FMO DATABASE

FMODB ID: 8562Y

Calculation Name: 4KPG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KPG

Chain ID: A

ChEMBL ID:

UniProt ID: A0QNL1

Base Structure: X-ray

Registration Date: 2023-06-26

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	381
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5908816.538936
FMO2-HF: Nuclear repulsion	5769864.476264
FMO2-HF: Total energy	-138952.062672
FMO2-MP2: Total energy	-139358.935957

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:23:HIS)

Summations of interaction energy for fragment #1(A:23:HIS)

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.
-46.038	-42.407	13.162	-7.809	-8.984	-0.069

Interaction energy analysis for fragmet #1(A:23:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.070 / q_NPA : -0.048

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	25	ASP	-1	-0.836	-0.900	1.762	-44.182	-43.281	12.539	-6.831	-6.609	-0.077
4	A	26	PRO	0	-0.043	-0.029	4.451	2.455	2.562	-0.001	-0.025	-0.081	0.000
5	A	27	PRO	0	0.006	0.028	8.013	-0.383	-0.383	0.000	0.000	0.000	0.000
6	A	28	VAL	0	-0.021	-0.022	9.538	0.017	0.017	0.000	0.000	0.000	0.000
7	A	29	ILE	0	-0.014	-0.006	12.172	0.232	0.232	0.000	0.000	0.000	0.000
8	A	30	ASP	-1	-0.911	-0.969	15.929	-0.699	-0.699	0.000	0.000	0.000	0.000
9	A	31	ALA	0	0.016	-0.010	18.345	0.078	0.078	0.000	0.000	0.000	0.000
10	A	32	GLY	0	0.011	0.016	21.447	0.052	0.052	0.000	0.000	0.000	0.000
11	A	33	ALA	0	-0.030	-0.006	21.063	0.052	0.052	0.000	0.000	0.000	0.000
12	A	34	VAL	0	-0.037	-0.023	23.137	0.018	0.018	0.000	0.000	0.000	0.000
13	A	35	PRO	0	-0.023	0.004	24.345	0.026	0.026	0.000	0.000	0.000	0.000
14	A	36	PRO	0	0.027	0.015	27.083	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	37	ASP	-1	-0.794	-0.883	30.748	-0.158	-0.158	0.000	0.000	0.000	0.000
16	A	38	GLU	-1	-0.924	-0.956	32.353	-0.080	-0.080	0.000	0.000	0.000	0.000
17	A	39	THR	0	0.001	-0.003	32.705	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	40	GLY	0	0.006	0.013	34.162	0.005	0.005	0.000	0.000	0.000	0.000
19	A	41	PRO	0	-0.017	0.001	30.721	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	42	ASP	-1	-0.849	-0.902	25.807	0.065	0.065	0.000	0.000	0.000	0.000
21	A	43	GLN	0	-0.031	-0.012	26.626	0.011	0.011	0.000	0.000	0.000	0.000
22	A	44	PRO	0	0.023	0.003	30.782	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	45	THR	0	-0.017	-0.026	31.693	0.017	0.017	0.000	0.000	0.000	0.000
24	A	46	GLU	-1	-0.806	-0.877	34.351	0.103	0.103	0.000	0.000	0.000	0.000
25	A	47	GLN	0	-0.021	-0.011	35.439	0.003	0.003	0.000	0.000	0.000	0.000
26	A	48	ARG	1	0.789	0.868	33.253	-0.145	-0.145	0.000	0.000	0.000	0.000
27	A	49	LYS	1	0.894	0.958	30.968	-0.151	-0.151	0.000	0.000	0.000	0.000
28	A	50	ILE	0	0.035	0.018	37.199	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	51	CYS	0	-0.083	-0.039	36.018	0.009	0.009	0.000	0.000	0.000	0.000
30	A	52	ALA	0	0.045	0.037	36.639	0.001	0.001	0.000	0.000	0.000	0.000
31	A	53	THR	0	-0.018	-0.009	38.613	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	54	PRO	0	0.000	0.010	38.507	0.006	0.006	0.000	0.000	0.000	0.000
33	A	55	THR	0	-0.021	-0.027	39.948	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	56	VAL	0	0.026	0.002	41.501	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	57	MET	0	-0.007	0.013	39.700	0.007	0.007	0.000	0.000	0.000	0.000
36	A	58	PRO	0	0.001	-0.003	43.140	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	59	ASN	0	-0.046	-0.025	45.997	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	60	SER	0	0.034	0.024	44.502	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	61	ASN	0	-0.029	-0.033	46.498	0.001	0.001	0.000	0.000	0.000	0.000
40	A	62	PHE	0	0.006	-0.006	42.793	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	63	ALA	0	0.017	0.018	47.140	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	64	ASP	-1	-0.880	-0.919	46.360	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	65	ARG	1	0.829	0.895	43.347	0.067	0.067	0.000	0.000	0.000	0.000
44	A	66	PRO	0	0.038	0.022	39.606	0.004	0.004	0.000	0.000	0.000	0.000
45	A	67	TRP	0	0.018	0.004	32.227	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	68	ALA	0	0.024	0.018	35.234	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	69	ASN	0	-0.028	-0.037	36.748	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	70	ASP	-1	-0.864	-0.928	39.666	-0.074	-0.074	0.000	0.000	0.000	0.000
49	A	71	TYR	0	-0.056	-0.028	32.565	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	72	LEU	0	-0.016	-0.012	32.441	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	73	ARG	1	0.918	0.967	36.476	0.123	0.123	0.000	0.000	0.000	0.000
52	A	74	ILE	0	0.060	0.025	36.906	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	75	GLN	0	0.034	0.030	40.169	0.000	0.000	0.000	0.000	0.000	0.000
54	A	76	GLU	-1	-0.862	-0.922	42.102	-0.113	-0.113	0.000	0.000	0.000	0.000
55	A	77	ALA	0	0.005	-0.010	38.921	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	78	GLN	0	-0.024	-0.027	40.830	0.001	0.001	0.000	0.000	0.000	0.000
57	A	79	LYS	1	0.767	0.895	43.162	0.112	0.112	0.000	0.000	0.000	0.000
58	A	80	PHE	0	-0.084	-0.040	41.590	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	81	ALA	0	0.007	0.006	40.194	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	82	THR	0	-0.001	-0.041	42.092	0.001	0.001	0.000	0.000	0.000	0.000
61	A	83	GLY	0	0.029	0.009	39.552	0.003	0.003	0.000	0.000	0.000	0.000
62	A	84	ALA	0	0.010	0.006	40.315	0.000	0.000	0.000	0.000	0.000	0.000
63	A	85	GLY	0	-0.029	-0.015	42.564	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	86	VAL	0	-0.050	-0.012	36.201	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	87	THR	0	0.012	0.004	36.916	0.018	0.018	0.000	0.000	0.000	0.000
66	A	88	VAL	0	-0.017	-0.016	32.700	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	89	ALA	0	0.005	0.009	31.900	0.017	0.017	0.000	0.000	0.000	0.000
68	A	90	VAL	0	-0.024	-0.029	31.542	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	91	ILE	0	-0.008	0.003	27.415	0.016	0.016	0.000	0.000	0.000	0.000
70	A	92	ASP	-1	-0.703	-0.810	28.288	-0.047	-0.047	0.000	0.000	0.000	0.000
71	A	93	THR	0	0.021	0.011	29.894	0.003	0.003	0.000	0.000	0.000	0.000
72	A	94	GLY	0	0.008	0.011	31.961	0.009	0.009	0.000	0.000	0.000	0.000
73	A	95	VAL	0	-0.047	-0.036	35.221	0.001	0.001	0.000	0.000	0.000	0.000
74	A	96	ASN	0	-0.021	-0.001	38.050	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	97	GLY	0	0.023	0.011	41.557	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	98	SER	0	0.030	0.012	43.452	0.004	0.004	0.000	0.000	0.000	0.000
77	A	99	PRO	0	0.002	-0.015	45.986	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	100	ARG	1	0.805	0.874	45.426	0.040	0.040	0.000	0.000	0.000	0.000
79	A	101	VAL	0	0.030	0.019	39.876	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	102	PRO	0	-0.018	0.018	42.906	0.004	0.004	0.000	0.000	0.000	0.000
81	A	103	ALA	0	-0.039	-0.025	39.451	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	104	GLU	-1	-0.801	-0.878	40.652	-0.097	-0.097	0.000	0.000	0.000	0.000
83	A	105	PRO	0	-0.022	-0.023	39.715	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	106	GLY	0	0.050	0.026	36.593	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	107	GLY	0	-0.036	-0.026	35.989	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	108	ASP	-1	-0.748	-0.873	34.784	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	109	PHE	0	0.011	-0.010	30.166	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	110	VAL	0	-0.031	0.002	30.177	0.014	0.014	0.000	0.000	0.000	0.000
89	A	111	ASP	-1	-0.868	-0.926	32.497	0.034	0.034	0.000	0.000	0.000	0.000
90	A	112	ALA	0	-0.024	-0.026	36.210	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	113	ALA	0	-0.039	-0.010	37.745	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	114	GLY	0	0.006	0.023	38.958	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	115	ASN	0	0.012	-0.023	39.273	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	116	GLY	0	0.048	0.036	36.505	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	117	MET	0	-0.071	-0.009	37.393	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	118	SER	0	0.004	-0.001	38.709	0.008	0.008	0.000	0.000	0.000	0.000
97	A	119	ASP	-1	-0.723	-0.834	35.482	0.001	0.001	0.000	0.000	0.000	0.000
98	A	121	ASP	-1	-0.734	-0.851	31.801	0.074	0.074	0.000	0.000	0.000	0.000
99	A	122	ALA	0	-0.033	0.012	34.173	0.005	0.005	0.000	0.000	0.000	0.000
100	A	123	HIS	1	0.856	0.897	28.708	0.014	0.014	0.000	0.000	0.000	0.000
101	A	124	GLY	0	0.046	0.030	32.793	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	125	THR	0	0.005	-0.043	33.660	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	126	MET	0	-0.028	0.008	34.963	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	127	THR	0	-0.014	-0.023	30.660	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	128	ALA	0	0.011	0.004	33.409	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	129	ALA	0	-0.019	-0.004	36.059	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	130	ILE	0	-0.007	0.003	33.325	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	131	ILE	0	-0.021	0.005	31.977	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	132	GLY	0	0.038	0.014	35.821	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	133	GLY	0	0.022	0.021	39.396	0.005	0.005	0.000	0.000	0.000	0.000
111	A	134	ARG	1	0.796	0.891	41.608	0.093	0.093	0.000	0.000	0.000	0.000
112	A	135	PRO	0	0.006	0.009	45.216	0.005	0.005	0.000	0.000	0.000	0.000
113	A	136	SER	0	-0.020	-0.020	47.265	0.002	0.002	0.000	0.000	0.000	0.000
114	A	137	PRO	0	-0.015	-0.012	50.197	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	138	THR	0	-0.061	-0.043	51.933	0.003	0.003	0.000	0.000	0.000	0.000
116	A	139	ASP	-1	-0.770	-0.841	46.879	-0.036	-0.036	0.000	0.000	0.000	0.000
117	A	140	GLY	0	0.046	0.032	46.956	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	141	PHE	0	-0.022	-0.003	38.911	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	142	VAL	0	-0.048	-0.035	42.473	0.001	0.001	0.000	0.000	0.000	0.000
120	A	143	GLY	0	0.037	0.034	39.191	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	144	MET	0	-0.051	-0.027	34.179	0.000	0.000	0.000	0.000	0.000	0.000
122	A	145	ALA	0	-0.026	-0.015	37.552	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	146	PRO	0	-0.037	-0.013	39.371	0.000	0.000	0.000	0.000	0.000	0.000
124	A	147	ASP	-1	-0.814	-0.881	42.365	-0.102	-0.102	0.000	0.000	0.000	0.000
125	A	148	VAL	0	-0.068	-0.010	37.577	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	149	ARG	1	0.828	0.898	40.385	0.137	0.137	0.000	0.000	0.000	0.000
127	A	150	LEU	0	0.005	0.002	37.011	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	151	LEU	0	0.031	0.017	36.007	0.008	0.008	0.000	0.000	0.000	0.000
129	A	152	SER	0	-0.037	-0.028	35.350	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	153	LEU	0	-0.039	-0.008	31.457	0.003	0.003	0.000	0.000	0.000	0.000
131	A	154	ARG	1	0.836	0.911	32.012	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	155	GLN	0	-0.027	-0.029	24.526	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	156	THR	0	0.004	0.008	24.988	0.017	0.017	0.000	0.000	0.000	0.000
134	A	157	SER	0	-0.004	-0.059	28.372	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	158	VAL	0	-0.035	-0.014	27.966	0.020	0.020	0.000	0.000	0.000	0.000
136	A	159	ALA	0	-0.024	-0.007	30.196	0.017	0.017	0.000	0.000	0.000	0.000
137	A	160	PHE	0	0.060	0.025	32.078	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	161	GLN	0	-0.024	-0.009	28.125	0.039	0.039	0.000	0.000	0.000	0.000
139	A	162	PRO	0	0.028	0.027	28.181	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	163	LYS	1	0.851	0.908	31.409	-0.078	-0.078	0.000	0.000	0.000	0.000
141	A	164	GLY	0	-0.019	0.007	32.558	0.004	0.004	0.000	0.000	0.000	0.000
142	A	165	ALA	0	0.022	0.005	30.147	0.008	0.008	0.000	0.000	0.000	0.000
143	A	166	ARG	1	0.862	0.936	19.911	-0.490	-0.490	0.000	0.000	0.000	0.000
144	A	167	GLN	0	-0.001	0.005	25.523	0.017	0.017	0.000	0.000	0.000	0.000
145	A	168	ASP	-1	-0.802	-0.906	22.566	0.471	0.471	0.000	0.000	0.000	0.000
146	A	169	PRO	0	0.003	-0.011	22.152	0.025	0.025	0.000	0.000	0.000	0.000
147	A	170	ASN	0	-0.011	-0.010	18.641	0.114	0.114	0.000	0.000	0.000	0.000
148	A	171	ASP	-1	-0.752	-0.864	17.398	0.544	0.544	0.000	0.000	0.000	0.000
149	A	172	PRO	0	-0.044	-0.018	13.770	-0.032	-0.032	0.000	0.000	0.000	0.000
150	A	173	ASN	0	0.016	-0.001	15.981	-0.105	-0.105	0.000	0.000	0.000	0.000
151	A	174	THR	0	0.026	0.017	18.620	-0.055	-0.055	0.000	0.000	0.000	0.000
152	A	175	THR	0	-0.069	-0.025	17.721	-0.026	-0.026	0.000	0.000	0.000	0.000
153	A	176	GLN	0	0.025	-0.017	20.841	-0.060	-0.060	0.000	0.000	0.000	0.000
154	A	177	THR	0	0.025	0.024	16.722	-0.063	-0.063	0.000	0.000	0.000	0.000
155	A	178	ALA	0	0.015	0.012	18.198	-0.066	-0.066	0.000	0.000	0.000	0.000
156	A	179	GLY	0	0.032	0.015	19.584	-0.063	-0.063	0.000	0.000	0.000	0.000
157	A	180	SER	0	-0.040	-0.045	21.932	-0.054	-0.054	0.000	0.000	0.000	0.000
158	A	181	ILE	0	0.015	0.007	16.636	-0.047	-0.047	0.000	0.000	0.000	0.000
159	A	182	ARG	1	0.788	0.852	21.007	-0.153	-0.153	0.000	0.000	0.000	0.000
160	A	183	SER	0	-0.004	-0.004	23.385	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	184	LEU	0	0.003	0.009	21.389	-0.026	-0.026	0.000	0.000	0.000	0.000
162	A	185	ALA	0	0.001	0.018	23.036	-0.032	-0.032	0.000	0.000	0.000	0.000
163	A	186	ARG	1	0.862	0.917	24.732	0.046	0.046	0.000	0.000	0.000	0.000
164	A	187	SER	0	-0.028	-0.022	27.267	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	188	VAL	0	0.025	0.004	24.401	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	189	VAL	0	-0.016	-0.007	26.927	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	190	HIS	1	0.848	0.920	29.214	0.134	0.134	0.000	0.000	0.000	0.000
168	A	191	ALA	0	0.013	-0.001	30.421	0.007	0.007	0.000	0.000	0.000	0.000
169	A	192	ALA	0	0.041	0.016	29.774	0.001	0.001	0.000	0.000	0.000	0.000
170	A	193	ASN	0	-0.065	-0.037	31.907	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	194	LEU	0	-0.041	-0.005	34.577	0.011	0.011	0.000	0.000	0.000	0.000
172	A	195	GLY	0	-0.051	-0.020	35.470	0.009	0.009	0.000	0.000	0.000	0.000
173	A	196	ALA	0	-0.042	-0.009	32.651	0.003	0.003	0.000	0.000	0.000	0.000
174	A	197	GLN	0	0.037	0.017	33.067	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	198	VAL	0	-0.021	0.001	30.042	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	199	ILE	0	0.002	-0.002	27.775	0.026	0.026	0.000	0.000	0.000	0.000
177	A	200	ASN	0	0.046	0.045	27.461	-0.035	-0.035	0.000	0.000	0.000	0.000
178	A	201	ILE	0	-0.024	-0.017	23.314	0.023	0.023	0.000	0.000	0.000	0.000
179	A	202	SER	0	-0.030	-0.069	24.515	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	203	GLU	-1	-0.863	-0.893	21.170	0.078	0.078	0.000	0.000	0.000	0.000
181	A	204	ALA	0	-0.030	-0.011	18.336	-0.056	-0.056	0.000	0.000	0.000	0.000
182	A	205	ALA	0	0.026	0.024	17.530	0.078	0.078	0.000	0.000	0.000	0.000
183	A	206	CYS	0	-0.091	-0.043	14.126	0.051	0.051	0.000	0.000	0.000	0.000
184	A	207	TYR	0	-0.021	-0.044	10.794	0.101	0.101	0.000	0.000	0.000	0.000
185	A	208	LYS	1	0.918	0.953	8.955	-1.260	-1.260	0.000	0.000	0.000	0.000
186	A	209	VAL	0	0.073	0.038	2.856	-3.009	-1.809	0.575	-0.645	-1.129	0.009
187	A	210	THR	0	-0.023	-0.013	6.200	-0.412	-0.412	0.000	0.000	0.000	0.000
188	A	211	ARG	1	0.792	0.882	7.813	-1.944	-1.944	0.000	0.000	0.000	0.000
189	A	212	ARG	1	0.974	0.993	5.068	-0.230	-0.230	0.000	0.000	0.000	0.000
190	A	213	ILE	0	-0.006	0.015	10.671	-0.063	-0.063	0.000	0.000	0.000	0.000
191	A	214	ASP	-1	-0.852	-0.904	13.637	-0.385	-0.385	0.000	0.000	0.000	0.000
192	A	215	GLU	-1	-0.745	-0.805	14.545	-0.383	-0.383	0.000	0.000	0.000	0.000
193	A	216	THR	0	-0.046	-0.049	16.084	-0.115	-0.115	0.000	0.000	0.000	0.000
194	A	217	SER	0	0.034	0.020	17.859	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	218	LEU	0	0.022	0.006	18.360	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	219	GLY	0	0.050	0.023	17.497	-0.024	-0.024	0.000	0.000	0.000	0.000
197	A	220	ALA	0	-0.031	-0.015	18.418	-0.031	-0.031	0.000	0.000	0.000	0.000
198	A	221	ALA	0	0.018	0.005	21.268	0.013	0.013	0.000	0.000	0.000	0.000
199	A	222	ILE	0	-0.003	0.006	19.402	0.021	0.021	0.000	0.000	0.000	0.000
200	A	223	ASN	0	0.026	0.016	20.512	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	224	TYR	0	-0.049	-0.038	22.377	0.015	0.015	0.000	0.000	0.000	0.000
202	A	225	ALA	0	0.030	0.002	25.749	0.022	0.022	0.000	0.000	0.000	0.000
203	A	226	VAL	0	0.010	0.021	23.320	0.022	0.022	0.000	0.000	0.000	0.000
204	A	227	ASN	0	-0.044	-0.047	22.096	0.043	0.043	0.000	0.000	0.000	0.000
205	A	228	VAL	0	-0.063	-0.020	26.229	0.011	0.011	0.000	0.000	0.000	0.000
206	A	229	LYS	1	0.848	0.932	29.070	0.280	0.280	0.000	0.000	0.000	0.000
207	A	230	GLY	0	0.004	0.025	29.511	0.022	0.022	0.000	0.000	0.000	0.000
208	A	231	ALA	0	-0.013	-0.008	28.712	0.017	0.017	0.000	0.000	0.000	0.000
209	A	232	VAL	0	0.004	-0.004	27.040	-0.041	-0.041	0.000	0.000	0.000	0.000
210	A	233	ILE	0	-0.013	-0.003	23.476	0.033	0.033	0.000	0.000	0.000	0.000
211	A	234	VAL	0	0.002	0.010	23.887	-0.049	-0.049	0.000	0.000	0.000	0.000
212	A	235	VAL	0	0.011	0.007	19.735	0.037	0.037	0.000	0.000	0.000	0.000
213	A	236	ALA	0	0.025	0.010	22.300	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	237	ALA	0	-0.006	-0.001	18.463	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	238	GLY	0	0.068	0.028	17.595	0.024	0.024	0.000	0.000	0.000	0.000
216	A	239	ASN	0	-0.026	-0.010	19.578	-0.042	-0.042	0.000	0.000	0.000	0.000
217	A	240	THR	0	-0.003	-0.007	17.434	0.029	0.029	0.000	0.000	0.000	0.000
218	A	241	GLY	0	-0.022	-0.026	18.874	-0.045	-0.045	0.000	0.000	0.000	0.000
219	A	242	GLN	0	-0.077	-0.037	18.944	0.011	0.011	0.000	0.000	0.000	0.000
220	A	243	ASP	-1	-0.837	-0.908	15.889	0.709	0.709	0.000	0.000	0.000	0.000
221	A	245	SER	0	0.070	0.039	12.431	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	246	GLN	0	0.059	0.012	13.141	0.010	0.010	0.000	0.000	0.000	0.000
223	A	247	ASN	0	-0.015	0.005	9.375	0.447	0.447	0.000	0.000	0.000	0.000
224	A	248	PRO	0	-0.012	-0.002	9.371	-0.106	-0.106	0.000	0.000	0.000	0.000
225	A	249	PRO	0	-0.022	-0.010	11.392	-0.115	-0.115	0.000	0.000	0.000	0.000
226	A	250	PRO	0	0.008	-0.001	10.684	0.093	0.093	0.000	0.000	0.000	0.000
227	A	251	ASP	-1	-0.780	-0.843	10.395	0.239	0.239	0.000	0.000	0.000	0.000
228	A	252	PRO	0	-0.015	-0.023	12.124	-0.140	-0.140	0.000	0.000	0.000	0.000
229	A	253	SER	0	-0.116	-0.073	13.758	-0.034	-0.034	0.000	0.000	0.000	0.000
230	A	254	VAL	0	-0.015	-0.008	9.493	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	255	PRO	0	0.035	0.015	12.279	-0.186	-0.186	0.000	0.000	0.000	0.000
232	A	256	SER	0	-0.021	-0.014	10.271	0.056	0.056	0.000	0.000	0.000	0.000
233	A	257	ASP	-1	-0.845	-0.921	6.508	-3.431	-3.431	0.000	0.000	0.000	0.000
234	A	258	PRO	0	0.019	0.021	9.744	0.206	0.206	0.000	0.000	0.000	0.000
235	A	259	ARG	1	0.842	0.904	10.783	1.138	1.138	0.000	0.000	0.000	0.000
236	A	260	GLY	0	0.062	0.040	8.739	0.158	0.158	0.000	0.000	0.000	0.000
237	A	261	TRP	0	0.013	-0.018	4.606	0.223	0.346	-0.001	-0.004	-0.118	0.000
238	A	262	ARG	1	0.753	0.862	3.077	-1.116	-0.460	0.049	-0.161	-0.545	0.000
239	A	263	GLU	-1	-0.816	-0.902	3.890	0.963	1.448	0.002	-0.128	-0.359	-0.001
240	A	264	VAL	0	-0.069	-0.018	5.607	0.630	0.630	0.000	0.000	0.000	0.000
241	A	265	GLN	0	-0.020	-0.013	4.476	0.890	1.049	-0.001	-0.015	-0.143	0.000
242	A	266	THR	0	-0.105	-0.067	6.760	0.555	0.555	0.000	0.000	0.000	0.000
243	A	267	ILE	0	0.019	0.019	7.454	-0.339	-0.339	0.000	0.000	0.000	0.000
244	A	268	VAL	0	0.018	0.002	10.000	0.157	0.157	0.000	0.000	0.000	0.000
245	A	269	SER	0	-0.049	-0.025	13.664	-0.226	-0.226	0.000	0.000	0.000	0.000
246	A	270	PRO	0	0.047	0.007	15.922	0.097	0.097	0.000	0.000	0.000	0.000
247	A	271	ALA	0	0.054	0.010	15.800	-0.108	-0.108	0.000	0.000	0.000	0.000
248	A	272	TRP	0	-0.055	-0.051	8.283	-0.195	-0.195	0.000	0.000	0.000	0.000
249	A	273	TYR	0	-0.060	-0.062	12.984	-0.311	-0.311	0.000	0.000	0.000	0.000
250	A	274	ASP	-1	-0.888	-0.910	14.858	-1.013	-1.013	0.000	0.000	0.000	0.000
251	A	275	PRO	0	-0.049	-0.034	14.705	-0.216	-0.216	0.000	0.000	0.000	0.000
252	A	276	LEU	0	-0.050	-0.035	17.966	0.099	0.099	0.000	0.000	0.000	0.000
253	A	277	VAL	0	-0.031	-0.004	18.401	0.090	0.090	0.000	0.000	0.000	0.000
254	A	278	LEU	0	0.016	0.007	19.953	-0.060	-0.060	0.000	0.000	0.000	0.000
255	A	279	THR	0	0.008	-0.001	17.290	0.085	0.085	0.000	0.000	0.000	0.000
256	A	280	VAL	0	-0.046	-0.015	20.172	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	281	GLY	0	0.049	0.014	21.741	0.039	0.039	0.000	0.000	0.000	0.000
258	A	282	SER	0	-0.024	-0.038	22.267	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	283	ILE	0	-0.023	0.000	24.850	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	284	GLY	0	0.068	0.023	27.593	0.007	0.007	0.000	0.000	0.000	0.000
261	A	285	GLN	0	-0.017	-0.016	30.450	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	286	ASN	0	-0.039	-0.021	33.013	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	287	GLY	0	-0.023	-0.016	31.342	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	288	GLN	0	-0.044	-0.016	28.105	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	289	PRO	0	0.054	0.024	23.156	0.003	0.003	0.000	0.000	0.000	0.000
266	A	290	SER	0	-0.009	-0.017	24.445	0.014	0.014	0.000	0.000	0.000	0.000
267	A	291	ASN	0	-0.020	-0.021	22.683	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	292	PHE	0	0.014	0.019	21.515	0.032	0.032	0.000	0.000	0.000	0.000
269	A	293	SER	0	0.022	0.020	20.302	0.004	0.004	0.000	0.000	0.000	0.000
270	A	294	MET	0	-0.065	-0.018	13.184	0.046	0.046	0.000	0.000	0.000	0.000
271	A	295	SER	0	-0.023	-0.016	14.568	-0.092	-0.092	0.000	0.000	0.000	0.000
272	A	296	GLY	0	0.037	-0.001	12.020	0.106	0.106	0.000	0.000	0.000	0.000
273	A	297	PRO	0	-0.033	-0.010	8.512	0.114	0.114	0.000	0.000	0.000	0.000
274	A	298	TRP	0	0.005	0.002	9.073	-0.150	-0.150	0.000	0.000	0.000	0.000
275	A	299	VAL	0	-0.046	-0.005	13.837	0.085	0.085	0.000	0.000	0.000	0.000
276	A	300	GLY	0	0.055	0.027	17.145	-0.064	-0.064	0.000	0.000	0.000	0.000
277	A	301	ALA	0	-0.021	0.000	19.802	0.015	0.015	0.000	0.000	0.000	0.000
278	A	302	ALA	0	0.019	0.023	22.608	0.013	0.013	0.000	0.000	0.000	0.000
279	A	303	ALA	0	0.004	-0.002	25.116	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	304	PRO	0	0.002	-0.003	28.065	0.012	0.012	0.000	0.000	0.000	0.000
281	A	305	GLY	0	0.062	0.028	28.107	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	306	GLU	-1	-0.880	-0.898	28.281	0.027	0.027	0.000	0.000	0.000	0.000
283	A	307	ASN	0	-0.005	-0.015	31.232	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	308	LEU	0	-0.034	0.003	31.603	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	309	THR	0	-0.027	-0.026	35.593	0.011	0.011	0.000	0.000	0.000	0.000
286	A	310	SER	0	-0.015	-0.026	36.705	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	311	LEU	0	-0.045	0.004	39.015	0.004	0.004	0.000	0.000	0.000	0.000
288	A	312	GLY	0	0.034	0.007	40.053	0.001	0.001	0.000	0.000	0.000	0.000
289	A	313	TYR	0	-0.059	-0.065	38.796	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	314	ASP	-1	-0.837	-0.913	43.413	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	315	GLY	0	-0.052	-0.025	44.378	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	316	GLN	0	0.002	0.003	45.406	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	317	PRO	0	-0.006	-0.007	43.441	0.001	0.001	0.000	0.000	0.000	0.000
294	A	318	VAL	0	-0.010	0.006	39.384	0.007	0.007	0.000	0.000	0.000	0.000
295	A	319	ASN	0	0.010	-0.020	38.691	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	320	ALA	0	0.009	0.005	37.370	0.005	0.005	0.000	0.000	0.000	0.000
297	A	321	THR	0	0.019	0.022	34.814	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	322	PRO	0	-0.024	-0.018	37.062	0.005	0.005	0.000	0.000	0.000	0.000
299	A	323	GLY	0	0.015	0.011	36.026	0.004	0.004	0.000	0.000	0.000	0.000
300	A	324	GLU	-1	-0.986	-0.989	35.775	0.139	0.139	0.000	0.000	0.000	0.000
301	A	325	ASP	-1	-0.928	-0.956	36.938	0.133	0.133	0.000	0.000	0.000	0.000
302	A	326	GLY	0	-0.020	-0.008	39.273	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	327	PRO	0	-0.081	-0.042	38.430	0.003	0.003	0.000	0.000	0.000	0.000
304	A	328	VAL	0	0.022	0.010	32.637	0.003	0.003	0.000	0.000	0.000	0.000
305	A	329	PRO	0	0.028	0.020	33.422	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	330	LEU	0	-0.029	0.000	33.259	0.006	0.006	0.000	0.000	0.000	0.000
307	A	331	ASN	0	0.056	0.019	28.671	-0.019	-0.019	0.000	0.000	0.000	0.000
308	A	332	GLY	0	0.012	-0.001	26.052	0.013	0.013	0.000	0.000	0.000	0.000
309	A	333	THR	0	0.009	-0.014	21.551	-0.024	-0.024	0.000	0.000	0.000	0.000
310	A	334	SER	0	0.019	0.017	24.702	-0.022	-0.022	0.000	0.000	0.000	0.000
311	A	335	PHE	0	-0.028	-0.017	26.429	-0.015	-0.015	0.000	0.000	0.000	0.000
312	A	336	SER	0	0.021	0.015	25.864	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	337	ALA	0	0.008	-0.009	25.074	-0.020	-0.020	0.000	0.000	0.000	0.000
314	A	338	ALA	0	0.041	0.033	27.005	-0.017	-0.017	0.000	0.000	0.000	0.000
315	A	339	TYR	0	0.059	0.006	30.616	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	340	VAL	0	-0.011	0.000	26.381	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	341	SER	0	-0.006	-0.021	29.058	-0.025	-0.025	0.000	0.000	0.000	0.000
318	A	342	GLY	0	0.024	0.009	30.543	0.000	0.000	0.000	0.000	0.000	0.000
319	A	343	LEU	0	-0.008	0.000	30.892	0.002	0.002	0.000	0.000	0.000	0.000
320	A	344	ALA	0	0.016	0.004	29.871	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	345	ALA	0	0.005	0.012	31.998	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	346	LEU	0	-0.022	-0.006	35.228	0.004	0.004	0.000	0.000	0.000	0.000
323	A	347	VAL	0	-0.009	-0.024	32.761	0.002	0.002	0.000	0.000	0.000	0.000
324	A	348	LYS	1	0.832	0.921	34.087	0.274	0.274	0.000	0.000	0.000	0.000
325	A	349	GLN	0	0.050	0.023	35.828	0.003	0.003	0.000	0.000	0.000	0.000
326	A	350	ARG	1	0.829	0.919	38.667	0.186	0.186	0.000	0.000	0.000	0.000
327	A	351	PHE	0	-0.022	-0.011	36.196	0.003	0.003	0.000	0.000	0.000	0.000
328	A	352	PRO	0	0.022	0.018	36.604	-0.017	-0.017	0.000	0.000	0.000	0.000
329	A	353	ASP	-1	-0.910	-0.952	37.516	-0.239	-0.239	0.000	0.000	0.000	0.000
330	A	354	LEU	0	-0.034	0.012	32.674	-0.018	-0.018	0.000	0.000	0.000	0.000
331	A	355	THR	0	-0.026	-0.054	28.583	0.010	0.010	0.000	0.000	0.000	0.000
332	A	356	PRO	0	0.021	-0.008	26.829	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	357	ALA	0	0.017	0.011	24.893	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	358	GLN	0	0.027	0.017	26.122	0.010	0.010	0.000	0.000	0.000	0.000
335	A	359	ILE	0	0.018	0.008	29.178	0.017	0.017	0.000	0.000	0.000	0.000
336	A	360	ILE	0	0.019	0.000	23.245	0.021	0.021	0.000	0.000	0.000	0.000
337	A	361	ASN	0	-0.032	-0.004	26.059	-0.022	-0.022	0.000	0.000	0.000	0.000
338	A	362	ARG	1	0.859	0.924	26.979	0.284	0.284	0.000	0.000	0.000	0.000
339	A	363	ILE	0	-0.005	0.005	27.240	0.021	0.021	0.000	0.000	0.000	0.000
340	A	364	THR	0	-0.035	-0.034	22.811	0.006	0.006	0.000	0.000	0.000	0.000
341	A	365	ALA	0	-0.028	-0.001	25.907	0.002	0.002	0.000	0.000	0.000	0.000
342	A	366	THR	0	-0.045	-0.037	28.130	0.025	0.025	0.000	0.000	0.000	0.000
343	A	367	ALA	0	-0.062	-0.003	26.258	0.028	0.028	0.000	0.000	0.000	0.000
344	A	368	ARG	1	0.893	0.929	28.062	0.176	0.176	0.000	0.000	0.000	0.000
345	A	369	HIS	1	0.856	0.915	22.287	0.346	0.346	0.000	0.000	0.000	0.000
346	A	370	PRO	0	0.023	0.002	27.776	-0.015	-0.015	0.000	0.000	0.000	0.000
347	A	371	GLY	0	-0.016	0.006	26.385	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	372	GLY	0	-0.007	0.008	25.683	-0.014	-0.014	0.000	0.000	0.000	0.000
349	A	373	GLY	0	0.020	0.012	22.108	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	374	VAL	0	-0.012	0.002	17.378	0.026	0.026	0.000	0.000	0.000	0.000
351	A	375	ASP	-1	-0.793	-0.899	17.427	-0.340	-0.340	0.000	0.000	0.000	0.000
352	A	376	ASN	0	-0.011	-0.019	11.800	-0.106	-0.106	0.000	0.000	0.000	0.000
353	A	377	TYR	0	0.001	-0.007	15.835	0.027	0.027	0.000	0.000	0.000	0.000
354	A	378	VAL	0	-0.009	-0.018	19.269	0.026	0.026	0.000	0.000	0.000	0.000
355	A	379	GLY	0	0.045	0.047	18.913	-0.010	-0.010	0.000	0.000	0.000	0.000
356	A	380	ALA	0	-0.019	-0.030	19.907	0.012	0.012	0.000	0.000	0.000	0.000
357	A	381	GLY	0	-0.035	-0.017	22.736	0.031	0.031	0.000	0.000	0.000	0.000
358	A	382	VAL	0	-0.035	-0.020	25.086	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	383	ILE	0	0.019	0.010	27.545	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	384	ASP	-1	-0.814	-0.904	29.604	-0.161	-0.161	0.000	0.000	0.000	0.000
361	A	385	PRO	0	0.030	0.003	33.106	-0.010	-0.010	0.000	0.000	0.000	0.000
362	A	386	VAL	0	0.022	0.003	35.123	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	387	ALA	0	0.032	0.036	34.437	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	388	ALA	0	0.056	0.028	32.451	-0.009	-0.009	0.000	0.000	0.000	0.000
365	A	389	LEU	0	-0.044	-0.013	34.077	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	390	THR	0	-0.083	-0.057	37.491	0.004	0.004	0.000	0.000	0.000	0.000
367	A	391	TRP	0	-0.015	0.007	33.272	0.002	0.002	0.000	0.000	0.000	0.000
368	A	392	GLU	-1	-0.904	-0.945	37.159	-0.231	-0.231	0.000	0.000	0.000	0.000
369	A	393	ILE	0	-0.065	-0.032	31.195	-0.008	-0.008	0.000	0.000	0.000	0.000
370	A	394	PRO	0	-0.028	-0.010	32.419	0.002	0.002	0.000	0.000	0.000	0.000
371	A	395	ASP	-1	-0.865	-0.924	31.793	-0.337	-0.337	0.000	0.000	0.000	0.000
372	A	396	GLY	0	-0.009	-0.003	28.136	-0.014	-0.014	0.000	0.000	0.000	0.000
373	A	397	PRO	0	-0.015	-0.015	24.704	0.024	0.024	0.000	0.000	0.000	0.000
374	A	398	GLU	-1	-0.892	-0.942	27.399	-0.414	-0.414	0.000	0.000	0.000	0.000
375	A	399	LYS	1	0.871	0.949	24.057	0.519	0.519	0.000	0.000	0.000	0.000
376	A	400	ALA	0	0.034	0.027	20.283	-0.014	-0.014	0.000	0.000	0.000	0.000
377	A	401	PRO	0	-0.022	-0.005	17.638	0.002	0.002	0.000	0.000	0.000	0.000
378	A	402	PHE	0	0.027	-0.012	13.914	-0.087	-0.087	0.000	0.000	0.000	0.000
379	A	403	ARG	1	0.934	0.986	8.828	3.425	3.425	0.000	0.000	0.000	0.000
380	A	404	VAL	0	0.026	0.011	13.820	0.091	0.091	0.000	0.000	0.000	0.000
381	A	405	LYS	1	0.885	0.958	13.508	1.028	1.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:HIS)