FMO DATABASE

FMODB ID: G7371

Calculation Name: 1OD5-A-Xray549

Preferred Name:

Target Type:

Ligand Name: carbonate ion

Ligand 3-letter code: CO3

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1OD5

Chain ID: A

ChEMBL ID:

UniProt ID: P04347

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	380
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6176895.347598
FMO2-HF: Nuclear repulsion	6028504.707776
FMO2-HF: Total energy	-148390.639823
FMO2-MP2: Total energy	-148827.49561

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:7:ASN)

Summations of interaction energy for fragment #1(A:7:ASN)

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.
-40.799	-37.177	0.047	-1.246	-2.423	-0.005

Interaction energy analysis for fragmet #1(A:7:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.826 / q_NPA : 0.895

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	9	CYS	0	-0.071	-0.020	3.654	6.754	9.158	0.031	-0.909	-1.527	-0.004
4	A	10	GLN	0	-0.074	-0.023	3.494	-0.705	0.345	0.017	-0.332	-0.734	-0.001
5	A	11	LEU	0	-0.010	0.005	5.245	2.125	2.293	-0.001	-0.005	-0.162	0.000
6	A	12	ASN	0	-0.030	-0.033	8.064	1.712	1.712	0.000	0.000	0.000	0.000
7	A	13	ASN	0	0.002	-0.002	10.753	2.603	2.603	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.028	-0.005	11.570	-1.600	-1.600	0.000	0.000	0.000	0.000
9	A	15	ASN	0	-0.046	-0.032	13.444	2.072	2.072	0.000	0.000	0.000	0.000
10	A	16	ALA	0	-0.025	-0.007	16.114	-0.330	-0.330	0.000	0.000	0.000	0.000
11	A	17	LEU	0	-0.024	-0.013	14.371	0.139	0.139	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.818	-0.901	19.014	-11.173	-11.173	0.000	0.000	0.000	0.000
13	A	19	PRO	0	-0.013	-0.012	20.643	-0.440	-0.440	0.000	0.000	0.000	0.000
14	A	20	ASP	-1	-0.813	-0.893	18.112	-15.464	-15.464	0.000	0.000	0.000	0.000
15	A	21	HIS	0	-0.014	-0.001	21.351	0.339	0.339	0.000	0.000	0.000	0.000
16	A	22	ARG	1	0.836	0.898	23.822	9.834	9.834	0.000	0.000	0.000	0.000
17	A	23	VAL	0	-0.009	0.010	27.402	0.055	0.055	0.000	0.000	0.000	0.000
18	A	24	GLU	-1	-0.874	-0.948	29.830	-8.778	-8.778	0.000	0.000	0.000	0.000
19	A	25	SER	0	0.015	0.001	33.556	-0.105	-0.105	0.000	0.000	0.000	0.000
20	A	26	GLU	-1	-0.809	-0.892	35.762	-7.326	-7.326	0.000	0.000	0.000	0.000
21	A	27	GLY	0	-0.002	-0.003	38.611	0.169	0.169	0.000	0.000	0.000	0.000
22	A	28	GLY	0	-0.066	-0.064	35.674	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	29	LEU	0	-0.045	0.008	30.608	0.010	0.010	0.000	0.000	0.000	0.000
24	A	30	ILE	0	-0.023	-0.013	26.548	-0.107	-0.107	0.000	0.000	0.000	0.000
25	A	31	GLU	-1	-0.805	-0.880	26.112	-10.421	-10.421	0.000	0.000	0.000	0.000
26	A	32	THR	0	-0.029	-0.021	21.398	-0.154	-0.154	0.000	0.000	0.000	0.000
27	A	33	TRP	0	-0.047	-0.033	17.698	0.285	0.285	0.000	0.000	0.000	0.000
28	A	34	ASN	0	0.019	0.010	14.994	-1.207	-1.207	0.000	0.000	0.000	0.000
29	A	35	SER	0	-0.008	-0.051	13.825	-1.032	-1.032	0.000	0.000	0.000	0.000
30	A	36	GLN	0	0.022	0.015	10.783	-1.675	-1.675	0.000	0.000	0.000	0.000
31	A	37	HIS	1	0.821	0.917	9.922	16.918	16.918	0.000	0.000	0.000	0.000
32	A	38	PRO	0	0.040	0.016	6.420	-0.995	-0.995	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.791	-0.904	7.909	-24.431	-24.431	0.000	0.000	0.000	0.000
34	A	40	LEU	0	-0.010	-0.008	10.569	-0.460	-0.460	0.000	0.000	0.000	0.000
35	A	41	GLN	0	-0.014	-0.008	6.891	-2.819	-2.819	0.000	0.000	0.000	0.000
36	A	43	ALA	0	-0.039	-0.041	7.903	0.302	0.302	0.000	0.000	0.000	0.000
37	A	44	GLY	0	0.020	0.032	10.361	0.958	0.958	0.000	0.000	0.000	0.000
38	A	45	VAL	0	-0.066	-0.020	11.215	1.889	1.889	0.000	0.000	0.000	0.000
39	A	46	THR	0	0.040	0.015	14.280	-0.639	-0.639	0.000	0.000	0.000	0.000
40	A	47	VAL	0	-0.023	-0.013	16.886	0.594	0.594	0.000	0.000	0.000	0.000
41	A	48	SER	0	0.048	0.028	20.181	0.248	0.248	0.000	0.000	0.000	0.000
42	A	49	LYS	1	0.833	0.911	23.572	10.946	10.946	0.000	0.000	0.000	0.000
43	A	50	ARG	1	0.856	0.928	25.482	11.776	11.776	0.000	0.000	0.000	0.000
44	A	51	THR	0	0.011	0.000	29.871	0.114	0.114	0.000	0.000	0.000	0.000
45	A	52	LEU	0	-0.013	0.016	33.292	0.060	0.060	0.000	0.000	0.000	0.000
46	A	53	ASN	0	0.047	0.008	36.495	0.053	0.053	0.000	0.000	0.000	0.000
47	A	54	ARG	1	0.913	0.950	39.536	7.144	7.144	0.000	0.000	0.000	0.000
48	A	55	ASN	0	0.020	0.009	42.994	0.023	0.023	0.000	0.000	0.000	0.000
49	A	56	GLY	0	0.055	0.049	39.602	0.030	0.030	0.000	0.000	0.000	0.000
50	A	57	LEU	0	-0.038	-0.030	38.755	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	58	HIS	0	-0.068	-0.031	30.095	0.046	0.046	0.000	0.000	0.000	0.000
52	A	59	LEU	0	0.052	0.009	35.379	0.044	0.044	0.000	0.000	0.000	0.000
53	A	60	PRO	0	-0.027	-0.019	34.285	-0.283	-0.283	0.000	0.000	0.000	0.000
54	A	61	SER	0	0.006	0.018	30.253	-0.141	-0.141	0.000	0.000	0.000	0.000
55	A	62	TYR	0	0.038	0.020	28.042	0.122	0.122	0.000	0.000	0.000	0.000
56	A	63	SER	0	0.010	-0.005	23.437	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	64	PRO	0	-0.003	0.004	21.077	0.337	0.337	0.000	0.000	0.000	0.000
58	A	65	TYR	0	-0.001	0.001	19.238	-0.362	-0.362	0.000	0.000	0.000	0.000
59	A	66	PRO	0	-0.033	0.001	20.390	0.636	0.636	0.000	0.000	0.000	0.000
60	A	67	GLN	0	0.088	0.043	21.663	-0.596	-0.596	0.000	0.000	0.000	0.000
61	A	68	MET	0	-0.053	-0.006	23.361	0.564	0.564	0.000	0.000	0.000	0.000
62	A	69	ILE	0	0.034	0.015	24.877	-0.292	-0.292	0.000	0.000	0.000	0.000
63	A	70	ILE	0	-0.025	-0.006	27.437	0.302	0.302	0.000	0.000	0.000	0.000
64	A	71	VAL	0	0.028	0.017	29.502	-0.098	-0.098	0.000	0.000	0.000	0.000
65	A	72	VAL	0	-0.077	-0.060	29.906	0.045	0.045	0.000	0.000	0.000	0.000
66	A	73	GLN	0	-0.016	-0.004	33.222	0.058	0.058	0.000	0.000	0.000	0.000
67	A	74	GLY	0	0.092	0.068	36.493	-0.115	-0.115	0.000	0.000	0.000	0.000
68	A	75	LYS	1	0.827	0.884	39.045	7.017	7.017	0.000	0.000	0.000	0.000
69	A	76	GLY	0	0.022	0.010	39.396	0.110	0.110	0.000	0.000	0.000	0.000
70	A	77	ALA	0	-0.019	0.013	40.206	0.051	0.051	0.000	0.000	0.000	0.000
71	A	78	ILE	0	-0.002	-0.014	33.115	-0.157	-0.157	0.000	0.000	0.000	0.000
72	A	79	GLY	0	0.020	0.020	37.591	0.214	0.214	0.000	0.000	0.000	0.000
73	A	80	PHE	0	-0.025	-0.031	31.671	-0.254	-0.254	0.000	0.000	0.000	0.000
74	A	81	ALA	0	0.015	0.016	35.951	0.262	0.262	0.000	0.000	0.000	0.000
75	A	82	PHE	0	0.017	-0.007	33.438	-0.298	-0.298	0.000	0.000	0.000	0.000
76	A	83	PRO	0	0.023	0.008	34.476	0.252	0.252	0.000	0.000	0.000	0.000
77	A	84	GLY	0	0.010	-0.002	37.679	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	85	CYS	0	-0.035	0.005	37.080	-0.079	-0.079	0.000	0.000	0.000	0.000
79	A	86	PRO	0	0.016	0.002	41.657	0.067	0.067	0.000	0.000	0.000	0.000
80	A	87	GLU	-1	-0.852	-0.922	43.946	-7.383	-7.383	0.000	0.000	0.000	0.000
81	A	88	THR	0	-0.087	-0.035	45.017	0.144	0.144	0.000	0.000	0.000	0.000
82	A	89	PHE	0	-0.075	-0.031	45.707	0.060	0.060	0.000	0.000	0.000	0.000
83	A	90	GLU	-1	-0.905	-0.963	48.642	-6.064	-6.064	0.000	0.000	0.000	0.000
84	A	91	LYS	1	0.916	0.952	51.895	5.874	5.874	0.000	0.000	0.000	0.000
85	A	92	PRO	-1	-0.861	-0.924	54.785	-5.552	-5.552	0.000	0.000	0.000	0.000
86	A	108	GLN	0	-0.085	-0.046	54.764	0.008	0.008	0.000	0.000	0.000	0.000
87	A	109	ASP	-1	-0.867	-0.931	49.404	-6.628	-6.628	0.000	0.000	0.000	0.000
88	A	110	SER	0	-0.037	-0.033	49.373	0.099	0.099	0.000	0.000	0.000	0.000
89	A	111	HIS	0	0.032	0.017	44.462	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	112	GLN	0	0.008	0.002	39.989	-0.142	-0.142	0.000	0.000	0.000	0.000
91	A	113	LYS	1	0.906	0.971	40.779	7.775	7.775	0.000	0.000	0.000	0.000
92	A	114	ILE	0	0.018	0.026	40.978	-0.262	-0.262	0.000	0.000	0.000	0.000
93	A	115	ARG	1	0.828	0.922	36.804	8.557	8.557	0.000	0.000	0.000	0.000
94	A	116	HIS	0	0.071	0.041	39.912	-0.126	-0.126	0.000	0.000	0.000	0.000
95	A	117	PHE	0	-0.023	-0.005	36.501	-0.091	-0.091	0.000	0.000	0.000	0.000
96	A	118	ASN	0	-0.012	-0.012	38.120	0.258	0.258	0.000	0.000	0.000	0.000
97	A	119	GLU	-1	-0.816	-0.903	35.986	-8.432	-8.432	0.000	0.000	0.000	0.000
98	A	120	GLY	0	-0.029	-0.029	34.027	0.176	0.176	0.000	0.000	0.000	0.000
99	A	121	ASP	-1	-0.842	-0.921	34.049	-8.659	-8.659	0.000	0.000	0.000	0.000
100	A	122	VAL	0	-0.028	-0.022	27.968	-0.231	-0.231	0.000	0.000	0.000	0.000
101	A	123	LEU	0	0.007	-0.007	30.175	0.305	0.305	0.000	0.000	0.000	0.000
102	A	124	VAL	0	-0.025	-0.017	26.100	-0.455	-0.455	0.000	0.000	0.000	0.000
103	A	125	ILE	0	0.004	0.012	27.170	0.455	0.455	0.000	0.000	0.000	0.000
104	A	126	PRO	0	-0.008	-0.015	26.519	-0.515	-0.515	0.000	0.000	0.000	0.000
105	A	127	PRO	0	0.011	0.008	23.785	0.092	0.092	0.000	0.000	0.000	0.000
106	A	128	GLY	0	-0.014	-0.008	26.043	0.347	0.347	0.000	0.000	0.000	0.000
107	A	129	VAL	0	-0.055	-0.020	28.442	0.365	0.365	0.000	0.000	0.000	0.000
108	A	130	PRO	0	-0.037	-0.008	30.914	-0.186	-0.186	0.000	0.000	0.000	0.000
109	A	131	TYR	0	-0.003	-0.012	29.150	0.134	0.134	0.000	0.000	0.000	0.000
110	A	132	TRP	0	0.068	0.043	33.888	-0.050	-0.050	0.000	0.000	0.000	0.000
111	A	133	THR	0	-0.016	-0.026	34.238	0.016	0.016	0.000	0.000	0.000	0.000
112	A	134	TYR	0	0.026	0.005	36.837	0.055	0.055	0.000	0.000	0.000	0.000
113	A	135	ASN	0	-0.043	-0.022	39.287	0.041	0.041	0.000	0.000	0.000	0.000
114	A	136	THR	0	0.006	0.002	40.818	0.203	0.203	0.000	0.000	0.000	0.000
115	A	137	GLY	0	-0.058	-0.036	43.194	0.195	0.195	0.000	0.000	0.000	0.000
116	A	138	ASP	-1	-0.843	-0.911	44.288	-6.681	-6.681	0.000	0.000	0.000	0.000
117	A	139	GLU	-1	-0.947	-0.979	40.650	-7.767	-7.767	0.000	0.000	0.000	0.000
118	A	140	PRO	0	-0.005	0.000	37.155	0.001	0.001	0.000	0.000	0.000	0.000
119	A	141	VAL	0	0.003	0.016	35.026	-0.069	-0.069	0.000	0.000	0.000	0.000
120	A	142	VAL	0	-0.003	0.006	31.322	-0.193	-0.193	0.000	0.000	0.000	0.000
121	A	143	ALA	0	0.006	-0.003	30.824	0.054	0.054	0.000	0.000	0.000	0.000
122	A	144	ILE	0	-0.038	-0.013	23.686	-0.161	-0.161	0.000	0.000	0.000	0.000
123	A	145	SER	0	-0.006	-0.007	24.919	0.024	0.024	0.000	0.000	0.000	0.000
124	A	146	LEU	0	-0.017	0.001	18.171	-0.388	-0.388	0.000	0.000	0.000	0.000
125	A	147	LEU	0	0.008	-0.012	19.296	0.448	0.448	0.000	0.000	0.000	0.000
126	A	148	ASP	-1	-0.803	-0.909	16.576	-19.238	-19.238	0.000	0.000	0.000	0.000
127	A	149	THR	0	-0.024	-0.027	14.636	-0.190	-0.190	0.000	0.000	0.000	0.000
128	A	150	SER	0	-0.015	0.005	11.925	-0.068	-0.068	0.000	0.000	0.000	0.000
129	A	151	ASN	0	-0.060	-0.032	13.819	0.367	0.367	0.000	0.000	0.000	0.000
130	A	152	PHE	0	0.008	-0.008	16.825	0.095	0.095	0.000	0.000	0.000	0.000
131	A	153	ASN	0	-0.080	-0.048	17.963	0.981	0.981	0.000	0.000	0.000	0.000
132	A	154	ASN	0	-0.037	-0.034	16.962	1.522	1.522	0.000	0.000	0.000	0.000
133	A	155	GLN	0	-0.049	-0.023	18.032	-0.608	-0.608	0.000	0.000	0.000	0.000
134	A	156	LEU	0	-0.032	-0.003	19.228	0.404	0.404	0.000	0.000	0.000	0.000
135	A	157	ASP	-1	-0.751	-0.834	14.516	-18.782	-18.782	0.000	0.000	0.000	0.000
136	A	158	GLN	0	0.060	0.021	9.620	2.198	2.198	0.000	0.000	0.000	0.000
137	A	159	ASN	0	-0.025	-0.008	13.897	-0.100	-0.100	0.000	0.000	0.000	0.000
138	A	160	PRO	0	-0.010	-0.001	16.260	0.702	0.702	0.000	0.000	0.000	0.000
139	A	161	ARG	1	0.826	0.880	17.984	16.442	16.442	0.000	0.000	0.000	0.000
140	A	162	VAL	0	0.004	0.011	22.536	-0.100	-0.100	0.000	0.000	0.000	0.000
141	A	163	PHE	0	-0.018	0.001	24.765	0.102	0.102	0.000	0.000	0.000	0.000
142	A	164	TYR	0	0.045	-0.002	28.751	0.296	0.296	0.000	0.000	0.000	0.000
143	A	165	LEU	0	-0.026	-0.024	32.190	0.080	0.080	0.000	0.000	0.000	0.000
144	A	166	ALA	0	-0.040	-0.025	35.607	0.238	0.238	0.000	0.000	0.000	0.000
145	A	167	GLY	0	0.046	0.021	35.917	-0.207	-0.207	0.000	0.000	0.000	0.000
146	A	168	ASN	0	-0.016	-0.020	34.549	-0.248	-0.248	0.000	0.000	0.000	0.000
147	A	169	PRO	0	-0.025	-0.001	29.862	0.027	0.027	0.000	0.000	0.000	0.000
148	A	170	ASP	-1	-0.717	-0.854	29.098	-9.817	-9.817	0.000	0.000	0.000	0.000
149	A	171	ILE	0	-0.016	-0.013	23.276	-0.232	-0.232	0.000	0.000	0.000	0.000
150	A	172	GLU	-1	-0.754	-0.873	24.531	-11.615	-11.615	0.000	0.000	0.000	0.000
151	A	173	HIS	0	-0.041	-0.043	18.631	0.212	0.212	0.000	0.000	0.000	0.000
152	A	174	PRO	0	0.031	0.015	20.379	-0.313	-0.313	0.000	0.000	0.000	0.000
153	A	175	GLU	-1	-0.772	-0.844	15.525	-16.483	-16.483	0.000	0.000	0.000	0.000
154	A	176	THR	0	-0.077	-0.038	14.790	-0.789	-0.789	0.000	0.000	0.000	0.000
155	A	177	MET	0	-0.050	-0.036	16.985	0.546	0.546	0.000	0.000	0.000	0.000
156	A	178	GLN	-1	-0.953	-0.944	16.221	-15.868	-15.868	0.000	0.000	0.000	0.000
157	A	200	GLU	-1	-0.965	-0.995	29.611	-9.022	-9.022	0.000	0.000	0.000	0.000
158	A	201	GLY	0	-0.034	-0.011	30.064	-0.156	-0.156	0.000	0.000	0.000	0.000
159	A	202	GLY	0	0.055	0.037	30.930	0.233	0.233	0.000	0.000	0.000	0.000
160	A	203	SER	0	-0.007	0.009	32.176	-0.309	-0.309	0.000	0.000	0.000	0.000
161	A	204	VAL	0	-0.011	-0.016	31.076	0.043	0.043	0.000	0.000	0.000	0.000
162	A	205	LEU	0	-0.010	-0.007	33.694	0.095	0.095	0.000	0.000	0.000	0.000
163	A	206	SER	0	-0.008	-0.015	35.118	0.187	0.187	0.000	0.000	0.000	0.000
164	A	207	GLY	0	0.005	0.010	35.108	0.121	0.121	0.000	0.000	0.000	0.000
165	A	208	PHE	0	-0.017	0.010	36.008	0.077	0.077	0.000	0.000	0.000	0.000
166	A	209	SER	0	0.011	0.001	39.300	0.119	0.119	0.000	0.000	0.000	0.000
167	A	210	LYS	1	0.950	0.956	42.834	6.460	6.460	0.000	0.000	0.000	0.000
168	A	211	HIS	0	-0.045	-0.024	45.474	0.055	0.055	0.000	0.000	0.000	0.000
169	A	212	PHE	0	0.036	0.021	40.885	0.074	0.074	0.000	0.000	0.000	0.000
170	A	213	LEU	0	0.012	0.017	40.749	0.009	0.009	0.000	0.000	0.000	0.000
171	A	214	ALA	0	-0.008	0.000	44.782	0.046	0.046	0.000	0.000	0.000	0.000
172	A	215	GLN	0	-0.031	-0.017	47.863	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	216	SER	0	-0.043	-0.034	44.192	0.039	0.039	0.000	0.000	0.000	0.000
174	A	217	PHE	0	-0.043	-0.025	41.078	-0.085	-0.085	0.000	0.000	0.000	0.000
175	A	218	ASN	0	-0.068	-0.021	47.289	0.068	0.068	0.000	0.000	0.000	0.000
176	A	219	THR	0	0.038	0.030	48.543	0.166	0.166	0.000	0.000	0.000	0.000
177	A	220	ASN	0	0.027	0.020	51.594	-0.080	-0.080	0.000	0.000	0.000	0.000
178	A	221	GLU	-1	-0.772	-0.910	49.906	-6.425	-6.425	0.000	0.000	0.000	0.000
179	A	222	ASP	-1	-0.877	-0.922	49.415	-6.255	-6.255	0.000	0.000	0.000	0.000
180	A	223	THR	0	0.032	-0.004	47.826	-0.110	-0.110	0.000	0.000	0.000	0.000
181	A	224	ALA	0	-0.022	-0.015	45.995	-0.162	-0.162	0.000	0.000	0.000	0.000
182	A	225	GLU	-1	-0.936	-0.972	44.737	-6.651	-6.651	0.000	0.000	0.000	0.000
183	A	226	LYS	1	0.871	0.930	44.278	6.212	6.212	0.000	0.000	0.000	0.000
184	A	227	LEU	0	-0.014	0.003	42.099	-0.156	-0.156	0.000	0.000	0.000	0.000
185	A	228	ARG	1	0.804	0.891	39.493	7.523	7.523	0.000	0.000	0.000	0.000
186	A	229	SER	0	-0.013	0.004	38.717	-0.168	-0.168	0.000	0.000	0.000	0.000
187	A	230	PRO	0	-0.045	-0.017	40.162	-0.111	-0.111	0.000	0.000	0.000	0.000
188	A	231	ASP	-1	-0.866	-0.924	40.866	-7.169	-7.169	0.000	0.000	0.000	0.000
189	A	232	ASP	-1	-0.861	-0.902	39.636	-7.659	-7.659	0.000	0.000	0.000	0.000
190	A	233	GLU	-1	-0.897	-0.952	38.785	-7.496	-7.496	0.000	0.000	0.000	0.000
191	A	234	ARG	1	0.771	0.861	38.612	7.393	7.393	0.000	0.000	0.000	0.000
192	A	235	LYS	1	0.843	0.926	33.076	8.960	8.960	0.000	0.000	0.000	0.000
193	A	236	GLN	0	-0.017	-0.024	29.168	0.436	0.436	0.000	0.000	0.000	0.000
194	A	237	ILE	0	-0.066	-0.034	32.422	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	238	VAL	0	0.028	0.043	36.164	0.091	0.091	0.000	0.000	0.000	0.000
196	A	239	THR	0	0.024	-0.023	39.931	-0.063	-0.063	0.000	0.000	0.000	0.000
197	A	240	VAL	0	-0.067	-0.030	43.035	0.084	0.084	0.000	0.000	0.000	0.000
198	A	241	GLU	-1	-0.917	-0.966	45.825	-6.190	-6.190	0.000	0.000	0.000	0.000
199	A	242	GLY	0	-0.026	-0.005	48.990	0.050	0.050	0.000	0.000	0.000	0.000
200	A	243	GLY	0	-0.018	-0.010	48.127	0.028	0.028	0.000	0.000	0.000	0.000
201	A	244	LEU	0	-0.044	-0.014	43.313	0.029	0.029	0.000	0.000	0.000	0.000
202	A	245	SER	0	-0.014	-0.013	47.371	0.095	0.095	0.000	0.000	0.000	0.000
203	A	246	VAL	0	-0.025	-0.003	44.744	-0.028	-0.028	0.000	0.000	0.000	0.000
204	A	247	ILE	0	0.000	0.013	48.098	0.115	0.115	0.000	0.000	0.000	0.000
205	A	248	SER	0	0.038	-0.011	47.071	-0.244	-0.244	0.000	0.000	0.000	0.000
206	A	249	PRO	0	-0.012	-0.004	48.021	0.105	0.105	0.000	0.000	0.000	0.000
207	A	250	LYS	1	0.789	0.893	45.366	7.093	7.093	0.000	0.000	0.000	0.000
208	A	251	TRP	-1	-0.882	-0.927	45.867	-6.496	-6.496	0.000	0.000	0.000	0.000
209	A	321	GLY	1	0.847	0.918	48.569	6.586	6.586	0.000	0.000	0.000	0.000
210	A	322	VAL	0	0.105	0.083	46.199	0.075	0.075	0.000	0.000	0.000	0.000
211	A	323	GLU	-1	-0.894	-0.987	41.579	-7.464	-7.464	0.000	0.000	0.000	0.000
212	A	324	GLU	-1	-0.930	-0.974	43.842	-6.849	-6.849	0.000	0.000	0.000	0.000
213	A	325	ASN	0	-0.031	-0.014	40.310	-0.147	-0.147	0.000	0.000	0.000	0.000
214	A	326	ILE	0	0.038	-0.006	34.088	-0.075	-0.075	0.000	0.000	0.000	0.000
215	A	328	THR	0	-0.010	-0.003	39.299	-0.061	-0.061	0.000	0.000	0.000	0.000
216	A	329	MET	0	-0.042	-0.004	32.575	-0.085	-0.085	0.000	0.000	0.000	0.000
217	A	330	LYS	1	0.819	0.894	35.479	8.618	8.618	0.000	0.000	0.000	0.000
218	A	331	LEU	0	0.027	0.001	31.535	-0.211	-0.211	0.000	0.000	0.000	0.000
219	A	332	HIS	0	-0.007	0.009	32.113	-0.366	-0.366	0.000	0.000	0.000	0.000
220	A	333	GLU	-1	-0.803	-0.880	32.731	-8.409	-8.409	0.000	0.000	0.000	0.000
221	A	334	ASN	0	-0.055	-0.033	33.520	-0.173	-0.173	0.000	0.000	0.000	0.000
222	A	335	ILE	0	-0.011	0.000	28.752	0.053	0.053	0.000	0.000	0.000	0.000
223	A	336	ALA	0	0.047	0.041	33.052	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	337	ARG	1	0.891	0.949	34.556	8.173	8.173	0.000	0.000	0.000	0.000
225	A	338	PRO	0	0.002	-0.019	37.730	-0.109	-0.109	0.000	0.000	0.000	0.000
226	A	339	SER	0	-0.034	-0.016	39.210	-0.127	-0.127	0.000	0.000	0.000	0.000
227	A	340	ARG	1	0.858	0.919	35.856	8.482	8.482	0.000	0.000	0.000	0.000
228	A	341	ALA	0	-0.021	0.005	35.157	-0.233	-0.233	0.000	0.000	0.000	0.000
229	A	342	ASP	-1	-0.783	-0.877	32.040	-9.546	-9.546	0.000	0.000	0.000	0.000
230	A	343	PHE	0	-0.043	-0.027	30.217	0.125	0.125	0.000	0.000	0.000	0.000
231	A	344	TYR	0	0.027	-0.009	34.730	-0.056	-0.056	0.000	0.000	0.000	0.000
232	A	345	ASN	0	-0.023	-0.016	37.129	0.282	0.282	0.000	0.000	0.000	0.000
233	A	346	PRO	0	0.032	0.024	38.888	-0.115	-0.115	0.000	0.000	0.000	0.000
234	A	347	LYS	1	0.926	0.955	40.953	7.544	7.544	0.000	0.000	0.000	0.000
235	A	348	ALA	0	-0.040	-0.017	35.396	-0.060	-0.060	0.000	0.000	0.000	0.000
236	A	349	GLY	0	0.035	0.010	35.192	-0.213	-0.213	0.000	0.000	0.000	0.000
237	A	350	ARG	1	0.876	0.925	34.590	9.015	9.015	0.000	0.000	0.000	0.000
238	A	351	ILE	0	0.003	0.001	28.665	-0.227	-0.227	0.000	0.000	0.000	0.000
239	A	352	SER	0	0.007	0.021	30.911	0.419	0.419	0.000	0.000	0.000	0.000
240	A	353	THR	0	-0.036	-0.030	27.093	-0.595	-0.595	0.000	0.000	0.000	0.000
241	A	354	LEU	0	0.005	0.019	27.997	0.358	0.358	0.000	0.000	0.000	0.000
242	A	355	ASN	0	0.083	0.023	26.580	-0.240	-0.240	0.000	0.000	0.000	0.000
243	A	356	SER	0	0.010	-0.012	26.246	0.585	0.585	0.000	0.000	0.000	0.000
244	A	357	LEU	0	-0.069	-0.031	28.403	0.249	0.249	0.000	0.000	0.000	0.000
245	A	358	THR	0	-0.006	0.014	31.009	0.412	0.412	0.000	0.000	0.000	0.000
246	A	359	LEU	0	0.001	-0.003	29.546	0.324	0.324	0.000	0.000	0.000	0.000
247	A	360	PRO	0	-0.008	-0.015	29.863	-0.397	-0.397	0.000	0.000	0.000	0.000
248	A	361	ALA	0	0.044	0.027	29.669	-0.257	-0.257	0.000	0.000	0.000	0.000
249	A	362	LEU	0	0.021	0.011	25.104	-0.293	-0.293	0.000	0.000	0.000	0.000
250	A	363	ARG	1	0.828	0.902	24.637	10.241	10.241	0.000	0.000	0.000	0.000
251	A	364	GLN	0	-0.020	-0.003	24.740	-0.508	-0.508	0.000	0.000	0.000	0.000
252	A	365	PHE	0	0.026	0.008	23.184	-0.216	-0.216	0.000	0.000	0.000	0.000
253	A	366	GLY	0	0.029	0.019	19.987	-0.610	-0.610	0.000	0.000	0.000	0.000
254	A	367	LEU	0	0.009	0.017	18.990	-0.526	-0.526	0.000	0.000	0.000	0.000
255	A	368	SER	0	-0.052	-0.048	21.473	0.774	0.774	0.000	0.000	0.000	0.000
256	A	369	ALA	0	0.018	-0.001	22.492	-0.535	-0.535	0.000	0.000	0.000	0.000
257	A	370	GLN	0	-0.023	-0.008	24.767	-0.083	-0.083	0.000	0.000	0.000	0.000
258	A	371	TYR	0	0.008	0.000	26.615	-0.290	-0.290	0.000	0.000	0.000	0.000
259	A	372	VAL	0	-0.032	-0.011	27.188	0.301	0.301	0.000	0.000	0.000	0.000
260	A	373	VAL	0	-0.019	0.000	30.282	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	374	LEU	0	-0.022	0.002	29.560	0.175	0.175	0.000	0.000	0.000	0.000
262	A	375	TYR	0	0.002	-0.024	33.930	0.144	0.144	0.000	0.000	0.000	0.000
263	A	376	ARG	1	0.897	0.949	35.941	8.032	8.032	0.000	0.000	0.000	0.000
264	A	377	ASN	0	0.013	0.011	35.393	0.055	0.055	0.000	0.000	0.000	0.000
265	A	378	GLY	0	0.009	0.020	35.051	-0.041	-0.041	0.000	0.000	0.000	0.000
266	A	379	ILE	0	0.014	-0.007	29.924	-0.321	-0.321	0.000	0.000	0.000	0.000
267	A	380	TYR	0	0.014	0.009	25.902	0.240	0.240	0.000	0.000	0.000	0.000
268	A	381	SER	0	-0.048	-0.045	27.322	-0.428	-0.428	0.000	0.000	0.000	0.000
269	A	382	PRO	0	0.019	0.009	24.254	-0.161	-0.161	0.000	0.000	0.000	0.000
270	A	383	HIS	1	0.844	0.921	22.691	13.189	13.189	0.000	0.000	0.000	0.000
271	A	384	TRP	0	0.043	0.039	18.178	-0.088	-0.088	0.000	0.000	0.000	0.000
272	A	385	ASN	0	0.054	0.014	17.413	1.721	1.721	0.000	0.000	0.000	0.000
273	A	386	LEU	0	0.011	0.009	17.054	-1.007	-1.007	0.000	0.000	0.000	0.000
274	A	387	ASN	0	-0.017	0.001	16.521	-0.858	-0.858	0.000	0.000	0.000	0.000
275	A	388	ALA	0	0.035	0.014	15.340	-0.033	-0.033	0.000	0.000	0.000	0.000
276	A	389	ASN	0	0.072	0.063	9.386	0.764	0.764	0.000	0.000	0.000	0.000
277	A	390	SER	0	-0.070	-0.044	13.856	1.634	1.634	0.000	0.000	0.000	0.000
278	A	391	VAL	0	0.023	0.012	16.082	-0.855	-0.855	0.000	0.000	0.000	0.000
279	A	392	ILE	0	-0.005	0.008	18.421	0.925	0.925	0.000	0.000	0.000	0.000
280	A	393	TYR	0	0.056	0.024	21.245	-0.216	-0.216	0.000	0.000	0.000	0.000
281	A	394	VAL	0	-0.016	0.003	23.882	0.439	0.439	0.000	0.000	0.000	0.000
282	A	395	THR	0	0.044	0.010	26.958	0.087	0.087	0.000	0.000	0.000	0.000
283	A	396	ARG	1	0.797	0.854	30.163	9.194	9.194	0.000	0.000	0.000	0.000
284	A	397	GLY	0	-0.002	0.008	31.958	-0.126	-0.126	0.000	0.000	0.000	0.000
285	A	398	LYS	1	0.903	0.943	30.107	9.378	9.378	0.000	0.000	0.000	0.000
286	A	399	GLY	0	0.003	-0.002	29.189	0.345	0.345	0.000	0.000	0.000	0.000
287	A	400	ARG	1	0.777	0.915	25.956	11.104	11.104	0.000	0.000	0.000	0.000
288	A	401	VAL	0	0.021	-0.002	21.883	0.116	0.116	0.000	0.000	0.000	0.000
289	A	402	ARG	1	0.900	0.960	21.888	11.634	11.634	0.000	0.000	0.000	0.000
290	A	403	VAL	0	0.028	0.007	15.982	0.060	0.060	0.000	0.000	0.000	0.000
291	A	404	VAL	0	-0.027	-0.008	17.216	-0.156	-0.156	0.000	0.000	0.000	0.000
292	A	405	ASN	0	0.061	0.036	11.315	0.809	0.809	0.000	0.000	0.000	0.000
293	A	406	CYS	0	0.000	-0.019	10.649	0.940	0.940	0.000	0.000	0.000	0.000
294	A	407	GLN	0	-0.033	-0.015	12.136	-0.628	-0.628	0.000	0.000	0.000	0.000
295	A	408	GLY	0	0.002	0.013	15.232	0.971	0.971	0.000	0.000	0.000	0.000
296	A	409	ASN	0	-0.016	-0.003	13.839	1.604	1.604	0.000	0.000	0.000	0.000
297	A	410	ALA	0	0.012	-0.008	16.445	-0.694	-0.694	0.000	0.000	0.000	0.000
298	A	411	VAL	0	-0.014	0.006	12.640	0.146	0.146	0.000	0.000	0.000	0.000
299	A	412	PHE	0	0.008	0.007	15.655	-0.133	-0.133	0.000	0.000	0.000	0.000
300	A	413	ASP	-1	-0.807	-0.913	18.623	-11.945	-11.945	0.000	0.000	0.000	0.000
301	A	414	GLY	0	0.014	0.010	22.374	0.304	0.304	0.000	0.000	0.000	0.000
302	A	415	GLU	-1	-0.893	-0.951	24.372	-10.295	-10.295	0.000	0.000	0.000	0.000
303	A	416	LEU	0	0.029	0.030	21.565	-0.356	-0.356	0.000	0.000	0.000	0.000
304	A	417	ARG	1	0.834	0.895	25.578	11.420	11.420	0.000	0.000	0.000	0.000
305	A	418	ARG	1	0.925	0.954	26.917	9.061	9.061	0.000	0.000	0.000	0.000
306	A	419	GLY	0	-0.020	-0.016	27.114	0.174	0.174	0.000	0.000	0.000	0.000
307	A	420	GLN	0	-0.034	-0.008	22.738	-0.294	-0.294	0.000	0.000	0.000	0.000
308	A	421	LEU	0	-0.001	0.006	17.544	0.206	0.206	0.000	0.000	0.000	0.000
309	A	422	LEU	0	0.021	0.010	16.680	-0.323	-0.323	0.000	0.000	0.000	0.000
310	A	423	VAL	0	0.004	0.009	12.553	0.420	0.420	0.000	0.000	0.000	0.000
311	A	424	VAL	0	-0.028	-0.020	15.469	-0.057	-0.057	0.000	0.000	0.000	0.000
312	A	425	PRO	0	0.050	0.027	10.542	0.619	0.619	0.000	0.000	0.000	0.000
313	A	426	GLN	0	-0.007	-0.007	11.889	0.495	0.495	0.000	0.000	0.000	0.000
314	A	427	ASN	0	-0.076	-0.066	12.800	-0.370	-0.370	0.000	0.000	0.000	0.000
315	A	428	PHE	0	-0.003	0.016	9.569	0.605	0.605	0.000	0.000	0.000	0.000
316	A	429	VAL	0	-0.047	-0.018	15.166	0.965	0.965	0.000	0.000	0.000	0.000
317	A	430	VAL	0	0.027	0.008	18.852	-0.164	-0.164	0.000	0.000	0.000	0.000
318	A	431	ALA	0	-0.044	-0.025	21.062	0.600	0.600	0.000	0.000	0.000	0.000
319	A	432	GLU	-1	-0.775	-0.862	24.147	-13.154	-13.154	0.000	0.000	0.000	0.000
320	A	433	GLN	0	-0.026	-0.016	26.805	0.489	0.489	0.000	0.000	0.000	0.000
321	A	434	GLY	0	-0.006	0.004	30.391	-0.112	-0.112	0.000	0.000	0.000	0.000
322	A	435	GLY	0	0.029	0.007	32.840	0.182	0.182	0.000	0.000	0.000	0.000
323	A	436	GLU	-1	-0.860	-0.945	34.090	-8.517	-8.517	0.000	0.000	0.000	0.000
324	A	437	GLN	0	0.021	0.003	36.319	0.090	0.090	0.000	0.000	0.000	0.000
325	A	438	GLY	0	-0.083	-0.023	34.812	0.050	0.050	0.000	0.000	0.000	0.000
326	A	439	LEU	0	-0.003	0.007	27.413	0.020	0.020	0.000	0.000	0.000	0.000
327	A	440	GLU	-1	-0.820	-0.874	31.282	-8.908	-8.908	0.000	0.000	0.000	0.000
328	A	441	TYR	0	-0.023	-0.047	24.477	0.082	0.082	0.000	0.000	0.000	0.000
329	A	442	VAL	0	0.029	0.033	24.839	0.259	0.259	0.000	0.000	0.000	0.000
330	A	443	VAL	0	-0.020	-0.014	21.106	-0.437	-0.437	0.000	0.000	0.000	0.000
331	A	444	PHE	0	0.060	0.025	20.134	0.324	0.324	0.000	0.000	0.000	0.000
332	A	445	LYS	1	0.846	0.912	18.437	13.245	13.245	0.000	0.000	0.000	0.000
333	A	446	THR	0	0.045	0.017	14.522	0.398	0.398	0.000	0.000	0.000	0.000
334	A	447	HIS	0	0.064	0.019	16.506	-0.148	-0.148	0.000	0.000	0.000	0.000
335	A	448	HIS	0	0.064	0.079	19.220	0.907	0.907	0.000	0.000	0.000	0.000
336	A	449	ASN	0	-0.009	-0.024	22.442	0.861	0.861	0.000	0.000	0.000	0.000
337	A	450	ALA	0	0.007	0.027	20.301	-0.222	-0.222	0.000	0.000	0.000	0.000
338	A	451	VAL	0	-0.006	0.001	21.495	0.600	0.600	0.000	0.000	0.000	0.000
339	A	452	SER	0	-0.003	-0.008	21.257	-0.752	-0.752	0.000	0.000	0.000	0.000
340	A	453	SER	0	-0.020	0.004	22.948	0.664	0.664	0.000	0.000	0.000	0.000
341	A	454	TYR	0	0.042	-0.019	24.119	-0.366	-0.366	0.000	0.000	0.000	0.000
342	A	455	ILE	0	0.044	0.021	23.208	0.347	0.347	0.000	0.000	0.000	0.000
343	A	456	LYS	1	0.867	0.936	27.130	9.586	9.586	0.000	0.000	0.000	0.000
344	A	457	ASP	-1	-0.857	-0.899	29.509	-9.702	-9.702	0.000	0.000	0.000	0.000
345	A	458	VAL	0	0.036	0.012	25.663	0.208	0.208	0.000	0.000	0.000	0.000
346	A	459	PHE	0	-0.006	-0.005	28.651	0.191	0.191	0.000	0.000	0.000	0.000
347	A	460	ARG	1	0.785	0.887	31.686	9.627	9.627	0.000	0.000	0.000	0.000
348	A	461	ALA	0	0.003	0.001	30.796	0.245	0.245	0.000	0.000	0.000	0.000
349	A	462	ILE	0	0.030	0.030	27.641	0.110	0.110	0.000	0.000	0.000	0.000
350	A	463	PRO	0	0.036	0.017	32.187	0.265	0.265	0.000	0.000	0.000	0.000
351	A	464	SER	0	0.012	-0.029	34.821	-0.173	-0.173	0.000	0.000	0.000	0.000
352	A	465	GLU	-1	-0.908	-0.955	36.541	-7.924	-7.924	0.000	0.000	0.000	0.000
353	A	466	VAL	0	0.058	0.044	30.813	-0.036	-0.036	0.000	0.000	0.000	0.000
354	A	467	LEU	0	0.011	0.020	31.236	-0.260	-0.260	0.000	0.000	0.000	0.000
355	A	468	SER	0	-0.061	-0.048	33.202	-0.048	-0.048	0.000	0.000	0.000	0.000
356	A	469	ASN	0	-0.059	-0.043	33.320	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	470	SER	0	-0.047	-0.027	28.672	-0.240	-0.240	0.000	0.000	0.000	0.000
358	A	471	TYR	0	-0.034	-0.023	26.499	-0.216	-0.216	0.000	0.000	0.000	0.000
359	A	472	ASN	0	-0.010	0.004	31.656	0.247	0.247	0.000	0.000	0.000	0.000
360	A	473	LEU	0	-0.002	0.024	33.694	0.262	0.262	0.000	0.000	0.000	0.000
361	A	474	GLY	0	0.087	0.044	36.775	0.095	0.095	0.000	0.000	0.000	0.000
362	A	475	GLN	0	0.089	0.045	39.869	-0.102	-0.102	0.000	0.000	0.000	0.000
363	A	476	SER	0	0.001	0.001	41.444	-0.044	-0.044	0.000	0.000	0.000	0.000
364	A	477	GLN	0	0.051	0.021	38.175	0.023	0.023	0.000	0.000	0.000	0.000
365	A	478	VAL	0	0.030	0.023	35.939	-0.129	-0.129	0.000	0.000	0.000	0.000
366	A	479	ARG	1	0.871	0.932	37.856	7.300	7.300	0.000	0.000	0.000	0.000
367	A	480	GLN	0	-0.005	-0.010	39.071	-0.079	-0.079	0.000	0.000	0.000	0.000
368	A	481	LEU	0	0.011	-0.003	33.105	-0.035	-0.035	0.000	0.000	0.000	0.000
369	A	482	LYS	1	0.755	0.879	35.258	8.704	8.704	0.000	0.000	0.000	0.000
370	A	483	TYR	0	-0.045	-0.030	37.268	-0.021	-0.021	0.000	0.000	0.000	0.000
371	A	484	GLN	0	0.025	0.034	39.437	0.183	0.183	0.000	0.000	0.000	0.000
372	A	485	GLY	0	-0.026	-0.006	38.129	-0.281	-0.281	0.000	0.000	0.000	0.000
373	A	486	ASN	0	0.012	0.002	36.459	0.173	0.173	0.000	0.000	0.000	0.000
374	A	487	SER	0	0.096	0.038	36.397	-0.201	-0.201	0.000	0.000	0.000	0.000
375	A	488	GLY	0	0.060	0.049	34.422	-0.248	-0.248	0.000	0.000	0.000	0.000
376	A	489	PRO	0	0.035	0.023	29.558	0.041	0.041	0.000	0.000	0.000	0.000
377	A	490	LEU	0	-0.001	0.022	31.002	-0.175	-0.175	0.000	0.000	0.000	0.000
378	A	491	VAL	0	-0.034	-0.021	32.841	0.343	0.343	0.000	0.000	0.000	0.000
379	A	492	ASN	0	-0.022	-0.005	34.893	0.093	0.093	0.000	0.000	0.000	0.000
380	A	493	PRO	-1	-0.892	-0.926	35.907	-7.786	-7.786	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ASN)