FMO DATABASE

FMODB ID: G64N1

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	OptH
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	-5906332.696589
FMO2-HF: Nuclear repulsion	5767381.246433
FMO2-HF: Total energy	-138951.450156
FMO2-MP2: Total energy	-139358.352504

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.
-47.947	-43.61	13.713	-7.885	-10.165	-0.064

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 : -0.068 / q_NPA : -0.052

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	-0.845	-0.903	1.834	-45.894	-44.609	12.866	-6.727	-7.424	-0.072
4	A	26	PRO	0	-0.031	-0.027	4.192	2.666	2.837	0.000	-0.058	-0.113	0.000
5	A	27	PRO	0	0.009	0.031	7.848	-0.369	-0.369	0.000	0.000	0.000	0.000
6	A	28	VAL	0	-0.020	-0.021	9.548	0.037	0.037	0.000	0.000	0.000	0.000
7	A	29	ILE	0	-0.019	-0.015	12.105	0.234	0.234	0.000	0.000	0.000	0.000
8	A	30	ASP	-1	-0.930	-0.977	15.863	-0.720	-0.720	0.000	0.000	0.000	0.000
9	A	31	ALA	0	0.015	-0.008	18.356	0.079	0.079	0.000	0.000	0.000	0.000
10	A	32	GLY	0	0.007	0.012	21.409	0.056	0.056	0.000	0.000	0.000	0.000
11	A	33	ALA	0	-0.026	-0.001	21.140	0.056	0.056	0.000	0.000	0.000	0.000
12	A	34	VAL	0	-0.042	-0.026	23.174	0.014	0.014	0.000	0.000	0.000	0.000
13	A	35	PRO	0	-0.030	0.003	24.345	0.030	0.030	0.000	0.000	0.000	0.000
14	A	36	PRO	0	0.044	0.017	27.085	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	37	ASP	-1	-0.809	-0.891	30.728	-0.188	-0.188	0.000	0.000	0.000	0.000
16	A	38	GLU	-1	-0.931	-0.957	32.304	-0.106	-0.106	0.000	0.000	0.000	0.000
17	A	39	THR	0	-0.002	-0.006	32.470	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	40	GLY	0	0.002	0.012	33.947	0.006	0.006	0.000	0.000	0.000	0.000
19	A	41	PRO	0	-0.001	0.013	30.557	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	42	ASP	-1	-0.888	-0.947	25.651	0.017	0.017	0.000	0.000	0.000	0.000
21	A	43	GLN	0	-0.029	-0.004	26.818	0.009	0.009	0.000	0.000	0.000	0.000
22	A	44	PRO	0	0.016	-0.004	30.524	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	45	THR	0	-0.026	-0.033	31.580	0.017	0.017	0.000	0.000	0.000	0.000
24	A	46	GLU	-1	-0.826	-0.904	34.188	0.091	0.091	0.000	0.000	0.000	0.000
25	A	47	GLN	0	-0.011	-0.003	35.503	0.003	0.003	0.000	0.000	0.000	0.000
26	A	48	ARG	1	0.778	0.855	33.730	-0.126	-0.126	0.000	0.000	0.000	0.000
27	A	49	LYS	1	0.914	0.982	31.334	-0.131	-0.131	0.000	0.000	0.000	0.000
28	A	50	ILE	0	0.036	0.014	37.259	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	51	CYS	0	-0.087	-0.040	36.061	0.011	0.011	0.000	0.000	0.000	0.000
30	A	52	ALA	0	0.036	0.030	36.692	0.003	0.003	0.000	0.000	0.000	0.000
31	A	53	THR	0	-0.018	-0.014	38.661	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	54	PRO	0	-0.003	0.008	38.564	0.007	0.007	0.000	0.000	0.000	0.000
33	A	55	THR	0	-0.014	-0.018	39.984	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	56	VAL	0	0.027	-0.003	41.531	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	57	MET	0	-0.018	0.004	39.821	0.008	0.008	0.000	0.000	0.000	0.000
36	A	58	PRO	0	-0.001	0.003	43.191	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	59	ASN	0	-0.039	-0.022	46.018	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	60	SER	0	0.026	0.009	44.594	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	61	ASN	0	0.019	0.004	46.515	0.000	0.000	0.000	0.000	0.000	0.000
40	A	62	PHE	0	0.012	-0.004	42.805	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	63	ALA	0	0.024	0.020	47.153	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	64	ASP	-1	-0.921	-0.948	46.342	-0.041	-0.041	0.000	0.000	0.000	0.000
43	A	65	ARG	1	0.841	0.908	43.325	0.081	0.081	0.000	0.000	0.000	0.000
44	A	66	PRO	0	0.039	0.024	39.662	0.004	0.004	0.000	0.000	0.000	0.000
45	A	67	TRP	0	0.031	0.010	32.340	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	68	ALA	0	0.023	0.018	35.212	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	69	ASN	0	-0.033	-0.036	36.748	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	70	ASP	-1	-0.875	-0.931	39.513	-0.088	-0.088	0.000	0.000	0.000	0.000
49	A	71	TYR	0	-0.060	-0.028	31.626	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	72	LEU	0	-0.016	-0.014	32.293	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	73	ARG	1	0.924	0.969	36.300	0.140	0.140	0.000	0.000	0.000	0.000
52	A	74	ILE	0	0.059	0.024	36.957	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	75	GLN	0	0.013	0.008	40.009	0.000	0.000	0.000	0.000	0.000	0.000
54	A	76	GLU	-1	-0.911	-0.955	42.004	-0.130	-0.130	0.000	0.000	0.000	0.000
55	A	77	ALA	0	-0.001	-0.013	38.818	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	78	GLN	0	-0.027	-0.026	40.745	0.001	0.001	0.000	0.000	0.000	0.000
57	A	79	LYS	1	0.816	0.928	43.026	0.127	0.127	0.000	0.000	0.000	0.000
58	A	80	PHE	0	-0.076	-0.037	41.473	0.000	0.000	0.000	0.000	0.000	0.000
59	A	81	ALA	0	-0.002	-0.002	40.074	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	82	THR	0	-0.009	-0.048	41.956	0.001	0.001	0.000	0.000	0.000	0.000
61	A	83	GLY	0	0.031	0.010	39.457	0.003	0.003	0.000	0.000	0.000	0.000
62	A	84	ALA	0	0.022	0.013	40.216	0.000	0.000	0.000	0.000	0.000	0.000
63	A	85	GLY	0	-0.032	-0.017	42.485	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	86	VAL	0	-0.055	-0.009	36.112	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	87	THR	0	0.014	0.005	36.673	0.020	0.020	0.000	0.000	0.000	0.000
66	A	88	VAL	0	-0.012	-0.011	32.626	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	89	ALA	0	-0.006	0.003	31.848	0.019	0.019	0.000	0.000	0.000	0.000
68	A	90	VAL	0	-0.014	-0.025	31.464	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	91	ILE	0	-0.006	0.003	27.373	0.017	0.017	0.000	0.000	0.000	0.000
70	A	92	ASP	-1	-0.699	-0.802	28.319	-0.085	-0.085	0.000	0.000	0.000	0.000
71	A	93	THR	0	0.023	0.004	29.857	0.002	0.002	0.000	0.000	0.000	0.000
72	A	94	GLY	0	0.004	0.012	32.003	0.011	0.011	0.000	0.000	0.000	0.000
73	A	95	VAL	0	-0.012	-0.028	35.261	0.001	0.001	0.000	0.000	0.000	0.000
74	A	96	ASN	0	-0.014	0.005	38.086	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	97	GLY	0	0.018	0.007	41.594	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	98	SER	0	0.034	0.012	43.485	0.005	0.005	0.000	0.000	0.000	0.000
77	A	99	PRO	0	-0.001	-0.016	46.013	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	100	ARG	1	0.773	0.873	45.464	0.056	0.056	0.000	0.000	0.000	0.000
79	A	101	VAL	0	0.028	0.018	39.932	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	102	PRO	0	-0.013	0.024	42.933	0.004	0.004	0.000	0.000	0.000	0.000
81	A	103	ALA	0	-0.040	-0.027	39.540	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	104	GLU	-1	-0.853	-0.926	40.616	-0.115	-0.115	0.000	0.000	0.000	0.000
83	A	105	PRO	0	-0.019	-0.022	39.746	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	106	GLY	0	0.043	0.023	36.573	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	107	GLY	0	-0.033	-0.024	36.015	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	108	ASP	-1	-0.742	-0.863	34.840	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	109	PHE	0	0.005	-0.013	30.154	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	110	VAL	0	-0.026	-0.001	30.229	0.011	0.011	0.000	0.000	0.000	0.000
89	A	111	ASP	-1	-0.883	-0.935	32.552	0.019	0.019	0.000	0.000	0.000	0.000
90	A	112	ALA	0	-0.023	-0.020	36.266	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	113	ALA	0	-0.042	-0.011	37.590	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	114	GLY	0	0.004	0.021	39.020	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	115	ASN	0	0.021	-0.019	39.295	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	116	GLY	0	0.042	0.033	36.546	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	117	MET	0	-0.068	-0.005	37.434	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	118	SER	0	0.009	-0.005	38.749	0.009	0.009	0.000	0.000	0.000	0.000
97	A	119	ASP	-1	-0.746	-0.846	35.620	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	121	ASP	-1	-0.726	-0.860	31.505	0.053	0.053	0.000	0.000	0.000	0.000
99	A	122	ALA	0	-0.032	0.011	34.216	0.006	0.006	0.000	0.000	0.000	0.000
100	A	123	HIS	1	0.853	0.900	28.705	0.045	0.045	0.000	0.000	0.000	0.000
101	A	124	GLY	0	0.047	0.024	32.836	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	125	THR	0	-0.013	-0.027	33.694	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	126	MET	0	-0.039	0.002	34.992	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	127	THR	0	-0.009	-0.009	30.774	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	128	ALA	0	0.014	0.004	33.432	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	129	ALA	0	-0.013	-0.002	36.081	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	130	ILE	0	-0.010	0.002	33.428	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	131	ILE	0	-0.022	0.002	31.961	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	132	GLY	0	0.035	0.012	35.694	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	133	GLY	0	0.009	0.011	39.276	0.006	0.006	0.000	0.000	0.000	0.000
111	A	134	ARG	1	0.837	0.912	41.607	0.113	0.113	0.000	0.000	0.000	0.000
112	A	135	PRO	0	0.005	0.013	45.101	0.005	0.005	0.000	0.000	0.000	0.000
113	A	136	SER	0	0.016	0.010	47.176	0.002	0.002	0.000	0.000	0.000	0.000
114	A	137	PRO	0	-0.018	-0.008	50.210	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	138	THR	0	-0.045	-0.038	52.263	0.001	0.001	0.000	0.000	0.000	0.000
116	A	139	ASP	-1	-0.790	-0.873	47.054	-0.049	-0.049	0.000	0.000	0.000	0.000
117	A	140	GLY	0	0.055	0.036	46.964	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	141	PHE	0	-0.033	-0.014	38.882	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	142	VAL	0	-0.060	-0.043	42.316	0.001	0.001	0.000	0.000	0.000	0.000
120	A	143	GLY	0	0.042	0.035	39.089	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	144	MET	0	-0.051	-0.028	34.090	0.000	0.000	0.000	0.000	0.000	0.000
122	A	145	ALA	0	-0.026	-0.014	37.470	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	146	PRO	0	-0.038	-0.013	39.249	0.000	0.000	0.000	0.000	0.000	0.000
124	A	147	ASP	-1	-0.822	-0.882	42.254	-0.118	-0.118	0.000	0.000	0.000	0.000
125	A	148	VAL	0	-0.068	-0.008	37.502	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	149	ARG	1	0.868	0.937	40.284	0.165	0.165	0.000	0.000	0.000	0.000
127	A	150	LEU	0	0.006	-0.001	36.878	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	151	LEU	0	0.026	0.016	35.958	0.009	0.009	0.000	0.000	0.000	0.000
129	A	152	SER	0	-0.047	-0.029	35.370	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	153	LEU	0	-0.043	-0.013	31.506	0.003	0.003	0.000	0.000	0.000	0.000
131	A	154	ARG	1	0.858	0.924	32.050	0.014	0.014	0.000	0.000	0.000	0.000
132	A	155	GLN	0	-0.042	-0.033	24.507	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	156	THR	0	0.002	0.010	25.123	0.015	0.015	0.000	0.000	0.000	0.000
134	A	157	SER	0	-0.002	-0.050	28.421	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	158	VAL	0	-0.051	-0.026	28.037	0.020	0.020	0.000	0.000	0.000	0.000
136	A	159	ALA	0	-0.033	-0.023	30.251	0.018	0.018	0.000	0.000	0.000	0.000
137	A	160	PHE	0	0.042	0.014	32.132	0.000	0.000	0.000	0.000	0.000	0.000
138	A	161	GLN	0	-0.003	0.000	28.844	0.029	0.029	0.000	0.000	0.000	0.000
139	A	162	PRO	0	0.025	0.021	28.012	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	163	LYS	1	0.899	0.956	31.266	-0.059	-0.059	0.000	0.000	0.000	0.000
141	A	164	GLY	0	-0.021	0.007	32.312	0.005	0.005	0.000	0.000	0.000	0.000
142	A	165	ALA	0	0.017	0.003	29.980	0.007	0.007	0.000	0.000	0.000	0.000
143	A	166	ARG	1	0.892	0.936	19.162	-0.476	-0.476	0.000	0.000	0.000	0.000
144	A	167	GLN	0	-0.022	-0.003	24.877	0.018	0.018	0.000	0.000	0.000	0.000
145	A	168	ASP	-1	-0.818	-0.922	22.583	0.429	0.429	0.000	0.000	0.000	0.000
146	A	169	PRO	0	0.006	-0.002	21.939	0.019	0.019	0.000	0.000	0.000	0.000
147	A	170	ASN	0	-0.010	-0.014	18.349	0.092	0.092	0.000	0.000	0.000	0.000
148	A	171	ASP	-1	-0.783	-0.881	17.203	0.483	0.483	0.000	0.000	0.000	0.000
149	A	172	PRO	0	-0.040	-0.013	13.600	-0.031	-0.031	0.000	0.000	0.000	0.000
150	A	173	ASN	0	0.068	0.026	15.993	-0.104	-0.104	0.000	0.000	0.000	0.000
151	A	174	THR	0	0.031	0.020	18.376	-0.052	-0.052	0.000	0.000	0.000	0.000
152	A	175	THR	0	-0.066	-0.023	17.634	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	176	GLN	0	0.037	-0.006	20.669	-0.065	-0.065	0.000	0.000	0.000	0.000
154	A	177	THR	0	0.019	0.022	16.694	-0.065	-0.065	0.000	0.000	0.000	0.000
155	A	178	ALA	0	0.010	0.011	17.956	-0.071	-0.071	0.000	0.000	0.000	0.000
156	A	179	GLY	0	0.028	0.015	19.332	-0.064	-0.064	0.000	0.000	0.000	0.000
157	A	180	SER	0	-0.073	-0.087	22.084	-0.054	-0.054	0.000	0.000	0.000	0.000
158	A	181	ILE	0	0.042	0.019	16.646	-0.047	-0.047	0.000	0.000	0.000	0.000
159	A	182	ARG	1	0.803	0.888	20.609	-0.097	-0.097	0.000	0.000	0.000	0.000
160	A	183	SER	0	0.005	0.000	23.126	-0.030	-0.030	0.000	0.000	0.000	0.000
161	A	184	LEU	0	0.000	0.011	21.421	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	185	ALA	0	-0.009	0.010	22.959	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	186	ARG	1	0.869	0.915	24.721	0.084	0.084	0.000	0.000	0.000	0.000
164	A	187	SER	0	-0.022	-0.017	27.305	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	188	VAL	0	0.032	0.008	24.328	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	189	VAL	0	-0.020	-0.007	26.934	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	190	HIS	1	0.831	0.903	29.098	0.168	0.168	0.000	0.000	0.000	0.000
168	A	191	ALA	0	0.017	-0.001	30.424	0.009	0.009	0.000	0.000	0.000	0.000
169	A	192	ALA	0	0.030	0.012	29.613	0.003	0.003	0.000	0.000	0.000	0.000
170	A	193	ASN	0	-0.057	0.007	31.728	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	194	LEU	0	-0.050	-0.011	34.432	0.014	0.014	0.000	0.000	0.000	0.000
172	A	195	GLY	0	-0.053	-0.021	35.295	0.011	0.011	0.000	0.000	0.000	0.000
173	A	196	ALA	0	-0.040	-0.008	32.586	0.004	0.004	0.000	0.000	0.000	0.000
174	A	197	GLN	0	0.028	0.008	32.976	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	198	VAL	0	-0.018	0.005	30.020	-0.027	-0.027	0.000	0.000	0.000	0.000
176	A	199	ILE	0	0.009	0.001	27.497	0.028	0.028	0.000	0.000	0.000	0.000
177	A	200	ASN	0	0.047	0.049	27.381	-0.044	-0.044	0.000	0.000	0.000	0.000
178	A	201	ILE	0	-0.025	-0.012	23.215	0.024	0.024	0.000	0.000	0.000	0.000
179	A	202	SER	0	-0.046	-0.091	24.538	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	203	GLU	-1	-0.822	-0.850	21.079	0.021	0.021	0.000	0.000	0.000	0.000
181	A	204	ALA	0	-0.030	-0.010	18.256	-0.062	-0.062	0.000	0.000	0.000	0.000
182	A	205	ALA	0	0.018	0.022	17.507	0.082	0.082	0.000	0.000	0.000	0.000
183	A	206	CYS	0	-0.103	-0.045	14.173	0.024	0.024	0.000	0.000	0.000	0.000
184	A	207	TYR	0	-0.031	-0.081	10.462	0.083	0.083	0.000	0.000	0.000	0.000
185	A	208	LYS	1	0.929	0.966	9.031	-1.378	-1.378	0.000	0.000	0.000	0.000
186	A	209	VAL	0	0.062	0.039	2.785	-3.144	-1.985	0.777	-0.748	-1.188	0.009
187	A	210	THR	0	-0.009	-0.014	6.085	-0.479	-0.479	0.000	0.000	0.000	0.000
188	A	211	ARG	1	0.776	0.877	7.685	-1.817	-1.817	0.000	0.000	0.000	0.000
189	A	212	ARG	1	0.986	0.998	5.513	0.501	0.501	0.000	0.000	0.000	0.000
190	A	213	ILE	0	-0.002	0.016	10.418	-0.031	-0.031	0.000	0.000	0.000	0.000
191	A	214	ASP	-1	-0.908	-0.956	13.386	-0.470	-0.470	0.000	0.000	0.000	0.000
192	A	215	GLU	-1	-0.726	-0.787	14.357	-0.539	-0.539	0.000	0.000	0.000	0.000
193	A	216	THR	0	-0.033	-0.022	15.974	-0.116	-0.116	0.000	0.000	0.000	0.000
194	A	217	SER	0	0.072	0.036	17.888	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	218	LEU	0	-0.013	-0.009	18.320	0.007	0.007	0.000	0.000	0.000	0.000
196	A	219	GLY	0	0.051	0.027	17.406	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	220	ALA	0	-0.021	-0.010	18.317	-0.027	-0.027	0.000	0.000	0.000	0.000
198	A	221	ALA	0	0.019	0.006	21.199	0.019	0.019	0.000	0.000	0.000	0.000
199	A	222	ILE	0	0.003	0.008	19.339	0.026	0.026	0.000	0.000	0.000	0.000
200	A	223	ASN	0	0.025	0.027	20.416	-0.022	-0.022	0.000	0.000	0.000	0.000
201	A	224	TYR	0	-0.077	-0.074	22.212	0.022	0.022	0.000	0.000	0.000	0.000
202	A	225	ALA	0	0.037	0.005	25.593	0.026	0.026	0.000	0.000	0.000	0.000
203	A	226	VAL	0	0.000	0.017	23.102	0.026	0.026	0.000	0.000	0.000	0.000
204	A	227	ASN	0	-0.046	-0.064	21.780	0.046	0.046	0.000	0.000	0.000	0.000
205	A	228	VAL	0	-0.081	-0.030	26.019	0.015	0.015	0.000	0.000	0.000	0.000
206	A	229	LYS	1	0.911	0.951	28.897	0.311	0.311	0.000	0.000	0.000	0.000
207	A	230	GLY	0	-0.003	0.024	29.294	0.024	0.024	0.000	0.000	0.000	0.000
208	A	231	ALA	0	-0.016	-0.010	28.535	0.019	0.019	0.000	0.000	0.000	0.000
209	A	232	VAL	0	0.007	-0.002	26.852	-0.045	-0.045	0.000	0.000	0.000	0.000
210	A	233	ILE	0	-0.013	-0.004	23.453	0.036	0.036	0.000	0.000	0.000	0.000
211	A	234	VAL	0	-0.002	0.011	23.806	-0.054	-0.054	0.000	0.000	0.000	0.000
212	A	235	VAL	0	0.017	0.009	19.682	0.040	0.040	0.000	0.000	0.000	0.000
213	A	236	ALA	0	0.025	0.008	22.184	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	237	ALA	0	-0.007	-0.004	18.470	-0.027	-0.027	0.000	0.000	0.000	0.000
215	A	238	GLY	0	0.066	0.028	17.612	0.016	0.016	0.000	0.000	0.000	0.000
216	A	239	ASN	0	-0.021	-0.004	19.602	-0.039	-0.039	0.000	0.000	0.000	0.000
217	A	240	THR	0	-0.001	-0.008	17.437	0.027	0.027	0.000	0.000	0.000	0.000
218	A	241	GLY	0	-0.025	-0.027	18.912	-0.044	-0.044	0.000	0.000	0.000	0.000
219	A	242	GLN	0	-0.068	-0.030	18.816	0.020	0.020	0.000	0.000	0.000	0.000
220	A	243	ASP	-1	-0.845	-0.919	15.958	0.726	0.726	0.000	0.000	0.000	0.000
221	A	245	SER	0	0.063	0.027	12.564	-0.030	-0.030	0.000	0.000	0.000	0.000
222	A	246	GLN	0	0.054	0.008	13.171	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	247	ASN	0	-0.019	-0.001	9.475	0.493	0.493	0.000	0.000	0.000	0.000
224	A	248	PRO	0	-0.016	-0.004	9.310	-0.125	-0.125	0.000	0.000	0.000	0.000
225	A	249	PRO	0	-0.023	-0.017	11.368	-0.135	-0.135	0.000	0.000	0.000	0.000
226	A	250	PRO	0	0.017	0.002	10.835	0.105	0.105	0.000	0.000	0.000	0.000
227	A	251	ASP	-1	-0.820	-0.892	10.566	0.324	0.324	0.000	0.000	0.000	0.000
228	A	252	PRO	0	-0.042	-0.027	12.211	-0.166	-0.166	0.000	0.000	0.000	0.000
229	A	253	SER	0	-0.107	-0.049	13.764	-0.055	-0.055	0.000	0.000	0.000	0.000
230	A	254	VAL	0	-0.010	-0.004	9.399	0.016	0.016	0.000	0.000	0.000	0.000
231	A	255	PRO	0	0.035	0.017	12.138	-0.215	-0.215	0.000	0.000	0.000	0.000
232	A	256	SER	0	-0.046	-0.029	10.784	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	257	ASP	-1	-0.812	-0.900	6.678	-3.571	-3.571	0.000	0.000	0.000	0.000
234	A	258	PRO	0	0.020	0.019	9.616	0.225	0.225	0.000	0.000	0.000	0.000
235	A	259	ARG	1	0.862	0.926	10.556	1.303	1.303	0.000	0.000	0.000	0.000
236	A	260	GLY	0	0.063	0.040	8.538	0.151	0.151	0.000	0.000	0.000	0.000
237	A	261	TRP	0	0.011	-0.016	4.388	0.244	0.391	-0.001	-0.006	-0.140	0.000
238	A	262	ARG	1	0.888	0.947	3.072	-2.360	-1.401	0.071	-0.220	-0.809	0.000
239	A	263	GLU	-1	-0.879	-0.950	3.994	1.483	1.942	0.001	-0.111	-0.350	-0.001
240	A	264	VAL	0	-0.081	-0.021	5.511	0.678	0.678	0.000	0.000	0.000	0.000
241	A	265	GLN	0	-0.015	-0.014	4.489	0.859	1.016	-0.001	-0.015	-0.141	0.000
242	A	266	THR	0	-0.103	-0.065	6.792	0.556	0.556	0.000	0.000	0.000	0.000
243	A	267	ILE	0	0.020	0.020	7.352	-0.360	-0.360	0.000	0.000	0.000	0.000
244	A	268	VAL	0	0.018	0.003	10.037	0.191	0.191	0.000	0.000	0.000	0.000
245	A	269	SER	0	-0.050	-0.020	13.694	-0.239	-0.239	0.000	0.000	0.000	0.000
246	A	270	PRO	0	0.049	0.007	15.953	0.108	0.108	0.000	0.000	0.000	0.000
247	A	271	ALA	0	0.057	0.016	15.756	-0.113	-0.113	0.000	0.000	0.000	0.000
248	A	272	TRP	0	-0.051	-0.041	8.411	-0.241	-0.241	0.000	0.000	0.000	0.000
249	A	273	TYR	0	-0.061	-0.051	12.926	-0.336	-0.336	0.000	0.000	0.000	0.000
250	A	274	ASP	-1	-0.883	-0.908	14.760	-1.146	-1.146	0.000	0.000	0.000	0.000
251	A	275	PRO	0	-0.049	-0.033	14.651	-0.234	-0.234	0.000	0.000	0.000	0.000
252	A	276	LEU	0	-0.052	-0.037	17.846	0.110	0.110	0.000	0.000	0.000	0.000
253	A	277	VAL	0	-0.035	-0.003	18.362	0.100	0.100	0.000	0.000	0.000	0.000
254	A	278	LEU	0	0.017	0.007	19.870	-0.067	-0.067	0.000	0.000	0.000	0.000
255	A	279	THR	0	0.001	-0.006	17.144	0.091	0.091	0.000	0.000	0.000	0.000
256	A	280	VAL	0	-0.047	-0.012	20.041	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	281	GLY	0	0.041	0.010	21.737	0.039	0.039	0.000	0.000	0.000	0.000
258	A	282	SER	0	-0.028	-0.044	22.266	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	283	ILE	0	-0.026	0.005	24.847	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	284	GLY	0	0.072	0.021	27.588	0.007	0.007	0.000	0.000	0.000	0.000
261	A	285	GLN	0	-0.014	-0.016	30.448	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	286	ASN	0	-0.030	-0.018	33.113	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	287	GLY	0	0.001	0.001	31.331	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	288	GLN	0	-0.055	-0.025	27.995	-0.019	-0.019	0.000	0.000	0.000	0.000
265	A	289	PRO	0	0.043	0.021	23.120	0.002	0.002	0.000	0.000	0.000	0.000
266	A	290	SER	0	-0.006	-0.012	24.515	0.015	0.015	0.000	0.000	0.000	0.000
267	A	291	ASN	0	-0.022	-0.020	22.679	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	292	PHE	0	0.021	0.024	21.525	0.031	0.031	0.000	0.000	0.000	0.000
269	A	293	SER	0	0.024	0.017	20.394	0.001	0.001	0.000	0.000	0.000	0.000
270	A	294	MET	0	-0.071	-0.019	13.181	0.054	0.054	0.000	0.000	0.000	0.000
271	A	295	SER	0	-0.018	-0.008	14.340	-0.104	-0.104	0.000	0.000	0.000	0.000
272	A	296	GLY	0	0.041	0.000	12.012	0.102	0.102	0.000	0.000	0.000	0.000
273	A	297	PRO	0	-0.035	-0.014	8.323	0.122	0.122	0.000	0.000	0.000	0.000
274	A	298	TRP	0	0.003	0.005	8.962	-0.166	-0.166	0.000	0.000	0.000	0.000
275	A	299	VAL	0	-0.047	-0.008	13.694	0.098	0.098	0.000	0.000	0.000	0.000
276	A	300	GLY	0	0.049	0.017	16.979	-0.064	-0.064	0.000	0.000	0.000	0.000
277	A	301	ALA	0	-0.023	-0.001	19.653	0.021	0.021	0.000	0.000	0.000	0.000
278	A	302	ALA	0	0.020	0.022	22.436	0.011	0.011	0.000	0.000	0.000	0.000
279	A	303	ALA	0	0.008	-0.003	24.935	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	304	PRO	0	-0.002	-0.004	28.064	0.012	0.012	0.000	0.000	0.000	0.000
281	A	305	GLY	0	0.065	0.030	28.115	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	306	GLU	-1	-0.888	-0.914	28.292	0.013	0.013	0.000	0.000	0.000	0.000
283	A	307	ASN	0	-0.009	-0.012	31.242	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	308	LEU	0	-0.037	-0.001	31.523	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	309	THR	0	-0.015	-0.017	35.607	0.013	0.013	0.000	0.000	0.000	0.000
286	A	310	SER	0	-0.027	-0.031	36.781	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	311	LEU	0	-0.045	0.001	39.034	0.006	0.006	0.000	0.000	0.000	0.000
288	A	312	GLY	0	0.037	0.007	40.080	0.000	0.000	0.000	0.000	0.000	0.000
289	A	313	TYR	0	-0.044	-0.052	38.897	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	314	ASP	-1	-0.843	-0.917	43.447	-0.026	-0.026	0.000	0.000	0.000	0.000
291	A	315	GLY	0	-0.055	-0.025	44.404	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	316	GLN	0	0.008	0.002	45.432	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	317	PRO	0	-0.002	-0.004	43.469	0.001	0.001	0.000	0.000	0.000	0.000
294	A	318	VAL	0	-0.016	0.004	39.278	0.007	0.007	0.000	0.000	0.000	0.000
295	A	319	ASN	0	0.018	-0.011	38.721	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	320	ALA	0	0.014	0.004	37.387	0.005	0.005	0.000	0.000	0.000	0.000
297	A	321	THR	0	-0.020	0.004	34.902	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	322	PRO	0	0.000	-0.008	37.098	0.005	0.005	0.000	0.000	0.000	0.000
299	A	323	GLY	0	0.027	0.021	36.067	0.003	0.003	0.000	0.000	0.000	0.000
300	A	324	GLU	-1	-0.988	-0.991	35.906	0.136	0.136	0.000	0.000	0.000	0.000
301	A	325	ASP	-1	-0.929	-0.956	36.978	0.129	0.129	0.000	0.000	0.000	0.000
302	A	326	GLY	0	-0.023	-0.011	39.312	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	327	PRO	0	-0.082	-0.039	38.466	0.003	0.003	0.000	0.000	0.000	0.000
304	A	328	VAL	0	0.035	0.011	32.726	0.004	0.004	0.000	0.000	0.000	0.000
305	A	329	PRO	0	0.018	0.018	33.291	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	330	LEU	0	-0.043	-0.008	33.281	0.005	0.005	0.000	0.000	0.000	0.000
307	A	331	ASN	0	0.073	0.032	28.672	-0.022	-0.022	0.000	0.000	0.000	0.000
308	A	332	GLY	0	0.000	-0.009	26.074	0.012	0.012	0.000	0.000	0.000	0.000
309	A	333	THR	0	0.009	-0.014	21.654	-0.024	-0.024	0.000	0.000	0.000	0.000
310	A	334	SER	0	0.023	0.018	24.717	-0.024	-0.024	0.000	0.000	0.000	0.000
311	A	335	PHE	0	-0.026	-0.013	26.450	-0.014	-0.014	0.000	0.000	0.000	0.000
312	A	336	SER	0	0.012	0.009	25.875	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	337	ALA	0	0.013	-0.005	25.009	-0.019	-0.019	0.000	0.000	0.000	0.000
314	A	338	ALA	0	0.039	0.031	26.862	-0.016	-0.016	0.000	0.000	0.000	0.000
315	A	339	TYR	0	0.065	0.009	30.506	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	340	VAL	0	-0.013	0.000	26.351	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	341	SER	0	-0.013	-0.034	28.833	-0.025	-0.025	0.000	0.000	0.000	0.000
318	A	342	GLY	0	0.025	0.011	30.429	0.002	0.002	0.000	0.000	0.000	0.000
319	A	343	LEU	0	-0.006	0.001	30.738	0.003	0.003	0.000	0.000	0.000	0.000
320	A	344	ALA	0	0.021	0.005	29.773	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	345	ALA	0	0.002	0.012	31.895	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	346	LEU	0	-0.016	-0.005	35.132	0.005	0.005	0.000	0.000	0.000	0.000
323	A	347	VAL	0	-0.013	-0.023	32.678	0.004	0.004	0.000	0.000	0.000	0.000
324	A	348	LYS	1	0.925	0.971	34.082	0.300	0.300	0.000	0.000	0.000	0.000
325	A	349	GLN	0	0.055	0.029	35.751	0.004	0.004	0.000	0.000	0.000	0.000
326	A	350	ARG	1	0.846	0.930	38.679	0.209	0.209	0.000	0.000	0.000	0.000
327	A	351	PHE	0	-0.032	-0.015	36.046	0.004	0.004	0.000	0.000	0.000	0.000
328	A	352	PRO	0	0.002	0.006	36.464	-0.019	-0.019	0.000	0.000	0.000	0.000
329	A	353	ASP	-1	-0.923	-0.969	37.197	-0.266	-0.266	0.000	0.000	0.000	0.000
330	A	354	LEU	0	-0.059	-0.004	32.409	-0.019	-0.019	0.000	0.000	0.000	0.000
331	A	355	THR	0	-0.034	-0.049	28.382	0.008	0.008	0.000	0.000	0.000	0.000
332	A	356	PRO	0	0.013	-0.012	26.548	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	357	ALA	0	0.023	0.014	24.555	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	358	GLN	0	0.025	0.016	25.827	0.009	0.009	0.000	0.000	0.000	0.000
335	A	359	ILE	0	0.024	0.011	28.931	0.019	0.019	0.000	0.000	0.000	0.000
336	A	360	ILE	0	0.013	-0.002	23.171	0.023	0.023	0.000	0.000	0.000	0.000
337	A	361	ASN	0	-0.026	-0.011	25.968	-0.022	-0.022	0.000	0.000	0.000	0.000
338	A	362	ARG	1	0.861	0.926	26.889	0.318	0.318	0.000	0.000	0.000	0.000
339	A	363	ILE	0	-0.005	-0.001	26.985	0.022	0.022	0.000	0.000	0.000	0.000
340	A	364	THR	0	-0.044	-0.032	22.769	0.008	0.008	0.000	0.000	0.000	0.000
341	A	365	ALA	0	-0.014	0.005	25.776	0.004	0.004	0.000	0.000	0.000	0.000
342	A	366	THR	0	-0.050	-0.035	28.004	0.028	0.028	0.000	0.000	0.000	0.000
343	A	367	ALA	0	-0.049	0.003	26.086	0.030	0.030	0.000	0.000	0.000	0.000
344	A	368	ARG	1	0.950	0.977	27.874	0.203	0.203	0.000	0.000	0.000	0.000
345	A	369	HIS	1	0.865	0.914	22.414	0.384	0.384	0.000	0.000	0.000	0.000
346	A	370	PRO	0	0.026	0.005	27.578	-0.017	-0.017	0.000	0.000	0.000	0.000
347	A	371	GLY	0	-0.016	0.005	26.182	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	372	GLY	0	-0.007	0.008	25.499	-0.015	-0.015	0.000	0.000	0.000	0.000
349	A	373	GLY	0	0.022	0.011	21.935	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	374	VAL	0	-0.015	-0.002	17.120	0.026	0.026	0.000	0.000	0.000	0.000
351	A	375	ASP	-1	-0.803	-0.901	17.220	-0.392	-0.392	0.000	0.000	0.000	0.000
352	A	376	ASN	0	-0.009	-0.022	11.542	-0.118	-0.118	0.000	0.000	0.000	0.000
353	A	377	TYR	0	-0.012	-0.010	15.869	0.025	0.025	0.000	0.000	0.000	0.000
354	A	378	VAL	0	-0.016	-0.018	19.184	0.029	0.029	0.000	0.000	0.000	0.000
355	A	379	GLY	0	0.052	0.049	18.734	-0.010	-0.010	0.000	0.000	0.000	0.000
356	A	380	ALA	0	-0.018	-0.031	19.728	0.016	0.016	0.000	0.000	0.000	0.000
357	A	381	GLY	0	-0.034	-0.018	22.570	0.038	0.038	0.000	0.000	0.000	0.000
358	A	382	VAL	0	-0.049	-0.024	24.902	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	383	ILE	0	0.016	0.006	27.479	-0.006	-0.006	0.000	0.000	0.000	0.000
360	A	384	ASP	-1	-0.874	-0.951	29.439	-0.187	-0.187	0.000	0.000	0.000	0.000
361	A	385	PRO	0	0.032	0.003	32.944	-0.010	-0.010	0.000	0.000	0.000	0.000
362	A	386	VAL	0	0.029	0.010	34.974	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	387	ALA	0	0.035	0.034	34.304	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	388	ALA	0	0.054	0.028	32.333	-0.009	-0.009	0.000	0.000	0.000	0.000
365	A	389	LEU	0	-0.051	-0.018	33.948	-0.009	-0.009	0.000	0.000	0.000	0.000
366	A	390	THR	0	-0.084	-0.057	37.370	0.005	0.005	0.000	0.000	0.000	0.000
367	A	391	TRP	0	-0.012	0.010	33.432	0.002	0.002	0.000	0.000	0.000	0.000
368	A	392	GLU	-1	-0.933	-0.951	37.050	-0.253	-0.253	0.000	0.000	0.000	0.000
369	A	393	ILE	0	-0.059	-0.029	31.137	-0.008	-0.008	0.000	0.000	0.000	0.000
370	A	394	PRO	0	-0.025	-0.009	32.023	0.003	0.003	0.000	0.000	0.000	0.000
371	A	395	ASP	-1	-0.863	-0.924	31.567	-0.372	-0.372	0.000	0.000	0.000	0.000
372	A	396	GLY	0	-0.018	-0.009	27.756	-0.014	-0.014	0.000	0.000	0.000	0.000
373	A	397	PRO	0	-0.013	-0.014	24.444	0.026	0.026	0.000	0.000	0.000	0.000
374	A	398	GLU	-1	-0.903	-0.943	27.061	-0.453	-0.453	0.000	0.000	0.000	0.000
375	A	399	LYS	1	0.924	0.973	23.727	0.582	0.582	0.000	0.000	0.000	0.000
376	A	400	ALA	0	0.024	0.024	19.934	-0.015	-0.015	0.000	0.000	0.000	0.000
377	A	401	PRO	0	-0.028	-0.005	17.323	0.006	0.006	0.000	0.000	0.000	0.000
378	A	402	PHE	0	0.028	-0.009	13.611	-0.106	-0.106	0.000	0.000	0.000	0.000
379	A	403	ARG	1	0.927	0.982	8.932	3.578	3.578	0.000	0.000	0.000	0.000
380	A	404	VAL	0	0.036	0.019	13.662	0.087	0.087	0.000	0.000	0.000	0.000
381	A	405	LYS	1	0.901	0.961	13.734	1.127	1.127	0.000	0.000	0.000	0.000

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