FMO DATABASE

FMODB ID: 5GMMZ

Calculation Name: 1XG7-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XG7

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U2D5

Base Structure: X-ray

Registration Date: 2025-10-11

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	245
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3493186.877482
FMO2-HF: Nuclear repulsion	3393739.135438
FMO2-HF: Total energy	-99447.742043
FMO2-MP2: Total energy	-99740.666037

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:-2:HIS)

Summations of interaction energy for fragment #1(A:-2:HIS)

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.
36.447	46.109	6.013	-4.648	-11.024	-0.03

Interaction energy analysis for fragmet #1(A:-2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.844 / q_NPA : 0.915

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	0	GLY	0	0.057	0.030	3.834	1.257	2.737	-0.022	-0.628	-0.830	0.000
190	A	187	THR	0	-0.029	-0.027	2.586	-11.815	-9.919	0.475	-1.040	-1.330	-0.011
191	A	188	GLN	0	0.026	0.014	3.321	5.238	5.855	0.021	-0.147	-0.490	0.000
192	A	189	GLU	-1	-0.889	-0.927	2.533	-73.109	-67.341	5.426	-3.625	-7.569	-0.020
193	A	190	LYS	1	0.859	0.925	3.674	30.359	30.041	0.110	0.834	-0.625	0.001
200	A	197	LYS	1	0.843	0.914	3.484	52.772	52.991	0.003	-0.042	-0.180	0.000
4	A	1	SER	0	0.026	0.008	6.950	0.535	0.535	0.000	0.000	0.000	0.000
5	A	2	ARG	1	0.852	0.883	9.756	25.562	25.562	0.000	0.000	0.000	0.000
6	A	3	GLU	-1	-0.807	-0.900	13.275	-17.296	-17.296	0.000	0.000	0.000	0.000
7	A	4	LEU	0	-0.004	0.000	10.321	0.674	0.674	0.000	0.000	0.000	0.000
8	A	5	VAL	0	-0.020	-0.009	12.197	0.982	0.982	0.000	0.000	0.000	0.000
9	A	6	GLU	-1	-0.806	-0.894	14.784	-13.817	-13.817	0.000	0.000	0.000	0.000
10	A	7	ILE	0	0.002	0.014	16.888	0.936	0.936	0.000	0.000	0.000	0.000
11	A	8	ILE	0	-0.015	-0.012	14.737	0.689	0.689	0.000	0.000	0.000	0.000
12	A	9	LYS	1	0.840	0.903	18.549	15.055	15.055	0.000	0.000	0.000	0.000
13	A	10	GLY	0	0.003	0.010	20.249	0.656	0.656	0.000	0.000	0.000	0.000
14	A	11	ILE	0	-0.074	-0.022	20.786	0.755	0.755	0.000	0.000	0.000	0.000
15	A	12	GLY	0	0.072	0.046	22.458	0.551	0.551	0.000	0.000	0.000	0.000
16	A	13	ILE	0	-0.050	-0.044	22.675	-0.219	-0.219	0.000	0.000	0.000	0.000
17	A	14	GLU	-1	-0.881	-0.945	24.576	-11.292	-11.292	0.000	0.000	0.000	0.000
18	A	15	GLY	0	0.072	0.033	26.270	0.298	0.298	0.000	0.000	0.000	0.000
19	A	16	ALA	0	-0.001	-0.008	22.908	0.046	0.046	0.000	0.000	0.000	0.000
20	A	17	LYS	1	0.824	0.912	24.943	9.760	9.760	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.845	-0.913	28.227	-9.388	-9.388	0.000	0.000	0.000	0.000
22	A	19	VAL	0	0.013	0.007	25.140	0.272	0.272	0.000	0.000	0.000	0.000
23	A	20	GLU	-1	-0.770	-0.852	24.725	-11.841	-11.841	0.000	0.000	0.000	0.000
24	A	21	GLU	-1	-0.816	-0.903	28.552	-9.360	-9.360	0.000	0.000	0.000	0.000
25	A	22	LYS	1	0.796	0.897	31.624	9.429	9.429	0.000	0.000	0.000	0.000
26	A	23	VAL	0	-0.021	0.004	28.611	0.140	0.140	0.000	0.000	0.000	0.000
27	A	24	ASP	-1	-0.802	-0.856	27.352	-11.096	-11.096	0.000	0.000	0.000	0.000
28	A	25	ARG	1	0.932	0.940	29.743	9.924	9.924	0.000	0.000	0.000	0.000
29	A	26	GLN	0	-0.076	-0.051	28.046	0.362	0.362	0.000	0.000	0.000	0.000
30	A	27	PHE	0	0.042	0.027	30.831	0.275	0.275	0.000	0.000	0.000	0.000
31	A	28	TYR	0	0.013	0.001	32.564	0.316	0.316	0.000	0.000	0.000	0.000
32	A	29	ALA	0	-0.011	-0.005	34.960	0.269	0.269	0.000	0.000	0.000	0.000
33	A	30	LEU	0	-0.035	-0.024	32.340	0.223	0.223	0.000	0.000	0.000	0.000
34	A	31	GLN	0	0.009	0.009	36.285	0.365	0.365	0.000	0.000	0.000	0.000
35	A	32	TYR	0	-0.007	-0.009	38.546	0.233	0.233	0.000	0.000	0.000	0.000
36	A	33	LEU	0	-0.031	-0.014	38.140	0.153	0.153	0.000	0.000	0.000	0.000
37	A	34	PHE	0	-0.004	-0.002	39.424	0.164	0.164	0.000	0.000	0.000	0.000
38	A	35	ARG	1	0.915	0.964	41.288	7.155	7.155	0.000	0.000	0.000	0.000
39	A	36	HIS	0	-0.062	-0.019	44.254	0.312	0.312	0.000	0.000	0.000	0.000
40	A	37	GLN	0	-0.027	-0.015	41.910	0.072	0.072	0.000	0.000	0.000	0.000
41	A	38	ASP	-1	-0.739	-0.864	44.132	-7.046	-7.046	0.000	0.000	0.000	0.000
42	A	39	PRO	0	0.008	-0.011	41.671	-0.219	-0.219	0.000	0.000	0.000	0.000
43	A	40	GLU	-1	-0.828	-0.906	40.059	-7.577	-7.577	0.000	0.000	0.000	0.000
44	A	41	MET	0	0.023	0.011	39.438	-0.352	-0.352	0.000	0.000	0.000	0.000
45	A	42	PHE	0	-0.007	-0.002	36.578	-0.249	-0.249	0.000	0.000	0.000	0.000
46	A	43	ILE	0	0.013	0.004	34.278	-0.288	-0.288	0.000	0.000	0.000	0.000
47	A	44	LYS	1	0.810	0.896	34.722	7.341	7.341	0.000	0.000	0.000	0.000
48	A	45	LEU	0	0.025	0.006	35.304	-0.237	-0.237	0.000	0.000	0.000	0.000
49	A	46	VAL	0	-0.003	0.009	31.592	-0.228	-0.228	0.000	0.000	0.000	0.000
50	A	47	ILE	0	-0.002	0.011	30.235	-0.426	-0.426	0.000	0.000	0.000	0.000
51	A	48	ALA	0	0.014	0.003	30.525	-0.315	-0.315	0.000	0.000	0.000	0.000
52	A	49	ASN	0	0.077	0.046	31.789	0.031	0.031	0.000	0.000	0.000	0.000
53	A	50	SER	0	-0.018	-0.004	27.279	-0.302	-0.302	0.000	0.000	0.000	0.000
54	A	51	LEU	0	-0.024	-0.005	26.246	-0.462	-0.462	0.000	0.000	0.000	0.000
55	A	52	VAL	0	0.017	0.006	27.779	-0.195	-0.195	0.000	0.000	0.000	0.000
56	A	53	SER	0	0.013	0.008	27.143	0.168	0.168	0.000	0.000	0.000	0.000
57	A	54	TYR	0	-0.058	-0.036	23.970	-0.641	-0.641	0.000	0.000	0.000	0.000
58	A	55	GLN	0	-0.002	-0.005	24.234	0.584	0.584	0.000	0.000	0.000	0.000
59	A	56	LEU	0	0.019	0.027	26.639	0.286	0.286	0.000	0.000	0.000	0.000
60	A	57	THR	0	-0.081	-0.065	29.656	-0.133	-0.133	0.000	0.000	0.000	0.000
61	A	58	GLY	0	0.030	0.009	31.267	0.319	0.319	0.000	0.000	0.000	0.000
62	A	59	ARG	1	0.819	0.901	30.030	9.125	9.125	0.000	0.000	0.000	0.000
63	A	60	GLY	0	0.043	0.015	28.712	0.188	0.188	0.000	0.000	0.000	0.000
64	A	61	GLU	-1	-0.744	-0.856	29.660	-9.718	-9.718	0.000	0.000	0.000	0.000
65	A	62	ASP	-1	-0.800	-0.900	32.205	-8.696	-8.696	0.000	0.000	0.000	0.000
66	A	63	TRP	0	-0.046	-0.023	30.346	0.392	0.392	0.000	0.000	0.000	0.000
67	A	64	TRP	0	0.030	0.016	28.828	0.279	0.279	0.000	0.000	0.000	0.000
68	A	65	TRP	0	0.034	0.016	33.997	0.316	0.316	0.000	0.000	0.000	0.000
69	A	66	GLU	-1	-0.837	-0.895	36.878	-7.968	-7.968	0.000	0.000	0.000	0.000
70	A	67	PHE	0	0.009	-0.004	35.725	0.201	0.201	0.000	0.000	0.000	0.000
71	A	68	ALA	0	0.024	0.018	37.680	0.190	0.190	0.000	0.000	0.000	0.000
72	A	69	ARG	1	0.949	0.987	39.474	7.937	7.937	0.000	0.000	0.000	0.000
73	A	70	TYR	0	-0.034	-0.005	40.796	0.239	0.239	0.000	0.000	0.000	0.000
74	A	71	PHE	0	0.033	0.006	38.486	0.166	0.166	0.000	0.000	0.000	0.000
75	A	72	SER	0	0.006	-0.005	42.641	0.038	0.038	0.000	0.000	0.000	0.000
76	A	73	GLY	0	-0.018	-0.010	44.895	0.091	0.091	0.000	0.000	0.000	0.000
77	A	74	ARG	1	0.806	0.914	44.065	6.996	6.996	0.000	0.000	0.000	0.000
78	A	75	GLU	-1	-0.824	-0.901	46.268	-6.570	-6.570	0.000	0.000	0.000	0.000
79	A	76	VAL	0	-0.113	-0.079	42.180	-0.081	-0.081	0.000	0.000	0.000	0.000
80	A	77	ASP	-1	-0.773	-0.862	45.661	-6.476	-6.476	0.000	0.000	0.000	0.000
81	A	78	SER	0	-0.071	-0.046	41.859	-0.126	-0.126	0.000	0.000	0.000	0.000
82	A	79	ILE	0	0.069	0.017	37.332	0.011	0.011	0.000	0.000	0.000	0.000
83	A	80	TRP	0	-0.025	-0.041	38.096	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	81	LYS	1	0.850	0.906	39.491	6.493	6.493	0.000	0.000	0.000	0.000
85	A	82	ALA	0	0.029	0.019	41.649	0.053	0.053	0.000	0.000	0.000	0.000
86	A	83	TYR	0	-0.024	-0.065	35.060	-0.024	-0.024	0.000	0.000	0.000	0.000
87	A	84	GLY	0	-0.033	-0.014	39.294	-0.101	-0.101	0.000	0.000	0.000	0.000
88	A	85	GLU	-1	-0.850	-0.907	41.034	-6.618	-6.618	0.000	0.000	0.000	0.000
89	A	86	PHE	0	-0.030	0.003	36.720	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	87	LEU	0	-0.002	-0.006	34.425	-0.052	-0.052	0.000	0.000	0.000	0.000
91	A	88	PRO	0	-0.018	-0.018	37.980	-0.116	-0.116	0.000	0.000	0.000	0.000
92	A	89	LYS	1	0.862	0.920	40.281	6.742	6.742	0.000	0.000	0.000	0.000
93	A	90	SER	0	-0.076	-0.010	37.259	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	91	LYS	1	0.869	0.914	36.321	8.480	8.480	0.000	0.000	0.000	0.000
95	A	92	ASN	0	-0.027	-0.034	33.564	-0.218	-0.218	0.000	0.000	0.000	0.000
96	A	93	ASN	0	-0.005	0.005	31.024	-0.474	-0.474	0.000	0.000	0.000	0.000
97	A	94	ARG	1	1.023	1.032	33.751	7.893	7.893	0.000	0.000	0.000	0.000
98	A	95	ARG	1	0.966	0.970	27.569	10.327	10.327	0.000	0.000	0.000	0.000
99	A	96	LEU	0	-0.018	-0.018	27.579	-0.192	-0.192	0.000	0.000	0.000	0.000
100	A	97	ILE	0	0.065	0.040	31.781	-0.143	-0.143	0.000	0.000	0.000	0.000
101	A	98	GLU	-1	-0.866	-0.922	34.431	-8.329	-8.329	0.000	0.000	0.000	0.000
102	A	99	ALA	0	0.003	-0.002	29.292	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	100	LYS	1	0.747	0.870	29.123	9.918	9.918	0.000	0.000	0.000	0.000
104	A	101	LEU	0	0.048	0.027	31.830	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	102	ASN	0	-0.005	-0.003	32.861	0.224	0.224	0.000	0.000	0.000	0.000
106	A	103	ARG	1	0.819	0.912	25.168	10.966	10.966	0.000	0.000	0.000	0.000
107	A	104	ILE	0	0.043	0.021	31.246	-0.041	-0.041	0.000	0.000	0.000	0.000
108	A	105	ARG	1	0.952	0.984	34.010	7.853	7.853	0.000	0.000	0.000	0.000
109	A	106	LYS	1	0.810	0.904	28.471	10.090	10.090	0.000	0.000	0.000	0.000
110	A	107	VAL	0	-0.008	-0.001	31.273	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	108	GLU	-1	-0.752	-0.840	33.330	-7.588	-7.588	0.000	0.000	0.000	0.000
112	A	109	GLY	0	0.017	0.029	36.845	0.161	0.161	0.000	0.000	0.000	0.000
113	A	110	PHE	0	-0.007	-0.005	31.452	0.048	0.048	0.000	0.000	0.000	0.000
114	A	111	LEU	0	0.017	0.005	33.710	0.083	0.083	0.000	0.000	0.000	0.000
115	A	112	SER	0	-0.006	-0.024	37.062	0.198	0.198	0.000	0.000	0.000	0.000
116	A	113	THR	0	-0.113	-0.061	37.487	0.121	0.121	0.000	0.000	0.000	0.000
117	A	114	LEU	0	-0.065	-0.011	34.477	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	115	THR	0	0.057	0.005	39.156	0.114	0.114	0.000	0.000	0.000	0.000
119	A	116	LEU	0	0.024	-0.006	39.549	-0.250	-0.250	0.000	0.000	0.000	0.000
120	A	117	LYS	1	0.896	0.939	39.597	7.342	7.342	0.000	0.000	0.000	0.000
121	A	118	ASP	-1	-0.794	-0.868	37.131	-7.919	-7.919	0.000	0.000	0.000	0.000
122	A	119	LEU	0	-0.033	-0.006	34.728	-0.345	-0.345	0.000	0.000	0.000	0.000
123	A	120	GLU	-1	-0.774	-0.881	34.746	-8.144	-8.144	0.000	0.000	0.000	0.000
124	A	121	GLY	0	-0.010	-0.005	35.244	-0.174	-0.174	0.000	0.000	0.000	0.000
125	A	122	TYR	0	0.010	-0.016	30.474	-0.404	-0.404	0.000	0.000	0.000	0.000
126	A	123	TYR	0	-0.051	-0.052	30.196	-0.476	-0.476	0.000	0.000	0.000	0.000
127	A	124	LYS	1	0.839	0.916	30.665	7.942	7.942	0.000	0.000	0.000	0.000
128	A	125	ASN	0	-0.042	-0.010	29.289	-0.290	-0.290	0.000	0.000	0.000	0.000
129	A	126	MET	0	0.047	0.037	25.870	-0.242	-0.242	0.000	0.000	0.000	0.000
130	A	127	LYS	1	0.907	0.957	21.273	12.971	12.971	0.000	0.000	0.000	0.000
131	A	128	MET	0	0.016	0.004	24.782	-0.332	-0.332	0.000	0.000	0.000	0.000
132	A	129	LEU	0	0.037	0.029	27.728	0.044	0.044	0.000	0.000	0.000	0.000
133	A	130	TRP	0	0.019	-0.002	17.536	0.303	0.303	0.000	0.000	0.000	0.000
134	A	131	LYS	1	0.862	0.934	20.248	13.483	13.483	0.000	0.000	0.000	0.000
135	A	132	ALA	0	0.000	0.014	25.001	0.095	0.095	0.000	0.000	0.000	0.000
136	A	133	LEU	0	0.025	0.003	25.709	0.193	0.193	0.000	0.000	0.000	0.000
137	A	134	ILE	0	-0.032	-0.001	20.651	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	135	LYS	1	0.955	0.973	24.272	9.487	9.487	0.000	0.000	0.000	0.000
139	A	136	ILE	0	-0.020	-0.003	27.315	0.156	0.156	0.000	0.000	0.000	0.000
140	A	137	MET	0	-0.021	-0.009	25.336	0.301	0.301	0.000	0.000	0.000	0.000
141	A	138	GLY	0	-0.001	0.024	25.293	0.171	0.171	0.000	0.000	0.000	0.000
142	A	139	SER	0	-0.049	-0.030	21.009	-0.100	-0.100	0.000	0.000	0.000	0.000
143	A	140	ARG	0	0.104	0.076	13.199	-0.240	-0.240	0.000	0.000	0.000	0.000
144	A	141	GLU	-1	-0.838	-0.927	16.410	-15.202	-15.202	0.000	0.000	0.000	0.000
145	A	142	ASP	0	-0.006	-0.051	12.482	-0.397	-0.397	0.000	0.000	0.000	0.000
146	A	143	SER	0	-0.020	0.004	15.454	-0.535	-0.535	0.000	0.000	0.000	0.000
147	A	144	LYS	1	0.968	0.978	16.825	14.632	14.632	0.000	0.000	0.000	0.000
148	A	145	THR	0	0.023	0.008	18.399	0.163	0.163	0.000	0.000	0.000	0.000
149	A	146	ILE	0	-0.014	0.021	20.983	0.534	0.534	0.000	0.000	0.000	0.000
150	A	147	VAL	0	0.043	0.018	17.756	0.550	0.550	0.000	0.000	0.000	0.000
151	A	148	PHE	0	0.033	0.017	20.967	0.334	0.334	0.000	0.000	0.000	0.000
152	A	149	THR	0	-0.015	-0.024	23.196	0.595	0.595	0.000	0.000	0.000	0.000
153	A	150	VAL	0	-0.026	-0.012	23.473	0.420	0.420	0.000	0.000	0.000	0.000
154	A	151	LYS	1	0.857	0.941	22.264	13.331	13.331	0.000	0.000	0.000	0.000
155	A	152	MET	0	0.010	0.021	25.156	0.286	0.286	0.000	0.000	0.000	0.000
156	A	153	PHE	0	0.018	0.009	28.437	0.348	0.348	0.000	0.000	0.000	0.000
157	A	154	GLY	0	0.052	0.024	28.318	0.341	0.341	0.000	0.000	0.000	0.000
158	A	155	TYR	0	-0.096	-0.068	26.464	0.107	0.107	0.000	0.000	0.000	0.000
159	A	156	ALA	0	0.039	0.011	30.918	0.279	0.279	0.000	0.000	0.000	0.000
160	A	157	SER	0	0.004	-0.011	32.403	0.372	0.372	0.000	0.000	0.000	0.000
161	A	158	ARG	1	0.714	0.847	27.432	10.747	10.747	0.000	0.000	0.000	0.000
162	A	159	ILE	0	-0.020	0.002	34.155	0.203	0.203	0.000	0.000	0.000	0.000
163	A	160	ALA	0	-0.010	-0.008	37.109	0.211	0.211	0.000	0.000	0.000	0.000
164	A	161	PHE	0	-0.026	-0.024	35.745	0.172	0.172	0.000	0.000	0.000	0.000
165	A	162	SER	0	-0.020	0.001	38.781	0.105	0.105	0.000	0.000	0.000	0.000
166	A	163	ARG	1	0.956	0.986	34.146	8.777	8.777	0.000	0.000	0.000	0.000
167	A	164	PHE	0	0.044	0.033	27.016	-0.122	-0.122	0.000	0.000	0.000	0.000
168	A	165	ILE	0	-0.051	-0.021	28.729	0.216	0.216	0.000	0.000	0.000	0.000
169	A	166	PRO	0	0.029	0.030	24.800	-0.065	-0.065	0.000	0.000	0.000	0.000
170	A	167	TYR	0	-0.047	-0.050	22.238	0.127	0.127	0.000	0.000	0.000	0.000
171	A	168	PRO	0	-0.002	-0.020	21.878	-0.221	-0.221	0.000	0.000	0.000	0.000
172	A	169	MET	0	0.034	0.042	16.601	-0.688	-0.688	0.000	0.000	0.000	0.000
173	A	170	GLU	-1	-0.866	-0.964	16.644	-15.375	-15.375	0.000	0.000	0.000	0.000
174	A	171	ILE	0	-0.047	-0.014	16.648	-0.430	-0.430	0.000	0.000	0.000	0.000
175	A	172	PRO	0	0.004	-0.001	13.498	-0.227	-0.227	0.000	0.000	0.000	0.000
176	A	173	ILE	0	0.045	0.026	13.078	0.924	0.924	0.000	0.000	0.000	0.000
177	A	174	PRO	0	0.007	-0.009	15.464	-0.550	-0.550	0.000	0.000	0.000	0.000
178	A	175	GLU	-1	-0.780	-0.873	10.494	-24.602	-24.602	0.000	0.000	0.000	0.000
179	A	176	ASP	-1	-0.867	-0.952	14.829	-15.538	-15.538	0.000	0.000	0.000	0.000
180	A	177	LEU	0	-0.018	-0.026	15.636	-1.063	-1.063	0.000	0.000	0.000	0.000
181	A	178	ARG	1	0.865	0.936	16.051	13.347	13.347	0.000	0.000	0.000	0.000
182	A	179	ILE	0	0.084	0.051	13.706	-0.847	-0.847	0.000	0.000	0.000	0.000
183	A	180	LYS	1	0.844	0.928	11.508	18.258	18.258	0.000	0.000	0.000	0.000
184	A	181	SER	0	-0.022	-0.007	11.781	-1.571	-1.571	0.000	0.000	0.000	0.000
185	A	182	VAL	0	0.050	0.031	13.417	-0.622	-0.622	0.000	0.000	0.000	0.000
186	A	183	THR	0	0.026	-0.002	7.708	-0.812	-0.812	0.000	0.000	0.000	0.000
187	A	184	SER	0	-0.060	-0.030	8.499	-2.150	-2.150	0.000	0.000	0.000	0.000
188	A	185	LYS	1	0.934	0.976	9.669	18.523	18.523	0.000	0.000	0.000	0.000
189	A	186	LEU	0	0.002	0.022	7.974	-0.212	-0.212	0.000	0.000	0.000	0.000
194	A	191	PRO	0	0.045	0.014	6.154	-0.075	-0.075	0.000	0.000	0.000	0.000
195	A	192	THR	0	-0.043	-0.057	9.591	0.271	0.271	0.000	0.000	0.000	0.000
196	A	193	LYS	0	-0.010	0.033	5.814	1.445	1.445	0.000	0.000	0.000	0.000
197	A	194	PHE	0	0.009	0.013	5.048	0.050	0.050	0.000	0.000	0.000	0.000
198	A	195	TRP	0	0.073	0.000	6.819	1.185	1.185	0.000	0.000	0.000	0.000
199	A	196	MET	0	-0.065	-0.003	10.048	1.931	1.931	0.000	0.000	0.000	0.000
201	A	198	ILE	0	0.035	0.015	8.976	1.401	1.401	0.000	0.000	0.000	0.000
202	A	199	GLY	0	0.039	0.034	11.254	1.608	1.608	0.000	0.000	0.000	0.000
203	A	200	GLN	0	-0.054	-0.058	12.190	0.267	0.267	0.000	0.000	0.000	0.000
204	A	201	GLU	-1	-0.840	-0.890	10.459	-26.248	-26.248	0.000	0.000	0.000	0.000
205	A	202	SER	0	-0.044	-0.033	14.079	1.179	1.179	0.000	0.000	0.000	0.000
206	A	203	GLY	0	0.021	0.018	16.665	1.027	1.027	0.000	0.000	0.000	0.000
207	A	204	VAL	0	-0.011	-0.003	17.720	0.860	0.860	0.000	0.000	0.000	0.000
208	A	205	PRO	0	-0.021	-0.010	17.120	-0.996	-0.996	0.000	0.000	0.000	0.000
209	A	206	PRO	0	0.056	0.021	14.360	0.227	0.227	0.000	0.000	0.000	0.000
210	A	207	LEU	0	-0.053	-0.023	16.487	0.131	0.131	0.000	0.000	0.000	0.000
211	A	208	HIS	0	-0.010	-0.020	19.866	0.772	0.772	0.000	0.000	0.000	0.000
212	A	209	ILE	0	0.015	0.025	14.672	0.199	0.199	0.000	0.000	0.000	0.000
213	A	210	ASP	-1	-0.841	-0.948	18.138	-15.068	-15.068	0.000	0.000	0.000	0.000
214	A	211	SER	0	-0.052	-0.063	19.129	0.194	0.194	0.000	0.000	0.000	0.000
215	A	212	LEU	0	0.005	0.012	19.313	0.486	0.486	0.000	0.000	0.000	0.000
216	A	213	ILE	0	0.025	0.022	14.845	0.087	0.087	0.000	0.000	0.000	0.000
217	A	214	TRP	0	-0.065	-0.037	19.114	0.518	0.518	0.000	0.000	0.000	0.000
218	A	215	PRO	0	-0.030	-0.020	21.998	0.374	0.374	0.000	0.000	0.000	0.000
219	A	216	LEU	0	-0.006	0.007	19.870	0.429	0.429	0.000	0.000	0.000	0.000
220	A	217	LEU	0	0.006	0.017	17.872	0.108	0.108	0.000	0.000	0.000	0.000
221	A	218	GLY	0	-0.006	0.007	21.863	0.226	0.226	0.000	0.000	0.000	0.000
222	A	219	ASN	0	-0.026	-0.023	25.679	0.024	0.024	0.000	0.000	0.000	0.000
223	A	220	ALA	0	-0.012	0.002	27.629	0.365	0.365	0.000	0.000	0.000	0.000
224	A	221	ASP	-1	-0.821	-0.884	29.458	-8.914	-8.914	0.000	0.000	0.000	0.000
225	A	222	LEU	0	0.016	-0.011	26.714	-0.122	-0.122	0.000	0.000	0.000	0.000
226	A	223	THR	0	-0.065	-0.063	31.088	0.080	0.080	0.000	0.000	0.000	0.000
227	A	224	PRO	0	-0.025	-0.005	33.370	0.129	0.129	0.000	0.000	0.000	0.000
228	A	225	LEU	0	-0.049	-0.016	28.464	0.016	0.016	0.000	0.000	0.000	0.000
229	A	226	ASP	-1	-0.767	-0.894	32.268	-9.148	-9.148	0.000	0.000	0.000	0.000
230	A	227	ILE	0	-0.017	-0.006	31.351	-0.337	-0.337	0.000	0.000	0.000	0.000
231	A	228	GLU	-1	-0.825	-0.915	29.795	-10.344	-10.344	0.000	0.000	0.000	0.000
232	A	229	LEU	0	-0.081	-0.028	25.935	-0.532	-0.532	0.000	0.000	0.000	0.000
233	A	230	ARG	1	0.929	0.961	26.449	9.070	9.070	0.000	0.000	0.000	0.000
234	A	231	ASN	0	-0.003	-0.010	26.682	-0.375	-0.375	0.000	0.000	0.000	0.000
235	A	232	LYS	1	0.883	0.938	23.199	11.092	11.092	0.000	0.000	0.000	0.000
236	A	233	LEU	0	0.019	0.011	22.201	-0.700	-0.700	0.000	0.000	0.000	0.000
237	A	234	MET	0	-0.030	0.006	22.334	-0.391	-0.391	0.000	0.000	0.000	0.000
238	A	235	LYS	1	0.875	0.939	18.665	15.338	15.338	0.000	0.000	0.000	0.000
239	A	236	LEU	0	-0.012	-0.013	16.329	-0.861	-0.861	0.000	0.000	0.000	0.000
240	A	237	THR	0	0.012	-0.024	17.687	-0.702	-0.702	0.000	0.000	0.000	0.000
241	A	238	GLU	-1	-0.895	-0.936	18.787	-15.535	-15.535	0.000	0.000	0.000	0.000
242	A	239	LEU	0	-0.054	-0.028	14.836	-0.772	-0.772	0.000	0.000	0.000	0.000
243	A	240	LEU	0	-0.064	-0.034	13.515	-1.836	-1.836	0.000	0.000	0.000	0.000
244	A	241	GLY	0	-0.046	-0.013	14.448	-0.885	-0.885	0.000	0.000	0.000	0.000
245	A	242	LEU	-1	-0.995	-0.989	16.557	-15.907	-15.907	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:HIS)