FMO DATABASE

FMODB ID: 9M892

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7004341.147393
FMO2-HF: Nuclear repulsion	6846636.054767
FMO2-HF: Total energy	-157705.092627
FMO2-MP2: Total energy	-158173.757278

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.
-88.499	-89.253	29.528	-14.996	-13.778	-0.163

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 : 0.865 / q_NPA : 0.901

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	0.014	0.003	2.606	-2.009	1.407	0.291	-1.423	-2.284	-0.004
4	A	27	GLU	-1	-0.767	-0.841	1.764	-151.464	-158.064	28.285	-12.213	-9.472	-0.147
5	A	28	ARG	1	0.852	0.937	4.705	32.937	33.157	-0.001	-0.015	-0.204	0.000
6	A	29	LYS	1	0.804	0.872	6.305	30.418	30.418	0.000	0.000	0.000	0.000
7	A	30	GLU	-1	-0.797	-0.853	8.450	-22.501	-22.501	0.000	0.000	0.000	0.000
8	A	31	ALA	0	0.005	0.000	8.089	2.856	2.856	0.000	0.000	0.000	0.000
9	A	32	GLU	-1	-0.765	-0.871	9.881	-22.767	-22.767	0.000	0.000	0.000	0.000
10	A	33	ARG	1	0.783	0.857	12.415	24.080	24.080	0.000	0.000	0.000	0.000
11	A	34	ILE	0	-0.048	-0.031	12.650	1.950	1.950	0.000	0.000	0.000	0.000
12	A	35	GLU	-1	-0.718	-0.843	13.137	-20.654	-20.654	0.000	0.000	0.000	0.000
13	A	36	GLN	0	-0.009	-0.024	15.812	1.837	1.837	0.000	0.000	0.000	0.000
14	A	37	LYS	1	0.792	0.901	17.165	18.704	18.704	0.000	0.000	0.000	0.000
15	A	38	LEU	0	-0.036	0.002	17.645	0.644	0.644	0.000	0.000	0.000	0.000
16	A	39	GLU	-1	-0.823	-0.906	21.298	-12.062	-12.062	0.000	0.000	0.000	0.000
17	A	40	ARG	1	0.897	0.935	23.638	11.785	11.785	0.000	0.000	0.000	0.000
18	A	41	SER	0	0.085	0.021	25.045	-0.264	-0.264	0.000	0.000	0.000	0.000
19	A	42	GLU	-1	-0.743	-0.860	22.072	-14.148	-14.148	0.000	0.000	0.000	0.000
20	A	43	LYS	1	0.779	0.901	19.672	14.381	14.381	0.000	0.000	0.000	0.000
21	A	44	GLU	-1	-0.943	-0.955	21.143	-11.826	-11.826	0.000	0.000	0.000	0.000
22	A	45	ALA	0	0.075	0.039	23.254	-0.232	-0.232	0.000	0.000	0.000	0.000
23	A	46	LEU	0	-0.048	-0.026	15.712	-0.423	-0.423	0.000	0.000	0.000	0.000
24	A	47	GLU	-1	-0.840	-0.921	18.116	-17.380	-17.380	0.000	0.000	0.000	0.000
25	A	48	SER	0	-0.021	-0.017	20.293	-0.060	-0.060	0.000	0.000	0.000	0.000
26	A	49	TYR	0	-0.053	-0.058	15.749	0.561	0.561	0.000	0.000	0.000	0.000
27	A	50	LYS	1	0.739	0.849	14.851	19.334	19.334	0.000	0.000	0.000	0.000
28	A	51	LYS	1	0.817	0.897	17.785	14.549	14.549	0.000	0.000	0.000	0.000
29	A	52	ASP	-1	-0.759	-0.852	20.935	-11.882	-11.882	0.000	0.000	0.000	0.000
30	A	53	SER	0	0.042	0.037	17.759	0.770	0.770	0.000	0.000	0.000	0.000
31	A	54	VAL	0	-0.004	0.008	20.368	0.247	0.247	0.000	0.000	0.000	0.000
32	A	55	GLU	-1	-0.819	-0.892	22.274	-11.392	-11.392	0.000	0.000	0.000	0.000
33	A	56	ILE	0	-0.008	0.004	22.626	0.431	0.431	0.000	0.000	0.000	0.000
34	A	57	SER	0	0.011	-0.008	20.614	0.059	0.059	0.000	0.000	0.000	0.000
35	A	58	LYS	1	0.834	0.910	22.933	12.521	12.521	0.000	0.000	0.000	0.000
36	A	59	TYR	0	-0.013	-0.019	26.205	0.508	0.508	0.000	0.000	0.000	0.000
37	A	60	SER	0	-0.043	-0.031	24.040	0.147	0.147	0.000	0.000	0.000	0.000
38	A	61	GLN	0	-0.072	-0.034	23.541	0.366	0.366	0.000	0.000	0.000	0.000
39	A	62	THR	0	-0.026	-0.027	27.252	0.419	0.419	0.000	0.000	0.000	0.000
40	A	63	ARG	1	0.740	0.825	28.776	10.820	10.820	0.000	0.000	0.000	0.000
41	A	64	ASN	0	0.005	-0.012	31.134	0.074	0.074	0.000	0.000	0.000	0.000
42	A	65	TYR	0	0.011	0.030	31.423	0.395	0.395	0.000	0.000	0.000	0.000
43	A	66	PHE	0	-0.018	0.002	33.919	0.334	0.334	0.000	0.000	0.000	0.000
44	A	67	TYR	0	0.020	-0.011	38.147	0.069	0.069	0.000	0.000	0.000	0.000
45	A	68	ASP	-1	-0.816	-0.910	39.154	-7.768	-7.768	0.000	0.000	0.000	0.000
46	A	69	TYR	0	-0.003	-0.010	39.265	-0.177	-0.177	0.000	0.000	0.000	0.000
47	A	70	GLN	0	-0.033	-0.013	38.674	-0.073	-0.073	0.000	0.000	0.000	0.000
48	A	71	ILE	0	-0.016	0.006	33.977	-0.181	-0.181	0.000	0.000	0.000	0.000
49	A	72	GLU	-1	-0.821	-0.903	35.454	-9.219	-9.219	0.000	0.000	0.000	0.000
50	A	73	ALA	0	-0.026	-0.017	37.037	-0.060	-0.060	0.000	0.000	0.000	0.000
51	A	74	ASN	0	-0.029	-0.002	33.008	-0.234	-0.234	0.000	0.000	0.000	0.000
52	A	75	SER	0	0.022	0.003	32.872	-0.179	-0.179	0.000	0.000	0.000	0.000
53	A	76	ARG	1	0.850	0.897	26.770	11.294	11.294	0.000	0.000	0.000	0.000
54	A	77	GLU	-1	-0.726	-0.790	28.835	-10.613	-10.613	0.000	0.000	0.000	0.000
55	A	78	LYS	1	0.856	0.918	30.072	8.931	8.931	0.000	0.000	0.000	0.000
56	A	79	GLU	-1	-0.771	-0.870	25.808	-12.403	-12.403	0.000	0.000	0.000	0.000
57	A	80	TYR	0	-0.094	-0.077	25.423	-0.330	-0.330	0.000	0.000	0.000	0.000
58	A	81	LYS	1	0.791	0.871	25.756	9.329	9.329	0.000	0.000	0.000	0.000
59	A	82	GLU	-1	-0.768	-0.851	25.735	-11.851	-11.851	0.000	0.000	0.000	0.000
60	A	83	LEU	0	0.004	0.004	19.013	-0.547	-0.547	0.000	0.000	0.000	0.000
61	A	84	ARG	1	0.930	0.964	21.354	10.819	10.819	0.000	0.000	0.000	0.000
62	A	85	ASN	0	-0.077	-0.029	23.051	-0.287	-0.287	0.000	0.000	0.000	0.000
63	A	86	ALA	0	0.042	0.013	19.899	-0.343	-0.343	0.000	0.000	0.000	0.000
64	A	87	ILE	0	-0.028	-0.020	17.464	-0.773	-0.773	0.000	0.000	0.000	0.000
65	A	88	SER	0	-0.067	-0.040	18.987	-0.351	-0.351	0.000	0.000	0.000	0.000
66	A	89	LYS	1	0.727	0.856	19.948	13.743	13.743	0.000	0.000	0.000	0.000
67	A	90	ASN	0	-0.052	-0.023	13.901	0.511	0.511	0.000	0.000	0.000	0.000
68	A	91	LYS	1	0.916	0.963	17.499	13.962	13.962	0.000	0.000	0.000	0.000
69	A	92	ILE	0	-0.010	0.012	14.310	-0.377	-0.377	0.000	0.000	0.000	0.000
70	A	93	ASP	-1	-0.784	-0.878	17.018	-13.797	-13.797	0.000	0.000	0.000	0.000
71	A	94	LYS	1	0.892	0.938	14.470	21.465	21.465	0.000	0.000	0.000	0.000
72	A	95	PRO	0	0.009	-0.005	17.601	-0.661	-0.661	0.000	0.000	0.000	0.000
73	A	96	MET	0	-0.041	-0.007	11.978	-1.166	-1.166	0.000	0.000	0.000	0.000
74	A	97	TYR	0	0.033	0.021	13.792	1.423	1.423	0.000	0.000	0.000	0.000
75	A	98	VAL	0	0.011	0.011	11.543	-2.061	-2.061	0.000	0.000	0.000	0.000
76	A	99	TYR	0	-0.007	-0.009	9.879	3.061	3.061	0.000	0.000	0.000	0.000
77	A	100	TYR	0	0.008	-0.009	11.703	-1.402	-1.402	0.000	0.000	0.000	0.000
78	A	101	PHE	0	0.046	0.031	13.148	1.093	1.093	0.000	0.000	0.000	0.000
79	A	102	GLU	-1	-0.776	-0.892	16.784	-15.162	-15.162	0.000	0.000	0.000	0.000
80	A	103	SER	0	0.062	0.042	20.409	0.200	0.200	0.000	0.000	0.000	0.000
81	A	104	PRO	0	0.023	-0.001	23.900	0.065	0.065	0.000	0.000	0.000	0.000
82	A	105	GLU	-1	-0.839	-0.908	25.997	-10.278	-10.278	0.000	0.000	0.000	0.000
83	A	106	LYS	1	0.858	0.932	24.309	12.173	12.173	0.000	0.000	0.000	0.000
84	A	107	PHE	0	-0.020	-0.034	22.584	0.038	0.038	0.000	0.000	0.000	0.000
85	A	108	ALA	0	0.049	0.023	28.401	0.230	0.230	0.000	0.000	0.000	0.000
86	A	109	PHE	0	-0.057	-0.025	29.043	0.337	0.337	0.000	0.000	0.000	0.000
87	A	110	ASN	0	-0.024	-0.015	30.360	-0.436	-0.436	0.000	0.000	0.000	0.000
88	A	111	LYS	1	0.884	0.927	31.413	9.490	9.490	0.000	0.000	0.000	0.000
89	A	112	VAL	0	0.021	0.014	29.228	-0.345	-0.345	0.000	0.000	0.000	0.000
90	A	113	ILE	0	-0.012	-0.013	24.930	0.278	0.278	0.000	0.000	0.000	0.000
91	A	114	ARG	1	0.804	0.887	21.236	14.174	14.174	0.000	0.000	0.000	0.000
92	A	115	THR	0	0.022	-0.015	27.311	-0.291	-0.291	0.000	0.000	0.000	0.000
93	A	116	GLU	-1	-0.740	-0.860	22.041	-14.683	-14.683	0.000	0.000	0.000	0.000
94	A	117	ASN	0	-0.005	0.017	24.551	-0.382	-0.382	0.000	0.000	0.000	0.000
95	A	118	GLN	0	0.024	0.037	27.008	0.200	0.200	0.000	0.000	0.000	0.000
96	A	119	ASN	0	-0.006	-0.018	24.194	-0.925	-0.925	0.000	0.000	0.000	0.000
97	A	120	GLU	-1	-0.823	-0.906	24.441	-11.839	-11.839	0.000	0.000	0.000	0.000
98	A	121	ILE	0	-0.010	0.000	23.674	0.101	0.101	0.000	0.000	0.000	0.000
99	A	122	SER	0	0.023	0.012	27.802	-0.107	-0.107	0.000	0.000	0.000	0.000
100	A	123	LEU	0	0.066	0.007	29.835	-0.238	-0.238	0.000	0.000	0.000	0.000
101	A	124	GLU	-1	-0.892	-0.931	31.813	-8.700	-8.700	0.000	0.000	0.000	0.000
102	A	125	LYS	1	0.820	0.928	29.264	9.883	9.883	0.000	0.000	0.000	0.000
103	A	126	PHE	0	0.035	0.007	23.714	-0.165	-0.165	0.000	0.000	0.000	0.000
104	A	127	ASN	0	-0.026	-0.024	29.438	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	128	GLU	-1	-0.718	-0.829	32.691	-9.273	-9.273	0.000	0.000	0.000	0.000
106	A	129	PHE	0	0.000	0.002	25.219	0.013	0.013	0.000	0.000	0.000	0.000
107	A	130	LYS	1	0.822	0.904	29.787	9.376	9.376	0.000	0.000	0.000	0.000
108	A	131	GLU	-1	-0.854	-0.938	30.636	-8.741	-8.741	0.000	0.000	0.000	0.000
109	A	132	THR	0	-0.065	-0.023	31.531	0.195	0.195	0.000	0.000	0.000	0.000
110	A	133	ILE	0	-0.035	-0.021	27.549	0.009	0.009	0.000	0.000	0.000	0.000
111	A	134	GLN	0	0.027	0.016	30.560	0.011	0.011	0.000	0.000	0.000	0.000
112	A	135	ASN	0	-0.037	-0.025	32.535	0.044	0.044	0.000	0.000	0.000	0.000
113	A	136	LYS	1	0.851	0.957	31.411	10.078	10.078	0.000	0.000	0.000	0.000
114	A	137	LEU	0	-0.030	0.000	29.685	-0.329	-0.329	0.000	0.000	0.000	0.000
115	A	138	PHE	0	0.013	-0.003	26.829	0.226	0.226	0.000	0.000	0.000	0.000
116	A	139	LYS	1	0.813	0.904	26.861	9.266	9.266	0.000	0.000	0.000	0.000
117	A	140	GLN	0	-0.043	-0.027	21.216	0.507	0.507	0.000	0.000	0.000	0.000
118	A	141	ASP	-1	-0.748	-0.858	24.567	-11.399	-11.399	0.000	0.000	0.000	0.000
119	A	142	GLY	0	0.059	0.029	23.402	-0.273	-0.273	0.000	0.000	0.000	0.000
120	A	143	PHE	0	-0.018	-0.021	19.268	-0.434	-0.434	0.000	0.000	0.000	0.000
121	A	144	LYS	1	0.840	0.922	15.753	17.239	17.239	0.000	0.000	0.000	0.000
122	A	145	ASP	-1	-0.737	-0.795	12.120	-23.118	-23.118	0.000	0.000	0.000	0.000
123	A	146	ILE	0	-0.082	-0.036	10.028	0.850	0.850	0.000	0.000	0.000	0.000
124	A	147	SER	0	0.047	0.020	6.902	-5.006	-5.006	0.000	0.000	0.000	0.000
125	A	148	LEU	0	0.011	-0.012	6.210	4.573	4.573	0.000	0.000	0.000	0.000
126	A	149	TYR	0	-0.096	-0.069	2.555	3.290	5.500	0.953	-1.345	-1.818	-0.012
127	A	150	GLU	-1	-0.891	-0.950	6.786	-21.024	-21.024	0.000	0.000	0.000	0.000
128	A	151	PRO	0	-0.022	0.002	8.256	-2.225	-2.225	0.000	0.000	0.000	0.000
129	A	152	GLY	0	0.051	0.007	9.514	2.391	2.391	0.000	0.000	0.000	0.000
130	A	153	LYS	1	0.801	0.887	10.840	19.261	19.261	0.000	0.000	0.000	0.000
131	A	154	GLY	0	0.009	-0.004	9.984	-1.159	-1.159	0.000	0.000	0.000	0.000
132	A	155	ASP	-1	-0.853	-0.905	8.092	-35.706	-35.706	0.000	0.000	0.000	0.000
133	A	156	GLU	-1	-0.872	-0.926	10.789	-16.283	-16.283	0.000	0.000	0.000	0.000
134	A	157	LYS	1	0.781	0.860	13.234	20.813	20.813	0.000	0.000	0.000	0.000
135	A	158	PRO	0	0.038	0.029	16.091	1.007	1.007	0.000	0.000	0.000	0.000
136	A	159	THR	0	-0.027	-0.023	19.307	1.183	1.183	0.000	0.000	0.000	0.000
137	A	160	PRO	0	-0.014	-0.008	19.881	-0.740	-0.740	0.000	0.000	0.000	0.000
138	A	161	LEU	0	-0.046	-0.007	20.825	0.245	0.245	0.000	0.000	0.000	0.000
139	A	162	LEU	0	-0.001	0.005	13.306	-0.456	-0.456	0.000	0.000	0.000	0.000
140	A	163	MET	0	-0.002	0.009	17.379	0.799	0.799	0.000	0.000	0.000	0.000
141	A	164	HIS	0	0.051	0.018	13.902	-0.632	-0.632	0.000	0.000	0.000	0.000
142	A	165	LEU	0	0.011	0.022	16.109	0.985	0.985	0.000	0.000	0.000	0.000
143	A	166	LYS	1	0.908	0.947	16.319	14.127	14.127	0.000	0.000	0.000	0.000
144	A	167	LEU	0	0.052	0.025	15.135	1.124	1.124	0.000	0.000	0.000	0.000
145	A	168	PRO	0	0.014	0.003	18.644	-0.342	-0.342	0.000	0.000	0.000	0.000
146	A	169	ARG	1	0.859	0.910	19.965	13.104	13.104	0.000	0.000	0.000	0.000
147	A	170	ASN	0	0.031	0.009	20.635	0.339	0.339	0.000	0.000	0.000	0.000
148	A	171	THR	0	-0.013	-0.008	18.128	0.673	0.673	0.000	0.000	0.000	0.000
149	A	172	GLY	0	-0.002	0.006	18.418	-0.555	-0.555	0.000	0.000	0.000	0.000
150	A	173	MET	0	-0.017	-0.019	12.143	-1.023	-1.023	0.000	0.000	0.000	0.000
151	A	174	LEU	0	0.026	0.020	13.967	-0.327	-0.327	0.000	0.000	0.000	0.000
152	A	175	PRO	0	-0.026	-0.007	8.899	-0.303	-0.303	0.000	0.000	0.000	0.000
153	A	176	TYR	0	-0.066	-0.054	10.050	2.267	2.267	0.000	0.000	0.000	0.000
154	A	177	THR	0	-0.061	-0.041	8.837	-2.953	-2.953	0.000	0.000	0.000	0.000
155	A	178	ASN	0	0.036	0.017	10.506	3.010	3.010	0.000	0.000	0.000	0.000
156	A	179	THR	0	0.023	-0.011	11.622	-0.666	-0.666	0.000	0.000	0.000	0.000
157	A	180	ASN	0	-0.019	0.008	9.798	-0.372	-0.372	0.000	0.000	0.000	0.000
158	A	181	ASN	0	0.013	0.002	6.959	-6.858	-6.858	0.000	0.000	0.000	0.000
159	A	182	VAL	0	-0.022	-0.018	4.918	2.835	2.835	0.000	0.000	0.000	0.000
160	A	183	SER	0	-0.014	-0.020	7.022	-2.698	-2.698	0.000	0.000	0.000	0.000
161	A	184	THR	0	-0.015	-0.033	8.121	-1.201	-1.201	0.000	0.000	0.000	0.000
162	A	185	LEU	0	-0.005	0.025	10.124	0.655	0.655	0.000	0.000	0.000	0.000
163	A	186	ILE	0	-0.006	-0.003	13.890	0.037	0.037	0.000	0.000	0.000	0.000
164	A	187	GLU	-1	-0.781	-0.881	16.572	-12.757	-12.757	0.000	0.000	0.000	0.000
165	A	188	GLN	0	-0.069	-0.018	19.675	-0.268	-0.268	0.000	0.000	0.000	0.000
166	A	189	GLY	0	0.037	-0.004	21.754	0.510	0.510	0.000	0.000	0.000	0.000
167	A	190	TYR	0	0.005	0.007	19.530	0.142	0.142	0.000	0.000	0.000	0.000
168	A	191	SER	0	0.026	0.021	26.030	-0.071	-0.071	0.000	0.000	0.000	0.000
169	A	192	ILE	0	-0.037	-0.010	22.010	-0.424	-0.424	0.000	0.000	0.000	0.000
170	A	193	LYS	1	0.881	0.931	25.142	12.625	12.625	0.000	0.000	0.000	0.000
171	A	194	ILE	0	0.024	0.007	23.560	-0.599	-0.599	0.000	0.000	0.000	0.000
172	A	195	ASP	-1	-0.819	-0.882	24.245	-12.143	-12.143	0.000	0.000	0.000	0.000
173	A	196	LYS	1	0.880	0.944	23.015	13.597	13.597	0.000	0.000	0.000	0.000
174	A	197	ILE	0	0.007	0.013	23.122	-0.502	-0.502	0.000	0.000	0.000	0.000
175	A	198	VAL	0	-0.010	-0.005	20.544	0.572	0.572	0.000	0.000	0.000	0.000
176	A	199	ARG	1	0.893	0.965	21.742	11.650	11.650	0.000	0.000	0.000	0.000
177	A	200	ILE	0	0.011	0.013	15.573	0.148	0.148	0.000	0.000	0.000	0.000
178	A	201	VAL	0	-0.023	-0.026	18.359	0.613	0.613	0.000	0.000	0.000	0.000
179	A	202	ILE	0	0.005	0.017	13.498	-0.621	-0.621	0.000	0.000	0.000	0.000
180	A	203	ASP	-1	-0.829	-0.913	15.626	-17.639	-17.639	0.000	0.000	0.000	0.000
181	A	204	GLY	0	0.013	0.020	17.337	0.726	0.726	0.000	0.000	0.000	0.000
182	A	205	LYS	1	0.847	0.907	19.731	15.384	15.384	0.000	0.000	0.000	0.000
183	A	206	HIS	0	0.000	-0.009	19.716	-0.656	-0.656	0.000	0.000	0.000	0.000
184	A	207	TYR	0	-0.026	-0.017	18.092	0.031	0.031	0.000	0.000	0.000	0.000
185	A	208	ILE	0	-0.015	-0.008	20.566	0.156	0.156	0.000	0.000	0.000	0.000
186	A	209	LYS	1	0.850	0.932	15.320	17.865	17.865	0.000	0.000	0.000	0.000
187	A	210	ALA	0	0.014	-0.013	19.202	0.778	0.778	0.000	0.000	0.000	0.000
188	A	211	GLU	-1	-0.864	-0.932	19.016	-16.210	-16.210	0.000	0.000	0.000	0.000
189	A	212	ALA	0	0.014	0.003	20.073	0.922	0.922	0.000	0.000	0.000	0.000
190	A	213	SER	0	-0.044	-0.038	20.635	-0.870	-0.870	0.000	0.000	0.000	0.000
191	A	214	VAL	0	0.002	0.004	21.013	0.428	0.428	0.000	0.000	0.000	0.000
192	A	215	VAL	0	-0.059	-0.025	23.711	0.291	0.291	0.000	0.000	0.000	0.000
193	A	216	SER	0	0.010	-0.006	27.525	-0.059	-0.059	0.000	0.000	0.000	0.000
194	A	217	SER	0	-0.008	-0.023	28.804	0.470	0.470	0.000	0.000	0.000	0.000
195	A	218	LEU	0	-0.008	0.017	30.774	-0.319	-0.319	0.000	0.000	0.000	0.000
196	A	219	ASP	-1	-0.742	-0.858	30.762	-9.829	-9.829	0.000	0.000	0.000	0.000
197	A	220	PHE	0	0.005	0.016	31.934	-0.259	-0.259	0.000	0.000	0.000	0.000
198	A	221	LYS	1	0.846	0.935	27.291	11.395	11.395	0.000	0.000	0.000	0.000
199	A	222	ASP	-1	-0.734	-0.839	32.705	-9.601	-9.601	0.000	0.000	0.000	0.000
200	A	223	ASP	-1	-0.816	-0.874	34.797	-8.560	-8.560	0.000	0.000	0.000	0.000
201	A	224	VAL	0	0.044	-0.007	36.536	0.030	0.030	0.000	0.000	0.000	0.000
202	A	225	SER	0	-0.010	0.026	39.673	0.130	0.130	0.000	0.000	0.000	0.000
203	A	226	LYS	1	0.860	0.904	35.811	8.816	8.816	0.000	0.000	0.000	0.000
204	A	227	GLY	0	0.049	0.022	38.749	0.044	0.044	0.000	0.000	0.000	0.000
205	A	228	ASP	-1	-0.781	-0.850	39.698	-6.908	-6.908	0.000	0.000	0.000	0.000
206	A	229	SER	0	-0.047	-0.030	40.844	0.164	0.164	0.000	0.000	0.000	0.000
207	A	230	TRP	0	-0.016	-0.008	39.158	0.109	0.109	0.000	0.000	0.000	0.000
208	A	231	GLY	0	0.058	0.013	41.461	0.107	0.107	0.000	0.000	0.000	0.000
209	A	232	LYS	1	0.874	0.907	44.212	6.905	6.905	0.000	0.000	0.000	0.000
210	A	233	ALA	0	-0.051	-0.022	43.354	0.130	0.130	0.000	0.000	0.000	0.000
211	A	234	ASN	0	-0.102	-0.059	41.750	-0.035	-0.035	0.000	0.000	0.000	0.000
212	A	235	TYR	0	0.014	-0.006	44.533	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	236	ASN	0	0.012	-0.004	48.881	0.122	0.122	0.000	0.000	0.000	0.000
214	A	237	ASP	-1	-0.864	-0.921	51.239	-6.247	-6.247	0.000	0.000	0.000	0.000
215	A	238	TRP	0	0.026	0.004	50.957	0.112	0.112	0.000	0.000	0.000	0.000
216	A	239	SER	0	0.029	0.000	53.002	0.097	0.097	0.000	0.000	0.000	0.000
217	A	240	ASN	0	-0.062	-0.033	56.046	0.162	0.162	0.000	0.000	0.000	0.000
218	A	241	LYS	1	0.795	0.901	50.646	6.459	6.459	0.000	0.000	0.000	0.000
219	A	242	LEU	0	-0.040	0.008	55.310	0.008	0.008	0.000	0.000	0.000	0.000
220	A	243	THR	0	-0.009	-0.029	58.531	0.105	0.105	0.000	0.000	0.000	0.000
221	A	244	PRO	0	0.032	-0.008	62.012	-0.040	-0.040	0.000	0.000	0.000	0.000
222	A	245	ASN	0	0.016	0.014	64.230	0.020	0.020	0.000	0.000	0.000	0.000
223	A	246	GLU	-1	-0.713	-0.794	58.781	-5.588	-5.588	0.000	0.000	0.000	0.000
224	A	247	LEU	0	0.014	0.015	58.823	-0.068	-0.068	0.000	0.000	0.000	0.000
225	A	248	ALA	0	0.000	0.009	60.537	-0.032	-0.032	0.000	0.000	0.000	0.000
226	A	249	ASP	-1	-0.754	-0.870	61.267	-5.143	-5.143	0.000	0.000	0.000	0.000
227	A	250	VAL	0	0.012	-0.001	55.593	-0.059	-0.059	0.000	0.000	0.000	0.000
228	A	251	ASN	0	-0.071	-0.046	57.877	-0.063	-0.063	0.000	0.000	0.000	0.000
229	A	252	ASP	-1	-0.778	-0.871	60.075	-5.041	-5.041	0.000	0.000	0.000	0.000
230	A	253	TYR	0	-0.025	-0.005	52.738	0.014	0.014	0.000	0.000	0.000	0.000
231	A	254	MET	0	-0.009	-0.011	54.687	-0.056	-0.056	0.000	0.000	0.000	0.000
232	A	255	ARG	1	0.845	0.918	57.083	5.154	5.154	0.000	0.000	0.000	0.000
233	A	256	GLY	0	0.021	0.026	59.237	0.072	0.072	0.000	0.000	0.000	0.000
234	A	257	GLY	0	0.014	0.009	60.177	0.014	0.014	0.000	0.000	0.000	0.000
235	A	258	TYR	0	-0.002	-0.011	55.783	0.017	0.017	0.000	0.000	0.000	0.000
236	A	259	THR	0	-0.063	-0.029	57.801	-0.068	-0.068	0.000	0.000	0.000	0.000
237	A	260	ALA	0	-0.003	-0.002	59.405	0.001	0.001	0.000	0.000	0.000	0.000
238	A	261	ILE	0	0.050	0.018	57.726	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	262	ASN	0	0.040	0.005	54.401	-0.040	-0.040	0.000	0.000	0.000	0.000
240	A	263	ASN	0	0.001	0.001	57.218	-0.120	-0.120	0.000	0.000	0.000	0.000
241	A	264	TYR	0	-0.033	-0.015	59.422	0.026	0.026	0.000	0.000	0.000	0.000
242	A	265	LEU	0	0.004	0.009	55.962	0.009	0.009	0.000	0.000	0.000	0.000
243	A	266	ILE	0	-0.073	-0.039	54.217	-0.029	-0.029	0.000	0.000	0.000	0.000
244	A	267	SER	0	-0.071	-0.051	57.227	0.012	0.012	0.000	0.000	0.000	0.000
245	A	268	ASN	0	-0.008	-0.007	59.712	0.057	0.057	0.000	0.000	0.000	0.000
246	A	269	GLY	0	0.086	0.051	60.993	0.069	0.069	0.000	0.000	0.000	0.000
247	A	270	PRO	0	-0.014	-0.016	61.098	0.080	0.080	0.000	0.000	0.000	0.000
248	A	271	VAL	0	-0.058	-0.018	62.410	0.046	0.046	0.000	0.000	0.000	0.000
249	A	272	ASN	0	-0.087	-0.057	63.721	0.096	0.096	0.000	0.000	0.000	0.000
250	A	273	ASN	0	-0.050	-0.019	66.978	0.138	0.138	0.000	0.000	0.000	0.000
251	A	274	PRO	0	0.014	0.018	67.061	-0.029	-0.029	0.000	0.000	0.000	0.000
252	A	275	ASN	0	0.006	-0.015	67.060	0.131	0.131	0.000	0.000	0.000	0.000
253	A	276	PRO	0	0.053	0.031	66.930	-0.069	-0.069	0.000	0.000	0.000	0.000
254	A	277	GLU	-1	-0.863	-0.919	67.084	-4.916	-4.916	0.000	0.000	0.000	0.000
255	A	278	LEU	0	0.032	0.008	63.061	-0.079	-0.079	0.000	0.000	0.000	0.000
256	A	279	ASP	-1	-0.806	-0.878	62.904	-5.165	-5.165	0.000	0.000	0.000	0.000
257	A	280	SER	0	-0.048	-0.020	62.737	-0.071	-0.071	0.000	0.000	0.000	0.000
258	A	281	LYS	1	0.801	0.893	62.046	4.938	4.938	0.000	0.000	0.000	0.000
259	A	282	ILE	0	-0.029	-0.012	57.722	-0.116	-0.116	0.000	0.000	0.000	0.000
260	A	283	THR	0	0.000	-0.008	58.184	-0.127	-0.127	0.000	0.000	0.000	0.000
261	A	284	ASN	0	-0.043	-0.032	58.944	-0.091	-0.091	0.000	0.000	0.000	0.000
262	A	285	ILE	0	0.001	-0.001	54.960	-0.087	-0.087	0.000	0.000	0.000	0.000
263	A	286	GLU	-1	-0.810	-0.892	53.695	-6.103	-6.103	0.000	0.000	0.000	0.000
264	A	287	ASN	0	-0.073	-0.053	54.006	-0.170	-0.170	0.000	0.000	0.000	0.000
265	A	288	ALA	0	0.053	0.025	55.147	-0.059	-0.059	0.000	0.000	0.000	0.000
266	A	289	LEU	0	-0.040	-0.017	49.988	-0.122	-0.122	0.000	0.000	0.000	0.000
267	A	290	LYS	1	0.799	0.891	49.943	5.888	5.888	0.000	0.000	0.000	0.000
268	A	291	ARG	1	0.728	0.855	51.654	5.761	5.761	0.000	0.000	0.000	0.000
269	A	292	GLU	-1	-0.840	-0.915	47.659	-6.627	-6.627	0.000	0.000	0.000	0.000
270	A	293	PRO	0	-0.001	0.012	45.796	-0.119	-0.119	0.000	0.000	0.000	0.000
271	A	294	ILE	0	0.038	0.026	40.540	-0.114	-0.114	0.000	0.000	0.000	0.000
272	A	295	PRO	0	0.058	0.044	41.585	-0.201	-0.201	0.000	0.000	0.000	0.000
273	A	296	THR	0	-0.082	-0.049	35.618	-0.241	-0.241	0.000	0.000	0.000	0.000
274	A	297	ASN	0	0.004	0.013	32.543	0.389	0.389	0.000	0.000	0.000	0.000
275	A	298	LEU	0	0.002	0.011	35.066	-0.199	-0.199	0.000	0.000	0.000	0.000
276	A	299	THR	0	-0.011	-0.010	33.156	-0.031	-0.031	0.000	0.000	0.000	0.000
277	A	300	VAL	0	-0.014	0.005	35.766	0.050	0.050	0.000	0.000	0.000	0.000
278	A	301	TYR	0	-0.053	-0.052	33.343	-0.175	-0.175	0.000	0.000	0.000	0.000
279	A	302	ARG	1	0.854	0.884	39.715	7.098	7.098	0.000	0.000	0.000	0.000
280	A	303	ARG	1	0.829	0.927	38.674	7.937	7.937	0.000	0.000	0.000	0.000
281	A	304	SER	0	0.023	-0.003	43.593	0.171	0.171	0.000	0.000	0.000	0.000
282	A	305	GLY	0	-0.044	-0.024	45.517	-0.033	-0.033	0.000	0.000	0.000	0.000
283	A	306	PRO	0	0.014	0.000	48.070	-0.052	-0.052	0.000	0.000	0.000	0.000
284	A	307	GLN	0	0.070	0.027	49.082	-0.145	-0.145	0.000	0.000	0.000	0.000
285	A	308	GLU	-1	-0.757	-0.808	47.241	-6.825	-6.825	0.000	0.000	0.000	0.000
286	A	309	PHE	0	0.059	0.020	42.235	-0.092	-0.092	0.000	0.000	0.000	0.000
287	A	310	GLY	0	-0.019	-0.003	47.452	-0.047	-0.047	0.000	0.000	0.000	0.000
288	A	311	LEU	0	-0.008	0.009	47.317	0.039	0.039	0.000	0.000	0.000	0.000
289	A	312	THR	0	0.019	-0.006	51.389	0.034	0.034	0.000	0.000	0.000	0.000
290	A	313	LEU	0	-0.014	-0.028	51.060	-0.111	-0.111	0.000	0.000	0.000	0.000
291	A	314	THR	0	-0.012	-0.006	52.671	-0.064	-0.064	0.000	0.000	0.000	0.000
292	A	315	SER	0	0.013	0.027	51.254	0.045	0.045	0.000	0.000	0.000	0.000
293	A	316	PRO	0	0.034	0.016	50.826	-0.126	-0.126	0.000	0.000	0.000	0.000
294	A	317	GLU	-1	-0.802	-0.914	47.553	-6.504	-6.504	0.000	0.000	0.000	0.000
295	A	318	TYR	0	0.021	0.003	46.161	-0.221	-0.221	0.000	0.000	0.000	0.000
296	A	319	ASP	-1	-0.860	-0.913	46.350	-7.083	-7.083	0.000	0.000	0.000	0.000
297	A	320	PHE	0	0.043	0.019	40.906	-0.046	-0.046	0.000	0.000	0.000	0.000
298	A	321	ASN	0	-0.052	-0.040	40.872	-0.390	-0.390	0.000	0.000	0.000	0.000
299	A	322	LYS	1	0.887	0.962	41.756	6.712	6.712	0.000	0.000	0.000	0.000
300	A	323	LEU	0	0.066	0.018	36.336	-0.036	-0.036	0.000	0.000	0.000	0.000
301	A	324	GLU	-1	-0.814	-0.919	39.931	-7.511	-7.511	0.000	0.000	0.000	0.000
302	A	325	ASN	0	-0.051	-0.042	42.324	0.105	0.105	0.000	0.000	0.000	0.000
303	A	326	ILE	0	-0.054	-0.015	36.603	0.007	0.007	0.000	0.000	0.000	0.000
304	A	327	ASP	-1	-0.861	-0.938	36.824	-8.831	-8.831	0.000	0.000	0.000	0.000
305	A	328	ALA	0	-0.022	-0.004	39.367	0.024	0.024	0.000	0.000	0.000	0.000
306	A	329	PHE	0	-0.036	-0.028	40.524	0.088	0.088	0.000	0.000	0.000	0.000
307	A	330	LYS	1	0.827	0.899	33.029	9.566	9.566	0.000	0.000	0.000	0.000
308	A	331	SER	0	-0.011	0.000	39.035	-0.028	-0.028	0.000	0.000	0.000	0.000
309	A	332	LYS	1	0.835	0.943	40.867	6.986	6.986	0.000	0.000	0.000	0.000
310	A	333	TRP	0	-0.042	-0.034	41.101	0.174	0.174	0.000	0.000	0.000	0.000
311	A	334	GLU	-1	-0.748	-0.886	34.045	-9.545	-9.545	0.000	0.000	0.000	0.000
312	A	335	GLY	0	-0.069	-0.029	37.002	0.038	0.038	0.000	0.000	0.000	0.000
313	A	336	GLN	0	0.004	0.016	37.778	0.034	0.034	0.000	0.000	0.000	0.000
314	A	337	ALA	0	-0.040	-0.037	40.625	-0.156	-0.156	0.000	0.000	0.000	0.000
315	A	338	LEU	0	0.019	0.029	42.865	0.163	0.163	0.000	0.000	0.000	0.000
316	A	339	SER	0	-0.022	-0.025	44.741	-0.051	-0.051	0.000	0.000	0.000	0.000
317	A	340	TYR	0	-0.026	-0.029	45.075	0.000	0.000	0.000	0.000	0.000	0.000
318	A	341	PRO	0	0.031	0.023	50.023	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	342	ASN	0	-0.008	-0.015	50.561	0.082	0.082	0.000	0.000	0.000	0.000
320	A	343	PHE	0	0.054	0.027	51.516	-0.117	-0.117	0.000	0.000	0.000	0.000
321	A	344	ILE	0	-0.079	-0.026	45.558	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	345	SER	0	-0.028	-0.029	47.522	-0.117	-0.117	0.000	0.000	0.000	0.000
323	A	346	THR	0	-0.054	-0.038	42.752	-0.153	-0.153	0.000	0.000	0.000	0.000
324	A	347	SER	0	0.049	0.031	42.347	0.072	0.072	0.000	0.000	0.000	0.000
325	A	348	ILE	0	-0.002	0.006	39.654	-0.212	-0.212	0.000	0.000	0.000	0.000
326	A	349	GLY	0	0.009	0.003	37.603	-0.262	-0.262	0.000	0.000	0.000	0.000
327	A	350	SER	0	-0.034	-0.042	35.384	0.085	0.085	0.000	0.000	0.000	0.000
328	A	351	VAL	0	0.000	0.011	37.545	0.014	0.014	0.000	0.000	0.000	0.000
329	A	352	ASN	0	-0.059	-0.020	39.409	0.164	0.164	0.000	0.000	0.000	0.000
330	A	353	MET	0	0.077	0.020	42.120	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	354	SER	0	0.018	-0.006	45.720	-0.016	-0.016	0.000	0.000	0.000	0.000
332	A	355	ALA	0	0.008	0.023	49.002	0.076	0.076	0.000	0.000	0.000	0.000
333	A	356	PHE	0	0.036	0.004	44.415	0.069	0.069	0.000	0.000	0.000	0.000
334	A	357	ALA	0	0.003	0.023	45.629	-0.111	-0.111	0.000	0.000	0.000	0.000
335	A	358	LYS	1	0.928	0.950	45.652	6.493	6.493	0.000	0.000	0.000	0.000
336	A	359	ARG	1	0.805	0.902	45.805	6.718	6.718	0.000	0.000	0.000	0.000
337	A	360	LYS	1	0.866	0.934	43.035	6.814	6.814	0.000	0.000	0.000	0.000
338	A	361	ILE	0	0.012	0.019	41.003	-0.178	-0.178	0.000	0.000	0.000	0.000
339	A	362	VAL	0	-0.020	-0.003	37.697	0.159	0.159	0.000	0.000	0.000	0.000
340	A	363	LEU	0	0.001	0.018	38.000	-0.253	-0.253	0.000	0.000	0.000	0.000
341	A	364	ARG	1	0.779	0.841	29.350	10.517	10.517	0.000	0.000	0.000	0.000
342	A	365	ILE	0	0.025	0.022	35.863	-0.226	-0.226	0.000	0.000	0.000	0.000
343	A	366	THR	0	-0.009	-0.002	33.426	-0.154	-0.154	0.000	0.000	0.000	0.000
344	A	367	ILE	0	0.017	0.001	36.077	0.166	0.166	0.000	0.000	0.000	0.000
345	A	368	PRO	0	0.003	-0.001	37.224	-0.215	-0.215	0.000	0.000	0.000	0.000
346	A	369	LYS	1	0.894	0.947	37.493	8.564	8.564	0.000	0.000	0.000	0.000
347	A	370	GLY	0	0.009	0.005	39.299	0.021	0.021	0.000	0.000	0.000	0.000
348	A	371	SER	0	-0.038	-0.029	41.439	0.181	0.181	0.000	0.000	0.000	0.000
349	A	372	PRO	0	-0.024	-0.021	44.060	0.001	0.001	0.000	0.000	0.000	0.000
350	A	373	GLY	0	0.000	-0.002	46.366	-0.099	-0.099	0.000	0.000	0.000	0.000
351	A	374	ALA	0	0.010	0.017	47.366	0.006	0.006	0.000	0.000	0.000	0.000
352	A	375	TYR	0	-0.086	-0.058	44.220	-0.066	-0.066	0.000	0.000	0.000	0.000
353	A	376	LEU	0	0.023	0.013	47.182	0.099	0.099	0.000	0.000	0.000	0.000
354	A	377	SER	0	0.002	0.007	48.010	0.084	0.084	0.000	0.000	0.000	0.000
355	A	378	ALA	0	-0.026	-0.016	48.950	-0.033	-0.033	0.000	0.000	0.000	0.000
356	A	379	ILE	0	-0.028	-0.004	50.424	0.087	0.087	0.000	0.000	0.000	0.000
357	A	380	PRO	0	-0.051	-0.033	54.101	-0.027	-0.027	0.000	0.000	0.000	0.000
358	A	381	GLY	0	0.018	0.006	55.185	0.118	0.118	0.000	0.000	0.000	0.000
359	A	382	TYR	0	-0.032	0.001	53.584	0.078	0.078	0.000	0.000	0.000	0.000
360	A	383	ALA	0	0.004	0.005	51.210	-0.099	-0.099	0.000	0.000	0.000	0.000
361	A	384	GLY	0	-0.002	-0.010	50.668	0.134	0.134	0.000	0.000	0.000	0.000
362	A	385	GLU	-1	-0.871	-0.961	46.977	-6.484	-6.484	0.000	0.000	0.000	0.000
363	A	386	TYR	0	-0.025	-0.017	43.968	-0.135	-0.135	0.000	0.000	0.000	0.000
364	A	387	GLU	-1	-0.816	-0.873	44.801	-6.613	-6.613	0.000	0.000	0.000	0.000
365	A	388	VAL	0	-0.013	-0.022	42.816	0.001	0.001	0.000	0.000	0.000	0.000
366	A	389	LEU	0	-0.019	0.019	45.957	-0.037	-0.037	0.000	0.000	0.000	0.000
367	A	390	LEU	0	0.016	-0.005	43.014	-0.064	-0.064	0.000	0.000	0.000	0.000
368	A	391	ASN	0	0.055	-0.001	47.643	0.201	0.201	0.000	0.000	0.000	0.000
369	A	392	HIS	0	-0.023	0.010	49.882	-0.047	-0.047	0.000	0.000	0.000	0.000
370	A	393	GLY	0	0.029	0.017	51.756	-0.020	-0.020	0.000	0.000	0.000	0.000
371	A	394	SER	0	-0.094	-0.048	46.211	-0.114	-0.114	0.000	0.000	0.000	0.000
372	A	395	LYS	1	0.966	0.973	44.614	7.045	7.045	0.000	0.000	0.000	0.000
373	A	396	PHE	0	0.020	-0.006	40.945	-0.144	-0.144	0.000	0.000	0.000	0.000
374	A	397	LYS	1	0.858	0.938	35.888	8.996	8.996	0.000	0.000	0.000	0.000
375	A	398	ILE	0	0.031	0.013	36.981	-0.209	-0.209	0.000	0.000	0.000	0.000
376	A	399	ASN	0	-0.056	-0.041	32.327	0.108	0.108	0.000	0.000	0.000	0.000
377	A	400	LYS	1	0.813	0.917	29.295	10.383	10.383	0.000	0.000	0.000	0.000
378	A	401	ILE	0	-0.040	-0.009	33.309	0.210	0.210	0.000	0.000	0.000	0.000
379	A	402	ASP	-1	-0.820	-0.902	29.732	-11.101	-11.101	0.000	0.000	0.000	0.000
380	A	403	SER	0	-0.062	-0.037	32.600	0.431	0.431	0.000	0.000	0.000	0.000
381	A	404	TYR	0	0.044	0.019	32.760	-0.307	-0.307	0.000	0.000	0.000	0.000
382	A	405	LYS	1	0.860	0.918	34.606	8.430	8.430	0.000	0.000	0.000	0.000
383	A	406	ASP	-1	-0.808	-0.895	36.866	-8.048	-8.048	0.000	0.000	0.000	0.000
384	A	407	GLY	0	0.021	0.010	39.648	0.260	0.260	0.000	0.000	0.000	0.000
385	A	408	THR	0	0.013	-0.009	39.979	-0.172	-0.172	0.000	0.000	0.000	0.000
386	A	409	ILE	0	-0.038	0.000	41.859	-0.008	-0.008	0.000	0.000	0.000	0.000
387	A	410	THR	0	0.004	0.007	37.827	-0.190	-0.190	0.000	0.000	0.000	0.000
388	A	411	LYS	1	0.787	0.899	38.464	7.890	7.890	0.000	0.000	0.000	0.000
389	A	412	LEU	0	0.023	0.010	37.193	-0.290	-0.290	0.000	0.000	0.000	0.000
390	A	413	ILE	0	-0.016	-0.007	32.879	0.153	0.153	0.000	0.000	0.000	0.000
391	A	414	VAL	0	0.000	-0.003	34.962	-0.183	-0.183	0.000	0.000	0.000	0.000
392	A	415	ASP	-1	-0.771	-0.857	30.939	-10.148	-10.148	0.000	0.000	0.000	0.000
393	A	416	ALA	0	0.033	0.006	34.359	0.072	0.072	0.000	0.000	0.000	0.000
394	A	417	THR	0	-0.030	-0.016	35.115	-0.253	-0.253	0.000	0.000	0.000	0.000
395	A	418	LEU	0	0.000	0.009	37.295	0.154	0.154	0.000	0.000	0.000	0.000
396	A	419	ILE	0	-0.056	-0.034	39.576	-0.165	-0.165	0.000	0.000	0.000	0.000
397	A	420	PRO	0	0.009	0.013	41.878	0.220	0.220	0.000	0.000	0.000	0.000

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