FMO DATABASE

FMODB ID: M83RZ

Calculation Name: 2YV5-A-Xray547

Preferred Name:

Target Type:

Ligand Name: guanosine-5'-diphosphate | chloride ion

Ligand 3-letter code: GDP | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2YV5

Chain ID: A

ChEMBL ID:

UniProt ID: O66555

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	301
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4406105.367182
FMO2-HF: Nuclear repulsion	4284315.697384
FMO2-HF: Total energy	-121789.669798
FMO2-MP2: Total energy	-122144.683423

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:1:MET)

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

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.
-39.582	-35.357	4.883	-4.514	-4.592	-0.052

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.841 / q_NPA : 0.906

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	3	LYS	1	0.926	0.961	2.745	45.762	48.314	0.161	-0.908	-1.804	-0.004
4	A	4	LYS	1	0.860	0.910	2.156	-2.760	-1.213	4.723	-3.603	-2.666	-0.048
5	A	5	GLU	-1	-0.896	-0.952	5.131	-41.627	-41.501	-0.001	-0.003	-0.122	0.000
6	A	6	LEU	0	-0.082	-0.037	7.031	4.438	4.438	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.865	0.923	9.725	27.356	27.356	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.851	0.893	12.980	15.906	15.906	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.035	0.004	16.470	0.274	0.274	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.003	0.008	19.534	0.087	0.087	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.072	-0.031	23.049	0.063	0.063	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.016	0.018	24.890	0.420	0.420	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.835	-0.913	27.134	-10.496	-10.496	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.758	0.852	27.517	10.863	10.863	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.796	-0.876	30.007	-8.694	-8.694	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.021	0.001	31.280	-0.203	-0.203	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.037	-0.014	29.029	-0.382	-0.382	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.008	0.006	27.092	-0.544	-0.544	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.004	-0.002	22.993	0.309	0.309	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.026	0.031	24.383	-0.345	-0.345	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.026	-0.028	19.287	0.313	0.313	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.060	0.042	21.769	-0.390	-0.390	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.001	-0.002	15.628	-0.478	-0.478	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.009	-0.024	19.390	0.474	0.474	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.887	-0.915	14.228	-22.354	-22.354	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.755	-0.870	18.517	-15.905	-15.905	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.016	0.024	20.804	0.660	0.660	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.849	0.920	20.398	15.922	15.922	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.011	-0.008	22.150	-0.537	-0.537	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.069	-0.041	18.204	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.925	0.953	21.398	14.283	14.283	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.032	0.014	19.796	-0.791	-0.791	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.062	-0.041	18.297	0.878	0.878	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.013	-0.008	17.776	-1.032	-1.032	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.792	0.880	9.990	27.699	27.699	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.060	0.013	16.324	-0.720	-0.720	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.907	0.947	18.675	14.792	14.792	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.073	0.031	20.923	0.638	0.638	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.047	0.032	17.595	0.838	0.838	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.976	0.994	21.641	12.459	12.459	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.879	0.932	24.952	11.497	11.497	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.018	0.029	22.594	0.350	0.350	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.885	0.949	25.491	9.829	9.829	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.070	0.048	21.978	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.029	-0.031	26.300	0.600	0.600	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.089	0.045	27.299	-0.414	-0.414	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.084	0.032	28.052	0.291	0.291	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.777	-0.845	24.004	-12.169	-12.169	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.053	0.034	21.388	-0.346	-0.346	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.046	-0.028	18.427	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	TRP	0	0.031	0.007	12.864	-0.697	-0.697	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.015	-0.008	12.637	0.510	0.510	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.776	-0.844	6.891	-40.157	-40.157	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.026	0.013	11.332	1.894	1.894	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.078	-0.036	11.967	-1.758	-1.758	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.773	-0.872	13.747	-16.725	-16.725	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.004	-0.021	16.625	-0.102	-0.102	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.017	0.003	19.342	0.640	0.640	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.080	-0.048	17.696	0.944	0.944	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.036	0.021	14.478	-0.875	-0.875	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.016	-0.007	13.100	1.091	1.091	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.024	-0.003	14.062	-1.226	-1.226	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.775	-0.876	11.200	-27.127	-27.127	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.952	-0.977	12.713	-22.278	-22.278	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.053	-0.044	16.550	0.324	0.324	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.764	-0.832	19.490	-15.702	-15.702	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.970	-0.983	21.365	-11.575	-11.575	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.751	0.840	24.551	11.824	11.824	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.887	0.944	27.379	10.788	10.788	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.072	-0.048	30.153	0.136	0.136	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.035	-0.037	31.328	-0.411	-0.411	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.016	0.032	33.496	0.327	0.327	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.022	-0.027	35.970	-0.191	-0.191	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.871	0.966	38.663	7.378	7.378	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.073	0.036	36.675	0.112	0.112	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.896	0.945	33.463	9.267	9.267	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.001	0.005	31.449	-0.253	-0.253	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.045	-0.025	28.491	0.258	0.258	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.015	-0.029	26.307	0.008	0.008	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.018	0.022	29.869	-0.086	-0.086	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.776	-0.867	30.878	-10.416	-10.416	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.896	0.938	33.839	8.783	8.783	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.038	-0.008	37.403	-0.087	-0.087	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.044	0.017	39.164	0.154	0.154	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.016	-0.013	42.352	0.065	0.065	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.018	-0.003	45.390	0.093	0.093	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.849	-0.962	47.869	-6.074	-6.074	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.038	-0.018	51.583	-0.067	-0.067	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.016	0.019	54.864	0.038	0.038	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.910	0.934	58.065	5.129	5.129	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.040	0.016	58.492	-0.104	-0.104	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.033	-0.021	55.640	-0.082	-0.082	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.845	-0.946	58.134	-5.257	-5.257	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.007	0.019	53.788	-0.070	-0.070	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.037	-0.033	56.590	0.073	0.073	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.085	0.046	55.750	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.054	0.036	55.130	-0.090	-0.090	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.053	-0.028	53.744	-0.093	-0.093	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.043	0.039	49.191	-0.144	-0.144	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.721	-0.830	50.434	-6.113	-6.113	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.020	-0.020	50.980	-0.126	-0.126	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.044	-0.016	46.454	-0.172	-0.172	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.001	0.015	46.256	-0.198	-0.198	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.017	0.015	45.856	-0.161	-0.161	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.038	-0.019	44.312	-0.138	-0.138	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.010	-0.006	40.584	-0.129	-0.129	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.720	-0.810	41.032	-7.561	-7.561	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.052	-0.013	41.423	-0.190	-0.190	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.102	-0.067	38.708	-0.159	-0.159	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.941	0.977	35.891	8.518	8.518	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.019	-0.005	36.245	-0.317	-0.317	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.764	-0.834	37.538	-7.668	-7.668	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.039	-0.037	39.494	-0.069	-0.069	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.000	0.022	41.409	0.032	0.032	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.019	-0.005	43.599	0.018	0.018	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.001	-0.005	44.637	0.037	0.037	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.018	0.008	47.865	0.050	0.050	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.032	-0.003	50.270	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.800	0.881	51.972	6.011	6.011	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.081	0.037	53.084	0.141	0.141	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.853	-0.899	56.022	-5.708	-5.708	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.064	-0.038	58.178	0.097	0.097	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.042	0.011	58.011	0.090	0.090	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.023	0.002	61.797	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.897	-0.967	63.919	-4.901	-4.901	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.890	-0.950	65.186	-4.802	-4.802	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.782	-0.884	62.293	-5.119	-5.119	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.936	0.970	59.738	5.262	5.262	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.886	0.953	60.593	4.767	4.767	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.748	-0.835	61.624	-5.242	-5.242	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.044	-0.023	54.974	-0.082	-0.082	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.815	-0.899	56.361	-5.939	-5.939	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.830	0.903	57.782	5.147	5.147	0.000	0.000	0.000	0.000
134	A	134	TRP	0	0.008	-0.025	56.239	-0.096	-0.096	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.031	-0.028	52.294	-0.131	-0.131	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.035	-0.021	53.361	-0.118	-0.118	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.027	0.023	54.686	-0.089	-0.089	0.000	0.000	0.000	0.000
138	A	138	TYR	0	-0.069	-0.076	50.833	-0.041	-0.041	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.896	0.940	49.723	6.256	6.256	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.889	-0.933	50.614	-6.003	-6.003	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.085	-0.039	51.725	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.012	-0.005	48.195	-0.095	-0.095	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.073	-0.071	45.303	-0.140	-0.140	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.758	-0.826	42.181	-7.492	-7.492	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.047	-0.029	45.542	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.002	0.006	43.621	0.056	0.056	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.836	0.901	48.270	6.068	6.068	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.024	0.009	46.730	-0.095	-0.095	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.032	-0.037	50.189	0.123	0.123	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.005	0.005	48.612	-0.058	-0.058	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.863	0.944	49.683	5.586	5.586	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.023	-0.002	52.596	-0.053	-0.053	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.001	-0.005	48.716	-0.035	-0.035	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.926	-0.963	48.427	-6.156	-6.156	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.072	0.026	48.049	0.012	0.012	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.069	-0.041	43.694	-0.138	-0.138	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.912	-0.942	42.132	-7.895	-7.895	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.843	-0.932	41.935	-7.123	-7.123	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.064	-0.030	41.519	-0.112	-0.112	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.026	-0.024	37.260	-0.230	-0.230	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.841	-0.906	37.540	-8.502	-8.502	0.000	0.000	0.000	0.000
162	A	162	TYR	0	-0.111	-0.092	37.870	-0.227	-0.227	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.030	-0.028	36.395	-0.098	-0.098	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.870	-0.909	32.665	-9.899	-9.899	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.020	0.000	29.834	-0.089	-0.089	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.054	-0.024	29.733	-0.280	-0.280	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.020	-0.005	27.569	0.075	0.075	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.022	-0.005	32.004	0.304	0.304	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.015	-0.019	35.715	-0.053	-0.053	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.039	0.039	38.274	0.176	0.176	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.016	-0.009	41.879	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.097	0.056	44.612	0.061	0.061	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.012	0.004	48.450	-0.050	-0.050	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.029	-0.031	50.867	-0.119	-0.119	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.042	0.021	52.666	0.082	0.082	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.004	0.007	49.587	0.041	0.041	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.058	0.032	50.340	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.843	0.918	45.289	6.749	6.749	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.024	-0.011	45.022	-0.201	-0.201	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.000	0.007	45.364	-0.063	-0.063	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.026	0.014	43.137	-0.029	-0.029	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.010	0.006	38.575	-0.120	-0.120	0.000	0.000	0.000	0.000
183	A	183	SER	0	0.023	0.038	41.193	-0.143	-0.143	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.831	0.895	42.880	6.684	6.684	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.012	0.008	39.049	-0.048	-0.048	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.055	-0.048	36.789	-0.245	-0.245	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.009	0.007	38.473	-0.133	-0.133	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.870	-0.920	37.108	-8.472	-8.472	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.857	-0.909	40.589	-6.864	-6.864	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.079	-0.047	41.628	-0.173	-0.173	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.845	0.922	35.465	8.930	8.930	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.019	-0.018	42.629	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.104	-0.054	44.137	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.841	-0.948	45.460	-6.705	-6.705	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.005	0.018	48.618	0.073	0.073	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.012	-0.001	51.469	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.810	-0.874	53.853	-5.544	-5.544	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.839	0.874	52.717	5.532	5.532	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.025	0.002	50.249	-0.066	-0.066	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.858	-0.937	48.489	-6.365	-6.365	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.852	0.937	47.742	6.308	6.308	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.070	0.011	46.137	0.030	0.030	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.767	0.858	36.903	8.383	8.383	0.000	0.000	0.000	0.000
204	A	204	HIS	0	0.045	0.053	43.609	-0.287	-0.287	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.027	-0.023	43.726	-0.038	-0.038	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.087	-0.055	38.644	-0.157	-0.157	0.000	0.000	0.000	0.000
207	A	207	THR	0	0.005	0.011	39.344	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.064	0.049	35.345	-0.092	-0.092	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.071	-0.054	33.178	0.264	0.264	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.783	0.868	31.547	8.976	8.976	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.047	-0.013	29.129	0.286	0.286	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.024	0.007	30.820	-0.342	-0.342	0.000	0.000	0.000	0.000
213	A	213	PRO	0	-0.002	-0.005	28.626	0.093	0.093	0.000	0.000	0.000	0.000
214	A	214	PHE	0	-0.016	-0.016	31.074	0.245	0.245	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.051	0.025	33.094	-0.162	-0.162	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.854	0.929	32.868	8.630	8.630	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.014	0.005	29.138	-0.161	-0.161	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.020	-0.012	29.216	-0.321	-0.321	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.015	-0.025	26.150	-0.181	-0.181	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.015	0.010	31.867	0.193	0.193	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.020	-0.004	34.988	-0.129	-0.129	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.759	-0.862	36.060	-8.647	-8.647	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.039	-0.029	37.641	0.181	0.181	0.000	0.000	0.000	0.000
224	A	224	PRO	0	0.003	0.009	39.714	-0.102	-0.102	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.033	0.008	41.925	-0.060	-0.060	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.068	-0.042	42.555	0.164	0.164	0.000	0.000	0.000	0.000
227	A	227	SER	0	0.021	0.012	45.897	0.010	0.010	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.952	0.958	49.112	6.012	6.012	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.005	0.005	47.894	-0.064	-0.064	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.901	-0.940	51.010	-5.703	-5.703	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.042	-0.002	49.703	-0.098	-0.098	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.012	-0.005	49.778	-0.119	-0.119	0.000	0.000	0.000	0.000
233	A	233	MET	0	-0.080	-0.028	49.778	-0.022	-0.022	0.000	0.000	0.000	0.000
234	A	234	PHE	0	-0.046	-0.030	44.934	-0.139	-0.139	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.006	0.018	46.208	-0.115	-0.115	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.890	0.938	46.846	6.981	6.981	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.075	0.018	51.113	-0.031	-0.031	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.965	0.976	51.185	6.190	6.190	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.888	-0.940	47.240	-6.857	-6.857	0.000	0.000	0.000	0.000
240	A	240	VAL	0	0.009	0.009	49.588	-0.104	-0.104	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.880	0.934	50.756	6.027	6.027	0.000	0.000	0.000	0.000
242	A	242	ASN	0	-0.033	-0.007	47.055	0.103	0.103	0.000	0.000	0.000	0.000
243	A	243	TYR	0	-0.002	-0.006	43.325	-0.120	-0.120	0.000	0.000	0.000	0.000
244	A	244	PHE	0	-0.005	0.015	47.820	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.742	0.816	42.208	7.441	7.441	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.678	-0.813	48.722	-6.232	-6.232	0.000	0.000	0.000	0.000
247	A	247	PHE	0	-0.027	-0.027	51.958	0.103	0.103	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.038	0.001	45.883	0.061	0.061	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.986	0.994	49.900	5.900	5.900	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.009	-0.003	51.382	0.011	0.011	0.000	0.000	0.000	0.000
251	A	251	GLN	0	0.016	-0.010	50.805	0.156	0.156	0.000	0.000	0.000	0.000
252	A	252	CYS	0	-0.042	-0.012	48.939	-0.038	-0.038	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.937	0.981	50.852	5.548	5.548	0.000	0.000	0.000	0.000
254	A	254	TYR	0	-0.008	-0.011	54.398	0.093	0.093	0.000	0.000	0.000	0.000
255	A	255	PRO	0	0.045	0.027	51.503	0.014	0.014	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.900	-0.950	53.305	-5.976	-5.976	0.000	0.000	0.000	0.000
257	A	257	CYS	0	-0.100	-0.030	55.703	0.077	0.077	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.028	-0.044	56.453	-0.087	-0.087	0.000	0.000	0.000	0.000
259	A	259	HIS	1	0.864	0.876	54.899	5.690	5.690	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.015	-0.006	60.196	0.060	0.060	0.000	0.000	0.000	0.000
261	A	261	ASN	0	0.019	0.003	62.997	0.025	0.025	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.705	-0.826	60.969	-5.253	-5.253	0.000	0.000	0.000	0.000
263	A	263	PRO	0	-0.018	-0.016	65.134	-0.024	-0.024	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.032	0.022	66.072	0.051	0.051	0.000	0.000	0.000	0.000
265	A	265	CYS	-1	-0.921	-0.828	60.538	-5.515	-5.515	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.068	0.023	58.887	0.026	0.026	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.011	-0.030	56.390	-0.035	-0.035	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.798	0.858	59.373	4.979	4.979	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.927	-0.964	62.932	-5.002	-5.002	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.025	0.015	59.053	0.035	0.035	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.066	-0.041	60.464	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.776	0.880	62.394	4.699	4.699	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.055	-0.029	63.479	0.127	0.127	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.011	0.014	62.889	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.942	-0.971	58.361	-5.515	-5.515	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.081	-0.042	56.187	-0.156	-0.156	0.000	0.000	0.000	0.000
277	A	277	SER	0	0.042	0.012	57.658	0.071	0.071	0.000	0.000	0.000	0.000
278	A	278	CYS	0	0.045	0.000	59.558	-0.096	-0.096	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.840	-0.888	59.521	-5.310	-5.310	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.779	0.855	50.412	6.197	6.197	0.000	0.000	0.000	0.000
281	A	281	TYR	0	0.016	-0.014	57.335	-0.027	-0.027	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.939	0.962	59.500	4.967	4.967	0.000	0.000	0.000	0.000
283	A	283	SER	0	-0.073	-0.064	56.512	0.050	0.050	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.040	-0.034	54.827	-0.075	-0.075	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.001	0.003	57.120	-0.026	-0.026	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.929	0.980	59.940	5.353	5.353	0.000	0.000	0.000	0.000
287	A	287	ILE	0	-0.043	-0.016	53.268	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	ILE	0	-0.078	-0.039	55.728	-0.039	-0.039	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.885	0.949	58.039	5.519	5.519	0.000	0.000	0.000	0.000
290	A	290	VAL	0	0.009	0.012	61.487	0.083	0.083	0.000	0.000	0.000	0.000
291	A	291	TYR	0	0.001	-0.004	63.575	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.013	0.006	64.374	0.013	0.013	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.952	-0.982	68.262	-4.364	-4.364	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.801	-0.896	67.876	-4.798	-4.798	0.000	0.000	0.000	0.000
295	A	295	ILE	0	-0.006	0.003	64.776	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.951	0.975	68.470	4.376	4.376	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.872	-0.926	71.257	-4.312	-4.312	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.058	-0.021	65.147	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	300	ARG	1	0.803	0.895	68.041	4.423	4.423	0.000	0.000	0.000	0.000
300	A	301	GLU	-1	-0.880	-0.930	68.785	-4.592	-4.592	0.000	0.000	0.000	0.000
301	A	302	ASP	-2	-1.864	-1.904	66.525	-9.708	-9.708	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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