FMO DATABASE

FMODB ID: RMRY8

Calculation Name: 6WGQ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-amino-2-hydroxymethyl-propane-1,3-diol | glycerol | formic acid | nickel (ii) ion | chloride ion

Ligand 3-letter code: TRS | GOL | FMT | NI | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6WGQ

Chain ID: A

ChEMBL ID:

UniProt ID: A0A3T3

Base Structure: X-ray

Registration Date: 2025-10-04

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	359
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5921593.20283
FMO2-HF: Nuclear repulsion	5784847.39243
FMO2-HF: Total energy	-136745.8104
FMO2-MP2: Total energy	-137151.281513

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:19:ALA)

Summations of interaction energy for fragment #1(A:19:ALA)

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.
49.24	52.736	0.109	-1.351	-2.254	-0.005

Interaction energy analysis for fragmet #1(A:19:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.894 / q_NPA : 0.937

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	21	PRO	0	0.059	0.021	2.892	3.572	5.613	0.056	-0.862	-1.235	-0.003
4	A	22	GLN	0	0.001	0.015	3.107	-1.213	-0.061	0.054	-0.415	-0.791	-0.002
5	A	23	GLN	0	-0.005	0.001	4.260	0.683	0.986	-0.001	-0.074	-0.228	0.000
6	A	24	ILE	0	0.020	0.010	6.032	5.585	5.585	0.000	0.000	0.000	0.000
7	A	25	ASN	0	-0.028	-0.034	8.164	5.988	5.988	0.000	0.000	0.000	0.000
8	A	26	ASP	-1	-0.833	-0.876	8.581	-23.493	-23.493	0.000	0.000	0.000	0.000
9	A	27	ILE	0	0.022	0.019	10.179	2.729	2.729	0.000	0.000	0.000	0.000
10	A	28	VAL	0	0.006	0.025	12.100	2.409	2.409	0.000	0.000	0.000	0.000
11	A	29	HIS	0	0.042	0.033	13.324	2.092	2.092	0.000	0.000	0.000	0.000
12	A	30	ARG	1	0.832	0.870	11.372	24.261	24.261	0.000	0.000	0.000	0.000
13	A	31	THR	0	-0.042	-0.004	15.789	1.187	1.187	0.000	0.000	0.000	0.000
14	A	32	ILE	0	-0.018	-0.020	17.770	1.107	1.107	0.000	0.000	0.000	0.000
15	A	33	THR	0	0.001	-0.002	18.148	0.985	0.985	0.000	0.000	0.000	0.000
16	A	34	PRO	0	0.047	0.017	19.658	0.796	0.796	0.000	0.000	0.000	0.000
17	A	35	LEU	0	-0.015	0.013	22.153	0.772	0.772	0.000	0.000	0.000	0.000
18	A	36	ILE	0	-0.001	-0.013	22.354	0.729	0.729	0.000	0.000	0.000	0.000
19	A	37	GLU	-1	-0.967	-0.970	24.875	-11.431	-11.431	0.000	0.000	0.000	0.000
20	A	38	GLN	0	0.048	0.029	26.563	0.570	0.570	0.000	0.000	0.000	0.000
21	A	39	GLN	0	-0.013	-0.021	27.956	0.783	0.783	0.000	0.000	0.000	0.000
22	A	40	LYS	1	0.839	0.929	29.657	10.793	10.793	0.000	0.000	0.000	0.000
23	A	41	ILE	0	0.016	0.009	26.418	0.366	0.366	0.000	0.000	0.000	0.000
24	A	42	PRO	0	-0.026	-0.009	28.678	-0.197	-0.197	0.000	0.000	0.000	0.000
25	A	43	GLY	0	0.051	0.031	27.016	-0.164	-0.164	0.000	0.000	0.000	0.000
26	A	44	MET	0	-0.054	-0.025	22.457	0.291	0.291	0.000	0.000	0.000	0.000
27	A	45	ALA	0	0.036	0.016	21.720	-0.397	-0.397	0.000	0.000	0.000	0.000
28	A	46	VAL	0	-0.010	-0.010	17.263	0.392	0.392	0.000	0.000	0.000	0.000
29	A	47	ALA	0	0.001	0.005	16.873	-0.597	-0.597	0.000	0.000	0.000	0.000
30	A	48	VAL	0	0.013	0.009	12.164	0.555	0.555	0.000	0.000	0.000	0.000
31	A	49	ILE	0	-0.045	-0.020	14.377	-0.650	-0.650	0.000	0.000	0.000	0.000
32	A	50	TYR	0	0.028	-0.003	6.894	-1.510	-1.510	0.000	0.000	0.000	0.000
33	A	51	GLN	0	0.013	0.007	8.621	-3.018	-3.018	0.000	0.000	0.000	0.000
34	A	52	GLY	0	0.093	0.074	12.785	-0.042	-0.042	0.000	0.000	0.000	0.000
35	A	53	LYS	1	0.904	0.954	10.161	27.670	27.670	0.000	0.000	0.000	0.000
36	A	54	PRO	0	-0.020	-0.012	13.169	-1.077	-1.077	0.000	0.000	0.000	0.000
37	A	55	TYR	0	-0.039	-0.018	8.198	-3.207	-3.207	0.000	0.000	0.000	0.000
38	A	56	TYR	0	0.012	0.003	13.039	0.998	0.998	0.000	0.000	0.000	0.000
39	A	57	PHE	0	0.027	0.018	11.269	-0.865	-0.865	0.000	0.000	0.000	0.000
40	A	58	THR	0	-0.048	-0.029	17.069	0.668	0.668	0.000	0.000	0.000	0.000
41	A	59	TRP	0	0.041	0.016	17.350	-0.261	-0.261	0.000	0.000	0.000	0.000
42	A	60	GLY	0	0.028	0.017	22.941	0.397	0.397	0.000	0.000	0.000	0.000
43	A	61	TYR	0	-0.039	-0.031	26.620	-0.072	-0.072	0.000	0.000	0.000	0.000
44	A	62	ALA	0	0.032	0.016	29.324	0.077	0.077	0.000	0.000	0.000	0.000
45	A	63	ASP	-1	-0.806	-0.899	30.811	-8.372	-8.372	0.000	0.000	0.000	0.000
46	A	64	ILE	0	0.009	-0.005	33.402	-0.118	-0.118	0.000	0.000	0.000	0.000
47	A	65	ALA	0	-0.032	-0.011	34.901	0.035	0.035	0.000	0.000	0.000	0.000
48	A	66	LYS	1	0.881	0.917	35.891	8.577	8.577	0.000	0.000	0.000	0.000
49	A	67	LYS	1	0.917	0.979	32.801	9.164	9.164	0.000	0.000	0.000	0.000
50	A	68	GLN	0	0.022	0.021	31.559	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	69	PRO	0	0.033	0.007	25.977	0.014	0.014	0.000	0.000	0.000	0.000
52	A	70	VAL	0	-0.035	-0.009	24.127	0.229	0.229	0.000	0.000	0.000	0.000
53	A	71	THR	0	-0.017	-0.016	23.472	-0.564	-0.564	0.000	0.000	0.000	0.000
54	A	72	GLN	0	-0.001	-0.037	18.164	-0.572	-0.572	0.000	0.000	0.000	0.000
55	A	73	GLN	0	-0.026	-0.013	22.584	0.606	0.606	0.000	0.000	0.000	0.000
56	A	74	THR	0	-0.032	0.006	25.994	0.402	0.402	0.000	0.000	0.000	0.000
57	A	75	LEU	0	-0.023	-0.008	27.399	-0.310	-0.310	0.000	0.000	0.000	0.000
58	A	76	PHE	0	-0.005	-0.019	26.008	0.228	0.228	0.000	0.000	0.000	0.000
59	A	77	GLU	-1	-0.740	-0.828	30.332	-8.726	-8.726	0.000	0.000	0.000	0.000
60	A	78	LEU	0	0.022	0.006	28.916	-0.266	-0.266	0.000	0.000	0.000	0.000
61	A	79	GLY	0	0.074	0.040	31.927	-0.071	-0.071	0.000	0.000	0.000	0.000
62	A	80	SER	0	-0.023	-0.015	34.680	0.112	0.112	0.000	0.000	0.000	0.000
63	A	81	VAL	0	0.039	0.032	28.594	0.038	0.038	0.000	0.000	0.000	0.000
64	A	82	SER	0	-0.007	-0.004	31.797	-0.136	-0.136	0.000	0.000	0.000	0.000
65	A	83	LYS	1	0.823	0.904	34.382	8.680	8.680	0.000	0.000	0.000	0.000
66	A	84	THR	0	-0.029	-0.007	29.804	0.082	0.082	0.000	0.000	0.000	0.000
67	A	85	PHE	0	0.028	0.003	29.123	0.061	0.061	0.000	0.000	0.000	0.000
68	A	86	THR	0	-0.020	-0.029	33.804	0.090	0.090	0.000	0.000	0.000	0.000
69	A	87	GLY	0	-0.013	-0.004	36.013	0.227	0.227	0.000	0.000	0.000	0.000
70	A	88	VAL	0	-0.008	0.006	31.392	0.151	0.151	0.000	0.000	0.000	0.000
71	A	89	LEU	0	-0.005	0.001	34.852	0.105	0.105	0.000	0.000	0.000	0.000
72	A	90	GLY	0	0.008	-0.001	37.724	0.213	0.213	0.000	0.000	0.000	0.000
73	A	91	GLY	0	0.007	-0.002	36.859	0.167	0.167	0.000	0.000	0.000	0.000
74	A	92	ASP	-1	-0.772	-0.869	36.883	-8.237	-8.237	0.000	0.000	0.000	0.000
75	A	93	ALA	0	0.034	0.020	38.493	0.143	0.143	0.000	0.000	0.000	0.000
76	A	94	ILE	0	-0.058	-0.035	40.003	0.185	0.185	0.000	0.000	0.000	0.000
77	A	95	ALA	0	-0.043	-0.012	38.511	0.136	0.136	0.000	0.000	0.000	0.000
78	A	96	ARG	1	0.809	0.891	39.223	8.000	8.000	0.000	0.000	0.000	0.000
79	A	97	GLY	0	-0.017	0.005	43.332	0.165	0.165	0.000	0.000	0.000	0.000
80	A	98	GLU	-1	-0.805	-0.869	44.656	-7.117	-7.117	0.000	0.000	0.000	0.000
81	A	99	ILE	0	-0.025	-0.004	43.255	0.139	0.139	0.000	0.000	0.000	0.000
82	A	100	LYS	1	0.894	0.949	45.740	6.323	6.323	0.000	0.000	0.000	0.000
83	A	101	LEU	0	0.057	0.021	40.651	0.106	0.106	0.000	0.000	0.000	0.000
84	A	102	SER	0	-0.024	-0.017	45.366	0.051	0.051	0.000	0.000	0.000	0.000
85	A	103	ASP	-1	-0.761	-0.854	48.504	-6.250	-6.250	0.000	0.000	0.000	0.000
86	A	104	PRO	0	0.017	-0.003	50.279	-0.116	-0.116	0.000	0.000	0.000	0.000
87	A	105	ALA	0	0.020	0.002	50.544	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	106	THR	0	0.034	0.008	51.769	-0.054	-0.054	0.000	0.000	0.000	0.000
89	A	107	LYS	1	0.837	0.932	52.026	6.258	6.258	0.000	0.000	0.000	0.000
90	A	108	TYR	0	-0.027	-0.047	50.342	0.026	0.026	0.000	0.000	0.000	0.000
91	A	109	TRP	0	-0.047	-0.028	52.919	-0.105	-0.105	0.000	0.000	0.000	0.000
92	A	110	PRO	0	0.052	0.027	55.584	0.018	0.018	0.000	0.000	0.000	0.000
93	A	111	GLU	-1	-0.861	-0.931	59.032	-5.439	-5.439	0.000	0.000	0.000	0.000
94	A	112	LEU	0	-0.101	-0.030	54.418	0.053	0.053	0.000	0.000	0.000	0.000
95	A	113	THR	0	0.007	-0.017	58.577	0.007	0.007	0.000	0.000	0.000	0.000
96	A	114	ALA	0	-0.044	0.000	60.081	0.075	0.075	0.000	0.000	0.000	0.000
97	A	115	LYS	1	0.988	0.975	60.058	4.890	4.890	0.000	0.000	0.000	0.000
98	A	116	GLN	0	-0.008	-0.019	57.418	0.063	0.063	0.000	0.000	0.000	0.000
99	A	117	TRP	0	0.024	-0.008	51.509	-0.196	-0.196	0.000	0.000	0.000	0.000
100	A	118	ASN	0	-0.064	-0.019	55.704	-0.094	-0.094	0.000	0.000	0.000	0.000
101	A	119	GLY	0	0.001	-0.002	54.673	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	120	ILE	0	-0.033	0.001	50.385	-0.149	-0.149	0.000	0.000	0.000	0.000
103	A	121	THR	0	-0.032	-0.037	48.236	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	122	LEU	0	0.031	0.009	45.754	-0.094	-0.094	0.000	0.000	0.000	0.000
105	A	123	LEU	0	0.019	0.012	41.658	-0.173	-0.173	0.000	0.000	0.000	0.000
106	A	124	HIS	0	0.009	0.044	43.598	-0.143	-0.143	0.000	0.000	0.000	0.000
107	A	125	LEU	0	-0.008	0.010	45.191	-0.073	-0.073	0.000	0.000	0.000	0.000
108	A	126	ALA	0	0.014	0.013	40.558	-0.126	-0.126	0.000	0.000	0.000	0.000
109	A	127	THR	0	-0.053	-0.040	39.277	-0.194	-0.194	0.000	0.000	0.000	0.000
110	A	128	TYR	0	0.014	-0.001	36.474	-0.058	-0.058	0.000	0.000	0.000	0.000
111	A	129	THR	0	0.019	0.013	42.682	0.147	0.147	0.000	0.000	0.000	0.000
112	A	130	ALA	0	-0.021	-0.011	45.265	0.151	0.151	0.000	0.000	0.000	0.000
113	A	131	GLY	0	0.083	0.046	48.342	0.132	0.132	0.000	0.000	0.000	0.000
114	A	132	GLY	0	0.007	-0.006	48.747	0.112	0.112	0.000	0.000	0.000	0.000
115	A	133	LEU	0	-0.004	0.019	47.670	0.081	0.081	0.000	0.000	0.000	0.000
116	A	134	PRO	0	0.026	0.023	47.330	-0.142	-0.142	0.000	0.000	0.000	0.000
117	A	135	LEU	0	0.032	0.019	41.190	-0.081	-0.081	0.000	0.000	0.000	0.000
118	A	136	GLN	0	0.034	0.013	42.267	-0.201	-0.201	0.000	0.000	0.000	0.000
119	A	137	VAL	0	0.011	0.008	46.313	0.113	0.113	0.000	0.000	0.000	0.000
120	A	138	PRO	0	-0.006	0.007	49.155	-0.080	-0.080	0.000	0.000	0.000	0.000
121	A	139	ASP	-1	-0.870	-0.930	50.221	-6.310	-6.310	0.000	0.000	0.000	0.000
122	A	140	GLU	-1	-0.907	-0.974	51.923	-5.865	-5.865	0.000	0.000	0.000	0.000
123	A	141	VAL	0	-0.078	-0.031	52.815	0.085	0.085	0.000	0.000	0.000	0.000
124	A	142	LYS	1	0.878	0.937	52.571	5.999	5.999	0.000	0.000	0.000	0.000
125	A	143	SER	0	0.009	-0.001	53.216	-0.053	-0.053	0.000	0.000	0.000	0.000
126	A	144	SER	0	0.036	0.003	54.486	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	145	SER	0	0.048	0.011	55.407	0.009	0.009	0.000	0.000	0.000	0.000
128	A	146	ASP	-1	-0.787	-0.854	55.984	-5.580	-5.580	0.000	0.000	0.000	0.000
129	A	147	LEU	0	0.012	0.008	50.626	0.000	0.000	0.000	0.000	0.000	0.000
130	A	148	LEU	0	0.001	0.010	54.600	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	149	ARG	1	0.869	0.925	57.328	5.481	5.481	0.000	0.000	0.000	0.000
132	A	150	PHE	0	0.011	0.001	50.972	0.023	0.023	0.000	0.000	0.000	0.000
133	A	151	TYR	0	-0.024	-0.047	48.895	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	152	GLN	0	0.035	0.025	55.650	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	153	ASN	0	0.013	0.002	59.146	0.107	0.107	0.000	0.000	0.000	0.000
136	A	154	TRP	0	-0.023	-0.002	51.741	0.041	0.041	0.000	0.000	0.000	0.000
137	A	155	GLN	0	-0.024	-0.015	56.661	0.050	0.050	0.000	0.000	0.000	0.000
138	A	156	PRO	0	-0.034	-0.001	53.496	-0.072	-0.072	0.000	0.000	0.000	0.000
139	A	157	ALA	0	0.005	0.007	52.162	0.106	0.106	0.000	0.000	0.000	0.000
140	A	158	TRP	0	-0.032	-0.025	48.164	-0.034	-0.034	0.000	0.000	0.000	0.000
141	A	159	ALA	0	0.046	0.029	52.932	0.002	0.002	0.000	0.000	0.000	0.000
142	A	160	PRO	0	0.029	0.027	50.123	-0.142	-0.142	0.000	0.000	0.000	0.000
143	A	161	GLY	0	-0.033	-0.038	46.784	0.041	0.041	0.000	0.000	0.000	0.000
144	A	162	THR	0	-0.056	-0.039	47.399	-0.036	-0.036	0.000	0.000	0.000	0.000
145	A	163	GLN	0	0.009	-0.008	45.714	-0.156	-0.156	0.000	0.000	0.000	0.000
146	A	164	ARG	1	0.851	0.939	35.670	8.659	8.659	0.000	0.000	0.000	0.000
147	A	165	LEU	0	0.004	-0.008	43.266	0.017	0.017	0.000	0.000	0.000	0.000
148	A	166	TYR	0	-0.007	0.009	36.432	-0.069	-0.069	0.000	0.000	0.000	0.000
149	A	167	ALA	0	0.019	0.011	41.254	0.063	0.063	0.000	0.000	0.000	0.000
150	A	168	ASN	0	0.018	-0.009	40.701	-0.250	-0.250	0.000	0.000	0.000	0.000
151	A	169	SER	0	-0.006	-0.016	43.099	0.035	0.035	0.000	0.000	0.000	0.000
152	A	170	SER	0	-0.003	0.008	44.113	0.195	0.195	0.000	0.000	0.000	0.000
153	A	171	ILE	0	0.015	-0.005	38.276	0.040	0.040	0.000	0.000	0.000	0.000
154	A	172	GLY	0	0.058	0.020	42.594	-0.067	-0.067	0.000	0.000	0.000	0.000
155	A	173	LEU	0	0.010	0.014	44.021	0.045	0.045	0.000	0.000	0.000	0.000
156	A	174	PHE	0	-0.012	-0.008	40.005	0.058	0.058	0.000	0.000	0.000	0.000
157	A	175	GLY	0	0.047	0.016	42.611	0.011	0.011	0.000	0.000	0.000	0.000
158	A	176	ALA	0	0.029	0.013	43.245	0.053	0.053	0.000	0.000	0.000	0.000
159	A	177	LEU	0	-0.059	-0.024	46.645	0.168	0.168	0.000	0.000	0.000	0.000
160	A	178	ALA	0	-0.006	-0.005	43.334	0.075	0.075	0.000	0.000	0.000	0.000
161	A	179	VAL	0	0.026	0.014	43.045	-0.024	-0.024	0.000	0.000	0.000	0.000
162	A	180	LYS	1	0.885	0.961	45.641	6.567	6.567	0.000	0.000	0.000	0.000
163	A	181	PRO	0	-0.004	-0.009	47.656	0.110	0.110	0.000	0.000	0.000	0.000
164	A	182	SER	0	-0.042	-0.026	45.875	0.025	0.025	0.000	0.000	0.000	0.000
165	A	183	GLY	0	0.004	0.008	47.904	0.013	0.013	0.000	0.000	0.000	0.000
166	A	184	LEU	0	-0.053	-0.011	43.825	0.028	0.028	0.000	0.000	0.000	0.000
167	A	185	SER	0	-0.012	-0.025	46.222	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	186	PHE	0	0.053	0.011	39.326	-0.134	-0.134	0.000	0.000	0.000	0.000
169	A	187	GLU	-1	-0.810	-0.901	40.495	-8.030	-8.030	0.000	0.000	0.000	0.000
170	A	188	GLN	0	0.073	0.052	40.626	-0.141	-0.141	0.000	0.000	0.000	0.000
171	A	189	ALA	0	0.023	0.032	41.361	-0.138	-0.138	0.000	0.000	0.000	0.000
172	A	190	MET	0	0.025	0.023	36.190	-0.264	-0.264	0.000	0.000	0.000	0.000
173	A	191	GLN	0	-0.034	-0.019	36.500	-0.210	-0.210	0.000	0.000	0.000	0.000
174	A	192	THR	0	-0.024	-0.033	36.620	-0.211	-0.211	0.000	0.000	0.000	0.000
175	A	193	ARG	1	0.752	0.847	37.510	7.561	7.561	0.000	0.000	0.000	0.000
176	A	194	VAL	0	0.020	0.007	32.188	-0.189	-0.189	0.000	0.000	0.000	0.000
177	A	195	PHE	0	-0.025	-0.023	32.061	-0.302	-0.302	0.000	0.000	0.000	0.000
178	A	196	GLN	0	0.043	0.024	31.786	-0.225	-0.225	0.000	0.000	0.000	0.000
179	A	197	PRO	0	0.012	0.016	32.571	-0.257	-0.257	0.000	0.000	0.000	0.000
180	A	198	LEU	0	0.002	0.003	27.930	-0.271	-0.271	0.000	0.000	0.000	0.000
181	A	199	LYS	1	0.853	0.925	27.388	10.106	10.106	0.000	0.000	0.000	0.000
182	A	200	LEU	0	-0.052	-0.005	26.601	-0.368	-0.368	0.000	0.000	0.000	0.000
183	A	201	ASN	0	-0.002	-0.017	29.213	0.532	0.532	0.000	0.000	0.000	0.000
184	A	202	HIS	1	0.837	0.914	28.106	10.976	10.976	0.000	0.000	0.000	0.000
185	A	203	THR	0	0.015	0.008	29.518	-0.252	-0.252	0.000	0.000	0.000	0.000
186	A	204	TRP	0	0.012	0.001	31.883	0.317	0.317	0.000	0.000	0.000	0.000
187	A	205	ILE	0	0.029	0.023	35.432	-0.112	-0.112	0.000	0.000	0.000	0.000
188	A	206	ASN	0	-0.040	-0.038	38.398	0.039	0.039	0.000	0.000	0.000	0.000
189	A	207	VAL	0	-0.022	-0.010	35.983	-0.154	-0.154	0.000	0.000	0.000	0.000
190	A	208	PRO	0	0.031	0.022	36.710	0.231	0.231	0.000	0.000	0.000	0.000
191	A	209	PRO	0	0.082	0.035	38.484	-0.200	-0.200	0.000	0.000	0.000	0.000
192	A	210	PRO	0	-0.029	-0.016	37.737	-0.088	-0.088	0.000	0.000	0.000	0.000
193	A	211	GLU	-1	-0.866	-0.940	32.861	-9.943	-9.943	0.000	0.000	0.000	0.000
194	A	212	GLU	-1	-0.917	-0.962	34.583	-8.211	-8.211	0.000	0.000	0.000	0.000
195	A	213	LYS	1	0.888	0.962	32.545	9.580	9.580	0.000	0.000	0.000	0.000
196	A	214	ASN	0	-0.020	-0.016	30.115	-0.088	-0.088	0.000	0.000	0.000	0.000
197	A	215	TYR	0	-0.063	-0.055	31.357	-0.309	-0.309	0.000	0.000	0.000	0.000
198	A	216	ALA	0	0.030	0.026	30.824	0.217	0.217	0.000	0.000	0.000	0.000
199	A	217	TRP	0	-0.051	-0.004	32.977	0.239	0.239	0.000	0.000	0.000	0.000
200	A	218	GLY	0	0.033	0.016	33.998	-0.358	-0.358	0.000	0.000	0.000	0.000
201	A	219	TYR	0	-0.001	-0.013	33.966	0.250	0.250	0.000	0.000	0.000	0.000
202	A	220	ARG	1	0.955	0.972	36.198	7.606	7.606	0.000	0.000	0.000	0.000
203	A	221	GLU	-1	-0.905	-0.958	39.033	-7.214	-7.214	0.000	0.000	0.000	0.000
204	A	222	GLY	0	0.014	0.004	38.691	0.165	0.165	0.000	0.000	0.000	0.000
205	A	223	LYS	1	0.881	0.952	39.696	7.318	7.318	0.000	0.000	0.000	0.000
206	A	224	ALA	0	0.015	0.014	38.943	-0.192	-0.192	0.000	0.000	0.000	0.000
207	A	225	VAL	0	-0.040	-0.021	38.562	0.233	0.233	0.000	0.000	0.000	0.000
208	A	226	HIS	1	0.878	0.927	36.337	8.309	8.309	0.000	0.000	0.000	0.000
209	A	227	VAL	0	-0.047	-0.028	38.517	0.186	0.186	0.000	0.000	0.000	0.000
210	A	228	SER	0	-0.006	-0.002	40.288	0.070	0.070	0.000	0.000	0.000	0.000
211	A	229	PRO	0	0.017	0.003	43.871	-0.082	-0.082	0.000	0.000	0.000	0.000
212	A	230	GLY	0	-0.024	-0.011	45.667	0.124	0.124	0.000	0.000	0.000	0.000
213	A	231	ALA	0	0.010	0.008	46.770	-0.046	-0.046	0.000	0.000	0.000	0.000
214	A	232	LEU	0	-0.036	-0.018	45.507	-0.056	-0.056	0.000	0.000	0.000	0.000
215	A	233	ASP	-1	-0.798	-0.883	42.584	-7.610	-7.610	0.000	0.000	0.000	0.000
216	A	234	ALA	0	-0.015	-0.016	40.625	-0.287	-0.287	0.000	0.000	0.000	0.000
217	A	235	GLU	-1	-0.883	-0.935	39.693	-7.614	-7.614	0.000	0.000	0.000	0.000
218	A	236	ALA	0	0.000	0.015	39.907	-0.192	-0.192	0.000	0.000	0.000	0.000
219	A	237	TYR	0	-0.109	-0.067	37.303	-0.245	-0.245	0.000	0.000	0.000	0.000
220	A	238	GLY	0	0.063	0.038	37.341	-0.161	-0.161	0.000	0.000	0.000	0.000
221	A	239	VAL	0	0.015	0.019	32.833	0.051	0.051	0.000	0.000	0.000	0.000
222	A	240	LYS	1	0.812	0.904	32.754	8.391	8.391	0.000	0.000	0.000	0.000
223	A	241	SER	0	0.010	-0.008	28.414	-0.109	-0.109	0.000	0.000	0.000	0.000
224	A	242	THR	0	0.045	0.037	25.558	-0.064	-0.064	0.000	0.000	0.000	0.000
225	A	243	ILE	0	-0.017	-0.010	20.600	-0.036	-0.036	0.000	0.000	0.000	0.000
226	A	244	GLU	-1	-0.830	-0.911	20.584	-14.858	-14.858	0.000	0.000	0.000	0.000
227	A	245	ASP	-1	-0.773	-0.865	22.180	-11.892	-11.892	0.000	0.000	0.000	0.000
228	A	246	MET	0	0.000	-0.007	24.183	0.162	0.162	0.000	0.000	0.000	0.000
229	A	247	ALA	0	0.000	0.003	18.975	-0.186	-0.186	0.000	0.000	0.000	0.000
230	A	248	ARG	1	0.939	0.977	21.032	13.037	13.037	0.000	0.000	0.000	0.000
231	A	249	TRP	0	0.011	0.011	22.764	0.213	0.213	0.000	0.000	0.000	0.000
232	A	250	VAL	0	0.013	0.006	20.072	0.272	0.272	0.000	0.000	0.000	0.000
233	A	251	GLN	0	-0.049	-0.043	17.626	0.626	0.626	0.000	0.000	0.000	0.000
234	A	252	SER	0	-0.038	-0.026	21.253	0.297	0.297	0.000	0.000	0.000	0.000
235	A	253	ASN	0	-0.006	-0.014	24.569	0.814	0.814	0.000	0.000	0.000	0.000
236	A	254	LEU	0	-0.011	0.022	18.554	0.060	0.060	0.000	0.000	0.000	0.000
237	A	255	PRO	0	-0.011	-0.023	21.581	0.233	0.233	0.000	0.000	0.000	0.000
238	A	256	PRO	0	-0.035	-0.013	19.638	0.538	0.538	0.000	0.000	0.000	0.000
239	A	257	LEU	0	-0.020	0.019	22.848	0.052	0.052	0.000	0.000	0.000	0.000
240	A	258	ASP	-1	-0.836	-0.912	25.358	-10.150	-10.150	0.000	0.000	0.000	0.000
241	A	259	ILE	0	-0.020	-0.010	27.644	-0.181	-0.181	0.000	0.000	0.000	0.000
242	A	260	ASN	0	0.032	0.012	30.177	0.295	0.295	0.000	0.000	0.000	0.000
243	A	261	GLU	-1	-0.874	-0.943	32.842	-9.418	-9.418	0.000	0.000	0.000	0.000
244	A	262	LYS	1	0.816	0.899	31.586	9.925	9.925	0.000	0.000	0.000	0.000
245	A	263	THR	0	-0.005	-0.011	35.240	-0.091	-0.091	0.000	0.000	0.000	0.000
246	A	264	LEU	0	0.024	0.017	32.109	-0.033	-0.033	0.000	0.000	0.000	0.000
247	A	265	GLN	0	-0.006	-0.001	29.678	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	266	GLN	0	0.031	0.012	31.584	-0.215	-0.215	0.000	0.000	0.000	0.000
249	A	267	GLY	0	0.010	-0.003	34.226	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	268	ILE	0	-0.015	-0.017	28.229	0.061	0.061	0.000	0.000	0.000	0.000
251	A	269	GLN	0	-0.026	-0.015	28.322	-0.301	-0.301	0.000	0.000	0.000	0.000
252	A	270	LEU	0	-0.030	-0.013	31.566	0.090	0.090	0.000	0.000	0.000	0.000
253	A	271	ALA	0	0.011	0.009	32.236	0.211	0.211	0.000	0.000	0.000	0.000
254	A	272	GLN	0	0.010	-0.016	26.383	-0.175	-0.175	0.000	0.000	0.000	0.000
255	A	273	SER	0	0.004	0.008	31.165	-0.168	-0.168	0.000	0.000	0.000	0.000
256	A	274	ARG	1	0.775	0.868	28.786	10.373	10.373	0.000	0.000	0.000	0.000
257	A	275	TYR	0	-0.030	-0.042	35.241	0.365	0.365	0.000	0.000	0.000	0.000
258	A	276	TRP	0	-0.033	-0.026	38.149	0.331	0.331	0.000	0.000	0.000	0.000
259	A	277	GLN	0	0.016	0.002	36.091	-0.124	-0.124	0.000	0.000	0.000	0.000
260	A	278	THR	0	-0.049	-0.044	37.063	0.276	0.276	0.000	0.000	0.000	0.000
261	A	279	GLY	0	0.031	0.022	36.442	-0.199	-0.199	0.000	0.000	0.000	0.000
262	A	280	ASP	-1	-0.835	-0.896	30.935	-9.795	-9.795	0.000	0.000	0.000	0.000
263	A	281	MET	0	-0.051	0.000	31.785	-0.218	-0.218	0.000	0.000	0.000	0.000
264	A	282	TYR	0	-0.019	-0.050	31.435	0.567	0.567	0.000	0.000	0.000	0.000
265	A	283	GLN	0	-0.033	-0.011	33.525	-0.152	-0.152	0.000	0.000	0.000	0.000
266	A	284	GLY	0	0.079	0.042	33.778	0.136	0.136	0.000	0.000	0.000	0.000
267	A	285	LEU	0	-0.041	-0.010	34.804	0.264	0.264	0.000	0.000	0.000	0.000
268	A	286	GLY	0	0.035	0.018	34.573	-0.223	-0.223	0.000	0.000	0.000	0.000
269	A	287	TRP	0	-0.052	-0.039	26.516	-0.154	-0.154	0.000	0.000	0.000	0.000
270	A	288	GLU	-1	-0.886	-0.944	30.525	-9.159	-9.159	0.000	0.000	0.000	0.000
271	A	289	MET	0	-0.019	-0.007	28.679	-0.444	-0.444	0.000	0.000	0.000	0.000
272	A	290	LEU	0	0.019	0.014	27.382	0.377	0.377	0.000	0.000	0.000	0.000
273	A	291	ASP	-1	-0.751	-0.837	27.328	-10.612	-10.612	0.000	0.000	0.000	0.000
274	A	292	TRP	0	-0.036	-0.015	17.512	-0.070	-0.070	0.000	0.000	0.000	0.000
275	A	293	PRO	0	0.006	-0.007	20.928	0.073	0.073	0.000	0.000	0.000	0.000
276	A	294	VAL	0	0.012	0.013	22.308	0.523	0.523	0.000	0.000	0.000	0.000
277	A	295	ASN	0	0.035	0.012	23.637	-0.550	-0.550	0.000	0.000	0.000	0.000
278	A	296	PRO	0	0.055	0.021	22.422	0.202	0.202	0.000	0.000	0.000	0.000
279	A	297	ASP	-1	-0.855	-0.941	24.522	-11.050	-11.050	0.000	0.000	0.000	0.000
280	A	298	SER	0	-0.097	-0.063	27.880	0.460	0.460	0.000	0.000	0.000	0.000
281	A	299	ILE	0	0.010	0.003	23.389	0.280	0.280	0.000	0.000	0.000	0.000
282	A	300	ILE	0	-0.010	-0.002	23.918	0.141	0.141	0.000	0.000	0.000	0.000
283	A	301	ASN	0	0.003	-0.005	28.014	0.318	0.318	0.000	0.000	0.000	0.000
284	A	302	GLY	0	0.001	0.003	31.440	0.330	0.330	0.000	0.000	0.000	0.000
285	A	303	SER	0	-0.052	-0.029	29.772	0.162	0.162	0.000	0.000	0.000	0.000
286	A	304	ASP	-1	-0.805	-0.894	31.851	-8.674	-8.674	0.000	0.000	0.000	0.000
287	A	305	ASN	0	0.036	0.005	34.382	0.018	0.018	0.000	0.000	0.000	0.000
288	A	306	LYS	1	0.863	0.930	36.672	8.714	8.714	0.000	0.000	0.000	0.000
289	A	307	ILE	0	-0.072	-0.037	35.604	0.240	0.240	0.000	0.000	0.000	0.000
290	A	308	ALA	0	0.023	0.010	34.731	0.134	0.134	0.000	0.000	0.000	0.000
291	A	309	LEU	0	-0.063	-0.036	36.737	0.046	0.046	0.000	0.000	0.000	0.000
292	A	310	ALA	0	-0.031	0.000	40.117	0.239	0.239	0.000	0.000	0.000	0.000
293	A	311	ALA	0	0.013	0.014	41.939	-0.089	-0.089	0.000	0.000	0.000	0.000
294	A	312	ARG	1	0.896	0.948	39.665	7.701	7.701	0.000	0.000	0.000	0.000
295	A	313	PRO	0	0.057	0.042	43.049	0.020	0.020	0.000	0.000	0.000	0.000
296	A	314	VAL	0	-0.020	0.001	41.007	-0.233	-0.233	0.000	0.000	0.000	0.000
297	A	315	LYS	1	0.902	0.969	39.520	8.080	8.080	0.000	0.000	0.000	0.000
298	A	316	ALA	0	-0.009	-0.012	41.420	-0.196	-0.196	0.000	0.000	0.000	0.000
299	A	317	ILE	0	-0.061	-0.018	37.079	0.020	0.020	0.000	0.000	0.000	0.000
300	A	318	LYS	1	0.919	0.976	41.278	6.773	6.773	0.000	0.000	0.000	0.000
301	A	319	PRO	0	0.062	0.022	41.148	0.128	0.128	0.000	0.000	0.000	0.000
302	A	320	PRO	0	0.021	-0.003	38.715	-0.064	-0.064	0.000	0.000	0.000	0.000
303	A	321	THR	0	-0.018	0.004	33.761	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	322	PRO	0	0.039	0.013	33.256	-0.120	-0.120	0.000	0.000	0.000	0.000
305	A	323	ALA	0	0.019	0.013	28.945	-0.088	-0.088	0.000	0.000	0.000	0.000
306	A	324	VAL	0	-0.005	0.011	27.712	-0.167	-0.167	0.000	0.000	0.000	0.000
307	A	325	ARG	1	0.972	1.010	21.784	13.107	13.107	0.000	0.000	0.000	0.000
308	A	326	ALA	0	0.052	0.035	23.273	-0.542	-0.542	0.000	0.000	0.000	0.000
309	A	327	SER	0	0.004	-0.023	24.140	0.647	0.647	0.000	0.000	0.000	0.000
310	A	328	TRP	0	-0.016	-0.011	19.365	-0.909	-0.909	0.000	0.000	0.000	0.000
311	A	329	VAL	0	0.000	0.002	23.941	0.723	0.723	0.000	0.000	0.000	0.000
312	A	330	HIS	0	0.010	0.021	24.584	-0.887	-0.887	0.000	0.000	0.000	0.000
313	A	331	LYS	1	0.838	0.914	26.621	10.210	10.210	0.000	0.000	0.000	0.000
314	A	332	THR	0	0.010	0.021	28.208	-0.330	-0.330	0.000	0.000	0.000	0.000
315	A	333	GLY	0	0.004	-0.007	30.288	0.341	0.341	0.000	0.000	0.000	0.000
316	A	334	ALA	0	-0.019	-0.003	31.617	-0.213	-0.213	0.000	0.000	0.000	0.000
317	A	335	THR	0	0.019	-0.008	34.257	0.200	0.200	0.000	0.000	0.000	0.000
318	A	336	GLY	0	-0.005	-0.009	37.098	-0.021	-0.021	0.000	0.000	0.000	0.000
319	A	337	GLY	0	0.011	-0.007	36.523	0.090	0.090	0.000	0.000	0.000	0.000
320	A	338	PHE	0	-0.012	0.016	30.973	-0.224	-0.224	0.000	0.000	0.000	0.000
321	A	339	GLY	0	0.004	-0.003	30.442	0.294	0.294	0.000	0.000	0.000	0.000
322	A	340	SER	0	-0.042	-0.014	27.558	-0.537	-0.537	0.000	0.000	0.000	0.000
323	A	341	TYR	0	-0.019	-0.048	22.945	0.302	0.302	0.000	0.000	0.000	0.000
324	A	342	VAL	0	-0.001	0.010	23.260	-0.474	-0.474	0.000	0.000	0.000	0.000
325	A	343	ALA	0	0.023	0.011	21.590	0.594	0.594	0.000	0.000	0.000	0.000
326	A	344	PHE	0	0.003	-0.008	19.918	-0.912	-0.912	0.000	0.000	0.000	0.000
327	A	345	ILE	0	0.038	0.030	17.606	0.749	0.749	0.000	0.000	0.000	0.000
328	A	346	PRO	0	-0.028	-0.017	19.112	-0.777	-0.777	0.000	0.000	0.000	0.000
329	A	347	GLU	-1	-0.930	-0.972	19.254	-14.326	-14.326	0.000	0.000	0.000	0.000
330	A	348	LYS	1	0.823	0.893	14.021	19.140	19.140	0.000	0.000	0.000	0.000
331	A	349	GLU	-1	-0.913	-0.952	14.690	-20.391	-20.391	0.000	0.000	0.000	0.000
332	A	350	LEU	0	-0.008	0.008	12.545	-1.114	-1.114	0.000	0.000	0.000	0.000
333	A	351	GLY	0	0.026	-0.007	15.724	1.513	1.513	0.000	0.000	0.000	0.000
334	A	352	ILE	0	-0.037	-0.011	16.569	-1.224	-1.224	0.000	0.000	0.000	0.000
335	A	353	VAL	0	0.013	0.012	18.721	1.064	1.064	0.000	0.000	0.000	0.000
336	A	354	MET	0	-0.023	-0.009	20.533	-0.690	-0.690	0.000	0.000	0.000	0.000
337	A	355	LEU	0	0.026	0.009	22.880	0.688	0.688	0.000	0.000	0.000	0.000
338	A	356	ALA	0	0.050	0.033	25.560	-0.278	-0.278	0.000	0.000	0.000	0.000
339	A	357	ASN	0	-0.012	-0.016	27.786	0.171	0.171	0.000	0.000	0.000	0.000
340	A	358	LYS	1	0.924	0.941	30.926	9.993	9.993	0.000	0.000	0.000	0.000
341	A	359	ASN	0	-0.061	-0.012	31.336	-0.510	-0.510	0.000	0.000	0.000	0.000
342	A	360	TYR	0	0.043	0.022	25.716	0.156	0.156	0.000	0.000	0.000	0.000
343	A	361	PRO	0	0.046	0.015	31.614	-0.097	-0.097	0.000	0.000	0.000	0.000
344	A	362	ASN	0	0.007	-0.010	29.872	-0.496	-0.496	0.000	0.000	0.000	0.000
345	A	363	PRO	0	0.040	0.026	28.232	-0.420	-0.420	0.000	0.000	0.000	0.000
346	A	364	ALA	0	0.021	0.015	26.430	-0.395	-0.395	0.000	0.000	0.000	0.000
347	A	365	ARG	1	0.772	0.883	24.654	10.125	10.125	0.000	0.000	0.000	0.000
348	A	366	VAL	0	0.027	0.014	23.340	-0.667	-0.667	0.000	0.000	0.000	0.000
349	A	367	ALA	0	0.056	0.033	22.626	-0.574	-0.574	0.000	0.000	0.000	0.000
350	A	368	ALA	0	0.006	0.003	20.235	-0.667	-0.667	0.000	0.000	0.000	0.000
351	A	369	ALA	0	0.021	0.000	18.600	-1.005	-1.005	0.000	0.000	0.000	0.000
352	A	370	CYS	0	-0.053	-0.024	18.120	-0.681	-0.681	0.000	0.000	0.000	0.000
353	A	371	GLN	0	-0.034	-0.030	16.204	-0.259	-0.259	0.000	0.000	0.000	0.000
354	A	372	ILE	0	-0.011	-0.014	13.560	-1.241	-1.241	0.000	0.000	0.000	0.000
355	A	373	LEU	0	-0.001	-0.007	13.107	-1.663	-1.663	0.000	0.000	0.000	0.000
356	A	374	ASN	0	-0.008	-0.003	13.934	-0.144	-0.144	0.000	0.000	0.000	0.000
357	A	375	ALA	0	-0.039	-0.011	10.697	-0.206	-0.206	0.000	0.000	0.000	0.000
358	A	376	LEU	0	-0.091	-0.057	8.115	-3.673	-3.673	0.000	0.000	0.000	0.000
359	A	377	GLN	-1	-0.782	-0.859	10.416	-22.439	-22.439	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:ALA)