FMO DATABASE

FMODB ID: 4GNKN

Calculation Name: 3GNU-P-Xray547

Preferred Name:

Target Type:

Ligand Name: guanidine

Ligand 3-letter code: GAI

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3GNU

Chain ID: P

ChEMBL ID:

UniProt ID: Q9SPD4

Base Structure: X-ray

Registration Date: 2025-10-06

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	211
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2507405.416089
FMO2-HF: Nuclear repulsion	2425950.300681
FMO2-HF: Total energy	-81455.115408
FMO2-MP2: Total energy	-81693.657849

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(P:1:ALA)

Summations of interaction energy for fragment #1(P:1: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.
-106.598	-103.63	13.034	-8.564	-7.439	-0.097

Interaction energy analysis for fragmet #1(P:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.801 / q_NPA : 0.893

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	P	3	ILE	0	0.019	0.015	3.401	1.381	2.861	0.015	-0.600	-0.895	-0.001
47	P	47	GLY	0	0.012	0.026	4.883	-3.165	-3.073	-0.001	-0.016	-0.076	0.000
48	P	48	ASN	0	-0.118	-0.081	1.798	-67.363	-66.061	12.959	-8.257	-6.004	-0.094
49	P	49	THR	0	0.020	0.006	3.073	13.188	13.251	0.062	0.311	-0.436	-0.002
185	P	186	ALA	0	-0.014	0.022	4.760	-0.043	-0.012	-0.001	-0.002	-0.028	0.000
4	P	4	ASN	0	0.004	0.001	5.797	0.800	0.800	0.000	0.000	0.000	0.000
5	P	5	HIS	0	0.009	-0.003	9.636	-2.254	-2.254	0.000	0.000	0.000	0.000
6	P	6	ASP	-1	-0.889	-0.961	12.000	-21.147	-21.147	0.000	0.000	0.000	0.000
7	P	7	ALA	0	-0.003	0.000	9.068	1.130	1.130	0.000	0.000	0.000	0.000
8	P	8	VAL	0	-0.017	0.009	8.390	-1.054	-1.054	0.000	0.000	0.000	0.000
9	P	9	PRO	0	-0.021	-0.005	9.308	2.935	2.935	0.000	0.000	0.000	0.000
10	P	10	VAL	0	0.008	0.002	12.351	-0.899	-0.899	0.000	0.000	0.000	0.000
11	P	11	TRP	0	-0.001	0.001	10.392	-0.406	-0.406	0.000	0.000	0.000	0.000
12	P	12	PRO	0	-0.014	-0.013	14.966	0.946	0.946	0.000	0.000	0.000	0.000
13	P	13	GLN	0	0.056	0.036	18.608	-0.422	-0.422	0.000	0.000	0.000	0.000
14	P	14	PRO	0	-0.032	-0.008	19.081	0.490	0.490	0.000	0.000	0.000	0.000
15	P	15	GLU	-1	-0.894	-0.951	21.876	-11.209	-11.209	0.000	0.000	0.000	0.000
16	P	16	PRO	0	-0.084	-0.031	24.585	-0.449	-0.449	0.000	0.000	0.000	0.000
17	P	17	ALA	0	0.010	-0.002	24.856	0.405	0.405	0.000	0.000	0.000	0.000
18	P	18	ASP	-1	-0.835	-0.909	25.979	-11.886	-11.886	0.000	0.000	0.000	0.000
19	P	19	ALA	0	0.050	0.003	28.734	-0.061	-0.061	0.000	0.000	0.000	0.000
20	P	20	THR	0	-0.006	0.007	25.286	0.252	0.252	0.000	0.000	0.000	0.000
21	P	21	GLN	0	0.010	0.009	23.322	-0.353	-0.353	0.000	0.000	0.000	0.000
22	P	22	ALA	0	0.032	0.008	25.826	-0.131	-0.131	0.000	0.000	0.000	0.000
23	P	23	LEU	0	-0.034	-0.008	29.045	0.144	0.144	0.000	0.000	0.000	0.000
24	P	24	ALA	0	0.019	0.017	24.177	0.077	0.077	0.000	0.000	0.000	0.000
25	P	25	VAL	0	0.001	-0.003	25.083	-0.200	-0.200	0.000	0.000	0.000	0.000
26	P	26	ARG	1	0.890	0.962	26.942	9.226	9.226	0.000	0.000	0.000	0.000
27	P	27	PHE	0	0.021	-0.008	29.343	0.325	0.325	0.000	0.000	0.000	0.000
28	P	28	LYS	1	0.828	0.935	24.230	12.669	12.669	0.000	0.000	0.000	0.000
29	P	29	PRO	0	-0.011	-0.001	25.610	0.316	0.316	0.000	0.000	0.000	0.000
30	P	30	GLN	0	-0.044	-0.014	27.340	-0.280	-0.280	0.000	0.000	0.000	0.000
31	P	31	LEU	0	-0.005	-0.011	23.656	0.080	0.080	0.000	0.000	0.000	0.000
32	P	32	ASP	-1	-0.871	-0.944	27.794	-9.918	-9.918	0.000	0.000	0.000	0.000
33	P	33	VAL	0	-0.039	-0.018	25.139	-0.078	-0.078	0.000	0.000	0.000	0.000
34	P	34	VAL	0	0.015	0.013	28.031	0.154	0.154	0.000	0.000	0.000	0.000
35	P	35	ASN	0	-0.036	-0.027	28.937	-0.067	-0.067	0.000	0.000	0.000	0.000
36	P	36	GLY	0	0.037	0.018	25.107	-0.237	-0.237	0.000	0.000	0.000	0.000
37	P	37	CYS	0	-0.106	-0.017	18.823	-0.520	-0.520	0.000	0.000	0.000	0.000
38	P	38	GLN	0	0.046	0.020	21.669	0.334	0.334	0.000	0.000	0.000	0.000
39	P	39	PRO	0	-0.026	-0.001	19.245	-0.673	-0.673	0.000	0.000	0.000	0.000
40	P	40	TYR	0	0.027	-0.011	14.747	0.740	0.740	0.000	0.000	0.000	0.000
41	P	41	PRO	0	-0.016	0.004	11.898	-0.013	-0.013	0.000	0.000	0.000	0.000
42	P	42	ALA	0	0.021	0.005	10.827	-1.350	-1.350	0.000	0.000	0.000	0.000
43	P	43	VAL	0	-0.045	-0.028	6.108	-4.172	-4.172	0.000	0.000	0.000	0.000
44	P	44	ASP	-1	-0.747	-0.842	5.822	-45.801	-45.801	0.000	0.000	0.000	0.000
45	P	45	PRO	0	0.042	-0.004	7.952	-1.754	-1.754	0.000	0.000	0.000	0.000
46	P	46	GLN	0	-0.020	0.003	5.789	2.107	2.107	0.000	0.000	0.000	0.000
50	P	50	SER	0	0.015	-0.005	5.495	-1.845	-1.845	0.000	0.000	0.000	0.000
51	P	51	GLY	0	0.043	0.004	8.483	0.464	0.464	0.000	0.000	0.000	0.000
52	P	52	GLY	0	-0.022	0.005	9.190	2.856	2.856	0.000	0.000	0.000	0.000
53	P	53	LEU	0	-0.066	-0.038	12.866	-0.062	-0.062	0.000	0.000	0.000	0.000
54	P	54	LYS	1	0.975	0.984	15.880	14.933	14.933	0.000	0.000	0.000	0.000
55	P	55	PRO	0	0.008	0.013	17.848	0.318	0.318	0.000	0.000	0.000	0.000
56	P	56	SER	0	-0.025	-0.021	21.122	0.425	0.425	0.000	0.000	0.000	0.000
57	P	57	GLY	0	0.032	0.014	23.052	0.366	0.366	0.000	0.000	0.000	0.000
58	P	58	SER	0	0.030	0.008	24.886	-0.092	-0.092	0.000	0.000	0.000	0.000
59	P	59	GLN	0	0.029	0.004	25.244	-0.687	-0.687	0.000	0.000	0.000	0.000
60	P	60	ALA	0	0.069	0.034	24.009	-0.499	-0.499	0.000	0.000	0.000	0.000
61	P	61	ALA	0	-0.085	-0.043	23.702	-0.232	-0.232	0.000	0.000	0.000	0.000
62	P	62	ALA	0	0.038	0.001	18.834	-0.486	-0.486	0.000	0.000	0.000	0.000
63	P	64	ARG	1	1.001	0.989	20.121	12.434	12.434	0.000	0.000	0.000	0.000
64	P	65	ASP	-1	-0.819	-0.877	19.952	-14.529	-14.529	0.000	0.000	0.000	0.000
65	P	66	MET	0	0.005	-0.014	21.104	-0.335	-0.335	0.000	0.000	0.000	0.000
66	P	67	SER	0	-0.072	-0.045	21.354	-0.092	-0.092	0.000	0.000	0.000	0.000
67	P	68	LYS	1	0.863	0.925	14.148	20.577	20.577	0.000	0.000	0.000	0.000
68	P	69	ALA	0	0.006	0.009	17.611	-0.763	-0.763	0.000	0.000	0.000	0.000
69	P	70	GLN	0	-0.017	-0.013	15.055	-1.484	-1.484	0.000	0.000	0.000	0.000
70	P	71	VAL	0	-0.048	-0.021	18.370	0.371	0.371	0.000	0.000	0.000	0.000
71	P	72	TYR	0	0.060	0.032	12.339	-0.845	-0.845	0.000	0.000	0.000	0.000
72	P	73	SER	0	0.045	0.004	18.046	0.924	0.924	0.000	0.000	0.000	0.000
73	P	74	ARG	1	0.787	0.909	18.448	14.852	14.852	0.000	0.000	0.000	0.000
74	P	75	SER	0	0.005	0.002	21.155	0.607	0.607	0.000	0.000	0.000	0.000
75	P	76	GLY	0	-0.018	-0.014	24.345	-0.415	-0.415	0.000	0.000	0.000	0.000
76	P	77	THR	0	-0.033	0.000	26.886	0.403	0.403	0.000	0.000	0.000	0.000
77	P	78	TYR	0	0.023	0.018	29.707	-0.141	-0.141	0.000	0.000	0.000	0.000
78	P	79	ASN	0	-0.024	-0.016	31.634	0.127	0.127	0.000	0.000	0.000	0.000
79	P	80	GLY	0	-0.013	-0.001	34.949	0.250	0.250	0.000	0.000	0.000	0.000
80	P	81	TYR	0	0.007	0.018	34.045	0.171	0.171	0.000	0.000	0.000	0.000
81	P	82	TYR	0	0.006	-0.011	28.785	-0.272	-0.272	0.000	0.000	0.000	0.000
82	P	83	ASP	-1	-0.879	-0.952	26.770	-11.443	-11.443	0.000	0.000	0.000	0.000
83	P	84	ILE	0	0.028	0.007	25.145	-0.274	-0.274	0.000	0.000	0.000	0.000
84	P	85	MET	0	-0.033	0.013	21.663	-0.098	-0.098	0.000	0.000	0.000	0.000
85	P	86	TYR	0	-0.008	-0.035	22.089	-0.462	-0.462	0.000	0.000	0.000	0.000
86	P	87	SER	0	-0.055	-0.057	18.505	-0.070	-0.070	0.000	0.000	0.000	0.000
87	P	88	TRP	0	-0.012	-0.018	18.439	-0.397	-0.397	0.000	0.000	0.000	0.000
88	P	89	TYR	0	0.055	0.026	12.353	-0.473	-0.473	0.000	0.000	0.000	0.000
89	P	90	MET	0	0.002	0.007	16.271	0.339	0.339	0.000	0.000	0.000	0.000
90	P	91	PRO	0	0.007	-0.011	14.768	-0.653	-0.653	0.000	0.000	0.000	0.000
91	P	92	LYS	1	0.845	0.935	15.685	13.823	13.823	0.000	0.000	0.000	0.000
92	P	93	ASP	-1	-0.716	-0.822	18.475	-13.319	-13.319	0.000	0.000	0.000	0.000
93	P	94	SER	0	-0.006	-0.012	21.664	-0.149	-0.149	0.000	0.000	0.000	0.000
94	P	95	PRO	0	0.041	0.033	24.575	0.245	0.245	0.000	0.000	0.000	0.000
95	P	96	SER	0	-0.015	-0.018	27.942	0.508	0.508	0.000	0.000	0.000	0.000
96	P	97	ILE	0	-0.014	-0.027	27.565	-0.558	-0.558	0.000	0.000	0.000	0.000
97	P	98	GLY	0	-0.048	-0.007	25.693	0.245	0.245	0.000	0.000	0.000	0.000
98	P	99	ILE	0	0.008	0.013	25.444	-0.172	-0.172	0.000	0.000	0.000	0.000
99	P	100	GLY	0	0.034	0.008	23.810	-0.046	-0.046	0.000	0.000	0.000	0.000
100	P	101	HIS	1	0.819	0.908	19.487	13.901	13.901	0.000	0.000	0.000	0.000
101	P	102	ARG	1	0.878	0.931	12.416	23.180	23.180	0.000	0.000	0.000	0.000
102	P	103	HIS	0	0.001	0.022	10.469	0.687	0.687	0.000	0.000	0.000	0.000
103	P	104	ASP	-1	-0.800	-0.887	15.539	-14.209	-14.209	0.000	0.000	0.000	0.000
104	P	105	TRP	0	-0.047	-0.034	11.830	-0.910	-0.910	0.000	0.000	0.000	0.000
105	P	106	GLU	-1	-0.785	-0.842	17.906	-12.895	-12.895	0.000	0.000	0.000	0.000
106	P	107	ASN	0	-0.033	-0.008	20.621	-0.366	-0.366	0.000	0.000	0.000	0.000
107	P	108	VAL	0	0.041	0.018	22.787	0.510	0.510	0.000	0.000	0.000	0.000
108	P	109	VAL	0	-0.004	0.000	25.145	-0.513	-0.513	0.000	0.000	0.000	0.000
109	P	110	VAL	0	-0.011	0.002	27.617	0.443	0.443	0.000	0.000	0.000	0.000
110	P	111	TRP	0	0.010	-0.007	29.820	-0.205	-0.205	0.000	0.000	0.000	0.000
111	P	112	LEU	0	0.002	-0.008	32.071	0.282	0.282	0.000	0.000	0.000	0.000
112	P	113	ASP	-1	-0.772	-0.880	34.675	-8.264	-8.264	0.000	0.000	0.000	0.000
113	P	114	ASN	0	-0.011	-0.016	35.792	-0.023	-0.023	0.000	0.000	0.000	0.000
114	P	115	ALA	0	0.007	0.001	32.890	0.025	0.025	0.000	0.000	0.000	0.000
115	P	116	ALA	0	-0.007	0.000	34.436	-0.061	-0.061	0.000	0.000	0.000	0.000
116	P	117	SER	0	-0.046	-0.023	37.654	0.218	0.218	0.000	0.000	0.000	0.000
117	P	118	ALA	0	-0.036	-0.010	35.256	0.051	0.051	0.000	0.000	0.000	0.000
118	P	119	ASN	0	-0.037	-0.033	36.729	0.014	0.014	0.000	0.000	0.000	0.000
119	P	120	ILE	0	-0.020	-0.014	34.354	-0.110	-0.110	0.000	0.000	0.000	0.000
120	P	121	VAL	0	-0.033	-0.006	36.375	0.237	0.237	0.000	0.000	0.000	0.000
121	P	122	ALA	0	0.018	-0.001	35.084	0.206	0.206	0.000	0.000	0.000	0.000
122	P	123	LEU	0	-0.043	-0.007	31.724	-0.272	-0.272	0.000	0.000	0.000	0.000
123	P	124	SER	0	0.002	-0.016	29.543	0.324	0.324	0.000	0.000	0.000	0.000
124	P	125	ALA	0	0.004	-0.007	27.780	-0.361	-0.361	0.000	0.000	0.000	0.000
125	P	126	SER	0	-0.029	-0.025	24.409	0.246	0.246	0.000	0.000	0.000	0.000
126	P	127	ALA	0	0.040	0.003	26.534	0.091	0.091	0.000	0.000	0.000	0.000
127	P	128	HIS	0	-0.001	-0.006	25.658	0.019	0.019	0.000	0.000	0.000	0.000
128	P	129	SER	0	-0.013	0.000	25.432	-0.383	-0.383	0.000	0.000	0.000	0.000
129	P	130	GLY	0	-0.034	-0.019	27.287	0.074	0.074	0.000	0.000	0.000	0.000
130	P	131	TYR	0	-0.026	-0.034	24.075	-0.464	-0.464	0.000	0.000	0.000	0.000
131	P	132	LYS	1	0.806	0.895	29.962	10.537	10.537	0.000	0.000	0.000	0.000
132	P	133	LYS	1	0.837	0.898	31.959	9.431	9.431	0.000	0.000	0.000	0.000
133	P	134	SER	0	-0.010	0.005	34.583	0.256	0.256	0.000	0.000	0.000	0.000
134	P	135	PHE	0	0.044	0.023	36.812	-0.148	-0.148	0.000	0.000	0.000	0.000
135	P	136	PRO	0	0.033	-0.002	39.145	0.137	0.137	0.000	0.000	0.000	0.000
136	P	137	ALA	0	-0.015	0.013	37.290	-0.018	-0.018	0.000	0.000	0.000	0.000
137	P	138	ASP	-1	-0.868	-0.910	38.799	-7.538	-7.538	0.000	0.000	0.000	0.000
138	P	139	LYS	1	0.975	0.966	38.937	7.094	7.094	0.000	0.000	0.000	0.000
139	P	140	SER	0	-0.052	-0.027	40.562	-0.087	-0.087	0.000	0.000	0.000	0.000
140	P	141	TYR	0	0.019	-0.006	35.491	-0.116	-0.116	0.000	0.000	0.000	0.000
141	P	142	LEU	0	-0.025	-0.009	35.270	-0.326	-0.326	0.000	0.000	0.000	0.000
142	P	143	ASP	-1	-0.884	-0.922	35.500	-8.533	-8.533	0.000	0.000	0.000	0.000
143	P	144	GLY	0	0.025	0.009	36.418	-0.190	-0.190	0.000	0.000	0.000	0.000
144	P	145	ILE	0	-0.047	-0.026	33.455	0.141	0.141	0.000	0.000	0.000	0.000
145	P	146	THR	0	-0.014	-0.007	31.313	-0.341	-0.341	0.000	0.000	0.000	0.000
146	P	147	ALA	0	0.038	0.015	30.397	0.223	0.223	0.000	0.000	0.000	0.000
147	P	148	LYS	1	0.805	0.925	30.931	8.222	8.222	0.000	0.000	0.000	0.000
148	P	149	ILE	0	-0.003	-0.003	27.332	0.194	0.194	0.000	0.000	0.000	0.000
149	P	150	SER	0	-0.032	-0.006	29.579	-0.031	-0.031	0.000	0.000	0.000	0.000
150	P	151	TYR	0	-0.050	-0.054	21.921	0.049	0.049	0.000	0.000	0.000	0.000
151	P	152	LYS	1	0.928	0.949	27.350	9.638	9.638	0.000	0.000	0.000	0.000
152	P	153	SER	0	-0.040	-0.009	27.700	-0.107	-0.107	0.000	0.000	0.000	0.000
153	P	154	THR	0	0.004	-0.020	29.432	0.380	0.380	0.000	0.000	0.000	0.000
154	P	155	TRP	0	0.030	0.042	31.025	-0.152	-0.152	0.000	0.000	0.000	0.000
155	P	156	PRO	0	-0.026	-0.024	33.605	0.275	0.275	0.000	0.000	0.000	0.000
156	P	157	LEU	0	0.012	-0.001	30.266	-0.219	-0.219	0.000	0.000	0.000	0.000
157	P	158	ASP	-1	-0.843	-0.914	25.017	-12.625	-12.625	0.000	0.000	0.000	0.000
158	P	159	HIS	1	0.730	0.843	23.755	13.080	13.080	0.000	0.000	0.000	0.000
159	P	160	GLU	-1	-0.803	-0.855	25.484	-10.543	-10.543	0.000	0.000	0.000	0.000
160	P	161	LEU	0	0.000	0.005	24.235	0.081	0.081	0.000	0.000	0.000	0.000
161	P	162	GLY	0	-0.019	-0.008	27.910	0.355	0.355	0.000	0.000	0.000	0.000
162	P	163	PHE	0	-0.004	0.018	31.198	-0.223	-0.223	0.000	0.000	0.000	0.000
163	P	164	THR	0	-0.030	-0.011	32.978	0.295	0.295	0.000	0.000	0.000	0.000
164	P	165	THR	0	0.044	0.011	35.445	-0.041	-0.041	0.000	0.000	0.000	0.000
165	P	166	SER	0	-0.027	-0.009	34.803	0.222	0.222	0.000	0.000	0.000	0.000
166	P	167	ALA	0	0.039	0.029	34.994	-0.167	-0.167	0.000	0.000	0.000	0.000
167	P	168	GLY	0	0.016	-0.002	30.909	-0.050	-0.050	0.000	0.000	0.000	0.000
168	P	169	LYS	1	0.895	0.935	27.504	10.765	10.765	0.000	0.000	0.000	0.000
169	P	170	GLN	0	0.015	0.016	26.414	-0.265	-0.265	0.000	0.000	0.000	0.000
170	P	171	GLN	0	0.013	0.013	21.303	-0.071	-0.071	0.000	0.000	0.000	0.000
171	P	172	PRO	0	0.003	-0.005	19.518	0.446	0.446	0.000	0.000	0.000	0.000
172	P	173	LEU	0	-0.009	0.011	19.833	-0.715	-0.715	0.000	0.000	0.000	0.000
173	P	174	ILE	0	-0.014	-0.001	14.696	0.090	0.090	0.000	0.000	0.000	0.000
174	P	175	GLN	0	0.009	0.003	17.519	-0.196	-0.196	0.000	0.000	0.000	0.000
175	P	176	TRP	0	0.062	0.005	12.926	-1.158	-1.158	0.000	0.000	0.000	0.000
176	P	177	GLU	-1	-0.804	-0.915	16.745	-15.791	-15.791	0.000	0.000	0.000	0.000
177	P	178	GLN	0	0.000	-0.016	18.415	-0.401	-0.401	0.000	0.000	0.000	0.000
178	P	179	MET	0	-0.094	-0.003	12.763	-1.000	-1.000	0.000	0.000	0.000	0.000
179	P	180	THR	0	0.006	-0.026	10.246	1.015	1.015	0.000	0.000	0.000	0.000
180	P	181	GLN	0	0.005	-0.011	11.892	0.466	0.466	0.000	0.000	0.000	0.000
181	P	182	ALA	0	0.053	0.030	7.144	-0.151	-0.151	0.000	0.000	0.000	0.000
182	P	183	ALA	0	0.000	0.007	7.163	-4.461	-4.461	0.000	0.000	0.000	0.000
183	P	184	ARG	1	0.847	0.912	8.614	20.124	20.124	0.000	0.000	0.000	0.000
184	P	185	ASP	-1	-0.816	-0.899	8.472	-26.756	-26.756	0.000	0.000	0.000	0.000
186	P	187	LEU	0	-0.013	-0.006	6.428	0.706	0.706	0.000	0.000	0.000	0.000
187	P	188	GLU	-1	-0.814	-0.888	9.472	-18.249	-18.249	0.000	0.000	0.000	0.000
188	P	189	SER	0	-0.067	-0.063	7.726	0.076	0.076	0.000	0.000	0.000	0.000
189	P	190	THR	0	-0.050	-0.027	6.082	-3.316	-3.316	0.000	0.000	0.000	0.000
190	P	191	ASP	-1	-0.879	-0.929	8.122	-19.789	-19.789	0.000	0.000	0.000	0.000
191	P	192	PHE	0	-0.015	-0.027	8.959	-1.902	-1.902	0.000	0.000	0.000	0.000
192	P	193	GLY	0	0.017	0.000	12.703	1.334	1.334	0.000	0.000	0.000	0.000
193	P	194	ASN	0	-0.034	-0.021	15.554	1.138	1.138	0.000	0.000	0.000	0.000
194	P	195	ALA	0	-0.015	0.016	15.498	0.766	0.766	0.000	0.000	0.000	0.000
195	P	196	ASN	0	-0.032	-0.033	15.738	-1.124	-1.124	0.000	0.000	0.000	0.000
196	P	197	VAL	0	0.026	0.026	12.007	0.996	0.996	0.000	0.000	0.000	0.000
197	P	198	PRO	0	-0.027	-0.007	15.417	0.400	0.400	0.000	0.000	0.000	0.000
198	P	199	PHE	0	0.079	0.021	14.369	0.768	0.768	0.000	0.000	0.000	0.000
199	P	200	LYS	1	0.893	0.986	12.990	21.990	21.990	0.000	0.000	0.000	0.000
200	P	201	SER	0	-0.034	-0.062	16.284	1.421	1.421	0.000	0.000	0.000	0.000
201	P	202	ASN	0	-0.036	-0.025	17.904	0.677	0.677	0.000	0.000	0.000	0.000
202	P	203	PHE	0	0.015	0.007	20.096	0.472	0.472	0.000	0.000	0.000	0.000
203	P	204	GLN	0	0.051	0.015	21.573	0.798	0.798	0.000	0.000	0.000	0.000
204	P	205	ASP	-1	-0.857	-0.923	23.677	-12.406	-12.406	0.000	0.000	0.000	0.000
205	P	206	LYS	1	0.860	0.936	20.524	14.937	14.937	0.000	0.000	0.000	0.000
206	P	207	LEU	0	0.010	0.015	24.551	0.410	0.410	0.000	0.000	0.000	0.000
207	P	208	VAL	0	0.001	0.001	27.097	0.451	0.451	0.000	0.000	0.000	0.000
208	P	209	LYS	1	0.838	0.912	25.975	12.137	12.137	0.000	0.000	0.000	0.000
209	P	210	ALA	0	-0.008	-0.005	27.461	0.328	0.328	0.000	0.000	0.000	0.000
210	P	211	PHE	0	0.023	0.027	29.493	0.242	0.242	0.000	0.000	0.000	0.000
211	P	212	PHE	-1	-0.908	-0.936	32.506	-8.566	-8.566	0.000	0.000	0.000	0.000

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