FMO DATABASE

FMODB ID: 4K95N

Calculation Name: 3JB9-M-Other549

Preferred Name:

Target Type:

Ligand Name: guanosine-5'-diphosphate | adenosine-5'-diphosphate

Ligand 3-letter code: GDP | ADP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3JB9

Chain ID: M

ChEMBL ID:

UniProt ID: P39964

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-12

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	216
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1487196.243157
FMO2-HF: Nuclear repulsion	1402235.039359
FMO2-HF: Total energy	-84961.203798
FMO2-MP2: Total energy	-85210.92011

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(M:100:ALA)

Summations of interaction energy for fragment #1(M:100: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.
59.2	63.261	7.394	-4.912	-6.544	-0.054

Interaction energy analysis for fragmet #1(M:100:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.833 / q_NPA : 0.910

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	M	102	ASP	-1	-0.809	-0.902	3.893	-44.826	-43.253	-0.006	-0.615	-0.952	-0.001
4	M	103	TYR	0	-0.015	-0.019	2.369	-14.773	-13.444	7.376	-3.871	-4.834	-0.051
5	M	104	ASN	0	0.010	-0.001	3.460	2.091	3.197	0.025	-0.425	-0.707	-0.002
6	M	105	ALA	0	-0.013	0.005	5.350	5.913	5.966	-0.001	-0.001	-0.051	0.000
7	M	106	ILE	0	0.010	0.013	6.726	3.154	3.154	0.000	0.000	0.000	0.000
8	M	107	ALA	0	-0.002	-0.016	8.341	2.846	2.846	0.000	0.000	0.000	0.000
9	M	108	ARG	1	0.960	0.980	8.681	31.505	31.505	0.000	0.000	0.000	0.000
10	M	109	GLN	0	-0.026	-0.001	11.196	2.868	2.868	0.000	0.000	0.000	0.000
11	M	110	GLY	0	0.036	0.026	14.317	0.618	0.618	0.000	0.000	0.000	0.000
12	M	111	HIS	0	-0.016	-0.017	15.218	0.405	0.405	0.000	0.000	0.000	0.000
13	M	112	GLU	-1	-0.970	-0.982	19.139	-14.014	-14.014	0.000	0.000	0.000	0.000
14	M	113	HIS	0	-0.043	-0.027	19.600	0.768	0.768	0.000	0.000	0.000	0.000
15	M	114	GLY	0	0.042	0.013	15.564	-0.009	-0.009	0.000	0.000	0.000	0.000
16	M	115	GLU	-1	-0.963	-0.979	14.278	-19.821	-19.821	0.000	0.000	0.000	0.000
17	M	116	LEU	0	-0.016	-0.005	14.269	-0.568	-0.568	0.000	0.000	0.000	0.000
18	M	117	VAL	0	-0.055	-0.012	12.139	0.282	0.282	0.000	0.000	0.000	0.000
19	M	118	GLN	0	-0.028	-0.010	11.443	-0.971	-0.971	0.000	0.000	0.000	0.000
20	M	119	ALA	0	-0.032	-0.029	6.647	-0.907	-0.907	0.000	0.000	0.000	0.000
21	M	120	SER	0	-0.101	-0.065	5.458	-3.656	-3.656	0.000	0.000	0.000	0.000
22	M	121	PHE	0	0.082	0.024	6.838	2.457	2.457	0.000	0.000	0.000	0.000
23	M	122	ARG	1	0.989	0.991	6.952	30.496	30.496	0.000	0.000	0.000	0.000
24	M	123	ASP	-1	-0.822	-0.897	9.215	-25.201	-25.201	0.000	0.000	0.000	0.000
25	M	124	LEU	0	0.015	0.009	11.953	1.407	1.407	0.000	0.000	0.000	0.000
26	M	125	ILE	0	-0.030	0.016	12.329	1.110	1.110	0.000	0.000	0.000	0.000
27	M	126	PRO	0	0.032	0.008	15.284	0.065	0.065	0.000	0.000	0.000	0.000
28	M	127	LEU	0	0.033	0.003	18.224	-0.365	-0.365	0.000	0.000	0.000	0.000
29	M	128	ARG	1	0.944	0.967	19.385	11.252	11.252	0.000	0.000	0.000	0.000
30	M	129	ALA	0	0.030	0.014	18.659	0.338	0.338	0.000	0.000	0.000	0.000
31	M	130	ARG	1	0.818	0.918	13.999	17.578	17.578	0.000	0.000	0.000	0.000
32	M	131	LEU	0	0.021	0.017	14.069	-1.134	-1.134	0.000	0.000	0.000	0.000
33	M	132	GLY	0	0.008	0.016	14.621	-1.052	-1.052	0.000	0.000	0.000	0.000
34	M	133	VAL	0	-0.047	-0.032	16.686	-0.277	-0.277	0.000	0.000	0.000	0.000
35	M	134	GLY	0	-0.008	0.001	19.247	0.253	0.253	0.000	0.000	0.000	0.000
36	M	135	GLU	-1	-0.838	-0.912	22.859	-10.375	-10.375	0.000	0.000	0.000	0.000
37	M	136	ILE	0	-0.113	-0.066	22.710	-0.589	-0.589	0.000	0.000	0.000	0.000
38	M	137	SER	0	-0.006	0.007	24.935	0.289	0.289	0.000	0.000	0.000	0.000
39	M	138	LEU	0	-0.056	-0.038	26.220	-0.269	-0.269	0.000	0.000	0.000	0.000
40	M	139	GLU	-1	-0.844	-0.933	29.198	-9.891	-9.891	0.000	0.000	0.000	0.000
41	M	140	LYS	1	0.898	0.954	30.936	9.093	9.093	0.000	0.000	0.000	0.000
42	M	141	PRO	0	-0.002	-0.001	29.685	0.287	0.287	0.000	0.000	0.000	0.000
43	M	142	SER	0	0.022	0.000	32.460	0.238	0.238	0.000	0.000	0.000	0.000
44	M	143	ASP	-1	-0.887	-0.958	35.854	-7.744	-7.744	0.000	0.000	0.000	0.000
45	M	144	GLU	-1	-0.917	-0.961	37.662	-7.813	-7.813	0.000	0.000	0.000	0.000
46	M	145	GLN	0	0.063	0.046	30.285	0.112	0.112	0.000	0.000	0.000	0.000
47	M	146	LYS	1	0.941	0.984	35.003	7.778	7.778	0.000	0.000	0.000	0.000
48	M	147	GLN	0	0.000	-0.012	36.665	0.076	0.076	0.000	0.000	0.000	0.000
49	M	148	GLU	-1	-0.844	-0.902	33.499	-9.376	-9.376	0.000	0.000	0.000	0.000
50	M	149	VAL	0	0.002	-0.011	32.474	0.026	0.026	0.000	0.000	0.000	0.000
51	M	150	ALA	0	0.007	0.014	35.378	0.035	0.035	0.000	0.000	0.000	0.000
52	M	151	ASN	0	-0.026	-0.005	38.754	0.222	0.222	0.000	0.000	0.000	0.000
53	M	152	LYS	1	0.890	0.939	31.507	9.728	9.728	0.000	0.000	0.000	0.000
54	M	153	THR	0	-0.030	-0.030	34.538	0.070	0.070	0.000	0.000	0.000	0.000
55	M	154	LYS	1	0.960	0.994	36.974	7.270	7.270	0.000	0.000	0.000	0.000
56	M	155	LEU	0	0.047	0.024	39.895	0.104	0.104	0.000	0.000	0.000	0.000
57	M	156	ALA	0	-0.017	-0.014	36.633	0.079	0.079	0.000	0.000	0.000	0.000
58	M	157	LEU	0	0.023	0.004	37.659	0.078	0.078	0.000	0.000	0.000	0.000
59	M	158	GLN	0	0.027	0.011	40.297	0.050	0.050	0.000	0.000	0.000	0.000
60	M	159	LYS	1	0.920	0.981	39.571	7.998	7.998	0.000	0.000	0.000	0.000
61	M	160	ILE	0	-0.017	0.003	36.964	0.023	0.023	0.000	0.000	0.000	0.000
62	M	161	LEU	0	0.039	0.015	41.543	0.119	0.119	0.000	0.000	0.000	0.000
63	M	162	SER	0	-0.019	-0.029	44.612	0.133	0.133	0.000	0.000	0.000	0.000
64	M	163	LYS	1	0.959	0.980	41.441	7.702	7.702	0.000	0.000	0.000	0.000
65	M	164	GLN	0	0.009	-0.002	41.516	0.136	0.136	0.000	0.000	0.000	0.000
66	M	165	ILE	0	0.019	0.009	45.831	0.113	0.113	0.000	0.000	0.000	0.000
67	M	166	ALA	0	-0.084	-0.043	48.164	0.155	0.155	0.000	0.000	0.000	0.000
68	M	167	GLN	0	-0.014	0.005	44.702	-0.029	-0.029	0.000	0.000	0.000	0.000
69	M	168	SER	0	-0.047	-0.043	48.783	0.044	0.044	0.000	0.000	0.000	0.000
70	M	169	GLN	0	0.036	0.035	50.418	0.049	0.049	0.000	0.000	0.000	0.000
71	M	170	PRO	0	0.004	-0.002	53.560	-0.057	-0.057	0.000	0.000	0.000	0.000
72	M	171	LYS	1	0.908	0.950	52.562	6.074	6.074	0.000	0.000	0.000	0.000
73	M	172	SER	0	0.072	0.034	57.229	0.004	0.004	0.000	0.000	0.000	0.000
74	M	173	ALA	0	0.025	0.016	60.469	0.048	0.048	0.000	0.000	0.000	0.000
75	M	174	VAL	0	-0.073	-0.016	58.453	0.034	0.034	0.000	0.000	0.000	0.000
76	M	175	VAL	0	0.032	0.015	58.344	-0.127	-0.127	0.000	0.000	0.000	0.000
77	M	176	GLN	0	-0.029	-0.023	54.400	-0.005	-0.005	0.000	0.000	0.000	0.000
78	M	177	GLN	0	0.058	0.038	57.108	-0.090	-0.090	0.000	0.000	0.000	0.000
79	M	178	ARG	1	0.835	0.922	50.483	6.099	6.099	0.000	0.000	0.000	0.000
80	M	179	ASP	-1	-0.861	-0.940	56.139	-5.435	-5.435	0.000	0.000	0.000	0.000
81	M	180	ASP	-1	-0.916	-0.942	55.397	-5.657	-5.657	0.000	0.000	0.000	0.000
82	M	181	PRO	0	-0.078	-0.042	55.770	-0.097	-0.097	0.000	0.000	0.000	0.000
83	M	182	VAL	0	0.026	0.013	50.164	-0.023	-0.023	0.000	0.000	0.000	0.000
84	M	183	TYR	0	0.028	0.010	53.203	0.006	0.006	0.000	0.000	0.000	0.000
85	M	184	ILE	0	-0.002	0.002	47.862	-0.119	-0.119	0.000	0.000	0.000	0.000
86	M	185	ARG	1	0.913	0.955	48.757	6.433	6.433	0.000	0.000	0.000	0.000
87	M	186	TYR	0	0.002	0.008	44.345	-0.203	-0.203	0.000	0.000	0.000	0.000
88	M	187	THR	0	0.011	-0.006	44.719	0.167	0.167	0.000	0.000	0.000	0.000
89	M	188	PRO	0	-0.050	-0.008	44.400	-0.183	-0.183	0.000	0.000	0.000	0.000
90	M	189	SER	0	0.021	0.009	40.125	0.030	0.030	0.000	0.000	0.000	0.000
91	M	190	ASN	0	-0.022	-0.028	41.825	0.054	0.054	0.000	0.000	0.000	0.000
92	M	191	GLN	0	0.008	0.010	42.663	0.061	0.061	0.000	0.000	0.000	0.000
93	M	192	MET	0	0.022	0.027	42.923	-0.063	-0.063	0.000	0.000	0.000	0.000
94	M	193	GLY	0	0.067	0.029	45.316	-0.042	-0.042	0.000	0.000	0.000	0.000
95	M	194	GLN	0	-0.022	-0.027	46.832	0.074	0.074	0.000	0.000	0.000	0.000
96	M	195	ALA	0	0.034	0.015	50.543	0.024	0.024	0.000	0.000	0.000	0.000
97	M	196	LEU	0	-0.004	-0.004	45.808	0.050	0.050	0.000	0.000	0.000	0.000
98	M	197	SER	0	0.043	0.033	47.860	0.029	0.029	0.000	0.000	0.000	0.000
99	M	198	LYS	1	0.929	0.953	49.165	6.252	6.252	0.000	0.000	0.000	0.000
100	M	199	GLN	0	-0.012	-0.005	48.916	0.092	0.092	0.000	0.000	0.000	0.000
101	M	200	ARG	1	0.975	0.975	50.535	6.231	6.231	0.000	0.000	0.000	0.000
102	M	201	ILE	0	0.033	0.024	51.832	-0.110	-0.110	0.000	0.000	0.000	0.000
103	M	202	ILE	0	0.002	0.011	49.852	0.099	0.099	0.000	0.000	0.000	0.000
104	M	203	LYS	1	0.931	0.962	53.512	5.392	5.392	0.000	0.000	0.000	0.000
105	M	204	MET	0	-0.027	-0.007	49.525	0.032	0.032	0.000	0.000	0.000	0.000
106	M	205	VAL	0	0.005	-0.017	53.857	0.073	0.073	0.000	0.000	0.000	0.000
107	M	206	THR	0	-0.017	0.008	53.967	-0.129	-0.129	0.000	0.000	0.000	0.000
108	M	207	ALA	0	-0.028	-0.013	55.575	0.114	0.114	0.000	0.000	0.000	0.000
109	M	208	GLU	-1	-0.870	-0.956	57.027	-5.672	-5.672	0.000	0.000	0.000	0.000
110	M	209	GLN	0	-0.047	-0.018	55.117	0.020	0.020	0.000	0.000	0.000	0.000
111	M	210	ASP	-1	-0.827	-0.924	58.695	-5.053	-5.053	0.000	0.000	0.000	0.000
112	M	211	PRO	0	-0.049	-0.035	60.521	-0.075	-0.075	0.000	0.000	0.000	0.000
113	M	212	MET	0	-0.024	0.003	61.748	-0.022	-0.022	0.000	0.000	0.000	0.000
114	M	213	GLU	-1	-0.852	-0.901	58.802	-5.580	-5.580	0.000	0.000	0.000	0.000
115	M	214	PRO	0	-0.007	-0.006	58.043	-0.104	-0.104	0.000	0.000	0.000	0.000
116	M	215	PRO	0	-0.018	-0.019	52.416	-0.068	-0.068	0.000	0.000	0.000	0.000
117	M	216	LYS	1	0.851	0.922	52.382	5.785	5.785	0.000	0.000	0.000	0.000
118	M	217	PHE	0	0.007	0.005	48.778	-0.050	-0.050	0.000	0.000	0.000	0.000
119	M	218	ARG	1	0.954	0.978	49.896	6.212	6.212	0.000	0.000	0.000	0.000
120	M	219	HIS	0	0.050	0.021	46.238	-0.233	-0.233	0.000	0.000	0.000	0.000
121	M	220	LYS	1	0.960	0.985	43.490	7.071	7.071	0.000	0.000	0.000	0.000
122	M	221	LYS	1	0.960	0.979	40.958	7.270	7.270	0.000	0.000	0.000	0.000
123	M	222	VAL	0	0.014	0.008	36.998	0.083	0.083	0.000	0.000	0.000	0.000
124	M	223	PRO	0	-0.021	-0.006	35.162	-0.013	-0.013	0.000	0.000	0.000	0.000
125	M	224	ARG	1	0.957	0.978	31.518	9.613	9.613	0.000	0.000	0.000	0.000
126	M	225	GLY	0	0.047	0.021	29.954	-0.026	-0.026	0.000	0.000	0.000	0.000
127	M	226	PRO	0	-0.003	-0.002	24.853	0.169	0.169	0.000	0.000	0.000	0.000
128	M	227	PRO	0	-0.004	-0.002	23.524	0.122	0.122	0.000	0.000	0.000	0.000
129	M	228	SER	0	0.032	0.016	20.337	-0.051	-0.051	0.000	0.000	0.000	0.000
130	M	229	PRO	0	-0.005	-0.011	16.617	0.262	0.262	0.000	0.000	0.000	0.000
131	M	230	PRO	0	0.001	0.001	16.893	-0.043	-0.043	0.000	0.000	0.000	0.000
132	M	231	PRO	0	0.029	0.028	14.269	-1.081	-1.081	0.000	0.000	0.000	0.000
133	M	232	PRO	0	-0.024	-0.026	10.256	0.449	0.449	0.000	0.000	0.000	0.000
134	M	233	VAL	0	-0.006	-0.002	12.894	0.704	0.704	0.000	0.000	0.000	0.000
135	M	234	LEU	0	-0.037	-0.016	10.656	0.586	0.586	0.000	0.000	0.000	0.000
136	M	235	HIS	0	0.064	0.036	14.418	0.550	0.550	0.000	0.000	0.000	0.000
137	M	236	SER	0	-0.006	0.003	16.425	-0.522	-0.522	0.000	0.000	0.000	0.000
138	M	237	PRO	0	0.000	-0.015	17.372	0.067	0.067	0.000	0.000	0.000	0.000
139	M	238	PRO	0	0.007	0.017	18.823	0.675	0.675	0.000	0.000	0.000	0.000
140	M	239	ARG	1	0.976	0.979	21.763	11.440	11.440	0.000	0.000	0.000	0.000
141	M	240	LYS	1	0.941	0.964	25.124	11.040	11.040	0.000	0.000	0.000	0.000
142	M	241	VAL	0	0.069	0.043	27.178	0.190	0.190	0.000	0.000	0.000	0.000
143	M	242	SER	0	-0.033	-0.016	30.162	0.436	0.436	0.000	0.000	0.000	0.000
144	M	243	ALA	0	0.051	0.004	32.530	-0.047	-0.047	0.000	0.000	0.000	0.000
145	M	244	GLN	0	0.008	0.014	35.108	0.053	0.053	0.000	0.000	0.000	0.000
146	M	245	GLU	-1	-0.859	-0.927	33.726	-8.547	-8.547	0.000	0.000	0.000	0.000
147	M	246	GLN	0	-0.063	-0.042	32.180	-0.126	-0.126	0.000	0.000	0.000	0.000
148	M	247	GLN	0	-0.055	-0.023	35.516	0.141	0.141	0.000	0.000	0.000	0.000
149	M	248	ASP	-1	-0.865	-0.937	39.165	-7.381	-7.381	0.000	0.000	0.000	0.000
150	M	249	TRP	0	-0.077	-0.032	36.585	0.055	0.055	0.000	0.000	0.000	0.000
151	M	250	GLN	0	-0.053	-0.011	38.835	-0.213	-0.213	0.000	0.000	0.000	0.000
152	M	251	ILE	0	-0.001	0.002	40.640	0.195	0.195	0.000	0.000	0.000	0.000
153	M	252	PRO	0	-0.012	-0.002	42.816	0.000	0.000	0.000	0.000	0.000	0.000
154	M	253	PRO	0	-0.021	-0.033	44.993	0.024	0.024	0.000	0.000	0.000	0.000
155	M	254	SER	0	0.004	0.019	47.002	0.194	0.194	0.000	0.000	0.000	0.000
156	M	255	ILE	0	-0.022	-0.018	49.654	-0.009	-0.009	0.000	0.000	0.000	0.000
157	M	256	SER	0	-0.027	-0.023	52.787	0.028	0.028	0.000	0.000	0.000	0.000
158	M	257	ASN	0	-0.024	-0.001	55.609	-0.005	-0.005	0.000	0.000	0.000	0.000
159	M	258	TRP	0	0.078	0.041	57.129	0.055	0.055	0.000	0.000	0.000	0.000
160	M	259	LYS	1	0.938	0.968	52.498	6.021	6.021	0.000	0.000	0.000	0.000
161	M	260	ASN	0	0.006	0.014	54.856	-0.232	-0.232	0.000	0.000	0.000	0.000
162	M	261	PRO	0	-0.010	-0.013	53.064	0.077	0.077	0.000	0.000	0.000	0.000
163	M	262	LYS	1	0.928	0.970	49.906	6.286	6.286	0.000	0.000	0.000	0.000
164	M	263	GLY	0	0.062	0.027	54.984	0.103	0.103	0.000	0.000	0.000	0.000
165	M	264	TYR	0	-0.020	-0.014	48.428	0.019	0.019	0.000	0.000	0.000	0.000
166	M	265	THR	0	0.044	0.026	54.940	0.008	0.008	0.000	0.000	0.000	0.000
167	M	266	ILE	0	-0.009	-0.001	53.775	-0.071	-0.071	0.000	0.000	0.000	0.000
168	M	267	PRO	0	0.014	0.014	57.139	0.072	0.072	0.000	0.000	0.000	0.000
169	M	268	LEU	0	0.076	0.029	59.668	-0.069	-0.069	0.000	0.000	0.000	0.000
170	M	269	ASP	-1	-0.843	-0.917	60.825	-5.151	-5.151	0.000	0.000	0.000	0.000
171	M	270	LYS	1	0.790	0.873	55.014	5.553	5.553	0.000	0.000	0.000	0.000
172	M	271	ARG	1	0.898	0.965	56.227	5.398	5.398	0.000	0.000	0.000	0.000
173	M	272	LEU	0	0.052	0.031	58.458	0.075	0.075	0.000	0.000	0.000	0.000
174	M	273	ALA	0	-0.013	-0.018	60.564	-0.067	-0.067	0.000	0.000	0.000	0.000
175	M	274	ALA	0	-0.007	-0.004	62.741	0.021	0.021	0.000	0.000	0.000	0.000
176	M	275	ASP	-1	-0.843	-0.920	60.320	-5.195	-5.195	0.000	0.000	0.000	0.000
177	M	276	GLY	0	-0.003	0.014	61.418	-0.022	-0.022	0.000	0.000	0.000	0.000
178	M	277	ARG	1	0.819	0.877	60.480	5.263	5.263	0.000	0.000	0.000	0.000
179	M	278	GLY	0	0.050	0.033	64.227	-0.045	-0.045	0.000	0.000	0.000	0.000
180	M	279	LEU	0	0.000	-0.003	62.504	-0.058	-0.058	0.000	0.000	0.000	0.000
181	M	280	ASN	0	-0.017	-0.012	66.465	-0.019	-0.019	0.000	0.000	0.000	0.000
182	M	281	ASP	-1	-0.931	-0.952	64.323	-4.939	-4.939	0.000	0.000	0.000	0.000
183	M	282	VAL	0	-0.053	-0.031	67.412	-0.003	-0.003	0.000	0.000	0.000	0.000
184	M	283	GLU	-1	-0.867	-0.916	70.774	-4.194	-4.194	0.000	0.000	0.000	0.000
185	M	284	ILE	0	-0.078	-0.042	74.292	-0.014	-0.014	0.000	0.000	0.000	0.000
186	M	285	ASN	0	0.014	0.005	76.610	0.008	0.008	0.000	0.000	0.000	0.000
187	M	286	ASP	-1	-0.827	-0.923	78.005	-4.012	-4.012	0.000	0.000	0.000	0.000
188	M	287	GLY	0	-0.062	-0.042	80.954	0.061	0.061	0.000	0.000	0.000	0.000
189	M	288	PHE	0	0.009	0.007	81.321	0.056	0.056	0.000	0.000	0.000	0.000
190	M	289	ALA	0	0.054	0.034	83.361	0.048	0.048	0.000	0.000	0.000	0.000
191	M	290	LYS	1	0.972	0.989	85.414	3.712	3.712	0.000	0.000	0.000	0.000
192	M	291	PHE	0	-0.018	-0.009	86.106	0.055	0.055	0.000	0.000	0.000	0.000
193	M	292	SER	0	-0.037	-0.029	87.557	0.045	0.045	0.000	0.000	0.000	0.000
194	M	293	GLU	-1	-0.897	-0.953	89.342	-3.500	-3.500	0.000	0.000	0.000	0.000
195	M	294	ALA	0	0.007	0.004	91.247	0.051	0.051	0.000	0.000	0.000	0.000
196	M	295	LEU	0	0.011	0.012	90.676	0.054	0.054	0.000	0.000	0.000	0.000
197	M	296	TYR	0	0.014	0.010	91.830	0.045	0.045	0.000	0.000	0.000	0.000
198	M	297	THR	0	-0.101	-0.052	95.951	0.051	0.051	0.000	0.000	0.000	0.000
199	M	298	VAL	0	0.034	0.018	96.558	0.044	0.044	0.000	0.000	0.000	0.000
200	M	299	GLU	-1	-0.860	-0.916	98.279	-3.239	-3.239	0.000	0.000	0.000	0.000
201	M	300	ARG	1	0.939	0.963	99.487	3.249	3.249	0.000	0.000	0.000	0.000
202	M	301	GLN	0	0.013	0.008	101.868	0.006	0.006	0.000	0.000	0.000	0.000
203	M	302	ALA	0	0.009	0.010	102.623	0.040	0.040	0.000	0.000	0.000	0.000
204	M	303	ARG	1	0.835	0.897	101.211	3.224	3.224	0.000	0.000	0.000	0.000
205	M	304	GLU	-1	-0.949	-0.962	106.230	-2.996	-2.996	0.000	0.000	0.000	0.000
206	M	305	GLU	-1	-0.824	-0.922	106.396	-3.000	-3.000	0.000	0.000	0.000	0.000
207	M	306	VAL	0	-0.048	-0.028	107.454	0.038	0.038	0.000	0.000	0.000	0.000
208	M	307	ARG	1	0.955	0.977	110.040	2.974	2.974	0.000	0.000	0.000	0.000
209	M	308	TYR	0	0.044	0.024	111.702	0.033	0.033	0.000	0.000	0.000	0.000
210	M	309	ARG	1	0.875	0.939	109.766	2.951	2.951	0.000	0.000	0.000	0.000
211	M	310	ALA	0	-0.042	-0.024	114.208	0.025	0.025	0.000	0.000	0.000	0.000
212	M	311	ILE	0	0.048	0.018	115.761	0.028	0.028	0.000	0.000	0.000	0.000
213	M	312	MET	0	-0.037	-0.034	117.445	0.023	0.023	0.000	0.000	0.000	0.000
214	M	313	ARG	1	0.902	0.957	116.262	2.801	2.801	0.000	0.000	0.000	0.000
215	M	314	GLN	0	-0.055	-0.025	118.918	-0.013	-0.013	0.000	0.000	0.000	0.000
216	M	315	LYS	0	0.007	0.040	121.919	0.068	0.068	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(M:100:ALA)