FMO DATABASE

FMODB ID: L7N49

Calculation Name: 2WN5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WN5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KH42

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

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	397
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6985799.843836
FMO2-HF: Nuclear repulsion	6828095.308358
FMO2-HF: Total energy	-157704.535478
FMO2-MP2: Total energy	-158173.147249

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:24:LYS)

Summations of interaction energy for fragment #1(A:24: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.
-87.605	-87.912	29.255	-14.777	-14.172	-0.162

Interaction energy analysis for fragmet #1(A:24:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.863 / q_NPA : 0.902

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	26	TRP	0	0.011	0.005	2.727	-2.604	1.127	0.203	-1.530	-2.404	-0.004
4	A	27	GLU	-1	-0.773	-0.851	1.774	-149.917	-156.033	27.439	-11.749	-9.575	-0.144
5	A	28	ARG	1	0.907	0.962	4.854	34.142	34.142	0.000	0.000	0.000	0.000
6	A	29	LYS	1	0.815	0.892	6.547	29.880	29.880	0.000	0.000	0.000	0.000
7	A	30	GLU	-1	-0.782	-0.848	8.333	-22.749	-22.749	0.000	0.000	0.000	0.000
8	A	31	ALA	0	-0.010	-0.009	8.319	2.673	2.673	0.000	0.000	0.000	0.000
9	A	32	GLU	-1	-0.803	-0.895	10.133	-22.674	-22.674	0.000	0.000	0.000	0.000
10	A	33	ARG	1	0.765	0.841	12.653	24.003	24.003	0.000	0.000	0.000	0.000
11	A	34	ILE	0	-0.037	-0.025	12.676	1.971	1.971	0.000	0.000	0.000	0.000
12	A	35	GLU	-1	-0.725	-0.851	13.254	-20.662	-20.662	0.000	0.000	0.000	0.000
13	A	36	GLN	0	-0.046	-0.024	16.241	1.620	1.620	0.000	0.000	0.000	0.000
14	A	37	LYS	1	0.803	0.901	17.118	18.684	18.684	0.000	0.000	0.000	0.000
15	A	38	LEU	0	-0.063	-0.009	17.756	0.639	0.639	0.000	0.000	0.000	0.000
16	A	39	GLU	-1	-0.812	-0.901	21.452	-12.023	-12.023	0.000	0.000	0.000	0.000
17	A	40	ARG	1	0.900	0.930	23.868	11.898	11.898	0.000	0.000	0.000	0.000
18	A	41	SER	0	0.058	0.004	25.200	-0.232	-0.232	0.000	0.000	0.000	0.000
19	A	42	GLU	-1	-0.737	-0.852	22.179	-13.993	-13.993	0.000	0.000	0.000	0.000
20	A	43	LYS	1	0.821	0.910	20.090	14.414	14.414	0.000	0.000	0.000	0.000
21	A	44	GLU	-1	-0.955	-0.964	21.398	-11.722	-11.722	0.000	0.000	0.000	0.000
22	A	45	ALA	0	0.071	0.043	23.324	-0.132	-0.132	0.000	0.000	0.000	0.000
23	A	46	LEU	0	-0.064	-0.037	15.938	-0.387	-0.387	0.000	0.000	0.000	0.000
24	A	47	GLU	-1	-0.853	-0.936	18.490	-17.049	-17.049	0.000	0.000	0.000	0.000
25	A	48	SER	0	-0.021	-0.011	20.606	-0.159	-0.159	0.000	0.000	0.000	0.000
26	A	49	TYR	0	-0.069	-0.059	15.968	0.651	0.651	0.000	0.000	0.000	0.000
27	A	50	LYS	1	0.779	0.880	15.067	19.155	19.155	0.000	0.000	0.000	0.000
28	A	51	LYS	1	0.815	0.904	18.178	14.300	14.300	0.000	0.000	0.000	0.000
29	A	52	ASP	-1	-0.771	-0.862	21.373	-11.854	-11.854	0.000	0.000	0.000	0.000
30	A	53	SER	0	0.043	0.038	17.959	0.709	0.709	0.000	0.000	0.000	0.000
31	A	54	VAL	0	-0.010	0.004	20.462	0.222	0.222	0.000	0.000	0.000	0.000
32	A	55	GLU	-1	-0.778	-0.891	22.494	-11.331	-11.331	0.000	0.000	0.000	0.000
33	A	56	ILE	0	-0.005	0.014	22.730	0.417	0.417	0.000	0.000	0.000	0.000
34	A	57	SER	0	0.006	-0.013	20.502	0.056	0.056	0.000	0.000	0.000	0.000
35	A	58	LYS	1	0.832	0.918	22.798	12.333	12.333	0.000	0.000	0.000	0.000
36	A	59	TYR	0	-0.044	-0.040	26.000	0.453	0.453	0.000	0.000	0.000	0.000
37	A	60	SER	0	-0.043	-0.038	23.913	0.135	0.135	0.000	0.000	0.000	0.000
38	A	61	GLN	0	-0.074	-0.027	23.761	0.330	0.330	0.000	0.000	0.000	0.000
39	A	62	THR	0	-0.008	-0.018	27.224	0.380	0.380	0.000	0.000	0.000	0.000
40	A	63	ARG	1	0.761	0.845	28.750	10.761	10.761	0.000	0.000	0.000	0.000
41	A	64	ASN	0	-0.003	-0.014	31.413	0.083	0.083	0.000	0.000	0.000	0.000
42	A	65	TYR	0	0.011	0.019	31.693	0.398	0.398	0.000	0.000	0.000	0.000
43	A	66	PHE	0	-0.037	0.000	34.080	0.330	0.330	0.000	0.000	0.000	0.000
44	A	67	TYR	0	0.024	-0.010	38.273	0.045	0.045	0.000	0.000	0.000	0.000
45	A	68	ASP	-1	-0.795	-0.896	39.294	-7.728	-7.728	0.000	0.000	0.000	0.000
46	A	69	TYR	0	0.000	-0.016	39.484	-0.163	-0.163	0.000	0.000	0.000	0.000
47	A	70	GLN	0	-0.021	-0.006	38.846	-0.073	-0.073	0.000	0.000	0.000	0.000
48	A	71	ILE	0	-0.024	-0.006	34.088	-0.166	-0.166	0.000	0.000	0.000	0.000
49	A	72	GLU	-1	-0.896	-0.942	35.490	-9.061	-9.061	0.000	0.000	0.000	0.000
50	A	73	ALA	0	-0.031	-0.012	37.131	-0.083	-0.083	0.000	0.000	0.000	0.000
51	A	74	ASN	0	-0.020	0.005	32.975	-0.243	-0.243	0.000	0.000	0.000	0.000
52	A	75	SER	0	0.028	0.004	33.452	-0.171	-0.171	0.000	0.000	0.000	0.000
53	A	76	ARG	1	0.843	0.901	26.960	11.250	11.250	0.000	0.000	0.000	0.000
54	A	77	GLU	-1	-0.734	-0.792	29.012	-10.656	-10.656	0.000	0.000	0.000	0.000
55	A	78	LYS	1	0.885	0.916	30.037	8.854	8.854	0.000	0.000	0.000	0.000
56	A	79	GLU	-1	-0.766	-0.874	25.933	-12.418	-12.418	0.000	0.000	0.000	0.000
57	A	80	TYR	0	-0.088	-0.067	25.274	-0.335	-0.335	0.000	0.000	0.000	0.000
58	A	81	LYS	1	0.847	0.904	25.589	9.357	9.357	0.000	0.000	0.000	0.000
59	A	82	GLU	-1	-0.797	-0.872	25.561	-11.870	-11.870	0.000	0.000	0.000	0.000
60	A	83	LEU	0	0.014	0.009	18.996	-0.554	-0.554	0.000	0.000	0.000	0.000
61	A	84	ARG	1	0.920	0.962	21.364	10.828	10.828	0.000	0.000	0.000	0.000
62	A	85	ASN	0	-0.070	-0.037	22.797	-0.317	-0.317	0.000	0.000	0.000	0.000
63	A	86	ALA	0	0.039	0.018	19.936	-0.302	-0.302	0.000	0.000	0.000	0.000
64	A	87	ILE	0	0.001	0.002	17.309	-0.712	-0.712	0.000	0.000	0.000	0.000
65	A	88	SER	0	-0.094	-0.042	18.702	-0.434	-0.434	0.000	0.000	0.000	0.000
66	A	89	LYS	1	0.768	0.870	19.756	13.860	13.860	0.000	0.000	0.000	0.000
67	A	90	ASN	0	-0.058	-0.029	13.689	0.694	0.694	0.000	0.000	0.000	0.000
68	A	91	LYS	1	0.951	1.000	16.829	12.989	12.989	0.000	0.000	0.000	0.000
69	A	92	ILE	0	-0.024	0.000	14.250	-0.237	-0.237	0.000	0.000	0.000	0.000
70	A	93	ASP	-1	-0.766	-0.879	16.918	-14.200	-14.200	0.000	0.000	0.000	0.000
71	A	94	LYS	1	0.914	0.965	13.796	22.306	22.306	0.000	0.000	0.000	0.000
72	A	95	PRO	0	-0.009	-0.017	17.172	-0.680	-0.680	0.000	0.000	0.000	0.000
73	A	96	MET	0	-0.039	-0.012	11.601	-1.274	-1.274	0.000	0.000	0.000	0.000
74	A	97	TYR	0	0.030	0.014	13.225	1.502	1.502	0.000	0.000	0.000	0.000
75	A	98	VAL	0	0.003	0.008	11.155	-2.277	-2.277	0.000	0.000	0.000	0.000
76	A	99	TYR	0	-0.005	-0.011	9.627	3.394	3.394	0.000	0.000	0.000	0.000
77	A	100	TYR	0	0.034	0.007	11.592	-1.069	-1.069	0.000	0.000	0.000	0.000
78	A	101	PHE	0	0.047	0.030	13.209	0.998	0.998	0.000	0.000	0.000	0.000
79	A	102	GLU	-1	-0.800	-0.910	16.801	-15.116	-15.116	0.000	0.000	0.000	0.000
80	A	103	SER	0	0.043	0.034	20.325	0.240	0.240	0.000	0.000	0.000	0.000
81	A	104	PRO	0	0.034	-0.002	23.793	0.027	0.027	0.000	0.000	0.000	0.000
82	A	105	GLU	-1	-0.835	-0.897	26.156	-10.236	-10.236	0.000	0.000	0.000	0.000
83	A	106	LYS	1	0.887	0.951	24.009	12.357	12.357	0.000	0.000	0.000	0.000
84	A	107	PHE	0	-0.031	-0.038	22.503	0.023	0.023	0.000	0.000	0.000	0.000
85	A	108	ALA	0	0.023	0.012	28.165	0.217	0.217	0.000	0.000	0.000	0.000
86	A	109	PHE	0	-0.058	-0.018	29.116	0.315	0.315	0.000	0.000	0.000	0.000
87	A	110	ASN	0	-0.023	-0.028	30.300	-0.474	-0.474	0.000	0.000	0.000	0.000
88	A	111	LYS	1	0.905	0.949	31.502	9.423	9.423	0.000	0.000	0.000	0.000
89	A	112	VAL	0	0.014	0.012	29.137	-0.329	-0.329	0.000	0.000	0.000	0.000
90	A	113	ILE	0	-0.006	-0.006	24.859	0.284	0.284	0.000	0.000	0.000	0.000
91	A	114	ARG	1	0.827	0.900	21.388	14.040	14.040	0.000	0.000	0.000	0.000
92	A	115	THR	0	0.012	-0.014	27.528	-0.222	-0.222	0.000	0.000	0.000	0.000
93	A	116	GLU	-1	-0.728	-0.874	22.694	-14.354	-14.354	0.000	0.000	0.000	0.000
94	A	117	ASN	0	-0.005	0.015	24.788	-0.461	-0.461	0.000	0.000	0.000	0.000
95	A	118	GLN	0	0.014	0.032	27.304	0.038	0.038	0.000	0.000	0.000	0.000
96	A	119	ASN	0	0.061	0.028	24.614	-0.836	-0.836	0.000	0.000	0.000	0.000
97	A	120	GLU	-1	-0.891	-0.952	24.702	-11.748	-11.748	0.000	0.000	0.000	0.000
98	A	121	ILE	0	-0.018	0.007	23.682	0.110	0.110	0.000	0.000	0.000	0.000
99	A	122	SER	0	0.021	0.004	27.744	-0.049	-0.049	0.000	0.000	0.000	0.000
100	A	123	LEU	0	0.069	0.004	29.795	-0.225	-0.225	0.000	0.000	0.000	0.000
101	A	124	GLU	-1	-0.894	-0.940	31.735	-8.592	-8.592	0.000	0.000	0.000	0.000
102	A	125	LYS	1	0.826	0.928	29.580	9.790	9.790	0.000	0.000	0.000	0.000
103	A	126	PHE	0	0.026	0.008	23.706	-0.133	-0.133	0.000	0.000	0.000	0.000
104	A	127	ASN	0	-0.025	-0.021	29.406	-0.058	-0.058	0.000	0.000	0.000	0.000
105	A	128	GLU	-1	-0.713	-0.835	32.478	-9.214	-9.214	0.000	0.000	0.000	0.000
106	A	129	PHE	0	0.003	0.007	25.327	0.020	0.020	0.000	0.000	0.000	0.000
107	A	130	LYS	1	0.883	0.932	29.577	9.541	9.541	0.000	0.000	0.000	0.000
108	A	131	GLU	-1	-0.940	-0.971	30.426	-8.610	-8.610	0.000	0.000	0.000	0.000
109	A	132	THR	0	-0.032	-0.010	31.402	0.212	0.212	0.000	0.000	0.000	0.000
110	A	133	ILE	0	-0.029	-0.016	27.301	0.057	0.057	0.000	0.000	0.000	0.000
111	A	134	GLN	0	0.021	0.007	30.447	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	135	ASN	0	-0.047	-0.024	31.999	0.059	0.059	0.000	0.000	0.000	0.000
113	A	136	LYS	1	0.888	0.960	31.446	9.977	9.977	0.000	0.000	0.000	0.000
114	A	137	LEU	0	-0.052	-0.016	29.562	-0.379	-0.379	0.000	0.000	0.000	0.000
115	A	138	PHE	0	0.026	0.009	26.889	0.267	0.267	0.000	0.000	0.000	0.000
116	A	139	LYS	1	0.803	0.898	26.973	9.172	9.172	0.000	0.000	0.000	0.000
117	A	140	GLN	0	-0.038	-0.025	21.689	0.440	0.440	0.000	0.000	0.000	0.000
118	A	141	ASP	-1	-0.746	-0.852	24.581	-11.343	-11.343	0.000	0.000	0.000	0.000
119	A	142	GLY	0	0.056	0.029	23.373	-0.132	-0.132	0.000	0.000	0.000	0.000
120	A	143	PHE	0	-0.017	-0.023	19.112	-0.442	-0.442	0.000	0.000	0.000	0.000
121	A	144	LYS	1	0.851	0.922	15.864	16.908	16.908	0.000	0.000	0.000	0.000
122	A	145	ASP	-1	-0.738	-0.795	12.373	-23.074	-23.074	0.000	0.000	0.000	0.000
123	A	146	ILE	0	-0.088	-0.039	9.553	0.629	0.629	0.000	0.000	0.000	0.000
124	A	147	SER	0	0.050	0.020	6.586	-5.213	-5.213	0.000	0.000	0.000	0.000
125	A	148	LEU	0	0.016	-0.010	5.869	4.629	4.629	0.000	0.000	0.000	0.000
126	A	149	TYR	0	-0.100	-0.072	2.466	3.315	5.393	1.613	-1.498	-2.193	-0.014
127	A	150	GLU	-1	-0.927	-0.960	6.570	-22.201	-22.201	0.000	0.000	0.000	0.000
128	A	151	PRO	0	-0.029	0.001	8.136	-2.349	-2.349	0.000	0.000	0.000	0.000
129	A	152	GLY	0	0.063	0.015	9.535	2.217	2.217	0.000	0.000	0.000	0.000
130	A	153	LYS	1	0.833	0.898	10.874	19.061	19.061	0.000	0.000	0.000	0.000
131	A	154	GLY	0	-0.009	-0.005	10.740	-1.420	-1.420	0.000	0.000	0.000	0.000
132	A	155	ASP	-1	-0.836	-0.896	7.992	-36.176	-36.176	0.000	0.000	0.000	0.000
133	A	156	GLU	-1	-0.912	-0.954	10.838	-16.444	-16.444	0.000	0.000	0.000	0.000
134	A	157	LYS	1	0.778	0.870	13.349	21.176	21.176	0.000	0.000	0.000	0.000
135	A	158	PRO	0	0.024	0.017	16.115	1.032	1.032	0.000	0.000	0.000	0.000
136	A	159	THR	0	-0.043	-0.023	19.054	1.237	1.237	0.000	0.000	0.000	0.000
137	A	160	PRO	0	-0.002	-0.007	19.736	-0.744	-0.744	0.000	0.000	0.000	0.000
138	A	161	LEU	0	-0.050	-0.010	20.926	0.168	0.168	0.000	0.000	0.000	0.000
139	A	162	LEU	0	-0.002	0.002	13.373	-0.466	-0.466	0.000	0.000	0.000	0.000
140	A	163	MET	0	-0.013	0.005	17.000	0.831	0.831	0.000	0.000	0.000	0.000
141	A	164	HIS	0	0.054	0.020	13.737	-0.662	-0.662	0.000	0.000	0.000	0.000
142	A	165	LEU	0	-0.009	0.004	15.634	1.154	1.154	0.000	0.000	0.000	0.000
143	A	166	LYS	1	0.913	0.965	15.869	14.252	14.252	0.000	0.000	0.000	0.000
144	A	167	LEU	0	0.025	0.011	14.765	1.093	1.093	0.000	0.000	0.000	0.000
145	A	168	PRO	0	0.025	0.010	18.198	-0.360	-0.360	0.000	0.000	0.000	0.000
146	A	169	ARG	1	0.850	0.906	19.748	13.180	13.180	0.000	0.000	0.000	0.000
147	A	170	ASN	0	-0.015	-0.018	20.168	0.378	0.378	0.000	0.000	0.000	0.000
148	A	171	THR	0	-0.011	-0.007	17.757	0.697	0.697	0.000	0.000	0.000	0.000
149	A	172	GLY	0	-0.004	0.006	17.854	-0.689	-0.689	0.000	0.000	0.000	0.000
150	A	173	MET	0	-0.020	-0.016	11.752	-1.131	-1.131	0.000	0.000	0.000	0.000
151	A	174	LEU	0	0.044	0.021	13.909	-0.289	-0.289	0.000	0.000	0.000	0.000
152	A	175	PRO	0	-0.014	0.003	8.732	-0.261	-0.261	0.000	0.000	0.000	0.000
153	A	176	TYR	0	-0.061	-0.057	10.151	2.281	2.281	0.000	0.000	0.000	0.000
154	A	177	THR	0	-0.046	-0.032	9.224	-2.484	-2.484	0.000	0.000	0.000	0.000
155	A	178	ASN	0	0.070	0.022	10.470	2.830	2.830	0.000	0.000	0.000	0.000
156	A	179	THR	0	0.006	-0.013	12.059	-0.100	-0.100	0.000	0.000	0.000	0.000
157	A	180	ASN	0	-0.074	-0.026	10.109	-0.286	-0.286	0.000	0.000	0.000	0.000
158	A	181	ASN	0	0.040	0.015	7.404	-7.015	-7.015	0.000	0.000	0.000	0.000
159	A	182	VAL	0	-0.019	-0.010	4.980	2.848	2.848	0.000	0.000	0.000	0.000
160	A	183	SER	0	-0.023	-0.020	6.881	-3.335	-3.335	0.000	0.000	0.000	0.000
161	A	184	THR	0	-0.013	-0.019	7.807	-0.288	-0.288	0.000	0.000	0.000	0.000
162	A	185	LEU	0	0.004	0.021	10.202	0.809	0.809	0.000	0.000	0.000	0.000
163	A	186	ILE	0	-0.010	-0.008	13.938	0.034	0.034	0.000	0.000	0.000	0.000
164	A	187	GLU	-1	-0.784	-0.893	16.381	-12.876	-12.876	0.000	0.000	0.000	0.000
165	A	188	GLN	0	-0.083	-0.022	19.684	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	189	GLY	0	0.063	0.008	21.675	0.498	0.498	0.000	0.000	0.000	0.000
167	A	190	TYR	0	-0.015	0.001	19.293	0.083	0.083	0.000	0.000	0.000	0.000
168	A	191	SER	0	0.020	0.021	25.993	0.158	0.158	0.000	0.000	0.000	0.000
169	A	192	ILE	0	-0.037	-0.015	21.888	-0.378	-0.378	0.000	0.000	0.000	0.000
170	A	193	LYS	1	0.886	0.935	25.188	12.497	12.497	0.000	0.000	0.000	0.000
171	A	194	ILE	0	0.021	0.002	23.549	-0.598	-0.598	0.000	0.000	0.000	0.000
172	A	195	ASP	-1	-0.831	-0.877	24.406	-12.188	-12.188	0.000	0.000	0.000	0.000
173	A	196	LYS	1	0.936	0.974	23.074	13.475	13.475	0.000	0.000	0.000	0.000
174	A	197	ILE	0	-0.005	0.013	23.216	-0.578	-0.578	0.000	0.000	0.000	0.000
175	A	198	VAL	0	-0.024	-0.019	20.859	0.590	0.590	0.000	0.000	0.000	0.000
176	A	199	ARG	1	0.892	0.968	21.747	11.577	11.577	0.000	0.000	0.000	0.000
177	A	200	ILE	0	0.009	0.011	15.481	0.019	0.019	0.000	0.000	0.000	0.000
178	A	201	VAL	0	-0.015	-0.017	18.548	0.432	0.432	0.000	0.000	0.000	0.000
179	A	202	ILE	0	0.018	0.021	13.738	-0.692	-0.692	0.000	0.000	0.000	0.000
180	A	203	ASP	-1	-0.828	-0.914	16.085	-17.114	-17.114	0.000	0.000	0.000	0.000
181	A	204	GLY	0	-0.002	0.009	17.833	0.694	0.694	0.000	0.000	0.000	0.000
182	A	205	LYS	1	0.836	0.919	19.754	15.188	15.188	0.000	0.000	0.000	0.000
183	A	206	HIS	0	-0.009	-0.011	20.073	-0.631	-0.631	0.000	0.000	0.000	0.000
184	A	207	TYR	0	0.004	-0.005	18.246	0.049	0.049	0.000	0.000	0.000	0.000
185	A	208	ILE	0	0.011	-0.003	20.737	0.276	0.276	0.000	0.000	0.000	0.000
186	A	209	LYS	1	0.852	0.920	15.455	17.720	17.720	0.000	0.000	0.000	0.000
187	A	210	ALA	0	0.002	-0.018	19.299	0.774	0.774	0.000	0.000	0.000	0.000
188	A	211	GLU	-1	-0.882	-0.932	18.959	-16.307	-16.307	0.000	0.000	0.000	0.000
189	A	212	ALA	0	0.033	0.011	19.932	0.901	0.901	0.000	0.000	0.000	0.000
190	A	213	SER	0	-0.032	-0.043	20.552	-0.818	-0.818	0.000	0.000	0.000	0.000
191	A	214	VAL	0	0.002	0.001	21.138	0.342	0.342	0.000	0.000	0.000	0.000
192	A	215	VAL	0	-0.053	-0.020	23.892	0.290	0.290	0.000	0.000	0.000	0.000
193	A	216	SER	0	0.013	-0.011	27.339	-0.167	-0.167	0.000	0.000	0.000	0.000
194	A	217	SER	0	-0.014	-0.024	28.651	0.451	0.451	0.000	0.000	0.000	0.000
195	A	218	LEU	0	-0.012	0.017	30.880	-0.310	-0.310	0.000	0.000	0.000	0.000
196	A	219	ASP	-1	-0.742	-0.861	30.849	-9.800	-9.800	0.000	0.000	0.000	0.000
197	A	220	PHE	0	0.013	0.015	32.088	-0.245	-0.245	0.000	0.000	0.000	0.000
198	A	221	LYS	1	0.846	0.933	27.379	11.345	11.345	0.000	0.000	0.000	0.000
199	A	222	ASP	-1	-0.753	-0.857	32.978	-9.530	-9.530	0.000	0.000	0.000	0.000
200	A	223	ASP	-1	-0.874	-0.922	34.846	-8.582	-8.582	0.000	0.000	0.000	0.000
201	A	224	VAL	0	0.053	0.001	36.641	0.033	0.033	0.000	0.000	0.000	0.000
202	A	225	SER	0	-0.006	0.022	40.053	0.138	0.138	0.000	0.000	0.000	0.000
203	A	226	LYS	1	0.957	0.967	35.862	8.789	8.789	0.000	0.000	0.000	0.000
204	A	227	GLY	0	0.052	0.019	38.773	0.021	0.021	0.000	0.000	0.000	0.000
205	A	228	ASP	-1	-0.781	-0.852	39.639	-6.919	-6.919	0.000	0.000	0.000	0.000
206	A	229	SER	0	-0.059	-0.027	40.835	0.158	0.158	0.000	0.000	0.000	0.000
207	A	230	TRP	0	0.005	0.000	38.855	0.106	0.106	0.000	0.000	0.000	0.000
208	A	231	GLY	0	0.049	0.020	41.319	0.090	0.090	0.000	0.000	0.000	0.000
209	A	232	LYS	1	0.875	0.906	44.090	6.920	6.920	0.000	0.000	0.000	0.000
210	A	233	ALA	0	-0.058	-0.020	43.234	0.132	0.132	0.000	0.000	0.000	0.000
211	A	234	ASN	0	-0.108	-0.074	41.460	0.048	0.048	0.000	0.000	0.000	0.000
212	A	235	TYR	0	0.015	0.003	44.372	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	236	ASN	0	0.015	-0.003	48.609	0.136	0.136	0.000	0.000	0.000	0.000
214	A	237	ASP	-1	-0.891	-0.937	50.851	-6.294	-6.294	0.000	0.000	0.000	0.000
215	A	238	TRP	0	0.026	0.003	50.864	0.100	0.100	0.000	0.000	0.000	0.000
216	A	239	SER	0	0.065	0.014	52.886	0.093	0.093	0.000	0.000	0.000	0.000
217	A	240	ASN	0	-0.050	-0.033	56.210	0.140	0.140	0.000	0.000	0.000	0.000
218	A	241	LYS	1	0.781	0.906	50.483	6.500	6.500	0.000	0.000	0.000	0.000
219	A	242	LEU	0	-0.047	-0.003	55.192	0.011	0.011	0.000	0.000	0.000	0.000
220	A	243	THR	0	-0.012	-0.028	58.535	0.110	0.110	0.000	0.000	0.000	0.000
221	A	244	PRO	0	0.031	-0.004	61.996	-0.037	-0.037	0.000	0.000	0.000	0.000
222	A	245	ASN	0	0.019	0.008	64.234	0.024	0.024	0.000	0.000	0.000	0.000
223	A	246	GLU	-1	-0.723	-0.799	58.861	-5.596	-5.596	0.000	0.000	0.000	0.000
224	A	247	LEU	0	0.017	0.014	58.676	-0.056	-0.056	0.000	0.000	0.000	0.000
225	A	248	ALA	0	0.000	0.008	60.597	-0.032	-0.032	0.000	0.000	0.000	0.000
226	A	249	ASP	-1	-0.751	-0.867	61.283	-5.125	-5.125	0.000	0.000	0.000	0.000
227	A	250	VAL	0	-0.005	-0.008	55.754	-0.060	-0.060	0.000	0.000	0.000	0.000
228	A	251	ASN	0	-0.071	-0.054	58.020	-0.067	-0.067	0.000	0.000	0.000	0.000
229	A	252	ASP	-1	-0.807	-0.892	60.145	-5.054	-5.054	0.000	0.000	0.000	0.000
230	A	253	TYR	0	-0.010	-0.003	52.913	0.010	0.010	0.000	0.000	0.000	0.000
231	A	254	MET	0	-0.013	-0.020	54.800	-0.071	-0.071	0.000	0.000	0.000	0.000
232	A	255	ARG	1	0.888	0.955	57.196	5.140	5.140	0.000	0.000	0.000	0.000
233	A	256	GLY	0	-0.001	0.012	59.371	0.046	0.046	0.000	0.000	0.000	0.000
234	A	257	GLY	0	-0.014	-0.003	60.302	0.034	0.034	0.000	0.000	0.000	0.000
235	A	258	TYR	0	0.006	-0.004	55.648	0.023	0.023	0.000	0.000	0.000	0.000
236	A	259	THR	0	-0.035	-0.006	58.020	-0.067	-0.067	0.000	0.000	0.000	0.000
237	A	260	ALA	0	0.004	0.001	59.438	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	261	ILE	0	0.059	0.026	57.780	0.004	0.004	0.000	0.000	0.000	0.000
239	A	262	ASN	0	0.035	-0.005	54.446	-0.028	-0.028	0.000	0.000	0.000	0.000
240	A	263	ASN	0	0.002	-0.001	57.326	-0.121	-0.121	0.000	0.000	0.000	0.000
241	A	264	TYR	0	-0.023	-0.006	59.585	0.018	0.018	0.000	0.000	0.000	0.000
242	A	265	LEU	0	0.014	0.010	56.099	0.008	0.008	0.000	0.000	0.000	0.000
243	A	266	ILE	0	-0.073	-0.032	54.282	-0.035	-0.035	0.000	0.000	0.000	0.000
244	A	267	SER	0	-0.081	-0.051	57.231	0.007	0.007	0.000	0.000	0.000	0.000
245	A	268	ASN	0	-0.008	-0.009	59.639	0.062	0.062	0.000	0.000	0.000	0.000
246	A	269	GLY	0	0.060	0.037	60.947	0.072	0.072	0.000	0.000	0.000	0.000
247	A	270	PRO	0	0.001	-0.006	60.948	0.078	0.078	0.000	0.000	0.000	0.000
248	A	271	VAL	0	-0.053	-0.013	62.506	0.065	0.065	0.000	0.000	0.000	0.000
249	A	272	ASN	0	-0.080	-0.062	63.669	0.108	0.108	0.000	0.000	0.000	0.000
250	A	273	ASN	0	-0.051	-0.020	66.817	0.135	0.135	0.000	0.000	0.000	0.000
251	A	274	PRO	0	0.017	0.023	67.186	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	275	ASN	0	0.025	-0.004	66.804	0.121	0.121	0.000	0.000	0.000	0.000
253	A	276	PRO	0	0.041	0.026	66.787	-0.070	-0.070	0.000	0.000	0.000	0.000
254	A	277	GLU	-1	-0.880	-0.939	67.371	-4.898	-4.898	0.000	0.000	0.000	0.000
255	A	278	LEU	0	0.015	-0.005	63.263	-0.073	-0.073	0.000	0.000	0.000	0.000
256	A	279	ASP	-1	-0.822	-0.888	62.957	-5.166	-5.166	0.000	0.000	0.000	0.000
257	A	280	SER	0	-0.045	-0.024	62.631	-0.074	-0.074	0.000	0.000	0.000	0.000
258	A	281	LYS	1	0.818	0.906	62.041	4.947	4.947	0.000	0.000	0.000	0.000
259	A	282	ILE	0	-0.032	-0.012	57.655	-0.116	-0.116	0.000	0.000	0.000	0.000
260	A	283	THR	0	-0.013	-0.009	58.090	-0.120	-0.120	0.000	0.000	0.000	0.000
261	A	284	ASN	0	-0.055	-0.044	58.705	-0.100	-0.100	0.000	0.000	0.000	0.000
262	A	285	ILE	0	0.009	0.010	54.791	-0.087	-0.087	0.000	0.000	0.000	0.000
263	A	286	GLU	-1	-0.811	-0.892	53.615	-6.134	-6.134	0.000	0.000	0.000	0.000
264	A	287	ASN	0	-0.031	-0.026	53.794	-0.195	-0.195	0.000	0.000	0.000	0.000
265	A	288	ALA	0	0.026	0.012	54.882	-0.068	-0.068	0.000	0.000	0.000	0.000
266	A	289	LEU	0	-0.054	-0.028	49.804	-0.120	-0.120	0.000	0.000	0.000	0.000
267	A	290	LYS	1	0.816	0.902	49.794	5.944	5.944	0.000	0.000	0.000	0.000
268	A	291	ARG	1	0.744	0.867	51.187	5.757	5.757	0.000	0.000	0.000	0.000
269	A	292	GLU	-1	-0.845	-0.917	47.522	-6.653	-6.653	0.000	0.000	0.000	0.000
270	A	293	PRO	0	0.000	0.011	45.451	-0.108	-0.108	0.000	0.000	0.000	0.000
271	A	294	ILE	0	0.039	0.028	40.448	-0.107	-0.107	0.000	0.000	0.000	0.000
272	A	295	PRO	0	0.060	0.045	41.096	-0.163	-0.163	0.000	0.000	0.000	0.000
273	A	296	THR	0	-0.059	-0.041	35.378	-0.251	-0.251	0.000	0.000	0.000	0.000
274	A	297	ASN	0	-0.010	0.004	32.549	0.386	0.386	0.000	0.000	0.000	0.000
275	A	298	LEU	0	0.016	0.018	35.084	-0.207	-0.207	0.000	0.000	0.000	0.000
276	A	299	THR	0	-0.025	-0.013	33.305	0.029	0.029	0.000	0.000	0.000	0.000
277	A	300	VAL	0	0.002	0.011	35.818	0.053	0.053	0.000	0.000	0.000	0.000
278	A	301	TYR	0	-0.054	-0.057	33.407	-0.201	-0.201	0.000	0.000	0.000	0.000
279	A	302	ARG	1	0.863	0.904	39.782	7.070	7.070	0.000	0.000	0.000	0.000
280	A	303	ARG	1	0.836	0.947	38.914	7.883	7.883	0.000	0.000	0.000	0.000
281	A	304	SER	0	0.025	-0.006	43.900	0.157	0.157	0.000	0.000	0.000	0.000
282	A	305	GLY	0	-0.073	-0.039	45.799	-0.028	-0.028	0.000	0.000	0.000	0.000
283	A	306	PRO	0	0.006	-0.006	48.256	-0.061	-0.061	0.000	0.000	0.000	0.000
284	A	307	GLN	0	0.075	0.024	49.377	-0.158	-0.158	0.000	0.000	0.000	0.000
285	A	308	GLU	-1	-0.746	-0.805	47.424	-6.792	-6.792	0.000	0.000	0.000	0.000
286	A	309	PHE	0	0.033	0.001	42.487	-0.088	-0.088	0.000	0.000	0.000	0.000
287	A	310	GLY	0	-0.014	-0.003	47.803	-0.032	-0.032	0.000	0.000	0.000	0.000
288	A	311	LEU	0	-0.032	0.005	47.089	0.059	0.059	0.000	0.000	0.000	0.000
289	A	312	THR	0	0.015	-0.021	51.367	0.101	0.101	0.000	0.000	0.000	0.000
290	A	313	LEU	0	-0.008	-0.032	51.308	-0.112	-0.112	0.000	0.000	0.000	0.000
291	A	314	THR	0	0.011	0.007	52.739	-0.042	-0.042	0.000	0.000	0.000	0.000
292	A	315	SER	0	-0.016	0.023	51.527	0.060	0.060	0.000	0.000	0.000	0.000
293	A	316	PRO	0	0.031	0.017	51.067	-0.117	-0.117	0.000	0.000	0.000	0.000
294	A	317	GLU	-1	-0.807	-0.919	47.690	-6.477	-6.477	0.000	0.000	0.000	0.000
295	A	318	TYR	0	0.011	-0.002	46.227	-0.217	-0.217	0.000	0.000	0.000	0.000
296	A	319	ASP	-1	-0.861	-0.911	46.107	-7.080	-7.080	0.000	0.000	0.000	0.000
297	A	320	PHE	0	0.050	0.017	40.912	-0.034	-0.034	0.000	0.000	0.000	0.000
298	A	321	ASN	0	-0.056	-0.042	40.922	-0.389	-0.389	0.000	0.000	0.000	0.000
299	A	322	LYS	1	0.892	0.962	41.935	6.712	6.712	0.000	0.000	0.000	0.000
300	A	323	LEU	0	0.073	0.016	36.433	0.000	0.000	0.000	0.000	0.000	0.000
301	A	324	GLU	-1	-0.824	-0.915	40.146	-7.456	-7.456	0.000	0.000	0.000	0.000
302	A	325	ASN	0	-0.050	-0.043	42.691	0.074	0.074	0.000	0.000	0.000	0.000
303	A	326	ILE	0	-0.052	-0.017	36.879	0.010	0.010	0.000	0.000	0.000	0.000
304	A	327	ASP	-1	-0.879	-0.936	37.321	-8.705	-8.705	0.000	0.000	0.000	0.000
305	A	328	ALA	0	-0.022	-0.009	39.685	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	329	PHE	0	-0.028	-0.020	40.469	0.085	0.085	0.000	0.000	0.000	0.000
307	A	330	LYS	1	0.834	0.892	32.961	9.589	9.589	0.000	0.000	0.000	0.000
308	A	331	SER	0	-0.013	0.000	39.040	-0.063	-0.063	0.000	0.000	0.000	0.000
309	A	332	LYS	1	0.857	0.955	40.779	6.973	6.973	0.000	0.000	0.000	0.000
310	A	333	TRP	0	-0.017	-0.017	41.143	0.148	0.148	0.000	0.000	0.000	0.000
311	A	334	GLU	-1	-0.747	-0.875	34.129	-9.502	-9.502	0.000	0.000	0.000	0.000
312	A	335	GLY	0	-0.068	-0.030	37.320	0.048	0.048	0.000	0.000	0.000	0.000
313	A	336	GLN	0	-0.020	0.004	38.086	0.023	0.023	0.000	0.000	0.000	0.000
314	A	337	ALA	0	-0.055	-0.041	41.018	-0.133	-0.133	0.000	0.000	0.000	0.000
315	A	338	LEU	0	0.014	0.012	43.249	0.138	0.138	0.000	0.000	0.000	0.000
316	A	339	SER	0	-0.023	-0.018	44.953	-0.052	-0.052	0.000	0.000	0.000	0.000
317	A	340	TYR	0	-0.021	-0.040	45.099	-0.010	-0.010	0.000	0.000	0.000	0.000
318	A	341	PRO	0	0.029	0.023	49.894	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	342	ASN	0	-0.007	-0.004	51.063	0.082	0.082	0.000	0.000	0.000	0.000
320	A	343	PHE	0	0.043	0.016	51.535	-0.131	-0.131	0.000	0.000	0.000	0.000
321	A	344	ILE	0	-0.069	-0.024	45.760	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	345	SER	0	-0.041	-0.032	47.741	-0.108	-0.108	0.000	0.000	0.000	0.000
323	A	346	THR	0	-0.048	-0.040	42.680	-0.150	-0.150	0.000	0.000	0.000	0.000
324	A	347	SER	0	0.063	0.037	42.270	0.077	0.077	0.000	0.000	0.000	0.000
325	A	348	ILE	0	-0.017	-0.008	39.640	-0.188	-0.188	0.000	0.000	0.000	0.000
326	A	349	GLY	0	0.004	0.005	38.254	-0.253	-0.253	0.000	0.000	0.000	0.000
327	A	350	SER	0	-0.042	-0.042	35.541	0.050	0.050	0.000	0.000	0.000	0.000
328	A	351	VAL	0	-0.008	0.009	37.686	0.002	0.002	0.000	0.000	0.000	0.000
329	A	352	ASN	0	-0.067	-0.021	39.376	0.165	0.165	0.000	0.000	0.000	0.000
330	A	353	MET	0	0.064	0.016	42.090	0.006	0.006	0.000	0.000	0.000	0.000
331	A	354	SER	0	0.007	-0.011	45.647	0.028	0.028	0.000	0.000	0.000	0.000
332	A	355	ALA	0	0.002	0.016	48.854	0.083	0.083	0.000	0.000	0.000	0.000
333	A	356	PHE	0	0.010	-0.007	44.281	0.089	0.089	0.000	0.000	0.000	0.000
334	A	357	ALA	0	0.028	0.035	46.257	-0.134	-0.134	0.000	0.000	0.000	0.000
335	A	358	LYS	1	0.954	0.949	45.740	6.484	6.484	0.000	0.000	0.000	0.000
336	A	359	ARG	1	0.819	0.917	45.847	6.648	6.648	0.000	0.000	0.000	0.000
337	A	360	LYS	1	0.881	0.940	43.185	6.768	6.768	0.000	0.000	0.000	0.000
338	A	361	ILE	0	0.013	0.024	41.122	-0.194	-0.194	0.000	0.000	0.000	0.000
339	A	362	VAL	0	-0.009	0.001	37.918	0.176	0.176	0.000	0.000	0.000	0.000
340	A	363	LEU	0	-0.005	0.009	38.474	-0.225	-0.225	0.000	0.000	0.000	0.000
341	A	364	ARG	1	0.779	0.839	29.392	10.513	10.513	0.000	0.000	0.000	0.000
342	A	365	ILE	0	0.022	0.018	36.172	-0.177	-0.177	0.000	0.000	0.000	0.000
343	A	366	THR	0	-0.013	-0.008	33.134	-0.088	-0.088	0.000	0.000	0.000	0.000
344	A	367	ILE	0	0.017	0.005	36.151	0.136	0.136	0.000	0.000	0.000	0.000
345	A	368	PRO	0	0.001	0.006	37.217	-0.196	-0.196	0.000	0.000	0.000	0.000
346	A	369	LYS	1	0.898	0.945	37.401	8.631	8.631	0.000	0.000	0.000	0.000
347	A	370	GLY	0	-0.009	-0.007	39.328	0.012	0.012	0.000	0.000	0.000	0.000
348	A	371	SER	0	-0.042	-0.031	41.457	0.196	0.196	0.000	0.000	0.000	0.000
349	A	372	PRO	0	-0.009	-0.013	44.066	0.018	0.018	0.000	0.000	0.000	0.000
350	A	373	GLY	0	-0.012	-0.009	45.987	-0.141	-0.141	0.000	0.000	0.000	0.000
351	A	374	ALA	0	0.015	0.021	47.098	0.022	0.022	0.000	0.000	0.000	0.000
352	A	375	TYR	0	-0.078	-0.056	44.264	-0.082	-0.082	0.000	0.000	0.000	0.000
353	A	376	LEU	0	0.040	0.014	47.231	0.098	0.098	0.000	0.000	0.000	0.000
354	A	377	SER	0	0.006	0.012	47.935	0.078	0.078	0.000	0.000	0.000	0.000
355	A	378	ALA	0	-0.032	-0.010	48.982	-0.010	-0.010	0.000	0.000	0.000	0.000
356	A	379	ILE	0	-0.039	-0.007	50.509	0.089	0.089	0.000	0.000	0.000	0.000
357	A	380	PRO	0	-0.049	-0.024	54.199	-0.019	-0.019	0.000	0.000	0.000	0.000
358	A	381	GLY	0	0.024	0.003	55.184	0.109	0.109	0.000	0.000	0.000	0.000
359	A	382	TYR	0	-0.045	-0.009	53.545	0.084	0.084	0.000	0.000	0.000	0.000
360	A	383	ALA	0	0.006	-0.007	51.186	-0.104	-0.104	0.000	0.000	0.000	0.000
361	A	384	GLY	0	-0.010	-0.007	50.696	0.131	0.131	0.000	0.000	0.000	0.000
362	A	385	GLU	-1	-0.843	-0.942	47.120	-6.475	-6.475	0.000	0.000	0.000	0.000
363	A	386	TYR	0	-0.075	-0.027	43.579	-0.137	-0.137	0.000	0.000	0.000	0.000
364	A	387	GLU	-1	-0.816	-0.878	44.547	-6.648	-6.648	0.000	0.000	0.000	0.000
365	A	388	VAL	0	-0.013	-0.015	42.847	0.027	0.027	0.000	0.000	0.000	0.000
366	A	389	LEU	0	-0.018	0.015	45.894	-0.032	-0.032	0.000	0.000	0.000	0.000
367	A	390	LEU	0	0.016	-0.008	42.955	-0.068	-0.068	0.000	0.000	0.000	0.000
368	A	391	ASN	0	0.045	-0.008	47.586	0.206	0.206	0.000	0.000	0.000	0.000
369	A	392	HIS	0	-0.026	0.012	49.676	-0.058	-0.058	0.000	0.000	0.000	0.000
370	A	393	GLY	0	0.046	0.021	51.574	0.010	0.010	0.000	0.000	0.000	0.000
371	A	394	SER	0	-0.089	-0.046	45.978	-0.122	-0.122	0.000	0.000	0.000	0.000
372	A	395	LYS	1	0.955	0.973	44.520	7.080	7.080	0.000	0.000	0.000	0.000
373	A	396	PHE	0	0.027	0.002	41.017	-0.160	-0.160	0.000	0.000	0.000	0.000
374	A	397	LYS	1	0.891	0.962	35.736	9.017	9.017	0.000	0.000	0.000	0.000
375	A	398	ILE	0	0.037	0.017	37.172	-0.226	-0.226	0.000	0.000	0.000	0.000
376	A	399	ASN	0	-0.086	-0.047	32.396	0.073	0.073	0.000	0.000	0.000	0.000
377	A	400	LYS	1	0.822	0.915	29.170	10.366	10.366	0.000	0.000	0.000	0.000
378	A	401	ILE	0	-0.042	-0.009	33.199	0.189	0.189	0.000	0.000	0.000	0.000
379	A	402	ASP	-1	-0.842	-0.915	29.697	-11.030	-11.030	0.000	0.000	0.000	0.000
380	A	403	SER	0	-0.047	-0.030	32.858	0.413	0.413	0.000	0.000	0.000	0.000
381	A	404	TYR	0	0.035	0.016	32.923	-0.303	-0.303	0.000	0.000	0.000	0.000
382	A	405	LYS	1	0.847	0.910	34.644	8.434	8.434	0.000	0.000	0.000	0.000
383	A	406	ASP	-1	-0.832	-0.910	36.703	-8.067	-8.067	0.000	0.000	0.000	0.000
384	A	407	GLY	0	0.024	0.010	39.255	0.262	0.262	0.000	0.000	0.000	0.000
385	A	408	THR	0	0.010	-0.012	39.872	-0.165	-0.165	0.000	0.000	0.000	0.000
386	A	409	ILE	0	-0.030	0.001	42.149	0.033	0.033	0.000	0.000	0.000	0.000
387	A	410	THR	0	0.008	0.026	37.658	-0.179	-0.179	0.000	0.000	0.000	0.000
388	A	411	LYS	1	0.817	0.915	38.571	7.877	7.877	0.000	0.000	0.000	0.000
389	A	412	LEU	0	0.007	-0.002	37.235	-0.260	-0.260	0.000	0.000	0.000	0.000
390	A	413	ILE	0	-0.024	-0.001	33.063	0.183	0.183	0.000	0.000	0.000	0.000
391	A	414	VAL	0	0.009	-0.003	35.151	-0.181	-0.181	0.000	0.000	0.000	0.000
392	A	415	ASP	-1	-0.782	-0.863	31.095	-10.085	-10.085	0.000	0.000	0.000	0.000
393	A	416	ALA	0	0.038	0.000	34.544	0.023	0.023	0.000	0.000	0.000	0.000
394	A	417	THR	0	-0.013	-0.007	34.746	-0.186	-0.186	0.000	0.000	0.000	0.000
395	A	418	LEU	0	0.015	0.024	37.364	0.154	0.154	0.000	0.000	0.000	0.000
396	A	419	ILE	0	-0.058	-0.038	39.382	-0.158	-0.158	0.000	0.000	0.000	0.000
397	A	420	PRO	0	0.015	0.018	41.531	0.209	0.209	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:LYS)