FMO DATABASE

FMODB ID: K29K3

Calculation Name: 4RM7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RM7

Chain ID: A

ChEMBL ID:

UniProt ID: C7N4Y3

Base Structure: X-ray

Registration Date: 2023-09-26

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	379
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6404705.243627
FMO2-HF: Nuclear repulsion	6253375.0793
FMO2-HF: Total energy	-151330.164327
FMO2-MP2: Total energy	-151768.003598

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:-1:ASN)

Summations of interaction energy for fragment #1(A:-1: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.
-6.911	-1.908	2.03	-2.664	-4.366	0.019

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.014

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	1	MET	0	0.052	0.039	2.685	-3.836	-0.507	0.525	-1.466	-2.386	0.006
4	A	2	TYR	0	0.027	0.015	4.967	-1.572	-1.589	-0.001	-0.003	0.021	0.000
5	A	3	ASP	-1	-0.889	-0.947	5.178	-0.158	-0.158	0.000	0.000	0.000	0.000
6	A	4	GLY	0	-0.035	-0.024	5.124	0.466	0.479	-0.001	-0.007	-0.004	0.000
7	A	5	LEU	0	-0.063	-0.014	6.674	-0.173	-0.173	0.000	0.000	0.000	0.000
8	A	6	SER	0	-0.013	-0.008	10.066	-0.192	-0.192	0.000	0.000	0.000	0.000
9	A	7	ARG	1	0.993	0.968	13.115	0.199	0.199	0.000	0.000	0.000	0.000
10	A	8	ASP	-1	-0.895	-0.939	15.500	0.121	0.121	0.000	0.000	0.000	0.000
11	A	9	GLU	-1	-0.803	-0.922	12.705	0.327	0.327	0.000	0.000	0.000	0.000
12	A	10	GLN	0	-0.044	-0.019	10.289	0.011	0.011	0.000	0.000	0.000	0.000
13	A	11	ARG	1	0.937	0.963	14.665	-0.094	-0.094	0.000	0.000	0.000	0.000
14	A	12	LEU	0	0.014	0.029	17.140	0.007	0.007	0.000	0.000	0.000	0.000
15	A	13	LEU	0	0.030	0.007	12.367	0.012	0.012	0.000	0.000	0.000	0.000
16	A	14	ASN	0	-0.039	-0.015	16.762	0.079	0.079	0.000	0.000	0.000	0.000
17	A	15	HIS	0	-0.010	-0.006	18.910	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	16	VAL	0	0.007	0.004	19.161	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	17	ARG	1	0.899	0.950	14.455	-0.858	-0.858	0.000	0.000	0.000	0.000
20	A	18	GLU	-1	-0.942	-0.957	20.209	0.292	0.292	0.000	0.000	0.000	0.000
21	A	19	TYR	0	-0.038	-0.036	23.494	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	20	GLY	0	-0.003	-0.027	23.023	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	21	GLU	-1	-0.938	-0.975	20.914	0.546	0.546	0.000	0.000	0.000	0.000
24	A	22	LYS	1	0.889	0.975	24.605	-0.294	-0.294	0.000	0.000	0.000	0.000
25	A	23	TYR	0	-0.055	-0.032	27.587	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	24	PHE	0	-0.020	0.000	24.832	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	25	THR	0	0.049	0.026	26.416	0.019	0.019	0.000	0.000	0.000	0.000
28	A	26	PRO	0	0.044	0.015	27.596	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	27	ALA	0	-0.014	-0.017	29.559	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	28	SER	0	0.010	0.008	31.198	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	29	ILE	0	0.023	0.032	26.196	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	30	SER	0	-0.040	-0.016	30.434	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	31	LYS	1	0.856	0.925	32.759	-0.231	-0.231	0.000	0.000	0.000	0.000
34	A	32	TRP	0	0.062	0.013	29.822	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	33	ARG	1	0.944	0.971	26.463	-0.433	-0.433	0.000	0.000	0.000	0.000
36	A	34	LYS	1	0.816	0.928	32.918	-0.226	-0.226	0.000	0.000	0.000	0.000
37	A	35	ASP	-1	-0.814	-0.920	36.394	0.211	0.211	0.000	0.000	0.000	0.000
38	A	36	GLN	0	-0.042	-0.008	34.339	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	37	GLY	0	0.031	0.014	33.648	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	38	LEU	0	-0.029	-0.001	28.867	0.001	0.001	0.000	0.000	0.000	0.000
41	A	39	PRO	0	0.039	0.022	33.549	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	40	ASP	-1	-0.784	-0.890	34.937	0.200	0.200	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.916	-0.956	34.940	0.225	0.225	0.000	0.000	0.000	0.000
44	A	42	VAL	0	-0.007	0.005	30.094	0.005	0.005	0.000	0.000	0.000	0.000
45	A	43	VAL	0	-0.011	-0.010	30.969	0.019	0.019	0.000	0.000	0.000	0.000
46	A	44	LYS	1	0.866	0.963	31.903	-0.174	-0.174	0.000	0.000	0.000	0.000
47	A	45	ALA	0	-0.004	-0.006	30.636	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	46	PHE	0	-0.033	-0.011	23.975	0.011	0.011	0.000	0.000	0.000	0.000
49	A	47	VAL	0	-0.037	-0.021	28.037	0.009	0.009	0.000	0.000	0.000	0.000
50	A	48	ASP	-1	-0.888	-0.939	30.373	0.181	0.181	0.000	0.000	0.000	0.000
51	A	49	LEU	0	-0.068	-0.027	24.204	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	50	ASP	-1	-0.856	-0.915	26.114	0.195	0.195	0.000	0.000	0.000	0.000
53	A	51	PHE	0	0.000	-0.018	22.518	0.033	0.033	0.000	0.000	0.000	0.000
54	A	52	ASN	0	-0.043	-0.030	19.947	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	53	GLY	0	-0.009	0.003	22.858	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	54	PHE	0	-0.014	-0.012	17.833	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	55	GLY	0	-0.032	-0.028	22.948	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	56	VAL	0	-0.006	0.004	21.513	0.017	0.017	0.000	0.000	0.000	0.000
59	A	57	ILE	0	0.082	0.046	24.016	0.010	0.010	0.000	0.000	0.000	0.000
60	A	58	HIS	0	-0.011	-0.005	27.157	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	59	ARG	1	0.860	0.909	26.980	-0.137	-0.137	0.000	0.000	0.000	0.000
62	A	60	ARG	1	0.901	0.921	22.598	-0.123	-0.123	0.000	0.000	0.000	0.000
63	A	61	ASN	0	-0.052	-0.001	24.127	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	62	HIS	0	0.017	-0.009	27.670	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	63	ARG	1	0.906	0.963	24.975	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	64	THR	0	-0.021	-0.017	23.328	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	65	TYR	0	-0.027	-0.022	23.731	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	66	ASP	-1	-0.766	-0.829	19.823	0.150	0.150	0.000	0.000	0.000	0.000
69	A	67	LEU	0	0.030	0.023	17.537	0.047	0.047	0.000	0.000	0.000	0.000
70	A	68	PHE	0	-0.026	-0.014	10.216	0.077	0.077	0.000	0.000	0.000	0.000
71	A	69	ALA	0	0.023	0.011	15.318	0.110	0.110	0.000	0.000	0.000	0.000
72	A	70	GLN	0	0.006	-0.019	17.539	0.064	0.064	0.000	0.000	0.000	0.000
73	A	71	VAL	0	-0.012	-0.002	13.298	0.036	0.036	0.000	0.000	0.000	0.000
74	A	72	LEU	0	-0.001	0.008	11.623	0.088	0.088	0.000	0.000	0.000	0.000
75	A	73	VAL	0	-0.018	0.001	15.111	0.025	0.025	0.000	0.000	0.000	0.000
76	A	74	ILE	0	0.005	-0.009	18.320	0.007	0.007	0.000	0.000	0.000	0.000
77	A	75	GLU	-1	-0.742	-0.797	11.106	2.133	2.133	0.000	0.000	0.000	0.000
78	A	76	GLU	-1	-0.738	-0.845	15.625	1.103	1.103	0.000	0.000	0.000	0.000
79	A	77	LEU	0	-0.010	-0.004	16.990	-0.051	-0.051	0.000	0.000	0.000	0.000
80	A	78	SER	0	-0.013	-0.012	18.217	-0.068	-0.068	0.000	0.000	0.000	0.000
81	A	79	ARG	1	0.741	0.841	14.489	-1.119	-1.119	0.000	0.000	0.000	0.000
82	A	80	ILE	0	-0.071	-0.025	17.970	-0.047	-0.047	0.000	0.000	0.000	0.000
83	A	81	SER	0	-0.042	-0.043	20.780	-0.055	-0.055	0.000	0.000	0.000	0.000
84	A	82	GLY	0	-0.022	-0.009	21.418	-0.042	-0.042	0.000	0.000	0.000	0.000
85	A	83	ALA	0	-0.034	-0.027	22.411	-0.049	-0.049	0.000	0.000	0.000	0.000
86	A	84	CYS	0	-0.016	0.005	23.060	0.024	0.024	0.000	0.000	0.000	0.000
87	A	85	LEU	0	-0.025	-0.017	23.225	-0.046	-0.046	0.000	0.000	0.000	0.000
88	A	86	PRO	0	0.045	0.006	25.927	0.008	0.008	0.000	0.000	0.000	0.000
89	A	87	PHE	0	0.034	0.025	24.497	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	88	GLN	0	0.090	0.039	22.336	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	89	ASN	0	-0.046	-0.029	24.401	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	90	ASP	-1	-0.839	-0.924	27.728	0.264	0.264	0.000	0.000	0.000	0.000
93	A	91	LEU	0	-0.038	-0.019	23.176	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	92	LEU	0	0.007	0.002	25.559	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	93	GLN	0	0.017	0.004	27.550	-0.028	-0.028	0.000	0.000	0.000	0.000
96	A	94	LEU	0	0.003	0.030	29.905	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	95	GLN	0	-0.024	-0.007	24.857	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	96	ILE	0	-0.019	-0.027	29.643	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	97	LEU	0	0.007	0.012	31.845	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	98	GLU	-1	-0.810	-0.900	31.426	0.151	0.151	0.000	0.000	0.000	0.000
101	A	99	ALA	0	-0.043	0.003	31.664	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	100	PHE	0	0.027	-0.007	33.077	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	101	ALA	0	0.011	0.021	36.971	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	102	SER	0	-0.013	0.004	38.635	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	103	SER	0	0.064	0.005	39.611	0.006	0.006	0.000	0.000	0.000	0.000
106	A	104	ALA	0	-0.015	-0.003	40.610	0.004	0.004	0.000	0.000	0.000	0.000
107	A	105	GLN	0	0.013	-0.005	42.076	0.004	0.004	0.000	0.000	0.000	0.000
108	A	106	THR	0	0.022	0.015	37.281	0.004	0.004	0.000	0.000	0.000	0.000
109	A	107	SER	0	-0.020	0.000	39.108	0.009	0.009	0.000	0.000	0.000	0.000
110	A	108	PRO	0	0.007	0.002	40.439	0.004	0.004	0.000	0.000	0.000	0.000
111	A	109	PHE	0	0.044	0.016	38.009	0.004	0.004	0.000	0.000	0.000	0.000
112	A	110	ARG	1	0.810	0.903	30.787	-0.163	-0.163	0.000	0.000	0.000	0.000
113	A	111	THR	0	-0.023	-0.017	36.539	0.008	0.008	0.000	0.000	0.000	0.000
114	A	112	GLU	-1	-0.840	-0.915	38.899	0.157	0.157	0.000	0.000	0.000	0.000
115	A	113	TYR	0	0.012	0.008	29.340	0.008	0.008	0.000	0.000	0.000	0.000
116	A	114	GLN	0	-0.010	-0.008	33.680	0.014	0.014	0.000	0.000	0.000	0.000
117	A	115	ASP	-1	-0.889	-0.953	35.411	0.139	0.139	0.000	0.000	0.000	0.000
118	A	116	THR	0	-0.098	-0.060	37.418	0.003	0.003	0.000	0.000	0.000	0.000
119	A	117	GLY	0	0.025	0.010	33.311	0.008	0.008	0.000	0.000	0.000	0.000
120	A	118	ARG	1	0.774	0.855	33.165	-0.204	-0.204	0.000	0.000	0.000	0.000
121	A	119	LEU	0	0.021	0.009	32.691	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	120	SER	0	-0.011	-0.001	36.339	0.003	0.003	0.000	0.000	0.000	0.000
123	A	121	TYR	0	-0.072	-0.060	34.354	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	122	ALA	0	0.023	0.013	36.342	0.012	0.012	0.000	0.000	0.000	0.000
125	A	123	LEU	0	-0.026	-0.004	31.909	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	124	ALA	0	-0.003	-0.008	35.865	0.008	0.008	0.000	0.000	0.000	0.000
127	A	125	ILE	0	0.033	-0.005	32.749	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	126	SER	0	0.016	0.002	33.099	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	127	GLU	-1	-0.750	-0.875	35.717	0.127	0.127	0.000	0.000	0.000	0.000
130	A	128	PRO	0	-0.006	0.004	37.705	0.005	0.005	0.000	0.000	0.000	0.000
131	A	129	GLU	-1	-0.994	-0.979	36.617	0.157	0.157	0.000	0.000	0.000	0.000
132	A	137	MET	0	-0.003	0.010	36.551	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	138	ARG	1	0.882	0.924	40.437	-0.115	-0.115	0.000	0.000	0.000	0.000
134	A	139	THR	0	0.035	0.038	42.815	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	140	HIS	0	-0.022	-0.011	44.667	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	141	VAL	0	0.021	0.008	47.095	0.002	0.002	0.000	0.000	0.000	0.000
137	A	142	THR	0	-0.019	-0.007	49.502	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	143	ARG	1	0.933	0.955	53.027	-0.056	-0.056	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.969	-0.959	56.290	0.067	0.067	0.000	0.000	0.000	0.000
140	A	145	GLY	0	-0.013	-0.023	59.236	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	146	ASP	-1	-1.009	-1.002	61.015	0.053	0.053	0.000	0.000	0.000	0.000
142	A	147	THR	0	0.039	0.027	57.582	0.000	0.000	0.000	0.000	0.000	0.000
143	A	148	LEU	0	-0.026	-0.014	51.961	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	149	VAL	0	0.036	0.024	53.354	0.003	0.003	0.000	0.000	0.000	0.000
145	A	150	MET	0	-0.021	-0.008	45.226	0.002	0.002	0.000	0.000	0.000	0.000
146	A	151	ASN	0	0.001	0.004	48.939	0.002	0.002	0.000	0.000	0.000	0.000
147	A	152	GLY	0	0.040	0.016	45.504	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	153	THR	0	-0.042	-0.018	42.433	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	154	LYS	1	0.713	0.870	38.772	-0.144	-0.144	0.000	0.000	0.000	0.000
150	A	155	MET	0	0.016	-0.003	36.923	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	156	PHE	0	-0.020	-0.022	33.245	0.006	0.006	0.000	0.000	0.000	0.000
152	A	157	VAL	0	0.027	0.027	34.192	0.010	0.010	0.000	0.000	0.000	0.000
153	A	158	ASN	0	0.019	-0.012	32.182	0.007	0.007	0.000	0.000	0.000	0.000
154	A	159	ASN	0	0.002	-0.017	34.377	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	160	GLY	0	0.015	-0.005	37.047	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	161	GLU	-1	-0.925	-0.976	39.630	0.165	0.165	0.000	0.000	0.000	0.000
157	A	162	TYR	0	-0.019	-0.015	41.016	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	163	ALA	0	-0.023	0.015	39.194	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	164	PRO	0	0.000	0.000	41.079	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	165	ALA	0	-0.008	-0.005	42.171	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	166	LEU	0	0.015	0.010	40.526	0.011	0.011	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.004	0.006	36.258	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	168	VAL	0	-0.008	-0.006	38.555	0.010	0.010	0.000	0.000	0.000	0.000
164	A	169	SER	0	-0.017	-0.014	37.632	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	170	ALA	0	0.024	-0.001	39.780	0.002	0.002	0.000	0.000	0.000	0.000
166	A	171	TYR	0	-0.028	-0.006	40.877	0.000	0.000	0.000	0.000	0.000	0.000
167	A	172	ASP	-1	-0.791	-0.876	44.720	0.074	0.074	0.000	0.000	0.000	0.000
168	A	173	LYS	1	0.889	0.941	47.402	-0.079	-0.079	0.000	0.000	0.000	0.000
169	A	174	THR	0	-0.056	-0.044	50.569	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	175	GLY	0	0.016	0.025	51.561	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.930	-0.980	52.760	0.047	0.047	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.901	-0.969	53.584	0.044	0.044	0.000	0.000	0.000	0.000
173	A	178	GLY	0	-0.048	-0.022	51.167	0.003	0.003	0.000	0.000	0.000	0.000
174	A	179	GLU	-1	-0.881	-0.904	51.506	0.067	0.067	0.000	0.000	0.000	0.000
175	A	180	PRO	0	-0.143	-0.086	47.156	0.002	0.002	0.000	0.000	0.000	0.000
176	A	181	GLU	-1	-0.895	-0.933	44.106	0.070	0.070	0.000	0.000	0.000	0.000
177	A	182	PHE	0	-0.092	-0.040	36.634	0.004	0.004	0.000	0.000	0.000	0.000
178	A	183	SER	0	0.004	0.006	41.489	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	184	PHE	0	0.035	0.003	35.255	0.008	0.008	0.000	0.000	0.000	0.000
180	A	185	TRP	0	0.021	-0.002	41.119	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	186	MET	0	-0.019	0.005	39.170	0.009	0.009	0.000	0.000	0.000	0.000
182	A	187	VAL	0	-0.011	-0.005	43.441	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	188	PRO	0	0.021	0.012	45.166	0.007	0.007	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.916	0.966	44.368	-0.143	-0.143	0.000	0.000	0.000	0.000
185	A	190	SER	0	-0.051	-0.033	47.096	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	191	ALA	0	-0.016	0.006	50.207	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	192	ALA	0	0.024	0.002	51.440	0.003	0.003	0.000	0.000	0.000	0.000
188	A	193	GLY	0	0.101	0.043	52.726	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	194	ILE	0	-0.023	0.000	46.431	0.003	0.003	0.000	0.000	0.000	0.000
190	A	195	TYR	0	-0.074	-0.027	48.074	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	196	ALA	0	0.002	-0.002	43.436	0.004	0.004	0.000	0.000	0.000	0.000
192	A	197	TYR	0	-0.023	-0.006	43.643	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	198	PRO	0	0.038	0.031	40.760	0.006	0.006	0.000	0.000	0.000	0.000
194	A	199	GLU	-1	-0.890	-0.945	37.576	0.179	0.179	0.000	0.000	0.000	0.000
195	A	200	GLN	0	-0.038	-0.015	37.099	0.016	0.016	0.000	0.000	0.000	0.000
196	A	201	LYS	1	0.857	0.939	30.657	-0.314	-0.314	0.000	0.000	0.000	0.000
197	A	202	ILE	0	-0.016	-0.013	30.535	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	203	GLY	0	0.034	0.017	29.144	0.010	0.010	0.000	0.000	0.000	0.000
199	A	204	GLN	0	-0.036	-0.028	25.256	-0.046	-0.046	0.000	0.000	0.000	0.000
200	A	205	SER	0	-0.017	-0.013	28.904	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	206	MET	0	-0.042	-0.013	28.992	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	207	LEU	0	-0.004	0.020	27.643	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	208	PRO	0	0.016	0.028	31.444	0.001	0.001	0.000	0.000	0.000	0.000
204	A	209	PHE	0	0.056	0.020	29.870	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	210	ALA	0	0.028	0.011	35.830	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	211	THR	0	-0.038	-0.005	38.776	0.006	0.006	0.000	0.000	0.000	0.000
207	A	212	VAL	0	-0.020	-0.017	41.108	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	213	ARG	1	0.906	0.951	43.358	-0.113	-0.113	0.000	0.000	0.000	0.000
209	A	214	PHE	0	-0.001	-0.018	42.985	0.000	0.000	0.000	0.000	0.000	0.000
210	A	215	ASP	-1	-0.951	-0.994	48.192	0.090	0.090	0.000	0.000	0.000	0.000
211	A	216	ASN	0	0.043	0.002	51.834	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	217	VAL	0	-0.026	0.003	49.723	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.922	-0.954	52.051	0.072	0.072	0.000	0.000	0.000	0.000
214	A	219	VAL	0	-0.052	-0.032	48.553	0.004	0.004	0.000	0.000	0.000	0.000
215	A	220	LYS	1	0.976	0.978	51.359	-0.083	-0.083	0.000	0.000	0.000	0.000
216	A	221	GLU	-1	-0.774	-0.903	50.492	0.073	0.073	0.000	0.000	0.000	0.000
217	A	222	SER	0	-0.115	-0.059	49.580	0.002	0.002	0.000	0.000	0.000	0.000
218	A	223	TRP	0	0.019	0.011	47.023	0.002	0.002	0.000	0.000	0.000	0.000
219	A	224	ARG	1	0.845	0.946	44.713	-0.069	-0.069	0.000	0.000	0.000	0.000
220	A	225	LEU	0	-0.060	-0.024	38.876	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	226	LYS	1	0.919	0.958	42.734	-0.070	-0.070	0.000	0.000	0.000	0.000
222	A	227	GLY	0	0.050	0.023	39.301	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	228	SER	0	-0.070	-0.036	35.731	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	229	SER	0	-0.011	-0.011	34.127	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	230	LYS	1	0.977	0.976	36.109	-0.064	-0.064	0.000	0.000	0.000	0.000
226	A	231	GLY	0	0.030	0.022	36.348	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	232	PHE	0	0.070	0.017	34.876	0.006	0.006	0.000	0.000	0.000	0.000
228	A	233	SER	0	-0.005	0.011	32.183	0.014	0.014	0.000	0.000	0.000	0.000
229	A	234	GLN	0	0.030	0.010	30.069	0.017	0.017	0.000	0.000	0.000	0.000
230	A	235	LEU	0	0.037	0.031	30.445	0.012	0.012	0.000	0.000	0.000	0.000
231	A	236	TYR	0	-0.011	-0.028	26.499	0.025	0.025	0.000	0.000	0.000	0.000
232	A	237	SER	0	-0.006	-0.005	26.221	0.015	0.015	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.014	-0.010	25.394	0.024	0.024	0.000	0.000	0.000	0.000
234	A	239	LEU	0	0.010	-0.005	25.874	0.026	0.026	0.000	0.000	0.000	0.000
235	A	240	GLU	-1	-0.897	-0.953	21.843	0.271	0.271	0.000	0.000	0.000	0.000
236	A	241	TYR	0	0.024	0.015	21.308	0.035	0.035	0.000	0.000	0.000	0.000
237	A	242	GLY	0	0.027	0.021	21.470	0.049	0.049	0.000	0.000	0.000	0.000
238	A	243	ARG	1	0.907	0.962	20.351	-0.292	-0.292	0.000	0.000	0.000	0.000
239	A	244	VAL	0	0.006	-0.002	15.875	0.076	0.076	0.000	0.000	0.000	0.000
240	A	245	PHE	0	-0.022	-0.013	17.549	0.097	0.097	0.000	0.000	0.000	0.000
241	A	246	THR	0	-0.015	-0.033	19.418	0.058	0.058	0.000	0.000	0.000	0.000
242	A	247	CYS	0	-0.050	-0.015	15.470	0.025	0.025	0.000	0.000	0.000	0.000
243	A	248	ALA	0	0.010	0.007	14.731	0.134	0.134	0.000	0.000	0.000	0.000
244	A	249	ALA	0	0.006	0.010	15.809	0.083	0.083	0.000	0.000	0.000	0.000
245	A	250	ALA	0	-0.001	-0.009	17.005	0.020	0.020	0.000	0.000	0.000	0.000
246	A	251	LEU	0	-0.026	-0.006	10.219	0.026	0.026	0.000	0.000	0.000	0.000
247	A	252	GLY	0	0.031	0.015	14.176	0.098	0.098	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.798	-0.903	15.707	0.630	0.630	0.000	0.000	0.000	0.000
249	A	254	ALA	0	0.006	-0.005	14.876	-0.034	-0.034	0.000	0.000	0.000	0.000
250	A	255	GLN	0	0.002	0.008	11.113	0.306	0.306	0.000	0.000	0.000	0.000
251	A	256	ALA	0	0.016	0.010	14.538	-0.019	-0.019	0.000	0.000	0.000	0.000
252	A	257	ALA	0	-0.005	-0.006	18.062	-0.067	-0.067	0.000	0.000	0.000	0.000
253	A	258	MET	0	-0.031	0.001	12.936	-0.156	-0.156	0.000	0.000	0.000	0.000
254	A	259	GLU	-1	-0.866	-0.930	15.541	1.099	1.099	0.000	0.000	0.000	0.000
255	A	260	ASP	-1	-0.823	-0.900	17.676	0.560	0.560	0.000	0.000	0.000	0.000
256	A	261	ALA	0	-0.011	-0.001	18.812	-0.072	-0.072	0.000	0.000	0.000	0.000
257	A	262	VAL	0	0.016	0.002	15.731	-0.086	-0.086	0.000	0.000	0.000	0.000
258	A	263	ALA	0	-0.032	-0.023	19.207	-0.074	-0.074	0.000	0.000	0.000	0.000
259	A	264	TRP	0	0.001	0.000	21.725	-0.084	-0.084	0.000	0.000	0.000	0.000
260	A	265	ALA	0	-0.006	0.000	21.278	-0.050	-0.050	0.000	0.000	0.000	0.000
261	A	266	ARG	1	0.883	0.949	17.701	-0.644	-0.644	0.000	0.000	0.000	0.000
262	A	267	GLY	0	-0.014	0.000	23.333	-0.038	-0.038	0.000	0.000	0.000	0.000
263	A	268	ARG	1	0.896	0.950	26.234	-0.334	-0.334	0.000	0.000	0.000	0.000
264	A	269	GLU	-1	-0.883	-0.947	27.675	0.236	0.236	0.000	0.000	0.000	0.000
265	A	270	ALA	0	-0.052	-0.045	30.264	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	271	PHE	0	-0.050	-0.026	31.329	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	272	GLY	0	0.009	0.024	28.651	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	273	GLN	0	-0.011	-0.001	29.212	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	274	ARG	1	0.905	0.907	24.422	-0.276	-0.276	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.015	-0.001	25.192	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	276	ALA	0	0.033	0.006	21.264	0.011	0.011	0.000	0.000	0.000	0.000
272	A	277	ASP	-1	-0.864	-0.884	22.389	0.304	0.304	0.000	0.000	0.000	0.000
273	A	278	LEU	0	-0.012	-0.001	24.814	-0.034	-0.034	0.000	0.000	0.000	0.000
274	A	279	GLN	0	0.051	0.015	23.607	0.040	0.040	0.000	0.000	0.000	0.000
275	A	280	GLN	0	-0.013	-0.007	22.664	0.036	0.036	0.000	0.000	0.000	0.000
276	A	281	VAL	0	0.018	0.010	21.234	0.031	0.031	0.000	0.000	0.000	0.000
277	A	282	GLN	0	-0.014	-0.006	19.342	0.033	0.033	0.000	0.000	0.000	0.000
278	A	283	MET	0	0.015	0.012	17.883	0.054	0.054	0.000	0.000	0.000	0.000
279	A	284	LYS	1	0.974	0.983	17.550	-0.362	-0.362	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.025	0.012	16.040	0.076	0.076	0.000	0.000	0.000	0.000
281	A	286	THR	0	-0.014	-0.010	13.213	0.126	0.126	0.000	0.000	0.000	0.000
282	A	287	GLU	-1	-0.956	-0.965	12.644	0.678	0.678	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.035	-0.024	13.419	0.082	0.082	0.000	0.000	0.000	0.000
284	A	289	GLU	-1	-0.873	-0.939	8.494	2.896	2.896	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.013	0.027	8.684	0.542	0.542	0.000	0.000	0.000	0.000
286	A	291	LYS	1	0.872	0.920	8.842	-0.472	-0.472	0.000	0.000	0.000	0.000
287	A	292	LEU	0	-0.002	-0.004	9.535	0.089	0.089	0.000	0.000	0.000	0.000
288	A	293	THR	0	-0.045	-0.047	3.678	0.355	0.586	0.004	-0.049	-0.186	0.000
289	A	294	ASN	0	-0.015	-0.010	6.026	1.010	1.010	0.000	0.000	0.000	0.000
290	A	295	MET	0	-0.040	-0.008	7.763	-0.082	-0.082	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.863	0.936	6.198	-3.752	-3.752	0.000	0.000	0.000	0.000
292	A	297	ASN	0	-0.049	-0.029	2.522	-5.034	-3.587	1.503	-1.139	-1.811	0.013
293	A	298	LEU	0	-0.023	-0.004	6.258	-0.870	-0.870	0.000	0.000	0.000	0.000
294	A	299	VAL	0	0.008	0.000	9.838	-0.324	-0.324	0.000	0.000	0.000	0.000
295	A	300	TYR	0	-0.083	-0.127	7.375	-0.164	-0.164	0.000	0.000	0.000	0.000
296	A	301	GLY	0	-0.019	0.004	9.199	-0.340	-0.340	0.000	0.000	0.000	0.000
297	A	302	ALA	0	0.020	0.006	9.823	-0.245	-0.245	0.000	0.000	0.000	0.000
298	A	303	ALA	0	0.005	-0.005	13.089	-0.132	-0.132	0.000	0.000	0.000	0.000
299	A	304	ARG	1	0.936	0.960	7.578	-0.469	-0.469	0.000	0.000	0.000	0.000
300	A	305	GLU	-1	-0.872	-0.932	13.359	0.059	0.059	0.000	0.000	0.000	0.000
301	A	306	TYR	0	0.014	-0.005	15.107	-0.054	-0.054	0.000	0.000	0.000	0.000
302	A	307	ASP	-1	-0.852	-0.910	16.450	0.253	0.253	0.000	0.000	0.000	0.000
303	A	308	ARG	1	0.832	0.916	11.647	0.083	0.083	0.000	0.000	0.000	0.000
304	A	309	GLY	0	-0.048	-0.011	18.113	-0.032	-0.032	0.000	0.000	0.000	0.000
305	A	310	GLU	-1	-0.950	-0.980	16.736	-0.219	-0.219	0.000	0.000	0.000	0.000
306	A	311	HIS	0	-0.039	-0.009	18.004	-0.024	-0.024	0.000	0.000	0.000	0.000
307	A	312	LYS	1	0.959	0.989	16.630	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	313	ARG	1	0.989	0.984	18.599	-0.121	-0.121	0.000	0.000	0.000	0.000
309	A	314	LEU	0	-0.012	0.003	17.705	0.041	0.041	0.000	0.000	0.000	0.000
310	A	315	SER	0	0.007	-0.009	14.328	0.036	0.036	0.000	0.000	0.000	0.000
311	A	316	VAL	0	0.019	0.013	15.467	0.102	0.102	0.000	0.000	0.000	0.000
312	A	317	ALA	0	0.004	0.000	17.689	0.041	0.041	0.000	0.000	0.000	0.000
313	A	318	LEU	0	-0.020	-0.014	15.208	0.019	0.019	0.000	0.000	0.000	0.000
314	A	319	MET	0	-0.024	0.001	13.473	0.070	0.070	0.000	0.000	0.000	0.000
315	A	320	LYS	1	0.852	0.918	14.929	-0.418	-0.418	0.000	0.000	0.000	0.000
316	A	321	TYR	0	-0.051	-0.019	18.059	-0.013	-0.013	0.000	0.000	0.000	0.000
317	A	322	TYR	0	0.000	0.002	11.738	0.054	0.054	0.000	0.000	0.000	0.000
318	A	323	VAL	0	0.013	0.002	13.012	0.028	0.028	0.000	0.000	0.000	0.000
319	A	324	PRO	0	0.059	0.035	15.609	0.028	0.028	0.000	0.000	0.000	0.000
320	A	325	LYS	1	1.008	1.013	19.077	-0.432	-0.432	0.000	0.000	0.000	0.000
321	A	326	ALA	0	0.009	0.006	14.541	-0.015	-0.015	0.000	0.000	0.000	0.000
322	A	327	ALA	0	0.031	-0.006	16.318	0.026	0.026	0.000	0.000	0.000	0.000
323	A	328	THR	0	-0.033	-0.023	17.139	-0.034	-0.034	0.000	0.000	0.000	0.000
324	A	329	GLU	-1	-0.883	-0.934	18.315	0.552	0.552	0.000	0.000	0.000	0.000
325	A	330	VAL	0	0.034	0.027	14.340	-0.033	-0.033	0.000	0.000	0.000	0.000
326	A	331	ALA	0	0.026	0.015	17.663	-0.038	-0.038	0.000	0.000	0.000	0.000
327	A	332	SER	0	0.010	-0.006	20.449	-0.059	-0.059	0.000	0.000	0.000	0.000
328	A	333	ASP	-1	-0.938	-0.968	19.358	0.538	0.538	0.000	0.000	0.000	0.000
329	A	334	ALA	0	-0.030	-0.018	19.738	-0.031	-0.031	0.000	0.000	0.000	0.000
330	A	335	MET	0	-0.040	-0.019	21.430	-0.041	-0.041	0.000	0.000	0.000	0.000
331	A	336	GLN	0	-0.037	-0.012	24.528	-0.027	-0.027	0.000	0.000	0.000	0.000
332	A	337	ILE	0	-0.064	-0.036	20.422	-0.036	-0.036	0.000	0.000	0.000	0.000
333	A	338	LEU	0	-0.059	-0.026	23.982	-0.029	-0.029	0.000	0.000	0.000	0.000
334	A	339	GLY	0	-0.028	0.009	26.670	-0.032	-0.032	0.000	0.000	0.000	0.000
335	A	340	GLY	0	-0.011	-0.010	29.624	0.003	0.003	0.000	0.000	0.000	0.000
336	A	341	ARG	1	0.976	0.959	31.164	-0.280	-0.280	0.000	0.000	0.000	0.000
337	A	342	GLY	0	0.036	-0.001	28.719	0.014	0.014	0.000	0.000	0.000	0.000
338	A	343	TYR	0	0.012	0.015	28.715	0.015	0.015	0.000	0.000	0.000	0.000
339	A	344	ILE	0	-0.057	-0.018	31.389	-0.015	-0.015	0.000	0.000	0.000	0.000
340	A	345	GLN	0	0.054	0.014	31.588	0.008	0.008	0.000	0.000	0.000	0.000
341	A	346	GLU	-1	-0.961	-0.975	31.946	0.273	0.273	0.000	0.000	0.000	0.000
342	A	347	ASN	0	-0.046	-0.015	26.905	0.044	0.044	0.000	0.000	0.000	0.000
343	A	348	ARG	1	0.941	0.974	20.839	-0.665	-0.665	0.000	0.000	0.000	0.000
344	A	349	VAL	0	0.041	0.031	22.431	0.015	0.015	0.000	0.000	0.000	0.000
345	A	350	SER	0	-0.029	-0.020	24.531	0.003	0.003	0.000	0.000	0.000	0.000
346	A	351	SER	0	0.010	-0.003	26.760	-0.013	-0.013	0.000	0.000	0.000	0.000
347	A	352	ILE	0	0.038	0.036	20.380	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	353	TRP	0	-0.038	-0.015	23.144	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	354	GLN	0	-0.039	-0.027	24.178	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	355	ASP	-1	-0.821	-0.916	23.726	0.455	0.455	0.000	0.000	0.000	0.000
351	A	356	CYS	0	-0.051	-0.038	20.210	0.020	0.020	0.000	0.000	0.000	0.000
352	A	357	ARG	1	0.926	0.979	22.329	-0.382	-0.382	0.000	0.000	0.000	0.000
353	A	358	GLY	0	0.016	0.008	25.016	-0.028	-0.028	0.000	0.000	0.000	0.000
354	A	359	TYR	0	-0.007	-0.023	20.603	-0.038	-0.038	0.000	0.000	0.000	0.000
355	A	360	GLN	0	-0.080	-0.048	22.443	0.012	0.012	0.000	0.000	0.000	0.000
356	A	361	PHE	0	-0.043	-0.022	24.177	-0.029	-0.029	0.000	0.000	0.000	0.000
357	A	362	ALA	0	-0.007	0.019	24.826	-0.025	-0.025	0.000	0.000	0.000	0.000
358	A	363	ASP	-1	-0.830	-0.898	23.818	0.422	0.422	0.000	0.000	0.000	0.000
359	A	364	GLY	0	0.008	0.003	24.632	0.007	0.007	0.000	0.000	0.000	0.000
360	A	365	THR	0	0.059	0.019	24.716	0.028	0.028	0.000	0.000	0.000	0.000
361	A	366	ASP	-1	-0.802	-0.909	23.094	0.418	0.418	0.000	0.000	0.000	0.000
362	A	367	GLU	-1	-0.911	-0.972	24.077	0.271	0.271	0.000	0.000	0.000	0.000
363	A	368	VAL	0	-0.009	0.001	26.595	-0.023	-0.023	0.000	0.000	0.000	0.000
364	A	369	MET	0	-0.038	-0.007	21.216	-0.016	-0.016	0.000	0.000	0.000	0.000
365	A	370	VAL	0	-0.015	-0.006	23.548	-0.017	-0.017	0.000	0.000	0.000	0.000
366	A	371	VAL	0	-0.033	-0.011	24.786	-0.024	-0.024	0.000	0.000	0.000	0.000
367	A	372	ILE	0	-0.051	-0.021	23.486	-0.021	-0.021	0.000	0.000	0.000	0.000
368	A	373	ALA	0	0.024	0.001	21.141	-0.017	-0.017	0.000	0.000	0.000	0.000
369	A	374	ALA	0	0.019	0.015	23.011	-0.023	-0.023	0.000	0.000	0.000	0.000
370	A	375	PRO	0	0.007	-0.003	25.061	-0.022	-0.022	0.000	0.000	0.000	0.000
371	A	376	LEU	0	0.041	0.017	22.403	-0.017	-0.017	0.000	0.000	0.000	0.000
372	A	377	ILE	0	0.011	0.014	20.136	-0.023	-0.023	0.000	0.000	0.000	0.000
373	A	378	LEU	0	-0.031	-0.018	22.483	-0.029	-0.029	0.000	0.000	0.000	0.000
374	A	379	GLU	-1	-0.979	-0.986	25.066	0.013	0.013	0.000	0.000	0.000	0.000
375	A	380	GLN	0	-0.012	-0.008	17.267	0.001	0.001	0.000	0.000	0.000	0.000
376	A	381	TYR	0	-0.043	-0.035	18.495	-0.019	-0.019	0.000	0.000	0.000	0.000
377	A	382	LYS	1	0.928	0.981	23.729	0.017	0.017	0.000	0.000	0.000	0.000
378	A	383	ALA	0	-0.062	-0.024	24.072	-0.012	-0.012	0.000	0.000	0.000	0.000
379	A	384	SER	0	-0.030	-0.003	21.861	-0.017	-0.017	0.000	0.000	0.000	0.000

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