0.005	10.831	-1.144	-1.144	0.000	0.000	0.000	0.000
117	A	146	TYR	0	0.012	-0.017	13.723	0.976	0.976	0.000	0.000	0.000	0.000
118	A	147	PHE	0	0.022	0.013	16.529	-0.440	-0.440	0.000	0.000	0.000	0.000
119	A	148	THR	0	-0.029	-0.010	19.842	0.644	0.644	0.000	0.000	0.000	0.000
120	A	149	ASP	-1	-0.687	-0.824	23.023	-11.508	-11.508	0.000	0.000	0.000	0.000
121	A	150	HIS	0	-0.021	-0.010	26.363	0.266	0.266	0.000	0.000	0.000	0.000
122	A	151	GLY	0	0.013	-0.021	27.878	-0.462	-0.462	0.000	0.000	0.000	0.000
123	A	152	ALA	0	-0.028	0.000	29.650	0.385	0.385	0.000	0.000	0.000	0.000
124	A	153	THR	0	0.013	-0.019	30.575	-0.231	-0.231	0.000	0.000	0.000	0.000
125	A	154	GLY	0	0.033	0.022	29.110	0.136	0.136	0.000	0.000	0.000	0.000
126	A	155	ILE	0	-0.007	0.000	28.415	-0.165	-0.165	0.000	0.000	0.000	0.000
127	A	156	LEU	0	-0.034	-0.013	22.547	0.032	0.032	0.000	0.000	0.000	0.000
128	A	157	VAL	0	-0.007	0.011	26.359	-0.047	-0.047	0.000	0.000	0.000	0.000
129	A	158	PHE	0	-0.005	-0.013	20.826	-0.651	-0.651	0.000	0.000	0.000	0.000
130	A	159	PRO	0	-0.014	-0.010	25.423	0.467	0.467	0.000	0.000	0.000	0.000
131	A	160	ASN	0	-0.027	-0.045	28.494	0.650	0.650	0.000	0.000	0.000	0.000
132	A	161	ASP	-1	-0.799	-0.845	28.266	-10.227	-10.227	0.000	0.000	0.000	0.000
133	A	162	ASP	-1	-0.774	-0.884	28.062	-10.294	-10.294	0.000	0.000	0.000	0.000
134	A	163	LEU	0	-0.002	0.010	21.508	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	164	HIS	0	0.085	0.043	25.919	0.167	0.167	0.000	0.000	0.000	0.000
136	A	165	VAL	0	-0.035	-0.030	25.437	-0.472	-0.472	0.000	0.000	0.000	0.000
137	A	166	LYS	1	0.823	0.902	25.229	9.343	9.343	0.000	0.000	0.000	0.000
138	A	167	ASP	-1	-0.793	-0.886	25.002	-11.682	-11.682	0.000	0.000	0.000	0.000
139	A	168	LEU	0	0.052	0.038	18.762	-0.645	-0.645	0.000	0.000	0.000	0.000
140	A	169	ASN	0	-0.026	-0.012	20.642	-0.670	-0.670	0.000	0.000	0.000	0.000
141	A	170	LYS	1	0.886	0.925	21.389	11.917	11.917	0.000	0.000	0.000	0.000
142	A	171	THR	0	-0.026	-0.015	17.139	-0.343	-0.343	0.000	0.000	0.000	0.000
143	A	172	ILE	0	0.026	0.005	16.719	-0.928	-0.928	0.000	0.000	0.000	0.000
144	A	173	ARG	1	0.839	0.907	16.987	12.146	12.146	0.000	0.000	0.000	0.000
145	A	174	TYR	0	-0.003	0.011	15.177	0.181	0.181	0.000	0.000	0.000	0.000
146	A	175	MET	0	0.010	-0.001	11.580	-0.084	-0.084	0.000	0.000	0.000	0.000
147	A	176	TYR	0	-0.009	0.015	13.593	-0.967	-0.967	0.000	0.000	0.000	0.000
148	A	177	GLU	-1	-0.843	-0.915	15.417	-13.634	-13.634	0.000	0.000	0.000	0.000
149	A	178	HIS	1	0.868	0.931	14.473	17.283	17.283	0.000	0.000	0.000	0.000
150	A	179	LYS	1	0.822	0.912	11.929	15.514	15.514	0.000	0.000	0.000	0.000
151	A	180	MET	0	0.021	0.015	9.434	-0.575	-0.575	0.000	0.000	0.000	0.000
152	A	181	TYR	0	-0.027	-0.007	7.729	-2.641	-2.641	0.000	0.000	0.000	0.000
153	A	182	GLN	0	-0.041	0.003	7.521	2.194	2.194	0.000	0.000	0.000	0.000
154	A	183	LYS	1	0.861	0.913	8.753	18.591	18.591	0.000	0.000	0.000	0.000
155	A	184	MET	0	-0.002	0.011	9.535	-2.263	-2.263	0.000	0.000	0.000	0.000
156	A	185	VAL	0	-0.023	-0.004	12.087	1.556	1.556	0.000	0.000	0.000	0.000
157	A	186	PHE	0	0.052	0.016	13.875	-0.913	-0.913	0.000	0.000	0.000	0.000
158	A	187	TYR	0	-0.054	-0.055	16.690	0.779	0.779	0.000	0.000	0.000	0.000
159	A	188	ILE	0	-0.009	-0.007	18.768	-0.397	-0.397	0.000	0.000	0.000	0.000
160	A	189	GLU	-1	-0.791	-0.881	21.779	-10.796	-10.796	0.000	0.000	0.000	0.000
161	A	190	ALA	0	0.064	0.032	24.376	-0.116	-0.116	0.000	0.000	0.000	0.000
162	A	191	CYS	0	-0.074	0.006	27.125	0.350	0.350	0.000	0.000	0.000	0.000
163	A	192	GLU	-1	-0.706	-0.801	29.905	-8.909	-8.909	0.000	0.000	0.000	0.000
164	A	193	SER	0	0.013	0.013	25.450	-0.181	-0.181	0.000	0.000	0.000	0.000
165	A	194	GLY	0	-0.020	-0.016	26.272	-0.280	-0.280	0.000	0.000	0.000	0.000
166	A	195	SER	0	-0.034	-0.016	27.762	-0.114	-0.114	0.000	0.000	0.000	0.000
167	A	196	MET	0	0.003	0.023	23.955	0.168	0.168	0.000	0.000	0.000	0.000
168	A	197	MET	0	-0.025	-0.023	19.629	-0.427	-0.427	0.000	0.000	0.000	0.000
169	A	198	ASN	0	-0.065	-0.047	24.642	-0.171	-0.171	0.000	0.000	0.000	0.000
170	A	199	HIS	0	0.032	0.019	26.835	0.541	0.541	0.000	0.000	0.000	0.000
171	A	200	LEU	0	-0.042	-0.011	19.563	-0.142	-0.142	0.000	0.000	0.000	0.000
172	A	201	PRO	0	0.004	0.001	22.317	0.185	0.185	0.000	0.000	0.000	0.000
173	A	202	ASP	-1	-0.893	-0.960	21.350	-11.496	-11.496	0.000	0.000	0.000	0.000
174	A	203	ASP	-1	-0.854	-0.928	20.546	-12.477	-12.477	0.000	0.000	0.000	0.000
175	A	204	ILE	0	-0.005	0.011	17.785	-0.474	-0.474	0.000	0.000	0.000	0.000
176	A	205	ASN	0	-0.045	-0.028	13.725	-0.971	-0.971	0.000	0.000	0.000	0.000
177	A	206	VAL	0	0.023	0.022	14.062	-1.072	-1.072	0.000	0.000	0.000	0.000
178	A	207	TYR	0	-0.024	-0.011	16.128	1.143	1.143	0.000	0.000	0.000	0.000
179	A	208	ALA	0	0.054	0.022	17.367	-0.731	-0.731	0.000	0.000	0.000	0.000
180	A	209	THR	0	-0.070	-0.040	19.852	0.712	0.712	0.000	0.000	0.000	0.000
181	A	210	THR	0	-0.002	0.011	21.629	-0.474	-0.474	0.000	0.000	0.000	0.000
182	A	211	ALA	0	0.085	0.045	24.481	0.337	0.337	0.000	0.000	0.000	0.000
183	A	212	ALA	0	0.024	0.022	26.790	0.397	0.397	0.000	0.000	0.000	0.000
184	A	213	ASN	0	-0.006	-0.030	29.311	-0.141	-0.141	0.000	0.000	0.000	0.000
185	A	214	PRO	0	-0.017	-0.021	30.869	0.037	0.037	0.000	0.000	0.000	0.000
186	A	215	LYS	1	0.945	0.981	32.543	7.985	7.985	0.000	0.000	0.000	0.000
187	A	216	GLU	-1	-0.740	-0.814	33.258	-8.648	-8.648	0.000	0.000	0.000	0.000
188	A	217	SER	0	0.028	0.001	33.104	-0.138	-0.138	0.000	0.000	0.000	0.000
189	A	218	SER	0	0.034	0.010	29.063	0.173	0.173	0.000	0.000	0.000	0.000
190	A	219	TYR	0	0.007	-0.014	30.903	0.354	0.354	0.000	0.000	0.000	0.000
191	A	220	ALA	0	0.055	0.049	31.133	-0.322	-0.322	0.000	0.000	0.000	0.000
192	A	221	CYS	0	-0.039	-0.028	30.320	0.217	0.217	0.000	0.000	0.000	0.000
193	A	222	TYR	0	-0.058	-0.058	28.826	0.043	0.043	0.000	0.000	0.000	0.000
194	A	223	TYR	0	0.003	0.011	33.770	-0.172	-0.172	0.000	0.000	0.000	0.000
195	A	224	ASP	-1	-0.795	-0.903	34.874	-8.933	-8.933	0.000	0.000	0.000	0.000
196	A	225	GLU	-1	-0.817	-0.921	36.912	-7.339	-7.339	0.000	0.000	0.000	0.000
197	A	226	GLU	-1	-0.961	-0.954	38.304	-7.798	-7.798	0.000	0.000	0.000	0.000
198	A	227	ARG	1	0.849	0.910	33.358	9.554	9.554	0.000	0.000	0.000	0.000
199	A	228	GLY	0	-0.018	0.007	37.786	-0.053	-0.053	0.000	0.000	0.000	0.000
200	A	229	THR	0	-0.004	-0.030	33.486	0.051	0.051	0.000	0.000	0.000	0.000
201	A	230	TYR	0	-0.043	-0.030	32.820	0.204	0.204	0.000	0.000	0.000	0.000
202	A	231	LEU	0	-0.021	-0.010	29.966	-0.231	-0.231	0.000	0.000	0.000	0.000
203	A	232	GLY	0	0.018	0.012	27.647	-0.524	-0.524	0.000	0.000	0.000	0.000
204	A	233	ASP	-1	-0.798	-0.885	27.030	-10.051	-10.051	0.000	0.000	0.000	0.000
205	A	234	TRP	0	0.034	-0.001	27.154	-0.406	-0.406	0.000	0.000	0.000	0.000
206	A	235	TYR	0	0.021	0.010	21.119	-0.153	-0.153	0.000	0.000	0.000	0.000
207	A	236	SER	0	-0.027	-0.049	22.853	-0.594	-0.594	0.000	0.000	0.000	0.000
208	A	237	VAL	0	0.027	0.016	23.081	-0.399	-0.399	0.000	0.000	0.000	0.000
209	A	238	ASN	0	-0.023	-0.017	25.006	-0.118	-0.118	0.000	0.000	0.000	0.000
210	A	239	TRP	0	-0.016	-0.022	16.177	-0.348	-0.348	0.000	0.000	0.000	0.000
211	A	240	MET	0	-0.048	0.001	19.260	-0.694	-0.694	0.000	0.000	0.000	0.000
212	A	241	GLU	-1	-0.754	-0.845	21.201	-11.138	-11.138	0.000	0.000	0.000	0.000
213	A	242	ASP	-1	-0.784	-0.843	21.357	-12.629	-12.629	0.000	0.000	0.000	0.000
214	A	243	SER	0	0.001	-0.040	16.765	0.197	0.197	0.000	0.000	0.000	0.000
215	A	244	ASP	-1	-0.743	-0.823	18.240	-15.324	-15.324	0.000	0.000	0.000	0.000
216	A	245	VAL	0	-0.044	-0.019	20.735	0.197	0.197	0.000	0.000	0.000	0.000
217	A	246	GLU	-1	-0.787	-0.864	19.811	-11.769	-11.769	0.000	0.000	0.000	0.000
218	A	247	ASP	-1	-0.739	-0.835	17.409	-15.209	-15.209	0.000	0.000	0.000	0.000
219	A	248	LEU	0	0.030	0.013	14.132	0.208	0.208	0.000	0.000	0.000	0.000
220	A	249	THR	0	-0.064	-0.052	13.166	-0.204	-0.204	0.000	0.000	0.000	0.000
221	A	250	LYS	1	0.787	0.876	15.169	13.971	13.971	0.000	0.000	0.000	0.000
222	A	251	GLH	0	-0.036	-0.060	17.829	0.137	0.137	0.000	0.000	0.000	0.000
223	A	252	THR	0	-0.032	-0.010	17.068	-0.762	-0.762	0.000	0.000	0.000	0.000
224	A	253	LEU	0	0.055	0.020	14.101	0.440	0.440	0.000	0.000	0.000	0.000
225	A	254	HIS	0	-0.030	-0.025	18.160	0.568	0.568	0.000	0.000	0.000	0.000
226	A	255	LYS	1	0.768	0.884	21.468	11.948	11.948	0.000	0.000	0.000	0.000
227	A	256	GLN	0	0.066	0.038	18.090	-0.246	-0.246	0.000	0.000	0.000	0.000
228	A	257	TYR	0	-0.009	-0.005	21.487	0.488	0.488	0.000	0.000	0.000	0.000
229	A	258	HIS	0	0.020	0.003	23.066	0.201	0.201	0.000	0.000	0.000	0.000
230	A	259	LEU	0	-0.016	0.012	24.945	0.408	0.408	0.000	0.000	0.000	0.000
231	A	260	VAL	0	0.048	0.033	22.845	0.292	0.292	0.000	0.000	0.000	0.000
232	A	261	LYS	1	0.825	0.922	26.111	10.039	10.039	0.000	0.000	0.000	0.000
233	A	262	SER	0	-0.073	-0.041	28.440	0.393	0.393	0.000	0.000	0.000	0.000
234	A	263	HIS	0	0.015	0.006	28.528	0.430	0.430	0.000	0.000	0.000	0.000
235	A	264	THR	0	-0.031	-0.018	28.314	0.066	0.066	0.000	0.000	0.000	0.000
236	A	265	ASN	0	-0.001	-0.012	30.903	-0.089	-0.089	0.000	0.000	0.000	0.000
237	A	266	THR	0	-0.050	-0.022	32.720	0.306	0.306	0.000	0.000	0.000	0.000
238	A	267	SER	0	-0.027	-0.019	30.517	0.140	0.140	0.000	0.000	0.000	0.000
239	A	268	HIS	1	0.817	0.875	32.080	8.319	8.319	0.000	0.000	0.000	0.000
240	A	269	VAL	0	0.064	0.052	25.932	-0.123	-0.123	0.000	0.000	0.000	0.000
241	A	270	MET	0	-0.086	-0.034	27.232	0.286	0.286	0.000	0.000	0.000	0.000
242	A	271	GLN	0	0.063	0.017	22.831	-0.364	-0.364	0.000	0.000	0.000	0.000
243	A	272	TYR	0	-0.004	0.011	23.001	0.485	0.485	0.000	0.000	0.000	0.000
244	A	273	GLY	0	0.091	0.058	20.620	-0.528	-0.528	0.000	0.000	0.000	0.000
245	A	274	ASN	0	0.011	-0.003	18.233	0.401	0.401	0.000	0.000	0.000	0.000
246	A	275	LYS	1	0.882	0.937	19.449	10.933	10.933	0.000	0.000	0.000	0.000
247	A	276	SER	0	0.014	0.006	19.477	0.032	0.032	0.000	0.000	0.000	0.000
248	A	277	ILE	0	-0.002	0.020	14.252	-0.226	-0.226	0.000	0.000	0.000	0.000
249	A	278	SER	0	-0.010	-0.009	16.379	-0.325	-0.325	0.000	0.000	0.000	0.000
250	A	279	THR	0	-0.024	-0.026	18.385	0.062	0.062	0.000	0.000	0.000	0.000
251	A	280	MET	0	-0.033	-0.004	10.408	0.222	0.222	0.000	0.000	0.000	0.000
252	A	281	LYS	1	0.873	0.931	13.650	14.026	14.026	0.000	0.000	0.000	0.000
253	A	282	VAL	0	0.052	0.033	12.569	-1.134	-1.134	0.000	0.000	0.000	0.000
254	A	283	MET	0	0.001	0.015	9.973	-0.825	-0.825	0.000	0.000	0.000	0.000
255	A	284	GLN	0	-0.073	-0.037	8.229	-0.960	-0.960	0.000	0.000	0.000	0.000
256	A	285	PHE	0	-0.001	-0.017	7.929	-1.320	-1.320	0.000	0.000	0.000	0.000
257	A	286	GLN	0	0.029	0.038	9.558	-0.726	-0.726	0.000	0.000	0.000	0.000
258	A	287	GLY	0	0.099	0.028	8.931	0.821	0.821	0.000	0.000	0.000	0.000
259	A	288	MET	0	-0.070	-0.007	5.461	-3.375	-3.375	0.000	0.000	0.000	0.000
260	A	289	LYS	1	0.969	0.977	3.915	32.303	32.710	0.002	-0.122	-0.288	0.001
261	A	290	HIS	0	-0.040	-0.037	6.659	-1.103	-1.103	0.000	0.000	0.000	0.000
262	A	291	ARG	1	0.873	0.931	9.823	21.587	21.587	0.000	0.000	0.000	0.000
263	A	292	ALA	0	0.031	0.019	11.550	0.366	0.366	0.000	0.000	0.000	0.000
264	A	293	SER	0	0.026	0.013	13.940	-1.299	-1.299	0.000	0.000	0.000	0.000
265	A	294	SER	0	-0.030	-0.004	15.626	-0.044	-0.044	0.000	0.000	0.000	0.000
266	A	295	PRO	0	0.014	0.027	17.497	-0.276	-0.276	0.000	0.000	0.000	0.000
267	A	296	ILE	0	-0.027	-0.018	20.547	-0.068	-0.068	0.000	0.000	0.000	0.000
268	A	297	SER	0	-0.027	-0.012	23.529	0.297	0.297	0.000	0.000	0.000	0.000
269	A	298	LEU	0	0.019	0.007	24.531	-0.148	-0.148	0.000	0.000	0.000	0.000
270	A	299	PRO	0	0.004	0.010	28.464	0.258	0.258	0.000	0.000	0.000	0.000
271	A	300	PRO	0	0.034	0.023	31.952	-0.173	-0.173	0.000	0.000	0.000	0.000
272	A	301	VAL	0	0.021	0.009	32.538	0.034	0.034	0.000	0.000	0.000	0.000
273	A	302	THR	0	-0.002	-0.006	35.469	0.066	0.066	0.000	0.000	0.000	0.000
274	A	303	HIS	1	0.807	0.882	37.604	8.434	8.434	0.000	0.000	0.000	0.000
275	A	304	LEU	0	0.065	0.032	33.399	-0.185	-0.185	0.000	0.000	0.000	0.000
276	A	305	ASP	-1	-0.772	-0.857	35.384	-8.410	-8.410	0.000	0.000	0.000	0.000
277	A	306	LEU	0	0.028	0.029	33.799	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	307	THR	0	0.029	0.018	35.788	0.324	0.324	0.000	0.000	0.000	0.000
279	A	308	PRO	0	0.015	0.012	35.382	-0.308	-0.308	0.000	0.000	0.000	0.000
280	A	309	SER	0	0.014	-0.002	32.161	0.021	0.021	0.000	0.000	0.000	0.000
281	A	310	PRO	0	-0.003	-0.003	34.131	-0.035	-0.035	0.000	0.000	0.000	0.000
282	A	311	ASP	-1	-0.849	-0.917	36.951	-7.450	-7.450	0.000	0.000	0.000	0.000
283	A	312	VAL	0	-0.013	0.026	34.200	0.188	0.188	0.000	0.000	0.000	0.000
284	A	313	PRO	0	0.036	0.023	36.740	0.132	0.132	0.000	0.000	0.000	0.000
285	A	314	LEU	0	0.036	0.011	39.205	0.155	0.155	0.000	0.000	0.000	0.000
286	A	315	THR	0	-0.077	-0.045	39.920	0.248	0.248	0.000	0.000	0.000	0.000
287	A	316	ILE	0	-0.027	0.002	36.172	0.113	0.113	0.000	0.000	0.000	0.000
288	A	317	LEU	0	-0.013	0.007	40.791	0.133	0.133	0.000	0.000	0.000	0.000
289	A	318	LYS	1	0.957	0.975	44.036	7.116	7.116	0.000	0.000	0.000	0.000
290	A	319	ARG	1	0.774	0.881	40.555	7.796	7.796	0.000	0.000	0.000	0.000
291	A	320	LYS	1	0.866	0.937	40.488	8.020	8.020	0.000	0.000	0.000	0.000
292	A	321	LEU	0	-0.010	-0.004	45.443	0.115	0.115	0.000	0.000	0.000	0.000
293	A	322	LEU	0	-0.043	-0.020	47.879	0.131	0.131	0.000	0.000	0.000	0.000
294	A	323	ARG	1	0.823	0.900	45.025	7.047	7.047	0.000	0.000	0.000	0.000
295	A	324	THR	0	0.006	-0.017	48.637	0.128	0.128	0.000	0.000	0.000	0.000
296	A	325	ASN	0	-0.056	-0.052	50.914	0.202	0.202	0.000	0.000	0.000	0.000
297	A	326	ASP	-1	-0.797	-0.873	53.276	-5.877	-5.877	0.000	0.000	0.000	0.000
298	A	327	VAL	0	0.001	0.015	54.515	-0.059	-0.059	0.000	0.000	0.000	0.000
299	A	328	LYS	1	0.964	0.986	52.116	6.146	6.146	0.000	0.000	0.000	0.000
300	A	329	GLU	-1	-0.854	-0.907	49.242	-6.726	-6.726	0.000	0.000	0.000	0.000
301	A	330	SER	0	-0.018	-0.029	50.641	-0.106	-0.106	0.000	0.000	0.000	0.000
302	A	331	GLN	0	-0.046	-0.032	52.333	-0.067	-0.067	0.000	0.000	0.000	0.000
303	A	332	ASN	0	-0.042	-0.007	46.948	0.021	0.021	0.000	0.000	0.000	0.000
304	A	333	LEU	0	0.005	0.000	45.735	-0.109	-0.109	0.000	0.000	0.000	0.000
305	A	334	ILE	0	-0.004	-0.003	48.409	-0.069	-0.069	0.000	0.000	0.000	0.000
306	A	335	GLY	0	0.014	0.010	50.707	0.001	0.001	0.000	0.000	0.000	0.000
307	A	336	GLN	0	0.028	0.002	43.444	0.039	0.039	0.000	0.000	0.000	0.000
308	A	337	ILE	0	-0.019	-0.019	46.244	-0.098	-0.098	0.000	0.000	0.000	0.000
309	A	338	GLN	0	-0.066	-0.037	47.591	0.022	0.022	0.000	0.000	0.000	0.000
310	A	339	GLN	0	0.045	0.027	46.389	-0.089	-0.089	0.000	0.000	0.000	0.000
311	A	340	PHE	0	0.004	-0.002	39.979	-0.078	-0.078	0.000	0.000	0.000	0.000
312	A	341	LEU	0	-0.048	-0.018	45.265	-0.036	-0.036	0.000	0.000	0.000	0.000
313	A	342	ASP	-1	-0.851	-0.920	48.315	-6.254	-6.254	0.000	0.000	0.000	0.000
314	A	343	ALA	0	-0.010	-0.007	43.990	0.028	0.028	0.000	0.000	0.000	0.000
315	A	344	ARG	1	0.841	0.896	40.439	7.507	7.507	0.000	0.000	0.000	0.000
316	A	345	HIS	0	0.029	0.018	46.124	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	346	VAL	0	-0.007	-0.009	47.031	0.075	0.075	0.000	0.000	0.000	0.000
318	A	347	ILE	0	0.004	0.022	41.920	0.006	0.006	0.000	0.000	0.000	0.000
319	A	348	GLU	-1	-0.792	-0.862	45.513	-6.856	-6.856	0.000	0.000	0.000	0.000
320	A	349	LYS	1	0.914	0.964	47.303	5.964	5.964	0.000	0.000	0.000	0.000
321	A	350	SER	0	-0.007	-0.013	47.260	0.126	0.126	0.000	0.000	0.000	0.000
322	A	351	VAL	0	0.011	0.007	43.870	0.039	0.039	0.000	0.000	0.000	0.000
323	A	352	HIS	0	0.012	-0.005	46.802	0.078	0.078	0.000	0.000	0.000	0.000
324	A	353	LYS	1	0.894	0.969	49.978	5.989	5.989	0.000	0.000	0.000	0.000
325	A	354	ILE	0	0.018	-0.003	45.741	0.093	0.093	0.000	0.000	0.000	0.000
326	A	355	VAL	0	0.041	0.022	47.185	0.049	0.049	0.000	0.000	0.000	0.000
327	A	356	SER	0	-0.031	-0.024	49.585	0.114	0.114	0.000	0.000	0.000	0.000
328	A	357	LEU	0	-0.099	-0.044	52.159	0.123	0.123	0.000	0.000	0.000	0.000
329	A	358	LEU	0	-0.062	-0.009	47.343	0.059	0.059	0.000	0.000	0.000	0.000
330	A	359	ALA	0	0.001	0.004	50.853	0.034	0.034	0.000	0.000	0.000	0.000
331	A	360	GLY	0	-0.012	0.017	52.880	0.091	0.091	0.000	0.000	0.000	0.000
332	A	361	PHE	0	-0.010	-0.026	55.097	-0.065	-0.065	0.000	0.000	0.000	0.000
333	A	362	GLY	0	0.034	0.011	55.980	0.103	0.103	0.000	0.000	0.000	0.000
334	A	363	GLU	-1	-0.818	-0.902	53.649	-5.917	-5.917	0.000	0.000	0.000	0.000
335	A	364	THR	0	-0.027	-0.017	50.810	-0.092	-0.092	0.000	0.000	0.000	0.000
336	A	365	ALA	0	0.010	0.012	50.166	-0.130	-0.130	0.000	0.000	0.000	0.000
337	A	366	GLU	-1	-0.851	-0.904	50.073	-6.312	-6.312	0.000	0.000	0.000	0.000
338	A	367	ARG	1	0.829	0.894	47.303	6.084	6.084	0.000	0.000	0.000	0.000
339	A	368	HIS	0	-0.022	-0.019	45.706	-0.245	-0.245	0.000	0.000	0.000	0.000
340	A	369	LEU	0	-0.022	-0.005	44.822	-0.191	-0.191	0.000	0.000	0.000	0.000
341	A	370	SER	0	-0.027	-0.023	44.968	-0.207	-0.207	0.000	0.000	0.000	0.000
342	A	371	GLU	-1	-0.884	-0.916	43.871	-6.628	-6.628	0.000	0.000	0.000	0.000
343	A	372	ARG	1	0.794	0.867	35.606	8.098	8.098	0.000	0.000	0.000	0.000
344	A	373	THR	0	0.001	0.019	39.823	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	374	MET	0	-0.068	-0.035	34.028	-0.201	-0.201	0.000	0.000	0.000	0.000
346	A	375	LEU	0	-0.017	-0.001	31.786	0.051	0.051	0.000	0.000	0.000	0.000
347	A	376	THR	0	-0.118	-0.080	33.737	-0.233	-0.233	0.000	0.000	0.000	0.000
348	A	377	ALA	0	0.035	0.014	35.394	-0.136	-0.136	0.000	0.000	0.000	0.000
349	A	378	HIS	0	-0.044	-0.048	30.785	-0.140	-0.140	0.000	0.000	0.000	0.000
350	A	379	ASP	-1	-0.815	-0.879	33.673	-9.423	-9.423	0.000	0.000	0.000	0.000
351	A	380	CYS	0	0.071	0.048	35.346	0.125	0.125	0.000	0.000	0.000	0.000
352	A	381	TYR	0	-0.004	-0.026	32.809	0.103	0.103	0.000	0.000	0.000	0.000
353	A	382	GLN	0	-0.040	-0.026	29.831	-0.190	-0.190	0.000	0.000	0.000	0.000
354	A	383	GLU	-1	-0.917	-0.946	34.427	-8.197	-8.197	0.000	0.000	0.000	0.000
355	A	384	ALA	0	0.070	0.025	37.610	0.057	0.057	0.000	0.000	0.000	0.000
356	A	385	VAL	0	-0.039	-0.020	33.782	0.125	0.125	0.000	0.000	0.000	0.000
357	A	386	THR	0	0.003	-0.005	34.923	-0.068	-0.068	0.000	0.000	0.000	0.000
358	A	387	HIS	0	-0.021	-0.010	36.726	-0.042	-0.042	0.000	0.000	0.000	0.000
359	A	388	PHE	0	0.045	-0.015	39.328	0.142	0.142	0.000	0.000	0.000	0.000
360	A	389	ARG	1	0.755	0.841	31.478	9.884	9.884	0.000	0.000	0.000	0.000
361	A	390	THR	0	-0.066	-0.051	38.067	0.046	0.046	0.000	0.000	0.000	0.000
362	A	391	HIS	1	0.829	0.932	40.545	7.519	7.519	0.000	0.000	0.000	0.000
363	A	392	CYS	0	-0.063	-0.011	42.796	0.283	0.283	0.000	0.000	0.000	0.000
364	A	393	PHE	0	0.010	-0.001	41.280	0.081	0.081	0.000	0.000	0.000	0.000
365	A	394	ASN	0	0.072	0.040	36.110	-0.334	-0.334	0.000	0.000	0.000	0.000
366	A	395	TRP	0	-0.025	-0.042	32.288	0.205	0.205	0.000	0.000	0.000	0.000
367	A	396	HIS	1	0.784	0.907	30.224	10.059	10.059	0.000	0.000	0.000	0.000
368	A	397	SER	0	-0.016	0.015	34.350	0.000	0.000	0.000	0.000	0.000	0.000
369	A	398	VAL	0	0.071	0.018	35.836	0.143	0.143	0.000	0.000	0.000	0.000
370	A	399	THR	0	-0.013	-0.011	37.220	0.072	0.072	0.000	0.000	0.000	0.000
371	A	400	TYR	0	-0.013	-0.018	39.458	0.246	0.246	0.000	0.000	0.000	0.000
372	A	401	GLU	-1	-0.797	-0.888	34.137	-9.251	-9.251	0.000	0.000	0.000	0.000
373	A	402	HIS	0	-0.081	-0.062	36.988	-0.253	-0.253	0.000	0.000	0.000	0.000
374	A	403	ALA	0	0.020	0.010	38.728	0.074	0.074	0.000	0.000	0.000	0.000
375	A	404	LEU	0	0.015	0.009	32.657	0.018	0.018	0.000	0.000	0.000	0.000
376	A	405	ARG	1	0.814	0.889	35.218	8.378	8.378	0.000	0.000	0.000	0.000
377	A	406	TYR	0	-0.025	-0.044	37.977	0.112	0.112	0.000	0.000	0.000	0.000
378	A	407	LEU	0	0.010	0.018	34.324	0.117	0.117	0.000	0.000	0.000	0.000
379	A	408	TYR	0	-0.066	-0.057	37.423	-0.073	-0.073	0.000	0.000	0.000	0.000
380	A	409	VAL	0	0.013	0.021	38.334	0.087	0.087	0.000	0.000	0.000	0.000
381	A	410	LEU	0	0.006	-0.010	38.710	0.129	0.129	0.000	0.000	0.000	0.000
382	A	411	ALA	0	0.008	0.016	36.913	-0.019	-0.019	0.000	0.000	0.000	0.000
383	A	412	ASN	0	-0.044	-0.033	38.870	-0.040	-0.040	0.000	0.000	0.000	0.000
384	A	413	LEU	0	-0.040	-0.024	42.163	0.152	0.152	0.000	0.000	0.000	0.000
385	A	415	GLU	-1	-0.772	-0.855	37.791	-8.152	-8.152	0.000	0.000	0.000	0.000
386	A	416	ALA	0	-0.035	-0.008	41.613	0.131	0.131	0.000	0.000	0.000	0.000
387	A	417	PRO	0	-0.033	-0.022	44.778	0.035	0.035	0.000	0.000	0.000	0.000
388	A	418	TYR	0	0.039	0.020	45.566	0.233	0.233	0.000	0.000	0.000	0.000
389	A	419	PRO	0	0.001	-0.004	45.310	-0.136	-0.136	0.000	0.000	0.000	0.000
390	A	420	ILE	0	0.080	0.051	41.127	0.118	0.118	0.000	0.000	0.000	0.000
391	A	421	ASP	-1	-0.842	-0.922	44.203	-6.811	-6.811	0.000	0.000	0.000	0.000
392	A	422	ARG	1	0.758	0.866	47.161	6.297	6.297	0.000	0.000	0.000	0.000
393	A	423	ILE	0	0.004	0.005	43.261	0.106	0.106	0.000	0.000	0.000	0.000
394	A	424	GLU	-1	-0.829	-0.927	41.788	-7.504	-7.504	0.000	0.000	0.000	0.000
395	A	425	MET	0	0.036	0.029	45.886	0.149	0.149	0.000	0.000	0.000	0.000
396	A	426	ALA	0	-0.059	-0.016	48.643	0.177	0.177	0.000	0.000	0.000	0.000
397	A	427	MET	0	-0.004	0.008	41.990	0.054	0.054	0.000	0.000	0.000	0.000
398	A	428	ASP	-1	-0.799	-0.889	47.328	-6.785	-6.785	0.000	0.000	0.000	0.000
399	A	429	LYS	1	0.781	0.876	49.710	6.174	6.174	0.000	0.000	0.000	0.000
400	A	430	VAL	0	-0.110	-0.064	49.717	0.165	0.165	0.000	0.000	0.000	0.000
401	A	432	LEU	0	0.006	0.040	49.143	-0.051	-0.051	0.000	0.000	0.000	0.000
402	A	433	SER	0	-0.047	-0.037	49.449	0.119	0.119	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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