FMO DATABASE

FMODB ID: N695Q

Calculation Name: 7W3W-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7W3W

Chain ID: A

ChEMBL ID:

UniProt ID:

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	309
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4412267.728902
FMO2-HF: Nuclear repulsion	4296422.674373
FMO2-HF: Total energy	-115845.054529
FMO2-MP2: Total energy	-116189.1444

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:GLN)

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

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.
-48.308	-39.663	5.311	-6.226	-7.73	-0.03

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.829 / q_NPA : 0.907

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	ILE	0	0.024	0.017	3.852	2.924	5.160	-0.022	-1.111	-1.104	-0.005
26	A	26	GLY	0	-0.012	0.004	4.613	-3.667	-3.519	-0.001	-0.027	-0.120	0.000
27	A	27	ILE	0	-0.116	-0.058	2.339	-40.673	-35.449	1.201	-3.163	-3.261	-0.045
28	A	28	LYS	1	0.892	0.936	3.696	45.219	45.883	0.001	-0.253	-0.412	0.000
236	A	236	LYS	1	0.828	0.931	4.207	37.933	38.215	-0.001	-0.011	-0.270	0.000
239	A	239	GLN	0	0.025	0.006	2.079	-3.752	-3.661	4.133	-1.661	-2.563	0.020
4	A	4	THR	0	-0.042	-0.007	6.573	-0.379	-0.379	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.018	0.000	10.226	1.017	1.017	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.042	-0.071	13.079	0.122	0.122	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.012	-0.022	16.697	0.109	0.109	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.032	0.011	18.857	0.419	0.419	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.769	0.871	20.531	14.024	14.024	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.049	0.014	21.478	-0.481	-0.481	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.864	-0.948	19.276	-16.338	-16.338	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.048	-0.032	20.735	-0.555	-0.555	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.028	0.011	21.134	0.125	0.125	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.010	-0.007	16.634	-0.449	-0.449	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.866	0.926	16.671	16.860	16.860	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.035	0.007	16.093	-1.229	-1.229	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.015	0.005	15.512	-0.823	-0.823	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.016	-0.006	12.108	-1.227	-1.227	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.864	-0.900	11.569	-22.070	-22.070	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.001	-0.016	12.128	-1.638	-1.638	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.036	0.021	7.294	-1.011	-1.011	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.845	-0.913	7.480	-35.870	-35.870	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.802	0.894	7.652	25.804	25.804	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.012	0.023	10.425	1.567	1.567	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.002	0.002	6.541	-1.922	-1.922	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.046	0.005	5.805	-0.550	-0.550	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.051	-0.013	7.456	2.115	2.115	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.030	0.012	10.787	0.865	0.865	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.936	0.991	14.323	15.587	15.587	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.050	0.012	17.360	0.089	0.089	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.002	-0.008	20.401	0.220	0.220	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.805	-0.897	23.586	-11.047	-11.047	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.014	-0.006	24.156	-0.488	-0.488	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.036	0.031	24.835	-0.264	-0.264	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.005	-0.005	26.653	0.146	0.146	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.025	-0.016	20.195	-0.164	-0.164	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.004	0.011	22.234	-0.402	-0.402	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.035	0.009	24.061	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.013	0.006	20.878	-0.038	-0.038	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.020	-0.015	17.730	-0.235	-0.235	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.026	-0.014	21.606	-0.071	-0.071	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.947	-0.953	24.833	-10.879	-10.879	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.806	-0.863	18.605	-15.550	-15.550	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.035	0.015	21.660	0.079	0.079	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.034	-0.038	19.286	-0.660	-0.660	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.834	0.912	18.183	11.776	11.776	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.018	-0.007	16.791	-0.798	-0.798	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.022	-0.014	13.083	-0.552	-0.552	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.002	-0.001	11.798	-2.006	-2.006	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.790	-0.874	8.125	-27.429	-27.429	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.020	-0.018	10.932	0.906	0.906	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.021	-0.006	13.400	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	56	TRP	0	0.007	-0.011	17.031	-0.204	-0.204	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.042	0.028	18.884	0.083	0.083	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.003	-0.029	22.650	-0.272	-0.272	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.798	-0.871	25.769	-9.521	-9.521	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.038	0.029	27.021	-0.346	-0.346	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.061	0.043	28.281	-0.066	-0.066	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.042	-0.026	26.126	0.025	0.025	0.000	0.000	0.000	0.000
63	A	63	MET	0	-0.025	0.005	20.568	-0.374	-0.374	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.091	0.047	25.169	-0.140	-0.140	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.042	-0.011	27.534	0.151	0.151	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.022	-0.007	20.980	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.018	-0.007	24.401	-0.184	-0.184	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.005	-0.002	25.697	0.122	0.122	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.050	-0.013	25.839	0.188	0.188	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.004	0.007	25.215	-0.129	-0.129	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.007	-0.009	20.932	-0.334	-0.334	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.024	0.003	19.479	-0.786	-0.786	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.020	-0.027	16.445	0.601	0.601	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.041	-0.012	18.494	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.003	0.004	16.032	-0.702	-0.702	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.021	-0.004	14.409	0.759	0.759	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.892	-0.962	17.640	-11.342	-11.342	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.022	-0.011	17.806	0.311	0.311	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.002	0.007	16.104	0.026	0.026	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.043	0.017	19.125	0.511	0.511	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.859	0.946	22.406	11.246	11.246	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.043	-0.020	21.875	0.646	0.646	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.015	0.006	22.481	0.083	0.083	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.029	0.011	26.598	0.238	0.238	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.870	-0.921	29.238	-8.952	-8.952	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.001	0.006	30.605	-0.148	-0.148	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.033	-0.021	26.214	-0.110	-0.110	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.002	-0.019	24.989	-0.835	-0.835	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.041	0.058	24.587	0.451	0.451	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.991	0.986	26.200	8.943	8.943	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.041	-0.025	26.189	0.090	0.090	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.070	0.025	22.525	-0.273	-0.273	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.059	-0.026	21.056	-0.331	-0.331	0.000	0.000	0.000	0.000
94	A	94	TRP	0	-0.027	-0.036	20.602	-0.748	-0.748	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.030	0.016	19.561	0.430	0.430	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.014	0.000	21.765	-0.318	-0.318	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.015	0.000	19.884	-0.221	-0.221	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.023	-0.042	21.619	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.068	0.033	25.193	0.041	0.041	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.746	0.856	26.938	11.205	11.205	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.029	0.025	30.714	0.099	0.099	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.802	0.901	34.211	8.168	8.168	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.039	0.024	37.695	0.015	0.015	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.003	0.009	40.421	0.020	0.020	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.003	-0.009	42.506	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.004	-0.018	44.288	0.154	0.154	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.060	0.029	47.543	-0.066	-0.066	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.038	-0.041	48.296	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.948	-0.975	51.058	-6.044	-6.044	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.786	0.872	51.710	6.236	6.236	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.017	0.000	52.102	0.059	0.059	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.041	-0.040	52.258	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.025	0.005	49.455	-0.051	-0.051	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.850	-0.902	50.750	-5.991	-5.991	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.878	-0.933	53.197	-5.678	-5.678	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.050	-0.010	47.417	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	PRO	0	-0.056	-0.005	49.856	0.055	0.055	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.039	0.013	49.764	-0.129	-0.129	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.032	-0.056	47.711	-0.141	-0.141	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.005	0.002	44.768	0.095	0.095	0.000	0.000	0.000	0.000
121	A	121	PHE	0	-0.025	-0.030	47.169	0.083	0.083	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.790	-0.897	50.384	-5.956	-5.956	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.033	-0.018	48.045	0.105	0.105	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.045	-0.040	52.330	0.083	0.083	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.023	0.001	54.655	0.134	0.134	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.854	-0.933	57.195	-5.146	-5.146	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.828	0.923	56.173	5.678	5.678	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.043	-0.052	53.372	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.016	0.011	55.484	-0.061	-0.061	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.036	-0.013	56.528	0.056	0.056	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.833	0.908	54.643	5.682	5.682	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.010	0.000	49.576	-0.139	-0.139	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.018	0.007	47.822	0.067	0.067	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.005	-0.004	45.729	-0.079	-0.079	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.024	0.006	41.880	0.023	0.023	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.033	0.032	41.930	-0.222	-0.222	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.026	0.011	40.891	-0.102	-0.102	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.022	-0.008	36.400	-0.321	-0.321	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.074	0.030	34.673	0.078	0.078	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.011	0.001	34.954	-0.034	-0.034	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.026	0.014	35.780	0.066	0.066	0.000	0.000	0.000	0.000
142	A	142	GLN	0	0.001	-0.013	37.356	-0.055	-0.055	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.013	-0.018	33.028	0.195	0.195	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.012	0.000	36.097	0.018	0.018	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.034	0.014	38.690	0.128	0.128	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.025	-0.011	36.683	0.164	0.164	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.039	0.024	37.316	0.059	0.059	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.031	0.004	39.031	0.153	0.153	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.743	0.843	40.620	7.531	7.531	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.033	-0.014	37.608	0.127	0.127	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.025	0.026	40.911	0.131	0.131	0.000	0.000	0.000	0.000
152	A	152	HIS	0	-0.010	-0.018	43.084	0.314	0.314	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.034	0.028	45.288	0.178	0.178	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.809	-0.904	45.138	-6.900	-6.900	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.922	-0.958	47.596	-5.824	-5.824	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.894	0.955	49.620	6.328	6.328	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.023	-0.001	44.963	-0.041	-0.041	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.023	-0.014	48.112	0.015	0.015	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.006	0.000	50.353	0.067	0.067	0.000	0.000	0.000	0.000
160	A	160	TRP	0	0.011	0.010	45.799	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.013	-0.014	45.843	0.023	0.023	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.921	0.964	50.003	5.873	5.873	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.016	0.011	53.686	0.077	0.077	0.000	0.000	0.000	0.000
164	A	164	MET	0	-0.003	-0.007	48.991	0.093	0.093	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.846	0.950	52.452	5.897	5.897	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.049	-0.013	53.965	0.073	0.073	0.000	0.000	0.000	0.000
167	A	167	ASN	0	0.018	0.001	55.032	0.170	0.170	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.023	-0.014	55.520	-0.049	-0.049	0.000	0.000	0.000	0.000
169	A	169	PRO	0	0.004	0.025	50.789	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.864	0.931	51.475	5.956	5.956	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.007	-0.012	47.522	-0.143	-0.143	0.000	0.000	0.000	0.000
172	A	172	TYR	0	-0.023	-0.042	44.917	-0.038	-0.038	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.945	0.968	40.821	7.469	7.469	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.003	-0.004	38.261	-0.070	-0.070	0.000	0.000	0.000	0.000
175	A	175	ASN	0	0.047	0.034	36.599	0.290	0.290	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.019	0.007	37.473	0.072	0.072	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.006	-0.022	39.973	0.163	0.163	0.000	0.000	0.000	0.000
178	A	178	GLN	0	0.022	0.013	42.172	0.248	0.248	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.009	0.006	40.465	0.117	0.117	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.040	-0.044	43.663	-0.074	-0.074	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.031	0.024	45.402	0.131	0.131	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.032	-0.010	45.544	0.141	0.141	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.017	0.003	47.651	0.118	0.118	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.880	-0.938	48.936	-6.534	-6.534	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.007	0.000	51.486	0.134	0.134	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.915	-0.917	51.178	-6.225	-6.225	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.078	-0.029	47.639	0.086	0.086	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.781	-0.869	51.576	-5.972	-5.972	0.000	0.000	0.000	0.000
189	A	189	PHE	0	0.015	0.001	48.540	-0.071	-0.071	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.013	0.007	44.704	0.028	0.028	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.012	0.027	43.131	-0.095	-0.095	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.015	-0.004	39.365	-0.104	-0.104	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.006	-0.003	33.578	0.127	0.127	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.044	0.021	32.264	-0.069	-0.069	0.000	0.000	0.000	0.000
195	A	195	TYR	0	0.024	0.022	31.427	0.107	0.107	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.072	-0.047	33.462	-0.159	-0.159	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.068	0.045	36.158	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.005	-0.005	34.330	0.091	0.091	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.930	0.973	30.957	9.918	9.918	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.017	-0.005	36.216	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.011	0.008	39.115	0.108	0.108	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.030	-0.014	35.593	0.058	0.058	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.038	-0.009	37.617	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.004	-0.014	39.671	0.196	0.196	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.031	0.020	42.094	0.032	0.032	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.059	-0.032	43.202	0.085	0.085	0.000	0.000	0.000	0.000
207	A	207	PHE	0	0.000	0.004	44.106	0.139	0.139	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.034	0.043	46.131	-0.078	-0.078	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.019	-0.020	44.911	0.090	0.090	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.906	0.961	43.872	6.902	6.902	0.000	0.000	0.000	0.000
211	A	211	GLN	0	-0.012	-0.026	37.181	0.080	0.080	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.029	-0.009	42.418	-0.085	-0.085	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.029	0.013	37.751	-0.152	-0.152	0.000	0.000	0.000	0.000
214	A	214	PHE	0	0.013	0.002	43.192	0.153	0.153	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.004	-0.006	44.907	-0.093	-0.093	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.880	-0.941	43.348	-7.199	-7.199	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.003	0.014	41.606	0.136	0.136	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.767	-0.857	42.666	-6.911	-6.911	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.006	-0.014	40.095	-0.195	-0.195	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.047	-0.031	41.128	-0.159	-0.159	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.027	-0.006	39.724	-0.114	-0.114	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.013	0.000	35.275	-0.200	-0.200	0.000	0.000	0.000	0.000
223	A	223	VAL	0	0.035	0.004	30.974	-0.115	-0.115	0.000	0.000	0.000	0.000
224	A	224	ASN	0	0.010	0.008	30.112	-0.355	-0.355	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.040	0.004	26.110	-0.106	-0.106	0.000	0.000	0.000	0.000
226	A	226	ALA	0	-0.054	-0.017	23.144	-0.019	-0.019	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.013	0.020	22.449	-0.484	-0.484	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.013	-0.027	16.336	-0.403	-0.403	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.046	0.019	17.694	0.443	0.443	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.024	0.013	12.816	-0.922	-0.922	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.011	0.019	14.440	1.185	1.185	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.846	0.907	14.702	11.643	11.643	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.026	-0.002	15.333	0.082	0.082	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.045	-0.037	9.817	-0.631	-0.631	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.931	0.951	8.919	18.830	18.830	0.000	0.000	0.000	0.000
237	A	237	GLN	0	0.033	0.020	6.720	-1.099	-1.099	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.027	0.011	6.127	0.156	0.156	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.003	-0.002	6.802	-0.065	-0.065	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.003	-0.002	9.603	1.162	1.162	0.000	0.000	0.000	0.000
242	A	242	GLN	0	0.030	0.017	6.672	-0.530	-0.530	0.000	0.000	0.000	0.000
243	A	243	PHE	0	-0.006	-0.008	9.625	0.803	0.803	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.006	0.001	11.146	1.374	1.374	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.889	-0.962	12.930	-18.962	-18.962	0.000	0.000	0.000	0.000
246	A	246	TYR	0	-0.019	-0.008	12.591	0.717	0.717	0.000	0.000	0.000	0.000
247	A	247	MET	0	-0.035	-0.004	14.516	1.214	1.214	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.003	0.014	17.062	1.027	1.027	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.050	-0.022	17.257	0.786	0.786	0.000	0.000	0.000	0.000
250	A	250	PRO	0	0.062	0.001	19.268	0.108	0.108	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.005	0.013	19.344	0.476	0.476	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.009	0.014	18.091	0.363	0.363	0.000	0.000	0.000	0.000
253	A	253	GLN	0	0.024	0.001	20.249	1.156	1.156	0.000	0.000	0.000	0.000
254	A	254	GLN	0	0.010	-0.003	23.309	0.544	0.544	0.000	0.000	0.000	0.000
255	A	255	TYR	0	0.000	0.003	22.197	0.383	0.383	0.000	0.000	0.000	0.000
256	A	256	PHE	0	0.020	-0.016	19.325	0.314	0.314	0.000	0.000	0.000	0.000
257	A	257	THR	0	0.011	0.006	25.110	0.550	0.550	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.018	-0.010	27.950	0.380	0.380	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.063	-0.015	25.862	0.244	0.244	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.060	-0.022	24.689	0.184	0.184	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.019	0.021	27.994	0.352	0.352	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.788	-0.843	26.083	-11.712	-11.712	0.000	0.000	0.000	0.000
263	A	263	TYR	0	0.044	0.014	29.473	-0.059	-0.059	0.000	0.000	0.000	0.000
264	A	264	PRO	0	0.001	0.010	26.363	-0.412	-0.412	0.000	0.000	0.000	0.000
265	A	265	VAL	0	0.002	-0.028	23.394	0.410	0.410	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.014	0.002	23.314	0.050	0.050	0.000	0.000	0.000	0.000
267	A	267	GLN	0	0.055	0.043	26.549	0.075	0.075	0.000	0.000	0.000	0.000
268	A	268	GLY	0	-0.017	-0.034	27.579	-0.428	-0.428	0.000	0.000	0.000	0.000
269	A	269	ILE	0	-0.080	-0.026	25.033	-0.343	-0.343	0.000	0.000	0.000	0.000
270	A	270	ILE	0	0.003	0.001	28.909	0.392	0.392	0.000	0.000	0.000	0.000
271	A	271	PRO	0	0.047	0.021	31.285	-0.238	-0.238	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.003	-0.006	32.260	0.410	0.410	0.000	0.000	0.000	0.000
273	A	273	PRO	0	0.026	-0.008	34.232	0.155	0.155	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.044	-0.014	37.096	0.231	0.231	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.063	-0.024	32.474	0.081	0.081	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.026	0.027	36.652	0.119	0.119	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.925	-0.970	35.704	-8.508	-8.508	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.037	-0.019	29.858	0.075	0.075	0.000	0.000	0.000	0.000
279	A	279	ASP	-1	-0.843	-0.929	33.949	-8.857	-8.857	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.029	0.007	36.548	0.133	0.133	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.030	-0.005	32.832	0.129	0.129	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.073	-0.049	32.345	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	GLN	0	-0.057	-0.020	36.349	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	284	ALA	0	0.002	0.005	39.218	0.153	0.153	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.015	-0.008	36.248	0.132	0.132	0.000	0.000	0.000	0.000
286	A	286	PRO	0	-0.073	0.002	37.759	0.082	0.082	0.000	0.000	0.000	0.000
287	A	287	SER	0	0.010	-0.026	36.766	-0.165	-0.165	0.000	0.000	0.000	0.000
288	A	288	ILE	0	-0.075	-0.044	35.375	0.230	0.230	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.881	-0.942	32.466	-9.480	-9.480	0.000	0.000	0.000	0.000
290	A	290	LEU	0	0.006	-0.014	29.518	0.073	0.073	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.829	-0.900	27.807	-10.907	-10.907	0.000	0.000	0.000	0.000
292	A	292	GLN	0	-0.033	-0.022	30.540	-0.029	-0.029	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.052	-0.023	32.455	0.255	0.255	0.000	0.000	0.000	0.000
294	A	294	ALA	0	0.021	0.007	31.528	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.829	-0.891	33.133	-7.714	-7.714	0.000	0.000	0.000	0.000
296	A	296	LEU	0	0.046	0.014	34.512	0.203	0.203	0.000	0.000	0.000	0.000
297	A	297	GLN	0	-0.023	-0.014	37.142	0.247	0.247	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.020	0.004	39.669	0.208	0.208	0.000	0.000	0.000	0.000
299	A	299	THR	0	-0.005	-0.021	39.386	0.259	0.259	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.003	-0.011	38.449	0.177	0.177	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.739	0.864	42.463	6.534	6.534	0.000	0.000	0.000	0.000
302	A	302	LEU	0	0.033	0.016	45.204	0.163	0.163	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.003	-0.004	42.491	0.129	0.129	0.000	0.000	0.000	0.000
304	A	304	ARG	1	0.946	0.990	43.423	7.078	7.078	0.000	0.000	0.000	0.000
305	A	305	ASP	-1	-0.826	-0.883	48.536	-6.170	-6.170	0.000	0.000	0.000	0.000
306	A	306	ALA	0	-0.030	-0.026	49.658	0.162	0.162	0.000	0.000	0.000	0.000
307	A	307	GLY	0	-0.027	-0.006	51.072	0.099	0.099	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.083	-0.064	47.495	0.040	0.040	0.000	0.000	0.000	0.000
309	A	309	LEU	-1	-0.935	-0.964	42.479	-6.799	-6.799	0.000	0.000	0.000	0.000

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