FMO DATABASE

FMODB ID: KK9M3

Calculation Name: 1V6Z-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V6Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKI6

Base Structure: X-ray

Registration Date: 2025-07-14

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

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	417
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2410243.691123
FMO2-HF: Nuclear repulsion	2326169.110827
FMO2-HF: Total energy	-84074.580297
FMO2-MP2: Total energy	-84325.095476

3D Structure Molmil

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:2:ARG)

Summations of interaction energy for fragment #1(A:2:ARG)

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.
-2.297	-1.382	0	-0.473	-0.442	0.001

Interaction energy analysis for fragmet #1(A:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.177 / q_NPA : 0.054

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].	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].
4	A	4	HIS	0	0.081	0.024	3.896	-0.914	0.001	-0.473	-0.442	0.001
5	A	4	HIS	0	-0.011	0.095	5.891	-0.006	-0.006	0.000	0.000	0.000
6	A	5	ARG	0	0.070	-0.088	6.616	0.041	0.041	0.000	0.000	0.000
7	A	5	ARG	1	0.741	0.975	10.034	-0.267	-0.267	0.000	0.000	0.000
8	A	6	ALA	0	0.038	-0.110	10.409	0.045	0.045	0.000	0.000	0.000
9	A	6	ALA	0	-0.046	0.098	12.123	-0.026	-0.026	0.000	0.000	0.000
10	A	7	PHE	0	0.160	-0.078	13.143	0.028	0.028	0.000	0.000	0.000
11	A	7	PHE	0	-0.127	0.094	17.115	-0.001	-0.001	0.000	0.000	0.000
12	A	8	SER	0	-0.019	-0.133	16.805	-0.043	-0.043	0.000	0.000	0.000
13	A	8	SER	0	-0.022	0.091	16.928	-0.018	-0.018	0.000	0.000	0.000
14	A	9	PRO	0	-0.012	-0.107	18.889	0.016	0.016	0.000	0.000	0.000
15	A	10	GLY	0	0.069	0.021	22.611	-0.015	-0.015	0.000	0.000	0.000
16	A	11	LEU	0	-0.006	0.002	19.690	0.003	0.003	0.000	0.000	0.000
17	A	11	LEU	0	-0.100	0.111	18.093	-0.003	-0.003	0.000	0.000	0.000
18	A	12	THR	0	0.018	-0.104	20.559	-0.006	-0.006	0.000	0.000	0.000
19	A	12	THR	0	-0.035	0.069	22.815	-0.010	-0.010	0.000	0.000	0.000
20	A	13	GLY	0	0.108	-0.053	19.855	0.008	0.008	0.000	0.000	0.000
21	A	14	VAL	0	0.036	-0.002	19.475	-0.046	-0.046	0.000	0.000	0.000
22	A	14	VAL	0	-0.107	0.086	20.729	0.004	0.004	0.000	0.000	0.000
23	A	15	LEU	0	0.057	-0.123	17.033	0.047	0.047	0.000	0.000	0.000
24	A	15	LEU	0	-0.054	0.124	13.680	-0.013	-0.013	0.000	0.000	0.000
25	A	16	PRO	0	0.026	-0.075	18.012	0.011	0.011	0.000	0.000	0.000
26	A	17	LEU	0	0.114	0.008	18.436	-0.062	-0.062	0.000	0.000	0.000
27	A	17	LEU	0	-0.032	0.124	21.113	0.003	0.003	0.000	0.000	0.000
28	A	18	ARG	0	0.088	-0.067	18.627	-0.048	-0.048	0.000	0.000	0.000
29	A	18	ARG	1	0.760	0.983	17.473	0.174	0.174	0.000	0.000	0.000
30	A	19	GLU	0	0.046	-0.136	14.830	-0.043	-0.043	0.000	0.000	0.000
31	A	19	GLU	-1	-0.823	-0.748	14.930	-0.221	-0.221	0.000	0.000	0.000
32	A	20	THR	0	0.048	-0.081	13.783	-0.128	-0.128	0.000	0.000	0.000
33	A	20	THR	0	-0.079	0.056	16.152	0.002	0.002	0.000	0.000	0.000
34	A	21	ARG	0	0.118	-0.041	14.213	-0.123	-0.123	0.000	0.000	0.000
35	A	21	ARG	1	0.843	1.061	16.266	0.358	0.358	0.000	0.000	0.000
36	A	22	HIS	0	0.093	-0.086	12.969	-0.076	-0.076	0.000	0.000	0.000
37	A	22	HIS	0	-0.074	0.090	9.136	0.037	0.037	0.000	0.000	0.000
38	A	23	LEU	0	0.121	-0.083	9.670	-0.160	-0.160	0.000	0.000	0.000
39	A	23	LEU	0	-0.088	0.102	8.225	0.003	0.003	0.000	0.000	0.000
40	A	24	VAL	0	0.031	-0.129	9.680	-0.364	-0.364	0.000	0.000	0.000
41	A	24	VAL	0	-0.066	0.102	13.251	0.014	0.014	0.000	0.000	0.000
42	A	25	GLU	0	0.020	-0.124	12.236	-0.107	-0.107	0.000	0.000	0.000
43	A	25	GLU	-1	-0.953	-0.860	14.651	-0.457	-0.457	0.000	0.000	0.000
44	A	26	VAL	0	0.013	-0.108	11.291	-0.064	-0.064	0.000	0.000	0.000
45	A	26	VAL	0	-0.083	0.097	10.430	0.025	0.025	0.000	0.000	0.000
46	A	27	LEU	0	0.043	-0.109	7.166	0.034	0.034	0.000	0.000	0.000
47	A	27	LEU	0	-0.079	0.106	5.792	-0.057	-0.057	0.000	0.000	0.000
48	A	28	ARG	0	0.048	-0.064	6.659	-0.822	-0.822	0.000	0.000	0.000
49	A	28	ARG	1	0.841	1.041	8.181	1.084	1.084	0.000	0.000	0.000
50	A	29	ALA	0	0.193	-0.088	8.332	-0.203	-0.203	0.000	0.000	0.000
51	A	29	ALA	0	-0.072	0.100	8.774	0.037	0.037	0.000	0.000	0.000
52	A	30	ARG	0	-0.024	-0.126	9.239	0.305	0.305	0.000	0.000	0.000
53	A	30	ARG	1	0.861	1.048	10.266	1.198	1.198	0.000	0.000	0.000
54	A	31	VAL	0	0.118	-0.107	11.426	-0.123	-0.123	0.000	0.000	0.000
55	A	31	VAL	0	-0.074	0.133	15.572	0.007	0.007	0.000	0.000	0.000
56	A	32	GLY	0	-0.028	-0.107	13.004	-0.010	-0.010	0.000	0.000	0.000
57	A	33	ASP	0	0.119	-0.014	8.786	0.059	0.059	0.000	0.000	0.000
58	A	33	ASP	-1	-0.891	-0.794	7.752	-2.698	-2.698	0.000	0.000	0.000
59	A	34	ARG	0	0.045	-0.082	8.018	0.257	0.257	0.000	0.000	0.000
60	A	34	ARG	1	0.791	1.008	8.380	0.497	0.497	0.000	0.000	0.000
61	A	35	PHE	0	-0.005	-0.080	7.156	-0.576	-0.576	0.000	0.000	0.000
62	A	35	PHE	0	-0.098	0.046	8.010	-0.019	-0.019	0.000	0.000	0.000
63	A	36	THR	0	0.045	-0.079	8.674	0.138	0.138	0.000	0.000	0.000
64	A	36	THR	0	-0.035	0.074	9.206	0.101	0.101	0.000	0.000	0.000
65	A	37	VAL	0	0.048	-0.090	11.242	-0.099	-0.099	0.000	0.000	0.000
66	A	37	VAL	0	-0.073	0.102	13.734	-0.006	-0.006	0.000	0.000	0.000
67	A	38	PHE	0	0.139	-0.082	14.527	0.045	0.045	0.000	0.000	0.000
68	A	38	PHE	0	-0.049	0.102	13.712	0.024	0.024	0.000	0.000	0.000
69	A	39	ASP	0	-0.007	-0.139	17.259	-0.034	-0.034	0.000	0.000	0.000
70	A	39	ASP	-1	-0.851	-0.781	21.143	-0.025	-0.025	0.000	0.000	0.000
71	A	40	GLY	0	0.020	-0.099	20.702	-0.002	-0.002	0.000	0.000	0.000
72	A	41	GLU	0	0.046	-0.001	22.177	0.025	0.025	0.000	0.000	0.000
73	A	41	GLU	-1	-0.947	-0.815	25.088	0.057	0.057	0.000	0.000	0.000
74	A	42	ARG	0	0.074	-0.113	21.654	0.022	0.022	0.000	0.000	0.000
75	A	42	ARG	1	0.687	0.941	21.552	0.039	0.039	0.000	0.000	0.000
76	A	43	GLU	0	0.148	-0.104	17.524	-0.028	-0.028	0.000	0.000	0.000
77	A	43	GLU	-1	-0.889	-0.763	14.748	0.267	0.267	0.000	0.000	0.000
78	A	44	ALA	0	0.046	-0.121	15.996	0.036	0.036	0.000	0.000	0.000
79	A	44	ALA	0	-0.041	0.121	16.997	-0.011	-0.011	0.000	0.000	0.000
80	A	45	LEU	0	0.097	-0.081	12.718	-0.034	-0.034	0.000	0.000	0.000
81	A	45	LEU	0	-0.108	0.087	9.679	0.017	0.017	0.000	0.000	0.000
82	A	46	ALA	0	0.059	-0.106	12.339	0.050	0.050	0.000	0.000	0.000
83	A	46	ALA	0	-0.054	0.105	13.317	-0.002	-0.002	0.000	0.000	0.000
84	A	47	GLU	0	0.144	-0.107	11.873	-0.132	-0.132	0.000	0.000	0.000
85	A	47	GLU	-1	-0.882	-0.751	12.919	-0.429	-0.429	0.000	0.000	0.000
86	A	48	VAL	0	0.090	-0.112	12.324	0.160	0.160	0.000	0.000	0.000
87	A	48	VAL	0	-0.106	0.115	11.027	-0.020	-0.020	0.000	0.000	0.000
88	A	49	VAL	0	0.062	-0.096	13.759	-0.037	-0.037	0.000	0.000	0.000
89	A	49	VAL	0	-0.115	0.086	17.293	0.013	0.013	0.000	0.000	0.000
90	A	50	ASP	0	0.067	-0.103	17.095	0.011	0.011	0.000	0.000	0.000
91	A	50	ASP	-1	-0.880	-0.822	19.667	-0.416	-0.416	0.000	0.000	0.000
92	A	51	LEU	0	0.031	-0.127	16.055	-0.029	-0.029	0.000	0.000	0.000
93	A	51	LEU	0	-0.049	0.117	13.375	-0.006	-0.006	0.000	0.000	0.000
94	A	52	GLY	0	0.001	-0.074	16.860	0.003	0.003	0.000	0.000	0.000
95	A	53	PRO	0	-0.039	-0.015	19.241	-0.002	-0.002	0.000	0.000	0.000
96	A	54	PRO	0	-0.022	-0.045	19.654	0.038	0.038	0.000	0.000	0.000
97	A	55	LEU	0	0.147	0.032	15.651	0.034	0.034	0.000	0.000	0.000
98	A	55	LEU	0	-0.099	0.086	12.605	-0.022	-0.022	0.000	0.000	0.000
99	A	56	ARG	0	0.029	-0.145	17.129	0.046	0.046	0.000	0.000	0.000
100	A	56	ARG	1	0.894	1.086	19.109	0.317	0.317	0.000	0.000	0.000
101	A	57	TYR	0	0.009	-0.094	15.822	-0.088	-0.088	0.000	0.000	0.000
102	A	57	TYR	0	-0.063	0.095	15.024	0.003	0.003	0.000	0.000	0.000
103	A	58	ARG	0	0.085	-0.076	16.735	0.051	0.051	0.000	0.000	0.000
104	A	58	ARG	1	0.770	0.992	16.786	0.325	0.325	0.000	0.000	0.000
105	A	59	VAL	0	0.112	-0.120	16.651	-0.061	-0.061	0.000	0.000	0.000
106	A	59	VAL	0	-0.064	0.128	18.444	0.000	0.000	0.000	0.000	0.000
107	A	60	LEU	0	-0.009	-0.129	15.621	-0.005	-0.005	0.000	0.000	0.000
108	A	60	LEU	0	-0.102	0.079	12.935	0.002	0.002	0.000	0.000	0.000
109	A	61	GLU	0	0.088	-0.123	16.961	0.009	0.009	0.000	0.000	0.000
110	A	61	GLU	-1	-0.903	-0.756	14.812	0.192	0.192	0.000	0.000	0.000
111	A	62	GLU	0	0.098	-0.103	17.418	-0.005	-0.005	0.000	0.000	0.000
112	A	62	GLU	-1	-0.871	-0.765	21.548	-0.031	-0.031	0.000	0.000	0.000
113	A	63	ARG	0	0.013	-0.099	17.606	0.013	0.013	0.000	0.000	0.000
114	A	63	ARG	1	0.780	0.978	11.918	-0.335	-0.335	0.000	0.000	0.000
115	A	64	ARG	0	0.047	-0.125	19.106	-0.034	-0.034	0.000	0.000	0.000
116	A	64	ARG	1	0.904	1.082	21.175	-0.122	-0.122	0.000	0.000	0.000
117	A	65	PRO	0	0.032	-0.072	18.504	0.037	0.037	0.000	0.000	0.000
118	A	66	GLU	0	0.098	-0.012	18.191	-0.022	-0.022	0.000	0.000	0.000
119	A	66	GLU	-1	-1.008	-0.839	15.533	0.573	0.573	0.000	0.000	0.000
120	A	67	ARG	0	-0.052	-0.151	19.570	-0.018	-0.018	0.000	0.000	0.000
121	A	67	ARG	1	0.735	0.986	22.844	-0.124	-0.124	0.000	0.000	0.000
122	A	68	GLU	0	0.088	-0.087	22.376	-0.026	-0.026	0.000	0.000	0.000
123	A	68	GLU	-1	-0.847	-0.800	23.531	0.198	0.198	0.000	0.000	0.000
124	A	69	VAL	0	0.088	-0.092	22.223	0.031	0.031	0.000	0.000	0.000
125	A	69	VAL	0	-0.075	0.105	24.536	-0.003	-0.003	0.000	0.000	0.000
126	A	70	GLY	0	0.011	-0.102	21.746	0.026	0.026	0.000	0.000	0.000
127	A	71	VAL	0	-0.018	-0.023	22.567	0.021	0.021	0.000	0.000	0.000
128	A	71	VAL	0	-0.029	0.113	23.885	-0.004	-0.004	0.000	0.000	0.000
129	A	72	GLU	0	0.128	-0.091	25.939	-0.010	-0.010	0.000	0.000	0.000
130	A	72	GLU	-1	-0.882	-0.769	30.420	0.183	0.183	0.000	0.000	0.000
131	A	73	VAL	0	0.062	-0.111	29.713	0.006	0.006	0.000	0.000	0.000
132	A	73	VAL	0	-0.097	0.109	28.268	-0.001	-0.001	0.000	0.000	0.000
133	A	74	VAL	0	0.090	-0.105	31.093	-0.008	-0.008	0.000	0.000	0.000
134	A	74	VAL	0	-0.101	0.098	33.878	-0.001	-0.001	0.000	0.000	0.000
135	A	75	LEU	0	0.167	-0.060	34.923	0.000	0.000	0.000	0.000	0.000
136	A	75	LEU	0	-0.107	0.090	35.948	-0.001	-0.001	0.000	0.000	0.000
137	A	76	TYR	0	0.031	-0.107	37.121	-0.005	-0.005	0.000	0.000	0.000
138	A	76	TYR	0	-0.063	0.103	37.690	-0.003	-0.003	0.000	0.000	0.000
139	A	77	VAL	0	0.119	-0.078	40.509	-0.001	-0.001	0.000	0.000	0.000
140	A	77	VAL	0	-0.106	0.086	40.949	0.000	0.000	0.000	0.000	0.000
141	A	78	ALA	0	0.196	-0.089	42.651	0.000	0.000	0.000	0.000	0.000
142	A	78	ALA	0	-0.101	0.097	46.883	-0.001	-0.001	0.000	0.000	0.000
143	A	79	LEU	0	0.039	-0.130	46.170	0.001	0.001	0.000	0.000	0.000
144	A	79	LEU	0	-0.118	0.106	47.975	0.000	0.000	0.000	0.000	0.000
145	A	80	LEU	0	0.074	-0.105	47.835	-0.002	-0.002	0.000	0.000	0.000
146	A	80	LEU	0	-0.072	0.107	44.854	-0.001	-0.001	0.000	0.000	0.000
147	A	81	LYS	0	0.093	-0.091	49.058	0.000	0.000	0.000	0.000	0.000
148	A	81	LYS	1	0.891	1.082	52.459	-0.041	-0.041	0.000	0.000	0.000
149	A	82	GLY	0	-0.018	-0.113	50.419	0.000	0.000	0.000	0.000	0.000
150	A	83	ASP	0	0.080	-0.001	48.634	0.003	0.003	0.000	0.000	0.000
151	A	83	ASP	-1	-0.934	-0.822	47.861	0.046	0.046	0.000	0.000	0.000
152	A	84	LYS	0	0.080	-0.106	46.047	0.002	0.002	0.000	0.000	0.000
153	A	84	LYS	1	0.752	0.983	46.266	-0.054	-0.054	0.000	0.000	0.000
154	A	85	LEU	0	0.055	-0.089	44.053	0.003	0.003	0.000	0.000	0.000
155	A	85	LEU	0	-0.084	0.094	44.572	0.000	0.000	0.000	0.000	0.000
156	A	86	ALA	0	0.157	-0.076	42.693	0.006	0.006	0.000	0.000	0.000
157	A	86	ALA	0	-0.081	0.093	43.912	-0.001	-0.001	0.000	0.000	0.000
158	A	87	GLU	0	0.011	-0.128	41.364	0.002	0.002	0.000	0.000	0.000
159	A	87	GLU	-1	-0.856	-0.795	41.785	0.054	0.054	0.000	0.000	0.000
160	A	88	VAL	0	0.065	-0.068	39.554	0.003	0.003	0.000	0.000	0.000
161	A	88	VAL	0	-0.097	0.087	39.597	0.000	0.000	0.000	0.000	0.000
162	A	89	VAL	0	0.082	-0.078	38.159	0.007	0.007	0.000	0.000	0.000
163	A	89	VAL	0	-0.077	0.092	38.591	0.000	0.000	0.000	0.000	0.000
164	A	90	ARG	0	0.156	-0.033	36.960	0.009	0.009	0.000	0.000	0.000
165	A	90	ARG	1	0.730	0.972	36.904	-0.063	-0.063	0.000	0.000	0.000
166	A	91	ALA	0	0.173	-0.074	35.263	0.005	0.005	0.000	0.000	0.000
167	A	91	ALA	0	-0.106	0.088	36.154	-0.001	-0.001	0.000	0.000	0.000
168	A	92	ALA	0	0.077	-0.110	33.720	0.006	0.006	0.000	0.000	0.000
169	A	92	ALA	0	-0.084	0.081	35.207	0.000	0.000	0.000	0.000	0.000
170	A	93	THR	0	-0.024	-0.103	32.580	0.013	0.013	0.000	0.000	0.000
171	A	93	THR	0	-0.078	0.048	32.796	0.000	0.000	0.000	0.000	0.000
172	A	94	GLU	0	0.128	-0.051	30.680	0.014	0.014	0.000	0.000	0.000
173	A	94	GLU	-1	-1.001	-0.861	31.233	0.077	0.077	0.000	0.000	0.000
174	A	95	LEU	0	-0.054	-0.132	29.184	0.006	0.006	0.000	0.000	0.000
175	A	95	LEU	0	-0.102	0.091	29.783	-0.001	-0.001	0.000	0.000	0.000
176	A	96	GLY	0	0.103	-0.068	27.750	0.012	0.012	0.000	0.000	0.000
177	A	97	ALA	0	0.114	0.019	28.664	0.019	0.019	0.000	0.000	0.000
178	A	97	ALA	0	-0.062	0.093	32.966	-0.003	-0.003	0.000	0.000	0.000
179	A	98	THR	0	-0.067	-0.118	31.078	-0.008	-0.008	0.000	0.000	0.000
180	A	98	THR	0	-0.012	0.069	29.004	0.000	0.000	0.000	0.000	0.000
181	A	99	ARG	0	0.135	-0.078	32.024	-0.006	-0.006	0.000	0.000	0.000
182	A	99	ARG	1	0.677	0.959	34.314	-0.154	-0.154	0.000	0.000	0.000
183	A	100	ILE	0	0.074	-0.091	35.605	0.004	0.004	0.000	0.000	0.000
184	A	100	ILE	0	-0.083	0.091	36.378	-0.002	-0.002	0.000	0.000	0.000
185	A	101	GLN	0	0.066	-0.124	38.571	-0.004	-0.004	0.000	0.000	0.000
186	A	101	GLN	0	-0.123	0.084	40.763	0.004	0.004	0.000	0.000	0.000
187	A	102	PRO	0	0.008	-0.113	41.698	-0.002	-0.002	0.000	0.000	0.000
188	A	103	LEU	0	0.062	-0.006	44.817	0.001	0.001	0.000	0.000	0.000
189	A	103	LEU	0	-0.047	0.119	43.818	0.000	0.000	0.000	0.000	0.000
190	A	104	VAL	0	0.118	-0.104	47.038	-0.003	-0.003	0.000	0.000	0.000
191	A	104	VAL	0	-0.094	0.116	50.839	0.000	0.000	0.000	0.000	0.000
192	A	105	THR	0	-0.067	-0.093	50.242	0.003	0.003	0.000	0.000	0.000
193	A	105	THR	0	0.003	0.076	48.164	-0.001	-0.001	0.000	0.000	0.000
194	A	106	ARG	0	0.182	-0.065	51.345	-0.003	-0.003	0.000	0.000	0.000
195	A	106	ARG	1	0.781	1.010	53.722	-0.056	-0.056	0.000	0.000	0.000
196	A	107	HIS	0	0.008	-0.112	52.844	-0.003	-0.003	0.000	0.000	0.000
197	A	107	HIS	0	-0.065	0.105	52.205	-0.001	-0.001	0.000	0.000	0.000
198	A	108	SER	0	0.086	-0.098	51.540	-0.002	-0.002	0.000	0.000	0.000
199	A	108	SER	0	-0.067	0.080	50.712	0.001	0.001	0.000	0.000	0.000
200	A	109	VAL	0	0.079	-0.052	52.322	-0.001	-0.001	0.000	0.000	0.000
201	A	109	VAL	0	-0.100	0.073	53.880	0.000	0.000	0.000	0.000	0.000
202	A	110	PRO	0	-0.002	-0.101	51.799	-0.002	-0.002	0.000	0.000	0.000
203	A	111	LYS	0	0.056	-0.011	53.427	0.003	0.003	0.000	0.000	0.000
204	A	111	LYS	1	0.776	1.013	54.928	-0.057	-0.057	0.000	0.000	0.000
205	A	112	GLU	0	0.112	-0.105	53.119	0.002	0.002	0.000	0.000	0.000
206	A	112	GLU	-1	-0.989	-0.840	54.739	0.052	0.052	0.000	0.000	0.000
207	A	113	MET	0	0.066	-0.137	50.388	-0.001	-0.001	0.000	0.000	0.000
208	A	113	MET	0	-0.117	0.118	46.293	0.000	0.000	0.000	0.000	0.000
209	A	114	GLY	0	0.050	-0.064	51.924	0.001	0.001	0.000	0.000	0.000
210	A	115	GLU	0	0.142	0.007	50.871	0.001	0.001	0.000	0.000	0.000
211	A	115	GLU	-1	-0.895	-0.787	49.913	0.065	0.065	0.000	0.000	0.000
212	A	116	GLY	0	-0.019	-0.124	50.240	0.001	0.001	0.000	0.000	0.000
213	A	117	LYS	0	0.127	0.033	49.602	0.000	0.000	0.000	0.000	0.000
214	A	117	LYS	1	0.804	1.028	48.364	-0.057	-0.057	0.000	0.000	0.000
215	A	118	LEU	0	0.164	-0.092	46.712	0.001	0.001	0.000	0.000	0.000
216	A	118	LEU	0	-0.112	0.112	45.233	0.000	0.000	0.000	0.000	0.000
217	A	119	ARG	0	0.059	-0.113	45.473	0.005	0.005	0.000	0.000	0.000
218	A	119	ARG	1	0.804	1.022	48.034	-0.060	-0.060	0.000	0.000	0.000
219	A	120	ARG	0	0.071	-0.074	45.325	0.002	0.002	0.000	0.000	0.000
220	A	120	ARG	1	0.796	1.029	43.036	-0.056	-0.056	0.000	0.000	0.000
221	A	121	LEU	0	0.045	-0.108	43.347	-0.001	-0.001	0.000	0.000	0.000
222	A	121	LEU	0	-0.068	0.093	43.062	0.000	0.000	0.000	0.000	0.000
223	A	122	ARG	0	0.161	-0.051	41.109	0.004	0.004	0.000	0.000	0.000
224	A	122	ARG	1	0.789	1.017	41.880	-0.085	-0.085	0.000	0.000	0.000
225	A	123	ALA	0	0.150	-0.077	40.457	0.005	0.005	0.000	0.000	0.000
226	A	123	ALA	0	-0.143	0.078	43.576	-0.001	-0.001	0.000	0.000	0.000
227	A	124	VAL	0	0.038	-0.116	40.611	-0.001	-0.001	0.000	0.000	0.000
228	A	124	VAL	0	-0.132	0.077	39.502	-0.001	-0.001	0.000	0.000	0.000
229	A	125	ALA	0	0.180	-0.056	37.155	-0.001	-0.001	0.000	0.000	0.000
230	A	125	ALA	0	-0.070	0.110	37.051	0.001	0.001	0.000	0.000	0.000
231	A	126	LEU	0	0.116	-0.076	35.874	0.007	0.007	0.000	0.000	0.000
232	A	126	LEU	0	-0.136	0.071	36.301	-0.001	-0.001	0.000	0.000	0.000
233	A	127	GLU	0	0.057	-0.111	36.114	0.002	0.002	0.000	0.000	0.000
234	A	127	GLU	-1	-0.864	-0.781	38.968	0.055	0.055	0.000	0.000	0.000
235	A	128	ALA	0	0.092	-0.098	35.528	-0.004	-0.004	0.000	0.000	0.000
236	A	128	ALA	0	-0.047	0.111	35.229	0.000	0.000	0.000	0.000	0.000
237	A	129	ALA	0	0.133	-0.054	32.015	0.001	0.001	0.000	0.000	0.000
238	A	129	ALA	0	-0.049	0.105	32.182	0.001	0.001	0.000	0.000	0.000
239	A	130	LYS	0	0.071	-0.079	31.227	0.006	0.006	0.000	0.000	0.000
240	A	130	LYS	1	0.802	1.020	34.249	-0.068	-0.068	0.000	0.000	0.000
241	A	131	GLN	0	0.051	-0.093	31.997	-0.001	-0.001	0.000	0.000	0.000
242	A	131	GLN	0	-0.108	0.064	34.442	0.001	0.001	0.000	0.000	0.000
243	A	132	SER	0	-0.019	-0.085	30.005	-0.010	-0.010	0.000	0.000	0.000
244	A	132	SER	0	-0.041	0.063	29.238	0.006	0.006	0.000	0.000	0.000
245	A	133	GLY	0	0.001	-0.100	27.706	0.008	0.008	0.000	0.000	0.000
246	A	134	ARG	0	0.071	0.011	26.859	0.012	0.012	0.000	0.000	0.000
247	A	134	ARG	1	0.705	0.959	27.053	-0.168	-0.168	0.000	0.000	0.000
248	A	135	VAL	0	0.001	-0.109	27.675	-0.016	-0.016	0.000	0.000	0.000
249	A	135	VAL	0	-0.093	0.084	26.675	0.001	0.001	0.000	0.000	0.000
250	A	136	VAL	0	0.074	-0.133	28.590	-0.011	-0.011	0.000	0.000	0.000
251	A	136	VAL	0	-0.078	0.128	27.753	0.002	0.002	0.000	0.000	0.000
252	A	137	VAL	0	0.087	-0.108	30.336	-0.002	-0.002	0.000	0.000	0.000
253	A	137	VAL	0	-0.115	0.096	33.952	-0.002	-0.002	0.000	0.000	0.000
254	A	138	PRO	0	-0.044	-0.113	32.698	0.002	0.002	0.000	0.000	0.000
255	A	139	GLU	0	0.079	-0.024	34.711	-0.011	-0.011	0.000	0.000	0.000
256	A	139	GLU	-1	-0.904	-0.762	35.873	0.142	0.142	0.000	0.000	0.000
257	A	140	VAL	0	0.124	-0.080	37.529	0.003	0.003	0.000	0.000	0.000
258	A	140	VAL	0	-0.116	0.089	39.240	-0.001	-0.001	0.000	0.000	0.000
259	A	141	LEU	0	0.026	-0.120	40.570	-0.005	-0.005	0.000	0.000	0.000
260	A	141	LEU	0	-0.013	0.150	40.051	0.000	0.000	0.000	0.000	0.000
261	A	142	PRO	0	-0.004	-0.126	42.988	-0.004	-0.004	0.000	0.000	0.000
262	A	143	PRO	0	0.000	0.007	46.078	0.003	0.003	0.000	0.000	0.000
263	A	144	ILE	0	0.029	0.006	47.487	-0.003	-0.003	0.000	0.000	0.000
264	A	144	ILE	0	-0.035	0.119	44.731	0.000	0.000	0.000	0.000	0.000
265	A	145	PRO	0	-0.004	-0.128	48.663	0.000	0.000	0.000	0.000	0.000
266	A	146	LEU	0	0.158	0.016	47.452	0.004	0.004	0.000	0.000	0.000
267	A	146	LEU	0	-0.082	0.137	46.112	-0.001	-0.001	0.000	0.000	0.000
268	A	147	LYS	0	0.082	-0.068	47.343	0.004	0.004	0.000	0.000	0.000
269	A	147	LYS	1	0.871	1.052	50.871	-0.074	-0.074	0.000	0.000	0.000
270	A	148	ALA	0	0.063	-0.099	47.684	0.001	0.001	0.000	0.000	0.000
271	A	148	ALA	0	-0.090	0.079	47.797	-0.001	-0.001	0.000	0.000	0.000
272	A	149	VAL	0	0.045	-0.117	43.618	0.003	0.003	0.000	0.000	0.000
273	A	149	VAL	0	-0.074	0.122	41.776	0.000	0.000	0.000	0.000	0.000
274	A	150	PRO	0	-0.021	-0.099	40.169	-0.004	-0.004	0.000	0.000	0.000
275	A	151	GLN	0	0.121	0.013	41.073	-0.002	-0.002	0.000	0.000	0.000
276	A	151	GLN	0	-0.071	0.074	40.580	0.004	0.004	0.000	0.000	0.000
277	A	152	VAL	0	-0.031	-0.117	37.051	0.002	0.002	0.000	0.000	0.000
278	A	152	VAL	0	-0.048	0.103	35.985	0.000	0.000	0.000	0.000	0.000
279	A	153	ALA	0	0.135	-0.082	33.325	-0.007	-0.007	0.000	0.000	0.000
280	A	153	ALA	0	-0.087	0.096	32.671	0.003	0.003	0.000	0.000	0.000
281	A	154	GLN	0	0.087	-0.111	31.999	0.004	0.004	0.000	0.000	0.000
282	A	154	GLN	0	-0.117	0.080	28.347	-0.005	-0.005	0.000	0.000	0.000
283	A	155	GLY	0	0.000	-0.096	33.512	0.000	0.000	0.000	0.000	0.000
284	A	156	LEU	0	0.041	-0.004	35.058	-0.001	-0.001	0.000	0.000	0.000
285	A	156	LEU	0	-0.044	0.108	31.761	-0.001	-0.001	0.000	0.000	0.000
286	A	157	VAL	0	0.108	-0.085	36.245	0.000	0.000	0.000	0.000	0.000
287	A	157	VAL	0	-0.093	0.102	40.410	-0.001	-0.001	0.000	0.000	0.000
288	A	158	ALA	0	0.148	-0.071	39.571	0.001	0.001	0.000	0.000	0.000
289	A	158	ALA	0	-0.107	0.083	39.426	-0.001	-0.001	0.000	0.000	0.000
290	A	159	HIS	0	0.054	-0.118	40.419	-0.004	-0.004	0.000	0.000	0.000
291	A	159	HIS	0	-0.044	0.119	42.668	-0.001	-0.001	0.000	0.000	0.000
292	A	160	VAL	0	0.077	-0.097	42.861	0.003	0.003	0.000	0.000	0.000
293	A	160	VAL	0	-0.068	0.101	46.036	0.000	0.000	0.000	0.000	0.000
294	A	161	GLY	0	-0.026	-0.109	45.390	-0.003	-0.003	0.000	0.000	0.000
295	A	162	ALA	0	0.106	-0.014	41.187	-0.001	-0.001	0.000	0.000	0.000
296	A	162	ALA	0	-0.079	0.137	40.239	0.001	0.001	0.000	0.000	0.000
297	A	163	THR	0	-0.038	-0.106	40.365	-0.003	-0.003	0.000	0.000	0.000
298	A	163	THR	0	-0.034	0.061	40.645	0.002	0.002	0.000	0.000	0.000
299	A	164	ALA	0	0.104	-0.083	36.427	-0.003	-0.003	0.000	0.000	0.000
300	A	164	ALA	0	-0.023	0.136	35.709	0.001	0.001	0.000	0.000	0.000
301	A	165	ARG	0	0.091	-0.079	33.788	-0.004	-0.004	0.000	0.000	0.000
302	A	165	ARG	1	0.761	0.977	32.996	-0.098	-0.098	0.000	0.000	0.000
303	A	166	VAL	0	0.138	-0.060	31.659	0.005	0.005	0.000	0.000	0.000
304	A	166	VAL	0	-0.044	0.115	29.647	-0.002	-0.002	0.000	0.000	0.000
305	A	167	ARG	0	0.123	-0.060	28.065	0.010	0.010	0.000	0.000	0.000
306	A	167	ARG	1	0.789	1.014	27.164	-0.137	-0.137	0.000	0.000	0.000
307	A	168	GLU	0	0.035	-0.122	28.547	0.007	0.007	0.000	0.000	0.000
308	A	168	GLU	-1	-0.879	-0.801	31.075	0.113	0.113	0.000	0.000	0.000
309	A	169	VAL	0	0.013	-0.095	30.740	-0.001	-0.001	0.000	0.000	0.000
310	A	169	VAL	0	-0.062	0.074	32.841	-0.003	-0.003	0.000	0.000	0.000
311	A	170	LEU	0	0.094	-0.091	28.514	0.002	0.002	0.000	0.000	0.000
312	A	170	LEU	0	-0.117	0.099	26.449	-0.004	-0.004	0.000	0.000	0.000
313	A	171	ASP	0	0.127	-0.094	26.400	0.008	0.008	0.000	0.000	0.000
314	A	171	ASP	-1	-0.933	-0.797	25.960	0.294	0.294	0.000	0.000	0.000
315	A	172	PRO	0	-0.036	-0.111	21.839	-0.011	-0.011	0.000	0.000	0.000
316	A	173	GLU	0	0.114	-0.004	22.908	0.009	0.009	0.000	0.000	0.000
317	A	173	GLU	-1	-1.006	-0.848	20.980	0.492	0.492	0.000	0.000	0.000
318	A	174	LYS	0	0.049	-0.109	23.603	0.006	0.006	0.000	0.000	0.000
319	A	174	LYS	1	0.778	1.018	27.828	-0.253	-0.253	0.000	0.000	0.000
320	A	175	PRO	0	-0.013	-0.100	27.159	0.000	0.000	0.000	0.000	0.000
321	A	176	LEU	0	0.107	-0.007	29.213	-0.004	-0.004	0.000	0.000	0.000
322	A	176	LEU	0	-0.088	0.117	29.164	0.000	0.000	0.000	0.000	0.000
323	A	177	ALA	0	0.100	-0.091	31.238	-0.002	-0.002	0.000	0.000	0.000
324	A	177	ALA	0	-0.089	0.096	35.676	-0.002	-0.002	0.000	0.000	0.000
325	A	178	LEU	0	0.055	-0.117	34.876	0.002	0.002	0.000	0.000	0.000
326	A	178	LEU	0	-0.069	0.107	32.254	-0.002	-0.002	0.000	0.000	0.000
327	A	179	ALA	0	0.154	-0.085	36.326	-0.003	-0.003	0.000	0.000	0.000
328	A	179	ALA	0	-0.090	0.112	40.596	-0.001	-0.001	0.000	0.000	0.000
329	A	180	VAL	0	0.011	-0.148	40.102	-0.001	-0.001	0.000	0.000	0.000
330	A	180	VAL	0	-0.089	0.117	39.338	0.000	0.000	0.000	0.000	0.000
331	A	181	GLY	0	0.045	-0.077	42.035	-0.001	-0.001	0.000	0.000	0.000
332	A	182	PRO	0	0.031	-0.002	45.707	0.000	0.000	0.000	0.000	0.000
333	A	183	GLU	0	0.027	-0.040	48.316	0.002	0.002	0.000	0.000	0.000
334	A	183	GLU	-1	-0.877	-0.792	49.397	0.055	0.055	0.000	0.000	0.000
335	A	184	GLY	0	-0.044	-0.102	50.016	-0.002	-0.002	0.000	0.000	0.000
336	A	185	GLY	0	0.013	0.006	48.009	0.000	0.000	0.000	0.000	0.000
337	A	186	PHE	0	0.091	-0.014	47.743	-0.002	-0.002	0.000	0.000	0.000
338	A	186	PHE	0	-0.080	0.088	43.344	0.000	0.000	0.000	0.000	0.000
339	A	187	ALA	0	0.084	-0.073	48.930	-0.001	-0.001	0.000	0.000	0.000
340	A	187	ALA	0	-0.078	0.087	52.973	-0.001	-0.001	0.000	0.000	0.000
341	A	188	GLU	0	0.103	-0.110	50.340	0.004	0.004	0.000	0.000	0.000
342	A	188	GLU	-1	-1.014	-0.845	51.864	0.060	0.060	0.000	0.000	0.000
343	A	189	GLU	0	0.067	-0.117	50.442	0.004	0.004	0.000	0.000	0.000
344	A	189	GLU	-1	-0.849	-0.774	53.257	0.061	0.061	0.000	0.000	0.000
345	A	190	GLU	0	0.055	-0.113	49.615	0.003	0.003	0.000	0.000	0.000
346	A	190	GLU	-1	-0.860	-0.819	48.933	0.069	0.069	0.000	0.000	0.000
347	A	191	VAL	0	0.054	-0.099	46.043	0.005	0.005	0.000	0.000	0.000
348	A	191	VAL	0	-0.088	0.104	44.922	0.000	0.000	0.000	0.000	0.000
349	A	192	ALA	0	0.217	-0.048	45.835	0.006	0.006	0.000	0.000	0.000
350	A	192	ALA	0	-0.077	0.108	49.506	-0.001	-0.001	0.000	0.000	0.000
351	A	193	LEU	0	0.069	-0.093	47.193	0.004	0.004	0.000	0.000	0.000
352	A	193	LEU	0	-0.166	0.060	46.560	-0.001	-0.001	0.000	0.000	0.000
353	A	194	LEU	0	0.054	-0.103	43.780	0.003	0.003	0.000	0.000	0.000
354	A	194	LEU	0	-0.083	0.079	42.325	0.001	0.001	0.000	0.000	0.000
355	A	195	GLU	0	0.134	-0.077	42.397	0.008	0.008	0.000	0.000	0.000
356	A	195	GLU	-1	-0.985	-0.851	42.896	0.091	0.091	0.000	0.000	0.000
357	A	196	ALA	0	0.079	-0.088	42.749	0.007	0.007	0.000	0.000	0.000
358	A	196	ALA	0	-0.099	0.094	46.679	-0.001	-0.001	0.000	0.000	0.000
359	A	197	ARG	0	-0.073	-0.160	42.484	-0.001	-0.001	0.000	0.000	0.000
360	A	197	ARG	1	0.771	1.011	41.738	-0.100	-0.100	0.000	0.000	0.000
361	A	198	GLY	0	0.088	-0.062	38.817	0.007	0.007	0.000	0.000	0.000
362	A	199	PHE	0	0.033	-0.015	37.689	0.010	0.010	0.000	0.000	0.000
363	A	199	PHE	0	-0.157	0.074	38.364	0.000	0.000	0.000	0.000	0.000
364	A	200	THR	0	0.059	-0.099	37.130	-0.009	-0.009	0.000	0.000	0.000
365	A	200	THR	0	-0.014	0.109	36.271	0.001	0.001	0.000	0.000	0.000
366	A	201	PRO	0	-0.021	-0.111	38.017	0.001	0.001	0.000	0.000	0.000
367	A	202	VAL	0	0.066	-0.013	36.527	0.002	0.002	0.000	0.000	0.000
368	A	202	VAL	0	-0.100	0.113	34.664	0.001	0.001	0.000	0.000	0.000
369	A	203	SER	0	0.064	-0.096	37.868	-0.004	-0.004	0.000	0.000	0.000
370	A	203	SER	0	-0.051	0.084	38.430	-0.002	-0.002	0.000	0.000	0.000
371	A	204	LEU	0	-0.021	-0.134	37.254	0.006	0.006	0.000	0.000	0.000
372	A	204	LEU	0	-0.025	0.137	36.571	-0.001	-0.001	0.000	0.000	0.000
373	A	205	GLY	0	-0.010	-0.115	38.959	-0.004	-0.004	0.000	0.000	0.000
374	A	206	ARG	0	0.006	0.018	40.897	0.000	0.000	0.000	0.000	0.000
375	A	206	ARG	1	0.902	1.049	42.634	-0.052	-0.052	0.000	0.000	0.000
376	A	207	ARG	0	0.092	-0.092	44.029	-0.004	-0.004	0.000	0.000	0.000
377	A	207	ARG	1	0.904	1.055	39.731	-0.054	-0.054	0.000	0.000	0.000
378	A	208	ILE	0	0.144	-0.057	44.615	0.004	0.004	0.000	0.000	0.000
379	A	208	ILE	0	-0.042	0.118	48.220	0.000	0.000	0.000	0.000	0.000
380	A	209	LEU	0	-0.026	-0.140	43.329	-0.003	-0.003	0.000	0.000	0.000
381	A	209	LEU	0	-0.031	0.112	40.594	0.001	0.001	0.000	0.000	0.000
382	A	210	ARG	0	0.089	-0.086	44.774	0.000	0.000	0.000	0.000	0.000
383	A	210	ARG	1	0.711	0.945	43.406	-0.054	-0.054	0.000	0.000	0.000
384	A	211	ALA	0	0.112	-0.080	43.497	0.003	0.003	0.000	0.000	0.000
385	A	211	ALA	0	-0.036	0.134	44.860	0.000	0.000	0.000	0.000	0.000
386	A	212	GLU	0	0.056	-0.125	42.120	0.006	0.006	0.000	0.000	0.000
387	A	212	GLU	-1	-0.810	-0.773	42.758	0.057	0.057	0.000	0.000	0.000
388	A	213	THR	0	0.062	-0.062	40.036	0.005	0.005	0.000	0.000	0.000
389	A	213	THR	0	-0.071	0.052	39.931	-0.002	-0.002	0.000	0.000	0.000
390	A	214	ALA	0	0.123	-0.069	38.795	0.003	0.003	0.000	0.000	0.000
391	A	214	ALA	0	-0.076	0.100	40.908	0.000	0.000	0.000	0.000	0.000
392	A	215	ALA	0	0.056	-0.094	37.991	0.006	0.006	0.000	0.000	0.000
393	A	215	ALA	0	-0.068	0.091	38.547	0.000	0.000	0.000	0.000	0.000
394	A	216	LEU	0	0.151	-0.048	35.588	0.010	0.010	0.000	0.000	0.000
395	A	216	LEU	0	-0.122	0.079	34.389	-0.002	-0.002	0.000	0.000	0.000
396	A	217	ALA	0	0.093	-0.104	34.092	0.008	0.008	0.000	0.000	0.000
397	A	217	ALA	0	-0.112	0.086	36.016	-0.002	-0.002	0.000	0.000	0.000
398	A	218	LEU	0	0.106	-0.090	33.388	0.006	0.006	0.000	0.000	0.000
399	A	218	LEU	0	-0.100	0.099	34.294	-0.001	-0.001	0.000	0.000	0.000
400	A	219	LEU	0	0.087	-0.098	31.969	0.011	0.011	0.000	0.000	0.000
401	A	219	LEU	0	-0.064	0.115	31.539	-0.001	-0.001	0.000	0.000	0.000
402	A	220	ALA	0	0.111	-0.069	29.791	0.016	0.016	0.000	0.000	0.000
403	A	220	ALA	0	-0.056	0.090	30.657	-0.003	-0.003	0.000	0.000	0.000
404	A	221	LEU	0	-0.044	-0.126	28.554	0.009	0.009	0.000	0.000	0.000
405	A	221	LEU	0	-0.086	0.065	30.376	-0.002	-0.002	0.000	0.000	0.000
406	A	222	CYS	0	0.094	-0.106	28.027	0.006	0.006	0.000	0.000	0.000
407	A	222	CYS	0	-0.129	0.095	28.940	-0.001	-0.001	0.000	0.000	0.000
408	A	223	THR	0	-0.026	-0.058	25.410	0.027	0.027	0.000	0.000	0.000
409	A	223	THR	0	-0.040	0.030	26.315	-0.004	-0.004	0.000	0.000	0.000
410	A	224	ALA	0	0.188	-0.050	24.347	0.022	0.022	0.000	0.000	0.000
411	A	224	ALA	0	-0.089	0.091	27.018	-0.005	-0.005	0.000	0.000	0.000
412	A	225	GLY	0	-0.079	-0.149	24.363	0.000	0.000	0.000	0.000	0.000
413	A	226	GLU	0	0.057	-0.012	23.009	-0.009	-0.009	0.000	0.000	0.000
414	A	226	GLU	-1	-1.036	-0.866	22.786	0.254	0.254	0.000	0.000	0.000
415	A	227	GLY	0	-0.039	-0.112	19.936	0.033	0.033	0.000	0.000	0.000
416	A	228	ARG	0	-0.072	-0.026	19.587	0.016	0.016	0.000	0.000	0.000
417	A	228	ARG	1	0.923	0.961	20.163	-0.312	-0.312	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ARG)