FMO DATABASE

FMODB ID: 4G3QN

Calculation Name: 6RCP-Q-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6RCP

Chain ID: Q

ChEMBL ID:

UniProt ID: E5G6G2

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	349
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5209889.24484
FMO2-HF: Nuclear repulsion	5076944.220352
FMO2-HF: Total energy	-132945.024488
FMO2-MP2: Total energy	-133339.80184

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-356.654	-357.77	30.42	-17.386	-11.917	-0.193

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.715 / q_NPA : 0.848

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	2	GLU	-1	-0.831	-0.902	3.777	-26.799	-25.984	-0.015	-0.258	-0.542	0.000
13	A	12	ASP	-1	-0.859	-0.929	2.337	-88.823	-86.107	5.850	-5.036	-3.530	-0.057
14	A	13	LEU	0	-0.034	-0.014	4.045	5.933	6.074	-0.001	-0.045	-0.095	0.000
15	A	14	TYR	0	-0.063	-0.063	2.232	-18.746	-17.093	2.869	-2.376	-2.146	-0.018
16	A	15	GLY	0	0.025	-0.008	3.356	16.093	16.088	0.063	0.109	-0.167	-0.001
17	A	16	LYS	1	0.806	0.903	5.199	19.866	19.874	-0.001	-0.001	-0.005	0.000
348	A	347	GLN	0	-0.005	-0.012	4.721	4.580	4.648	-0.001	-0.002	-0.065	0.000
349	A	348	PHE	-1	-0.807	-0.880	1.781	-135.843	-142.355	21.656	-9.777	-5.367	-0.117
4	A	3	ILE	0	-0.032	-0.008	6.371	4.671	4.671	0.000	0.000	0.000	0.000
5	A	4	TYR	0	-0.036	-0.020	8.484	4.262	4.262	0.000	0.000	0.000	0.000
6	A	5	ASN	0	-0.029	-0.031	10.203	0.183	0.183	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.911	0.955	12.442	18.427	18.427	0.000	0.000	0.000	0.000
8	A	7	ASP	-1	-0.889	-0.945	16.198	-15.287	-15.287	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.004	0.008	17.394	0.288	0.288	0.000	0.000	0.000	0.000
10	A	9	ASN	0	-0.030	-0.001	14.553	-0.551	-0.551	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.856	0.936	8.435	28.488	28.488	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.016	-0.024	8.593	1.184	1.184	0.000	0.000	0.000	0.000
18	A	17	ILE	0	-0.019	-0.013	7.989	2.350	2.350	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.784	-0.863	11.322	-22.768	-22.768	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.022	0.022	13.829	1.037	1.037	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.020	-0.012	17.294	0.156	0.156	0.000	0.000	0.000	0.000
22	A	21	HIS	0	-0.035	-0.022	19.686	0.529	0.529	0.000	0.000	0.000	0.000
23	A	22	TYR	0	-0.022	-0.034	20.546	0.084	0.084	0.000	0.000	0.000	0.000
24	A	23	PHE	0	-0.057	-0.025	25.459	0.301	0.301	0.000	0.000	0.000	0.000
25	A	24	SER	0	-0.012	-0.037	29.144	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	25	ASP	-1	-0.930	-0.952	31.686	-8.677	-8.677	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.740	-0.814	31.646	-9.829	-9.829	0.000	0.000	0.000	0.000
28	A	27	LYS	1	0.896	0.929	31.418	8.422	8.422	0.000	0.000	0.000	0.000
29	A	28	SER	0	-0.128	-0.079	31.174	-0.062	-0.062	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.012	-0.014	26.629	-0.397	-0.397	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.898	-0.943	26.812	-10.865	-10.865	0.000	0.000	0.000	0.000
32	A	31	GLY	0	0.000	0.012	27.811	0.024	0.024	0.000	0.000	0.000	0.000
33	A	32	ASP	-1	-0.821	-0.895	22.145	-14.856	-14.856	0.000	0.000	0.000	0.000
34	A	33	GLN	0	0.005	-0.014	20.898	-0.153	-0.153	0.000	0.000	0.000	0.000
35	A	34	THR	0	-0.068	-0.048	17.271	-1.150	-1.150	0.000	0.000	0.000	0.000
36	A	35	TYR	0	-0.047	-0.007	13.368	-0.857	-0.857	0.000	0.000	0.000	0.000
37	A	36	MET	0	-0.042	-0.013	10.315	-1.203	-1.203	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.904	0.939	9.457	24.363	24.363	0.000	0.000	0.000	0.000
39	A	38	VAL	0	0.010	0.002	7.837	-3.257	-3.257	0.000	0.000	0.000	0.000
40	A	39	GLY	0	0.046	0.023	7.100	4.237	4.237	0.000	0.000	0.000	0.000
41	A	40	VAL	0	-0.041	-0.008	6.250	-4.661	-4.661	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.935	0.954	5.554	39.463	39.463	0.000	0.000	0.000	0.000
43	A	42	GLY	0	0.013	0.021	7.396	-2.108	-2.108	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.898	-0.961	10.183	-24.401	-24.401	0.000	0.000	0.000	0.000
45	A	44	THR	0	-0.014	-0.016	12.710	0.156	0.156	0.000	0.000	0.000	0.000
46	A	45	GLN	0	-0.049	-0.021	16.090	-0.140	-0.140	0.000	0.000	0.000	0.000
47	A	46	ILE	0	-0.046	-0.017	18.457	0.501	0.501	0.000	0.000	0.000	0.000
48	A	47	ASN	0	-0.006	-0.024	22.044	0.503	0.503	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.894	-0.939	22.019	-12.352	-12.352	0.000	0.000	0.000	0.000
50	A	49	GLN	0	-0.029	-0.016	22.415	-0.202	-0.202	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.040	-0.004	21.575	0.010	0.010	0.000	0.000	0.000	0.000
52	A	51	THR	0	0.029	0.012	15.095	0.160	0.160	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.014	0.015	17.664	0.274	0.274	0.000	0.000	0.000	0.000
54	A	53	TYR	0	-0.050	-0.053	12.727	-0.924	-0.924	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.016	0.001	12.639	1.617	1.617	0.000	0.000	0.000	0.000
56	A	55	GLN	0	-0.021	-0.005	8.741	-2.079	-2.079	0.000	0.000	0.000	0.000
57	A	56	TRP	0	-0.041	-0.022	10.179	1.852	1.852	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.786	-0.860	9.340	-32.209	-32.209	0.000	0.000	0.000	0.000
59	A	58	TYR	0	0.000	-0.004	11.236	2.821	2.821	0.000	0.000	0.000	0.000
60	A	59	ASN	0	0.025	0.006	12.031	-3.054	-3.054	0.000	0.000	0.000	0.000
61	A	60	VAL	0	-0.027	-0.022	14.528	1.249	1.249	0.000	0.000	0.000	0.000
62	A	61	GLN	0	0.013	0.009	16.108	-1.551	-1.551	0.000	0.000	0.000	0.000
63	A	62	ALA	0	-0.030	-0.029	17.895	0.161	0.161	0.000	0.000	0.000	0.000
64	A	63	ASN	0	0.028	0.038	19.747	0.046	0.046	0.000	0.000	0.000	0.000
65	A	64	ASN	0	-0.045	-0.022	22.692	1.182	1.182	0.000	0.000	0.000	0.000
66	A	65	THR	0	0.008	0.014	24.630	-0.148	-0.148	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.908	-0.956	25.076	-12.123	-12.123	0.000	0.000	0.000	0.000
68	A	67	SER	0	-0.110	-0.053	26.908	0.219	0.219	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.048	-0.028	26.217	0.147	0.147	0.000	0.000	0.000	0.000
70	A	69	SER	0	0.014	-0.024	26.972	-0.213	-0.213	0.000	0.000	0.000	0.000
71	A	70	ASP	-1	-0.922	-0.944	24.836	-11.683	-11.683	0.000	0.000	0.000	0.000
72	A	71	GLN	0	0.030	0.017	21.570	-0.628	-0.628	0.000	0.000	0.000	0.000
73	A	72	ALA	0	-0.002	-0.001	18.351	-0.900	-0.900	0.000	0.000	0.000	0.000
74	A	73	TRP	0	-0.024	-0.004	17.868	0.698	0.698	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.004	-0.008	15.635	-1.254	-1.254	0.000	0.000	0.000	0.000
76	A	75	ARG	1	0.819	0.916	12.329	23.417	23.417	0.000	0.000	0.000	0.000
77	A	76	LEU	0	0.005	-0.004	11.494	1.027	1.027	0.000	0.000	0.000	0.000
78	A	77	ALA	0	-0.006	-0.018	14.226	-0.840	-0.840	0.000	0.000	0.000	0.000
79	A	78	PHE	0	-0.027	0.014	12.563	1.292	1.292	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.021	0.004	14.906	-1.315	-1.315	0.000	0.000	0.000	0.000
81	A	80	GLY	0	0.028	0.010	17.016	0.893	0.893	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.061	-0.013	18.127	-0.337	-0.337	0.000	0.000	0.000	0.000
83	A	82	LYS	1	0.981	0.994	16.364	16.453	16.453	0.000	0.000	0.000	0.000
84	A	83	PHE	0	-0.015	-0.018	19.095	0.013	0.013	0.000	0.000	0.000	0.000
85	A	84	GLY	0	-0.026	-0.025	20.878	0.483	0.483	0.000	0.000	0.000	0.000
86	A	85	ASP	-1	-0.847	-0.922	21.148	-13.348	-13.348	0.000	0.000	0.000	0.000
87	A	86	ALA	0	-0.044	-0.013	23.578	0.204	0.204	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.032	0.018	22.122	0.308	0.308	0.000	0.000	0.000	0.000
89	A	88	SER	0	-0.067	-0.037	18.724	-0.570	-0.570	0.000	0.000	0.000	0.000
90	A	89	PHE	0	-0.007	-0.003	20.691	0.500	0.500	0.000	0.000	0.000	0.000
91	A	90	ASP	-1	-0.826	-0.891	17.422	-17.622	-17.622	0.000	0.000	0.000	0.000
92	A	91	TYR	0	-0.010	-0.010	19.861	0.806	0.806	0.000	0.000	0.000	0.000
93	A	92	GLY	0	0.016	0.006	19.584	-0.661	-0.661	0.000	0.000	0.000	0.000
94	A	93	ARG	1	0.729	0.862	18.345	16.030	16.030	0.000	0.000	0.000	0.000
95	A	94	ASN	0	0.051	0.017	16.385	-1.906	-1.906	0.000	0.000	0.000	0.000
96	A	95	TYR	0	0.069	0.013	13.987	0.228	0.228	0.000	0.000	0.000	0.000
97	A	96	GLY	0	-0.001	0.015	18.710	0.262	0.262	0.000	0.000	0.000	0.000
98	A	97	VAL	0	0.011	-0.013	21.382	-0.370	-0.370	0.000	0.000	0.000	0.000
99	A	98	VAL	0	-0.016	0.001	23.105	0.079	0.079	0.000	0.000	0.000	0.000
100	A	99	TYR	0	-0.047	-0.047	15.344	-0.360	-0.360	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.773	-0.824	19.468	-15.804	-15.804	0.000	0.000	0.000	0.000
102	A	101	VAL	0	-0.027	-0.002	20.524	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	102	THR	0	-0.007	-0.019	22.246	-0.262	-0.262	0.000	0.000	0.000	0.000
104	A	103	SER	0	-0.008	-0.007	16.585	-0.164	-0.164	0.000	0.000	0.000	0.000
105	A	104	TRP	0	-0.058	-0.026	17.925	-0.146	-0.146	0.000	0.000	0.000	0.000
106	A	105	THR	0	-0.007	-0.036	20.209	0.123	0.123	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.866	-0.891	17.496	-17.223	-17.223	0.000	0.000	0.000	0.000
108	A	107	VAL	0	-0.037	-0.022	16.359	-1.150	-1.150	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.045	-0.014	17.685	0.191	0.191	0.000	0.000	0.000	0.000
110	A	109	PRO	0	-0.070	-0.039	17.451	-1.009	-1.009	0.000	0.000	0.000	0.000
111	A	110	GLU	-1	-0.860	-0.921	17.042	-18.655	-18.655	0.000	0.000	0.000	0.000
112	A	111	PHE	0	0.003	0.013	18.655	0.081	0.081	0.000	0.000	0.000	0.000
113	A	112	GLY	0	0.036	0.020	20.328	-0.416	-0.416	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.049	0.033	19.545	-0.368	-0.368	0.000	0.000	0.000	0.000
115	A	114	ASP	-1	-0.850	-0.893	18.609	-15.535	-15.535	0.000	0.000	0.000	0.000
116	A	115	GLY	0	-0.009	-0.021	21.640	0.002	0.002	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.747	-0.834	24.855	-11.866	-11.866	0.000	0.000	0.000	0.000
118	A	117	THR	0	-0.057	-0.058	26.143	0.457	0.457	0.000	0.000	0.000	0.000
119	A	118	TYR	0	0.017	0.014	21.016	0.323	0.323	0.000	0.000	0.000	0.000
120	A	119	GLY	0	0.034	0.010	23.672	-0.077	-0.077	0.000	0.000	0.000	0.000
121	A	120	SER	0	-0.030	-0.030	20.833	-0.117	-0.117	0.000	0.000	0.000	0.000
122	A	121	ASP	-1	-0.804	-0.890	22.642	-12.962	-12.962	0.000	0.000	0.000	0.000
123	A	122	ASN	0	-0.036	-0.011	24.799	0.794	0.794	0.000	0.000	0.000	0.000
124	A	123	PHE	0	0.010	-0.013	26.961	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	124	LEU	0	0.006	0.010	24.986	-0.430	-0.430	0.000	0.000	0.000	0.000
126	A	125	GLN	0	-0.003	-0.020	24.548	-0.369	-0.369	0.000	0.000	0.000	0.000
127	A	126	SER	0	0.034	0.004	19.999	-0.666	-0.666	0.000	0.000	0.000	0.000
128	A	127	ARG	1	0.714	0.858	15.712	17.457	17.457	0.000	0.000	0.000	0.000
129	A	128	ALA	0	0.032	0.022	19.764	0.721	0.721	0.000	0.000	0.000	0.000
130	A	129	ASN	0	-0.009	-0.043	21.450	-1.207	-1.207	0.000	0.000	0.000	0.000
131	A	130	GLY	0	0.022	0.019	23.524	0.484	0.484	0.000	0.000	0.000	0.000
132	A	131	VAL	0	-0.006	0.006	21.248	0.542	0.542	0.000	0.000	0.000	0.000
133	A	132	ALA	0	-0.031	-0.014	22.578	-0.546	-0.546	0.000	0.000	0.000	0.000
134	A	133	THR	0	0.026	0.006	20.698	0.636	0.636	0.000	0.000	0.000	0.000
135	A	134	TYR	0	-0.031	-0.003	22.101	-0.193	-0.193	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.843	0.884	17.531	16.224	16.224	0.000	0.000	0.000	0.000
137	A	136	ASN	0	-0.026	-0.031	21.953	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	137	SER	0	0.026	0.000	21.106	-0.397	-0.397	0.000	0.000	0.000	0.000
139	A	138	ASP	-1	-0.785	-0.876	22.975	-12.688	-12.688	0.000	0.000	0.000	0.000
140	A	139	PHE	0	-0.022	-0.013	25.931	0.599	0.599	0.000	0.000	0.000	0.000
141	A	140	PHE	0	-0.047	-0.041	27.752	0.407	0.407	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.033	0.030	27.992	0.274	0.274	0.000	0.000	0.000	0.000
143	A	142	LEU	0	-0.111	-0.047	28.955	0.311	0.311	0.000	0.000	0.000	0.000
144	A	143	VAL	0	-0.076	-0.042	30.090	0.289	0.289	0.000	0.000	0.000	0.000
145	A	144	ASP	-1	-0.884	-0.939	26.583	-12.078	-12.078	0.000	0.000	0.000	0.000
146	A	145	GLY	0	0.067	0.024	24.309	0.271	0.271	0.000	0.000	0.000	0.000
147	A	146	LEU	0	-0.109	-0.045	25.340	-0.088	-0.088	0.000	0.000	0.000	0.000
148	A	147	ASN	0	0.061	0.042	21.156	0.346	0.346	0.000	0.000	0.000	0.000
149	A	148	PHE	0	-0.007	-0.008	24.228	0.215	0.215	0.000	0.000	0.000	0.000
150	A	149	ALA	0	0.014	0.010	22.820	-0.440	-0.440	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.052	-0.007	24.848	0.592	0.592	0.000	0.000	0.000	0.000
152	A	151	GLN	0	0.012	-0.006	21.776	-0.078	-0.078	0.000	0.000	0.000	0.000
153	A	152	TYR	0	-0.008	-0.007	26.371	0.533	0.533	0.000	0.000	0.000	0.000
154	A	153	GLN	0	0.019	0.008	26.129	-0.338	-0.338	0.000	0.000	0.000	0.000
155	A	154	GLY	0	0.010	0.013	28.590	0.451	0.451	0.000	0.000	0.000	0.000
156	A	155	LYS	1	0.882	0.952	30.327	8.320	8.320	0.000	0.000	0.000	0.000
157	A	156	ASN	0	-0.017	-0.005	27.509	-0.053	-0.053	0.000	0.000	0.000	0.000
158	A	157	GLY	0	0.066	0.023	31.383	0.085	0.085	0.000	0.000	0.000	0.000
159	A	158	SER	0	0.029	0.010	33.405	-0.312	-0.312	0.000	0.000	0.000	0.000
160	A	159	VAL	0	-0.005	-0.006	33.931	-0.107	-0.107	0.000	0.000	0.000	0.000
161	A	160	SER	0	-0.036	-0.015	36.043	0.186	0.186	0.000	0.000	0.000	0.000
162	A	161	GLY	0	0.037	0.007	38.224	-0.053	-0.053	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.925	-0.958	41.610	-6.566	-6.566	0.000	0.000	0.000	0.000
164	A	163	GLY	0	-0.002	0.004	44.224	-0.093	-0.093	0.000	0.000	0.000	0.000
165	A	164	ALA	0	-0.040	-0.023	41.612	0.033	0.033	0.000	0.000	0.000	0.000
166	A	165	LEU	0	-0.011	0.009	40.820	-0.183	-0.183	0.000	0.000	0.000	0.000
167	A	166	SER	0	-0.045	-0.024	38.867	-0.159	-0.159	0.000	0.000	0.000	0.000
168	A	167	PRO	0	0.022	0.023	37.003	-0.193	-0.193	0.000	0.000	0.000	0.000
169	A	168	THR	0	-0.009	-0.029	31.855	0.141	0.141	0.000	0.000	0.000	0.000
170	A	169	ASN	0	0.015	-0.003	29.471	0.045	0.045	0.000	0.000	0.000	0.000
171	A	170	ASN	0	-0.031	0.017	27.311	0.318	0.318	0.000	0.000	0.000	0.000
172	A	171	GLY	0	0.022	0.030	29.717	-0.217	-0.217	0.000	0.000	0.000	0.000
173	A	172	ARG	0	-0.008	-0.003	26.716	-0.575	-0.575	0.000	0.000	0.000	0.000
174	A	173	THR	0	0.042	0.005	31.165	0.277	0.277	0.000	0.000	0.000	0.000
175	A	174	ALA	0	0.045	0.022	32.379	-0.169	-0.169	0.000	0.000	0.000	0.000
176	A	175	LEU	0	0.015	0.009	31.850	-0.033	-0.033	0.000	0.000	0.000	0.000
177	A	176	LYS	1	0.874	0.928	24.920	12.062	12.062	0.000	0.000	0.000	0.000
178	A	177	GLN	0	-0.096	-0.041	29.338	-0.078	-0.078	0.000	0.000	0.000	0.000
179	A	178	ASN	0	0.012	0.022	28.141	-0.083	-0.083	0.000	0.000	0.000	0.000
180	A	179	GLY	0	0.049	0.013	31.967	0.040	0.040	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.861	-0.935	32.468	-9.077	-9.077	0.000	0.000	0.000	0.000
182	A	181	GLY	0	0.001	0.004	31.659	0.278	0.278	0.000	0.000	0.000	0.000
183	A	182	TYR	0	-0.050	-0.018	30.039	-0.148	-0.148	0.000	0.000	0.000	0.000
184	A	183	GLY	0	0.053	0.016	28.260	0.131	0.131	0.000	0.000	0.000	0.000
185	A	184	THR	0	-0.099	-0.051	27.586	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	185	SER	0	-0.003	-0.021	23.082	0.220	0.220	0.000	0.000	0.000	0.000
187	A	186	LEU	0	-0.015	-0.011	26.263	0.070	0.070	0.000	0.000	0.000	0.000
188	A	187	THR	0	-0.034	-0.027	22.703	-0.178	-0.178	0.000	0.000	0.000	0.000
189	A	188	TYR	0	-0.017	-0.016	25.695	0.269	0.269	0.000	0.000	0.000	0.000
190	A	189	ASP	-1	-0.807	-0.865	23.020	-13.601	-13.601	0.000	0.000	0.000	0.000
191	A	190	ILE	0	-0.059	-0.021	26.376	0.319	0.319	0.000	0.000	0.000	0.000
192	A	191	TYR	0	-0.053	-0.036	28.782	0.550	0.550	0.000	0.000	0.000	0.000
193	A	192	ASP	-1	-0.872	-0.940	25.737	-12.469	-12.469	0.000	0.000	0.000	0.000
194	A	193	GLY	0	0.006	0.007	23.866	0.228	0.228	0.000	0.000	0.000	0.000
195	A	194	ILE	0	-0.079	-0.037	24.677	-0.133	-0.133	0.000	0.000	0.000	0.000
196	A	195	SER	0	-0.007	-0.027	23.133	-0.062	-0.062	0.000	0.000	0.000	0.000
197	A	196	ALA	0	-0.046	-0.021	25.403	0.159	0.159	0.000	0.000	0.000	0.000
198	A	197	GLY	0	0.044	0.013	25.526	-0.271	-0.271	0.000	0.000	0.000	0.000
199	A	198	PHE	0	-0.046	-0.024	26.517	0.403	0.403	0.000	0.000	0.000	0.000
200	A	199	ALA	0	0.048	0.014	26.030	-0.362	-0.362	0.000	0.000	0.000	0.000
201	A	200	TYR	0	-0.079	-0.039	28.194	0.262	0.262	0.000	0.000	0.000	0.000
202	A	201	SER	0	-0.021	-0.030	28.762	-0.303	-0.303	0.000	0.000	0.000	0.000
203	A	202	ASN	0	-0.021	-0.019	30.892	0.245	0.245	0.000	0.000	0.000	0.000
204	A	203	SER	0	0.019	-0.004	31.539	-0.398	-0.398	0.000	0.000	0.000	0.000
205	A	204	LYS	1	0.880	0.953	33.958	8.426	8.426	0.000	0.000	0.000	0.000
206	A	205	ARG	1	0.838	0.923	35.078	8.030	8.030	0.000	0.000	0.000	0.000
207	A	206	LEU	0	-0.032	-0.007	34.413	0.227	0.227	0.000	0.000	0.000	0.000
208	A	207	GLY	0	0.040	0.010	38.253	0.112	0.112	0.000	0.000	0.000	0.000
209	A	208	ASP	-1	-0.752	-0.886	38.183	-7.996	-7.996	0.000	0.000	0.000	0.000
210	A	209	GLN	0	-0.028	-0.018	33.174	0.213	0.213	0.000	0.000	0.000	0.000
211	A	210	ASN	0	-0.005	0.005	38.644	0.065	0.065	0.000	0.000	0.000	0.000
212	A	211	SER	0	-0.067	-0.046	41.922	0.270	0.270	0.000	0.000	0.000	0.000
213	A	212	LYS	1	0.843	0.928	39.526	7.836	7.836	0.000	0.000	0.000	0.000
214	A	213	LEU	0	-0.001	0.022	36.716	-0.022	-0.022	0.000	0.000	0.000	0.000
215	A	214	ALA	0	0.010	0.005	40.783	0.125	0.125	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.037	-0.004	39.587	0.131	0.131	0.000	0.000	0.000	0.000
217	A	216	GLY	0	0.066	0.041	39.427	-0.233	-0.233	0.000	0.000	0.000	0.000
218	A	217	ARG	1	0.808	0.891	40.497	7.396	7.396	0.000	0.000	0.000	0.000
219	A	218	GLY	0	0.057	0.025	42.362	0.023	0.023	0.000	0.000	0.000	0.000
220	A	219	ASP	-1	-0.921	-0.955	40.703	-7.452	-7.452	0.000	0.000	0.000	0.000
221	A	220	ASN	0	-0.044	-0.028	37.969	-0.279	-0.279	0.000	0.000	0.000	0.000
222	A	221	ALA	0	0.017	0.018	33.726	0.134	0.134	0.000	0.000	0.000	0.000
223	A	222	GLU	-1	-0.825	-0.886	33.989	-8.547	-8.547	0.000	0.000	0.000	0.000
224	A	223	THR	0	-0.006	0.001	29.393	-0.115	-0.115	0.000	0.000	0.000	0.000
225	A	224	TYR	0	-0.070	-0.038	31.958	-0.117	-0.117	0.000	0.000	0.000	0.000
226	A	225	THR	0	0.014	0.011	26.347	0.084	0.084	0.000	0.000	0.000	0.000
227	A	226	GLY	0	-0.005	-0.003	29.290	0.041	0.041	0.000	0.000	0.000	0.000
228	A	227	GLY	0	0.019	0.001	26.496	0.011	0.011	0.000	0.000	0.000	0.000
229	A	228	LEU	0	-0.045	-0.015	27.128	0.095	0.095	0.000	0.000	0.000	0.000
230	A	229	LYS	1	0.962	0.983	19.782	15.004	15.004	0.000	0.000	0.000	0.000
231	A	230	TYR	0	-0.042	-0.015	24.608	0.230	0.230	0.000	0.000	0.000	0.000
232	A	231	ASP	-1	-0.886	-0.953	19.069	-16.623	-16.623	0.000	0.000	0.000	0.000
233	A	232	ALA	0	0.050	0.023	22.414	-0.109	-0.109	0.000	0.000	0.000	0.000
234	A	233	ASN	0	-0.045	-0.027	23.883	0.018	0.018	0.000	0.000	0.000	0.000
235	A	234	ASN	0	-0.023	-0.004	22.167	-0.154	-0.154	0.000	0.000	0.000	0.000
236	A	235	ILE	0	-0.030	-0.006	23.477	0.023	0.023	0.000	0.000	0.000	0.000
237	A	236	TYR	0	-0.022	-0.014	18.954	-0.469	-0.469	0.000	0.000	0.000	0.000
238	A	237	LEU	0	-0.049	-0.030	22.834	0.402	0.402	0.000	0.000	0.000	0.000
239	A	238	ALA	0	0.025	0.019	23.037	0.016	0.016	0.000	0.000	0.000	0.000
240	A	239	THR	0	-0.062	-0.048	25.013	0.386	0.386	0.000	0.000	0.000	0.000
241	A	240	GLN	0	-0.002	-0.003	24.878	0.294	0.294	0.000	0.000	0.000	0.000
242	A	241	TYR	0	0.007	0.008	27.594	0.396	0.396	0.000	0.000	0.000	0.000
243	A	242	THR	0	0.026	-0.001	28.651	-0.110	-0.110	0.000	0.000	0.000	0.000
244	A	243	GLN	0	-0.049	-0.018	31.272	0.348	0.348	0.000	0.000	0.000	0.000
245	A	244	THR	0	-0.012	-0.022	31.172	-0.041	-0.041	0.000	0.000	0.000	0.000
246	A	245	TYR	0	0.030	0.013	34.338	0.360	0.360	0.000	0.000	0.000	0.000
247	A	246	ASN	0	-0.012	-0.007	35.968	-0.141	-0.141	0.000	0.000	0.000	0.000
248	A	247	ALA	0	0.035	0.012	31.667	-0.099	-0.099	0.000	0.000	0.000	0.000
249	A	248	THR	0	0.020	0.037	31.245	-0.375	-0.375	0.000	0.000	0.000	0.000
250	A	249	ARG	1	0.821	0.920	26.282	11.558	11.558	0.000	0.000	0.000	0.000
251	A	250	ALA	0	0.023	0.005	32.743	-0.050	-0.050	0.000	0.000	0.000	0.000
252	A	251	GLY	0	0.054	0.025	32.727	0.198	0.198	0.000	0.000	0.000	0.000
253	A	252	SER	0	-0.068	-0.052	33.093	-0.131	-0.131	0.000	0.000	0.000	0.000
254	A	253	LEU	0	0.018	0.004	35.156	0.166	0.166	0.000	0.000	0.000	0.000
255	A	254	GLY	0	-0.039	-0.022	36.599	0.238	0.238	0.000	0.000	0.000	0.000
256	A	255	PHE	0	-0.069	-0.028	31.833	-0.257	-0.257	0.000	0.000	0.000	0.000
257	A	256	ALA	0	0.044	0.018	36.033	0.260	0.260	0.000	0.000	0.000	0.000
258	A	257	ASN	0	-0.016	-0.022	37.730	-0.163	-0.163	0.000	0.000	0.000	0.000
259	A	258	LYS	1	0.896	0.963	38.771	7.840	7.840	0.000	0.000	0.000	0.000
260	A	259	ALA	0	0.003	0.007	34.789	0.074	0.074	0.000	0.000	0.000	0.000
261	A	260	GLN	0	-0.082	-0.055	35.016	0.090	0.090	0.000	0.000	0.000	0.000
262	A	261	ASN	0	0.040	0.041	28.995	0.424	0.424	0.000	0.000	0.000	0.000
263	A	262	PHE	0	-0.044	-0.030	30.605	0.105	0.105	0.000	0.000	0.000	0.000
264	A	263	GLU	-1	-0.733	-0.804	24.553	-12.690	-12.690	0.000	0.000	0.000	0.000
265	A	264	VAL	0	-0.022	0.001	27.409	0.030	0.030	0.000	0.000	0.000	0.000
266	A	265	VAL	0	0.050	0.032	22.217	0.118	0.118	0.000	0.000	0.000	0.000
267	A	266	ALA	0	-0.014	-0.009	25.441	0.056	0.056	0.000	0.000	0.000	0.000
268	A	267	GLN	0	0.010	-0.002	19.316	-0.500	-0.500	0.000	0.000	0.000	0.000
269	A	268	TYR	0	-0.020	-0.004	23.812	0.360	0.360	0.000	0.000	0.000	0.000
270	A	269	GLN	0	-0.019	-0.016	17.893	-1.109	-1.109	0.000	0.000	0.000	0.000
271	A	270	PHE	0	-0.011	-0.016	21.516	0.584	0.584	0.000	0.000	0.000	0.000
272	A	271	ASP	-1	-0.893	-0.947	20.970	-13.687	-13.687	0.000	0.000	0.000	0.000
273	A	272	PHE	0	-0.074	-0.040	21.049	-0.420	-0.420	0.000	0.000	0.000	0.000
274	A	273	GLY	0	0.061	0.029	17.971	-0.056	-0.056	0.000	0.000	0.000	0.000
275	A	274	LEU	0	-0.042	-0.013	18.320	-0.572	-0.572	0.000	0.000	0.000	0.000
276	A	275	ARG	1	0.918	0.963	15.926	18.178	18.178	0.000	0.000	0.000	0.000
277	A	276	PRO	0	-0.020	-0.004	20.584	-0.184	-0.184	0.000	0.000	0.000	0.000
278	A	277	SER	0	0.028	0.005	21.466	-0.302	-0.302	0.000	0.000	0.000	0.000
279	A	278	VAL	0	0.004	0.002	23.608	0.346	0.346	0.000	0.000	0.000	0.000
280	A	279	ALA	0	0.012	0.006	25.083	-0.174	-0.174	0.000	0.000	0.000	0.000
281	A	280	TYR	0	-0.050	-0.025	27.204	0.429	0.429	0.000	0.000	0.000	0.000
282	A	281	LEU	0	0.012	0.020	24.588	-0.159	-0.159	0.000	0.000	0.000	0.000
283	A	282	GLN	0	0.010	0.007	29.238	0.481	0.481	0.000	0.000	0.000	0.000
284	A	283	SER	0	-0.035	-0.036	31.528	-0.131	-0.131	0.000	0.000	0.000	0.000
285	A	284	LYS	1	0.860	0.930	33.381	8.231	8.231	0.000	0.000	0.000	0.000
286	A	285	GLY	0	0.046	0.016	37.127	-0.093	-0.093	0.000	0.000	0.000	0.000
287	A	286	LYS	1	0.824	0.896	38.631	7.653	7.653	0.000	0.000	0.000	0.000
288	A	287	ASP	-1	-0.900	-0.951	41.611	-7.175	-7.175	0.000	0.000	0.000	0.000
289	A	288	LEU	0	-0.017	0.006	39.574	-0.088	-0.088	0.000	0.000	0.000	0.000
290	A	289	GLU	-1	-0.781	-0.877	42.908	-7.279	-7.279	0.000	0.000	0.000	0.000
291	A	290	GLY	0	-0.041	-0.030	45.344	-0.083	-0.083	0.000	0.000	0.000	0.000
292	A	291	TYR	0	-0.024	-0.015	43.962	0.043	0.043	0.000	0.000	0.000	0.000
293	A	292	GLY	0	0.030	0.011	45.313	0.175	0.175	0.000	0.000	0.000	0.000
294	A	293	ASP	-1	-0.866	-0.930	43.304	-7.336	-7.336	0.000	0.000	0.000	0.000
295	A	294	GLN	0	-0.053	-0.025	40.766	0.078	0.078	0.000	0.000	0.000	0.000
296	A	295	ASP	-1	-0.805	-0.888	37.266	-8.242	-8.242	0.000	0.000	0.000	0.000
297	A	296	ILE	0	-0.033	-0.020	33.127	0.097	0.097	0.000	0.000	0.000	0.000
298	A	297	LEU	0	0.035	0.012	28.395	-0.132	-0.132	0.000	0.000	0.000	0.000
299	A	298	LYS	1	0.857	0.926	32.873	8.440	8.440	0.000	0.000	0.000	0.000
300	A	299	TYR	0	-0.004	-0.017	25.061	0.125	0.125	0.000	0.000	0.000	0.000
301	A	300	VAL	0	-0.033	-0.012	30.381	-0.075	-0.075	0.000	0.000	0.000	0.000
302	A	301	ASP	-1	-0.818	-0.917	23.839	-12.996	-12.996	0.000	0.000	0.000	0.000
303	A	302	VAL	0	-0.048	-0.031	26.872	0.211	0.211	0.000	0.000	0.000	0.000
304	A	303	GLY	0	0.075	0.047	23.815	0.105	0.105	0.000	0.000	0.000	0.000
305	A	304	ALA	0	-0.086	-0.046	22.093	0.162	0.162	0.000	0.000	0.000	0.000
306	A	305	THR	0	0.040	0.033	15.412	-0.412	-0.412	0.000	0.000	0.000	0.000
307	A	306	TYR	0	-0.070	-0.030	18.198	0.486	0.486	0.000	0.000	0.000	0.000
308	A	307	TYR	0	0.040	0.002	12.274	-0.365	-0.365	0.000	0.000	0.000	0.000
309	A	308	PHE	0	-0.011	-0.002	14.573	0.956	0.956	0.000	0.000	0.000	0.000
310	A	309	ASN	0	-0.024	-0.033	11.012	-1.322	-1.322	0.000	0.000	0.000	0.000
311	A	310	LYS	1	0.945	0.966	8.046	33.272	33.272	0.000	0.000	0.000	0.000
312	A	311	ASN	0	-0.051	-0.014	5.164	0.284	0.284	0.000	0.000	0.000	0.000
313	A	312	MET	0	-0.002	0.026	7.910	-1.330	-1.330	0.000	0.000	0.000	0.000
314	A	313	SER	0	-0.011	-0.006	11.324	1.492	1.492	0.000	0.000	0.000	0.000
315	A	314	THR	0	-0.050	-0.032	13.945	0.162	0.162	0.000	0.000	0.000	0.000
316	A	315	TYR	0	0.018	-0.023	15.260	0.409	0.409	0.000	0.000	0.000	0.000
317	A	316	VAL	0	-0.029	-0.012	19.221	0.334	0.334	0.000	0.000	0.000	0.000
318	A	317	ASP	-1	-0.748	-0.893	21.677	-14.350	-14.350	0.000	0.000	0.000	0.000
319	A	318	TYR	0	-0.105	-0.065	23.856	0.373	0.373	0.000	0.000	0.000	0.000
320	A	319	LYS	1	0.935	0.988	26.575	11.625	11.625	0.000	0.000	0.000	0.000
321	A	320	ILE	0	0.006	0.006	28.251	0.289	0.289	0.000	0.000	0.000	0.000
322	A	321	ASN	0	-0.042	-0.053	31.968	0.004	0.004	0.000	0.000	0.000	0.000
323	A	322	LEU	0	-0.049	-0.034	33.411	0.286	0.286	0.000	0.000	0.000	0.000
324	A	323	LEU	0	-0.061	-0.025	34.169	0.222	0.222	0.000	0.000	0.000	0.000
325	A	324	ASP	-1	-0.917	-0.947	37.627	-7.477	-7.477	0.000	0.000	0.000	0.000
326	A	325	ASP	-1	-0.825	-0.887	40.218	-8.058	-8.058	0.000	0.000	0.000	0.000
327	A	326	ASN	0	-0.057	-0.039	42.049	0.165	0.165	0.000	0.000	0.000	0.000
328	A	327	SER	0	-0.012	-0.017	43.100	-0.119	-0.119	0.000	0.000	0.000	0.000
329	A	328	PHE	0	-0.003	-0.003	37.950	-0.056	-0.056	0.000	0.000	0.000	0.000
330	A	329	THR	0	0.037	0.011	38.305	-0.072	-0.072	0.000	0.000	0.000	0.000
331	A	330	HIS	0	0.019	0.017	38.375	-0.233	-0.233	0.000	0.000	0.000	0.000
332	A	331	ASN	0	-0.043	-0.037	40.038	-0.074	-0.074	0.000	0.000	0.000	0.000
333	A	332	ALA	0	-0.035	-0.006	36.625	-0.064	-0.064	0.000	0.000	0.000	0.000
334	A	333	GLY	0	0.013	0.021	35.688	-0.273	-0.273	0.000	0.000	0.000	0.000
335	A	334	ILE	0	-0.087	-0.045	33.027	-0.311	-0.311	0.000	0.000	0.000	0.000
336	A	335	SER	0	-0.014	-0.027	31.356	0.242	0.242	0.000	0.000	0.000	0.000
337	A	336	THR	0	-0.013	-0.032	33.263	-0.230	-0.230	0.000	0.000	0.000	0.000
338	A	337	ASP	-1	-0.874	-0.930	33.367	-8.894	-8.894	0.000	0.000	0.000	0.000
339	A	338	ASP	-1	-0.796	-0.878	32.060	-9.733	-9.733	0.000	0.000	0.000	0.000
340	A	339	VAL	0	-0.055	-0.006	26.507	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	340	VAL	0	-0.033	-0.006	26.723	-0.142	-0.142	0.000	0.000	0.000	0.000
342	A	341	ALA	0	0.019	0.015	21.711	-0.053	-0.053	0.000	0.000	0.000	0.000
343	A	342	LEU	0	-0.028	-0.025	22.300	0.173	0.173	0.000	0.000	0.000	0.000
344	A	343	GLY	0	0.062	0.037	18.482	0.072	0.072	0.000	0.000	0.000	0.000
345	A	344	LEU	0	-0.084	-0.025	15.987	0.140	0.140	0.000	0.000	0.000	0.000
346	A	345	VAL	0	0.016	0.017	10.377	-0.509	-0.509	0.000	0.000	0.000	0.000
347	A	346	TYR	0	0.002	-0.011	7.602	-0.349	-0.349	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)