FMO DATABASE

FMODB ID: 4GR6N

Calculation Name: 1HYR-C-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1HYR

Chain ID: C

ChEMBL ID:

UniProt ID: Q29983

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	272
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3496208.672942
FMO2-HF: Nuclear repulsion	3382758.902556
FMO2-HF: Total energy	-113449.770386
FMO2-MP2: Total energy	-113773.728864

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(C:0:MET)

Summations of interaction energy for fragment #1(C:0: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.
-90.647	-88.592	26.247	-14.517	-13.787	-0.137

Interaction energy analysis for fragmet #1(C:0:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.755 / q_NPA : 0.873

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	C	2	PRO	0	0.072	0.052	2.828	-4.992	-2.355	0.336	-1.366	-1.607	-0.013
4	C	3	HIS	1	0.829	0.911	4.484	35.629	35.799	-0.001	-0.014	-0.156	0.000
100	C	100	GLU	-1	-0.814	-0.914	1.910	-136.600	-138.177	20.390	-11.362	-7.451	-0.132
178	C	179	ARG	1	0.777	0.855	2.275	38.830	39.110	5.523	-1.725	-4.078	0.008
180	C	181	THR	0	0.009	-0.001	5.476	-0.246	-0.119	-0.001	-0.006	-0.120	0.000
207	C	208	TYR	0	0.025	0.007	5.355	0.080	0.203	-0.001	-0.012	-0.111	0.000
208	C	209	PRO	0	0.006	-0.004	3.838	0.267	0.562	0.001	-0.032	-0.264	0.000
5	C	4	SER	0	0.016	0.003	6.890	1.305	1.305	0.000	0.000	0.000	0.000
6	C	5	LEU	0	-0.007	0.006	10.525	0.782	0.782	0.000	0.000	0.000	0.000
7	C	6	ARG	1	0.926	0.965	14.021	17.065	17.065	0.000	0.000	0.000	0.000
8	C	7	TYR	0	0.046	0.013	16.686	0.361	0.361	0.000	0.000	0.000	0.000
9	C	8	ASN	0	0.030	0.006	20.377	0.154	0.154	0.000	0.000	0.000	0.000
10	C	9	LEU	0	-0.017	0.014	22.647	0.284	0.284	0.000	0.000	0.000	0.000
11	C	10	THR	0	0.027	0.006	26.316	0.004	0.004	0.000	0.000	0.000	0.000
12	C	11	VAL	0	-0.034	-0.023	29.059	0.227	0.227	0.000	0.000	0.000	0.000
13	C	12	LEU	0	0.042	0.018	32.873	-0.080	-0.080	0.000	0.000	0.000	0.000
14	C	13	SER	0	-0.045	-0.025	35.763	0.174	0.174	0.000	0.000	0.000	0.000
15	C	14	TRP	0	0.013	-0.001	39.396	-0.242	-0.242	0.000	0.000	0.000	0.000
16	C	15	ASP	-1	-0.783	-0.877	42.364	-6.672	-6.672	0.000	0.000	0.000	0.000
17	C	16	GLY	0	0.008	0.010	43.025	0.112	0.112	0.000	0.000	0.000	0.000
18	C	17	SER	0	-0.053	-0.016	43.687	-0.058	-0.058	0.000	0.000	0.000	0.000
19	C	18	VAL	0	-0.005	-0.015	38.124	-0.141	-0.141	0.000	0.000	0.000	0.000
20	C	19	GLN	0	0.046	0.022	38.106	-0.024	-0.024	0.000	0.000	0.000	0.000
21	C	20	SER	0	-0.014	-0.008	38.439	-0.158	-0.158	0.000	0.000	0.000	0.000
22	C	21	GLY	0	0.003	0.013	36.180	-0.110	-0.110	0.000	0.000	0.000	0.000
23	C	22	PHE	0	0.010	0.009	30.973	0.075	0.075	0.000	0.000	0.000	0.000
24	C	23	LEU	0	-0.008	0.002	27.025	0.085	0.085	0.000	0.000	0.000	0.000
25	C	24	THR	0	-0.009	-0.010	23.700	-0.143	-0.143	0.000	0.000	0.000	0.000
26	C	25	GLU	-1	-0.915	-0.945	21.349	-12.577	-12.577	0.000	0.000	0.000	0.000
27	C	26	VAL	0	0.007	-0.005	17.763	-0.218	-0.218	0.000	0.000	0.000	0.000
28	C	27	HIS	0	-0.020	-0.020	15.132	-0.481	-0.481	0.000	0.000	0.000	0.000
29	C	28	LEU	0	0.002	-0.001	11.944	-0.239	-0.239	0.000	0.000	0.000	0.000
30	C	29	ASP	-1	-0.748	-0.873	6.656	-29.664	-29.664	0.000	0.000	0.000	0.000
31	C	30	GLY	0	0.010	0.020	9.457	-0.530	-0.530	0.000	0.000	0.000	0.000
32	C	31	GLN	0	0.035	0.034	11.399	2.216	2.216	0.000	0.000	0.000	0.000
33	C	32	PRO	0	-0.011	-0.007	13.885	0.326	0.326	0.000	0.000	0.000	0.000
34	C	33	PHE	0	0.018	0.014	15.997	0.131	0.131	0.000	0.000	0.000	0.000
35	C	34	LEU	0	-0.006	-0.009	18.072	0.751	0.751	0.000	0.000	0.000	0.000
36	C	35	ARG	1	0.916	0.960	21.512	11.049	11.049	0.000	0.000	0.000	0.000
37	C	36	CYS	0	-0.042	0.015	24.833	0.050	0.050	0.000	0.000	0.000	0.000
38	C	37	ASP	-1	-0.707	-0.826	27.382	-9.052	-9.052	0.000	0.000	0.000	0.000
39	C	38	ARG	1	0.849	0.914	30.923	7.932	7.932	0.000	0.000	0.000	0.000
40	C	39	GLN	0	-0.080	-0.043	33.304	0.342	0.342	0.000	0.000	0.000	0.000
41	C	40	LYS	1	0.933	0.952	29.655	9.165	9.165	0.000	0.000	0.000	0.000
42	C	42	ARG	1	0.864	0.903	26.057	9.581	9.581	0.000	0.000	0.000	0.000
43	C	43	ALA	0	0.075	0.043	21.790	-0.292	-0.292	0.000	0.000	0.000	0.000
44	C	44	LYS	1	0.873	0.943	20.177	12.298	12.298	0.000	0.000	0.000	0.000
45	C	45	PRO	0	0.044	0.014	20.368	-0.280	-0.280	0.000	0.000	0.000	0.000
46	C	46	GLN	0	-0.019	-0.007	14.307	-1.194	-1.194	0.000	0.000	0.000	0.000
47	C	47	GLY	0	-0.015	-0.024	16.714	0.230	0.230	0.000	0.000	0.000	0.000
48	C	48	GLN	0	-0.009	-0.002	14.626	-0.210	-0.210	0.000	0.000	0.000	0.000
49	C	49	TRP	0	0.001	-0.004	15.978	0.012	0.012	0.000	0.000	0.000	0.000
50	C	50	ALA	0	0.007	0.001	19.488	0.235	0.235	0.000	0.000	0.000	0.000
51	C	51	GLU	-1	-0.919	-0.942	20.996	-9.714	-9.714	0.000	0.000	0.000	0.000
52	C	52	ASP	-1	-0.938	-0.981	24.609	-9.733	-9.733	0.000	0.000	0.000	0.000
53	C	53	VAL	0	0.018	0.013	25.538	-0.218	-0.218	0.000	0.000	0.000	0.000
54	C	54	LEU	0	-0.022	0.017	21.375	-0.006	-0.006	0.000	0.000	0.000	0.000
55	C	55	GLY	0	0.072	0.041	23.154	0.345	0.345	0.000	0.000	0.000	0.000
56	C	56	ASN	0	0.016	-0.013	24.637	-0.351	-0.351	0.000	0.000	0.000	0.000
57	C	57	LYS	1	0.810	0.901	25.682	8.876	8.876	0.000	0.000	0.000	0.000
58	C	58	THR	0	-0.033	-0.026	23.428	-0.035	-0.035	0.000	0.000	0.000	0.000
59	C	59	TRP	0	0.040	0.013	19.600	-0.252	-0.252	0.000	0.000	0.000	0.000
60	C	60	ASP	-1	-0.819	-0.897	25.429	-9.154	-9.154	0.000	0.000	0.000	0.000
61	C	61	ARG	1	0.867	0.951	23.688	11.849	11.849	0.000	0.000	0.000	0.000
62	C	62	GLU	-1	-0.677	-0.822	21.351	-12.356	-12.356	0.000	0.000	0.000	0.000
63	C	63	THR	0	-0.015	-0.027	24.905	0.114	0.114	0.000	0.000	0.000	0.000
64	C	64	ARG	1	0.919	0.976	28.207	9.667	9.667	0.000	0.000	0.000	0.000
65	C	65	ASP	-1	-0.839	-0.920	26.218	-10.414	-10.414	0.000	0.000	0.000	0.000
66	C	66	LEU	0	-0.065	-0.030	23.172	-0.046	-0.046	0.000	0.000	0.000	0.000
67	C	67	THR	0	-0.037	-0.032	27.604	0.252	0.252	0.000	0.000	0.000	0.000
68	C	68	GLY	0	-0.028	-0.014	30.910	0.294	0.294	0.000	0.000	0.000	0.000
69	C	69	ASN	0	0.039	0.004	26.778	0.244	0.244	0.000	0.000	0.000	0.000
70	C	70	GLY	0	0.057	0.022	30.189	0.065	0.065	0.000	0.000	0.000	0.000
71	C	71	LYS	1	0.885	0.941	31.769	8.568	8.568	0.000	0.000	0.000	0.000
72	C	72	ASP	-1	-0.807	-0.902	32.481	-8.982	-8.982	0.000	0.000	0.000	0.000
73	C	73	LEU	0	0.000	0.015	29.694	0.178	0.178	0.000	0.000	0.000	0.000
74	C	74	ARG	1	0.890	0.929	32.991	8.089	8.089	0.000	0.000	0.000	0.000
75	C	75	MET	0	-0.021	-0.007	36.208	0.282	0.282	0.000	0.000	0.000	0.000
76	C	76	THR	0	-0.015	-0.005	33.367	0.103	0.103	0.000	0.000	0.000	0.000
77	C	77	LEU	0	0.018	-0.002	35.796	0.124	0.124	0.000	0.000	0.000	0.000
78	C	78	ALA	0	-0.014	0.000	37.171	0.166	0.166	0.000	0.000	0.000	0.000
79	C	79	HIS	1	0.809	0.885	39.298	7.963	7.963	0.000	0.000	0.000	0.000
80	C	80	ILE	0	-0.014	0.016	35.265	0.075	0.075	0.000	0.000	0.000	0.000
81	C	81	LYS	1	0.871	0.935	39.935	7.232	7.232	0.000	0.000	0.000	0.000
82	C	82	ASP	-1	-0.812	-0.888	40.394	-7.713	-7.713	0.000	0.000	0.000	0.000
83	C	83	GLN	0	-0.003	-0.012	42.994	0.206	0.206	0.000	0.000	0.000	0.000
84	C	84	LYS	1	0.922	0.976	39.966	7.860	7.860	0.000	0.000	0.000	0.000
85	C	85	GLU	-1	-0.888	-0.928	44.154	-6.522	-6.522	0.000	0.000	0.000	0.000
86	C	86	GLY	0	-0.001	-0.003	43.225	-0.155	-0.155	0.000	0.000	0.000	0.000
87	C	87	LEU	0	-0.066	-0.040	36.498	-0.036	-0.036	0.000	0.000	0.000	0.000
88	C	88	HIS	1	0.777	0.880	37.293	7.816	7.816	0.000	0.000	0.000	0.000
89	C	89	SER	0	-0.030	-0.023	32.270	-0.085	-0.085	0.000	0.000	0.000	0.000
90	C	90	LEU	0	0.006	0.005	31.593	0.006	0.006	0.000	0.000	0.000	0.000
91	C	91	GLN	0	-0.042	-0.029	25.348	0.145	0.145	0.000	0.000	0.000	0.000
92	C	92	GLU	-1	-0.820	-0.905	25.326	-11.491	-11.491	0.000	0.000	0.000	0.000
93	C	93	ILE	0	-0.045	-0.019	20.157	-0.230	-0.230	0.000	0.000	0.000	0.000
94	C	94	ARG	1	0.883	0.950	20.990	12.847	12.847	0.000	0.000	0.000	0.000
95	C	95	VAL	0	-0.004	-0.003	14.750	-0.154	-0.154	0.000	0.000	0.000	0.000
96	C	96	CYS	0	-0.088	-0.038	15.171	0.026	0.026	0.000	0.000	0.000	0.000
97	C	97	GLU	-1	-0.854	-0.936	10.270	-28.218	-28.218	0.000	0.000	0.000	0.000
98	C	98	ILE	0	-0.042	-0.027	8.435	2.124	2.124	0.000	0.000	0.000	0.000
99	C	99	HIS	0	-0.013	-0.007	7.159	-7.420	-7.420	0.000	0.000	0.000	0.000
101	C	101	ASP	-1	-0.811	-0.868	5.566	-29.620	-29.620	0.000	0.000	0.000	0.000
102	C	102	ASN	0	-0.069	-0.048	8.839	3.784	3.784	0.000	0.000	0.000	0.000
103	C	103	SER	0	-0.059	-0.035	10.621	3.166	3.166	0.000	0.000	0.000	0.000
104	C	104	THR	0	-0.016	-0.025	11.431	-2.147	-2.147	0.000	0.000	0.000	0.000
105	C	105	ARG	1	0.867	0.937	10.720	26.588	26.588	0.000	0.000	0.000	0.000
106	C	106	SER	0	-0.006	-0.026	14.798	0.230	0.230	0.000	0.000	0.000	0.000
107	C	107	SER	0	-0.010	0.007	17.562	0.518	0.518	0.000	0.000	0.000	0.000
108	C	108	GLN	0	-0.032	-0.019	20.334	-0.093	-0.093	0.000	0.000	0.000	0.000
109	C	109	HIS	0	-0.007	-0.017	19.797	0.661	0.661	0.000	0.000	0.000	0.000
110	C	110	PHE	0	-0.011	-0.003	24.583	0.097	0.097	0.000	0.000	0.000	0.000
111	C	111	TYR	0	0.044	0.017	22.318	-0.045	-0.045	0.000	0.000	0.000	0.000
112	C	112	TYR	0	-0.041	-0.068	28.753	0.163	0.163	0.000	0.000	0.000	0.000
113	C	113	ASP	-1	-0.843	-0.911	32.361	-8.580	-8.580	0.000	0.000	0.000	0.000
114	C	114	GLY	0	0.018	0.018	29.145	0.058	0.058	0.000	0.000	0.000	0.000
115	C	115	GLU	-1	-0.914	-0.945	28.395	-10.713	-10.713	0.000	0.000	0.000	0.000
116	C	116	LEU	0	-0.030	-0.011	24.773	0.126	0.126	0.000	0.000	0.000	0.000
117	C	117	PHE	0	-0.040	-0.031	28.296	0.265	0.265	0.000	0.000	0.000	0.000
118	C	118	LEU	0	-0.056	-0.023	29.211	0.179	0.179	0.000	0.000	0.000	0.000
119	C	119	SER	0	-0.013	0.003	24.255	-0.412	-0.412	0.000	0.000	0.000	0.000
120	C	120	GLN	0	0.022	-0.005	24.747	0.282	0.282	0.000	0.000	0.000	0.000
121	C	121	ASN	0	0.052	0.034	19.617	-0.914	-0.914	0.000	0.000	0.000	0.000
122	C	122	LEU	0	-0.018	-0.022	20.849	0.594	0.594	0.000	0.000	0.000	0.000
123	C	123	GLU	-1	-0.767	-0.846	17.358	-18.124	-18.124	0.000	0.000	0.000	0.000
124	C	124	THR	0	-0.063	-0.079	20.974	0.425	0.425	0.000	0.000	0.000	0.000
125	C	125	LYS	1	0.828	0.938	23.661	13.820	13.820	0.000	0.000	0.000	0.000
126	C	126	GLU	-1	-0.885	-0.894	24.932	-12.187	-12.187	0.000	0.000	0.000	0.000
127	C	127	TRP	0	-0.016	-0.034	25.947	-0.370	-0.370	0.000	0.000	0.000	0.000
128	C	128	THR	0	-0.010	-0.004	24.780	0.386	0.386	0.000	0.000	0.000	0.000
129	C	129	MET	0	0.022	0.004	28.144	-0.031	-0.031	0.000	0.000	0.000	0.000
130	C	130	PRO	0	0.004	0.013	28.411	0.101	0.101	0.000	0.000	0.000	0.000
131	C	131	GLN	0	0.037	0.028	30.285	0.512	0.512	0.000	0.000	0.000	0.000
132	C	132	SER	0	0.026	0.006	33.304	0.222	0.222	0.000	0.000	0.000	0.000
133	C	133	SER	0	0.044	0.017	35.820	-0.099	-0.099	0.000	0.000	0.000	0.000
134	C	134	ARG	1	0.997	1.006	36.632	8.651	8.651	0.000	0.000	0.000	0.000
135	C	135	ALA	0	0.047	0.036	32.905	0.021	0.021	0.000	0.000	0.000	0.000
136	C	136	GLN	0	0.061	0.006	34.901	-0.168	-0.168	0.000	0.000	0.000	0.000
137	C	137	THR	0	-0.041	-0.021	36.518	0.105	0.105	0.000	0.000	0.000	0.000
138	C	138	LEU	0	0.009	0.010	34.778	0.085	0.085	0.000	0.000	0.000	0.000
139	C	139	ALA	0	-0.009	-0.004	33.345	-0.035	-0.035	0.000	0.000	0.000	0.000
140	C	140	MET	0	-0.021	-0.021	34.632	-0.161	-0.161	0.000	0.000	0.000	0.000
141	C	141	ASN	0	-0.045	-0.014	37.813	0.033	0.033	0.000	0.000	0.000	0.000
142	C	142	VAL	0	0.054	0.018	32.654	0.055	0.055	0.000	0.000	0.000	0.000
143	C	143	ARG	1	0.920	0.953	32.288	9.753	9.753	0.000	0.000	0.000	0.000
144	C	144	ASN	0	-0.008	0.010	35.372	-0.141	-0.141	0.000	0.000	0.000	0.000
145	C	145	PHE	0	0.056	0.028	35.160	0.028	0.028	0.000	0.000	0.000	0.000
146	C	146	LEU	0	-0.032	-0.028	31.818	0.003	0.003	0.000	0.000	0.000	0.000
147	C	147	LYS	1	0.897	0.962	35.878	8.537	8.537	0.000	0.000	0.000	0.000
148	C	148	GLU	-1	-0.936	-0.976	38.066	-7.475	-7.475	0.000	0.000	0.000	0.000
149	C	149	ASP	-1	-0.839	-0.902	40.338	-7.369	-7.369	0.000	0.000	0.000	0.000
150	C	150	ALA	0	-0.055	-0.033	36.273	0.024	0.024	0.000	0.000	0.000	0.000
151	C	151	MET	0	-0.019	0.002	37.048	-0.151	-0.151	0.000	0.000	0.000	0.000
152	C	152	LYS	1	0.845	0.937	31.803	9.400	9.400	0.000	0.000	0.000	0.000
153	C	153	THR	0	0.008	0.004	33.642	-0.035	-0.035	0.000	0.000	0.000	0.000
154	C	154	LYS	1	0.993	0.970	31.779	8.870	8.870	0.000	0.000	0.000	0.000
155	C	155	THR	0	0.040	0.010	30.047	-0.393	-0.393	0.000	0.000	0.000	0.000
156	C	156	HIS	0	0.071	0.051	29.179	-0.416	-0.416	0.000	0.000	0.000	0.000
157	C	157	TYR	0	0.018	0.009	26.819	-0.213	-0.213	0.000	0.000	0.000	0.000
158	C	158	HIS	0	-0.008	-0.003	25.269	-0.511	-0.511	0.000	0.000	0.000	0.000
159	C	159	ALA	0	0.009	0.011	24.524	-0.419	-0.419	0.000	0.000	0.000	0.000
160	C	160	MET	0	0.008	0.012	23.317	-0.528	-0.528	0.000	0.000	0.000	0.000
161	C	161	HIS	0	-0.084	-0.046	19.367	0.022	0.022	0.000	0.000	0.000	0.000
162	C	162	ALA	0	0.041	0.014	19.655	-0.782	-0.782	0.000	0.000	0.000	0.000
163	C	163	ASP	-1	-0.902	-0.957	19.987	-12.674	-12.674	0.000	0.000	0.000	0.000
164	C	165	LEU	0	0.054	0.017	14.447	-0.949	-0.949	0.000	0.000	0.000	0.000
165	C	166	GLN	0	-0.062	-0.022	15.514	-0.558	-0.558	0.000	0.000	0.000	0.000
166	C	167	GLU	-1	-0.769	-0.849	16.936	-13.707	-13.707	0.000	0.000	0.000	0.000
167	C	168	LEU	0	0.000	-0.002	9.997	-0.271	-0.271	0.000	0.000	0.000	0.000
168	C	169	ARG	1	0.971	0.979	12.466	20.113	20.113	0.000	0.000	0.000	0.000
169	C	170	ARG	1	0.727	0.822	13.659	13.544	13.544	0.000	0.000	0.000	0.000
170	C	171	TYR	0	-0.023	-0.030	13.545	0.361	0.361	0.000	0.000	0.000	0.000
171	C	172	LEU	0	-0.015	-0.003	8.234	-0.312	-0.312	0.000	0.000	0.000	0.000
172	C	173	LYS	1	0.947	0.972	11.408	14.551	14.551	0.000	0.000	0.000	0.000
173	C	174	SER	0	-0.075	-0.051	14.062	0.621	0.621	0.000	0.000	0.000	0.000
174	C	175	GLY	0	0.015	0.010	12.017	0.618	0.618	0.000	0.000	0.000	0.000
175	C	176	VAL	0	-0.028	-0.013	12.637	-0.090	-0.090	0.000	0.000	0.000	0.000
176	C	177	VAL	0	-0.020	-0.004	7.780	-0.041	-0.041	0.000	0.000	0.000	0.000
177	C	178	LEU	0	0.043	0.029	8.520	-1.500	-1.500	0.000	0.000	0.000	0.000
179	C	180	ARG	1	0.903	0.949	5.346	17.410	17.410	0.000	0.000	0.000	0.000
181	C	182	VAL	0	-0.017	-0.003	7.173	1.487	1.487	0.000	0.000	0.000	0.000
182	C	183	PRO	0	0.034	0.007	10.727	-0.618	-0.618	0.000	0.000	0.000	0.000
183	C	184	PRO	0	-0.029	0.005	12.330	1.028	1.028	0.000	0.000	0.000	0.000
184	C	185	MET	0	0.003	0.008	15.020	0.717	0.717	0.000	0.000	0.000	0.000
185	C	186	VAL	0	-0.004	-0.017	18.026	-0.148	-0.148	0.000	0.000	0.000	0.000
186	C	187	ASN	0	-0.063	-0.032	20.398	0.785	0.785	0.000	0.000	0.000	0.000
187	C	188	VAL	0	0.015	0.008	23.964	-0.283	-0.283	0.000	0.000	0.000	0.000
188	C	189	THR	0	-0.007	-0.003	26.399	0.379	0.379	0.000	0.000	0.000	0.000
189	C	190	ARG	1	0.830	0.874	29.597	8.489	8.489	0.000	0.000	0.000	0.000
190	C	191	SER	0	-0.026	-0.006	32.734	0.028	0.028	0.000	0.000	0.000	0.000
191	C	192	GLU	-1	-0.907	-0.956	35.278	-7.465	-7.465	0.000	0.000	0.000	0.000
192	C	193	ALA	0	-0.008	-0.007	38.791	-0.127	-0.127	0.000	0.000	0.000	0.000
193	C	194	SER	0	-0.018	-0.011	40.323	0.141	0.141	0.000	0.000	0.000	0.000
194	C	195	GLU	-1	-0.928	-0.967	41.981	-7.066	-7.066	0.000	0.000	0.000	0.000
195	C	196	GLY	0	0.003	0.010	43.111	-0.035	-0.035	0.000	0.000	0.000	0.000
196	C	197	ASN	0	0.035	0.020	38.469	-0.173	-0.173	0.000	0.000	0.000	0.000
197	C	198	ILE	0	-0.002	0.001	35.067	0.067	0.067	0.000	0.000	0.000	0.000
198	C	199	THR	0	-0.027	-0.012	31.006	-0.075	-0.075	0.000	0.000	0.000	0.000
199	C	200	VAL	0	0.001	0.022	29.306	0.056	0.056	0.000	0.000	0.000	0.000
200	C	201	THR	0	0.035	0.002	25.925	-0.282	-0.282	0.000	0.000	0.000	0.000
201	C	202	CYS	0	-0.051	-0.007	21.898	-0.399	-0.399	0.000	0.000	0.000	0.000
202	C	203	ARG	1	0.921	0.946	21.134	12.384	12.384	0.000	0.000	0.000	0.000
203	C	204	ALA	0	0.026	0.020	16.132	-0.008	-0.008	0.000	0.000	0.000	0.000
204	C	205	SER	0	-0.021	-0.034	17.186	0.359	0.359	0.000	0.000	0.000	0.000
205	C	206	GLY	0	0.055	0.037	16.129	-0.038	-0.038	0.000	0.000	0.000	0.000
206	C	207	PHE	0	-0.036	-0.009	10.661	-0.125	-0.125	0.000	0.000	0.000	0.000
209	C	210	TRP	0	0.035	0.008	6.340	0.319	0.319	0.000	0.000	0.000	0.000
210	C	211	ASN	0	-0.029	-0.016	5.584	-1.284	-1.284	0.000	0.000	0.000	0.000
211	C	212	ILE	0	-0.004	-0.003	8.422	-0.786	-0.786	0.000	0.000	0.000	0.000
212	C	213	THR	0	-0.011	0.016	11.307	0.272	0.272	0.000	0.000	0.000	0.000
213	C	214	LEU	0	-0.033	-0.029	13.894	0.238	0.238	0.000	0.000	0.000	0.000
214	C	215	SER	0	-0.003	-0.008	17.446	0.028	0.028	0.000	0.000	0.000	0.000
215	C	216	TRP	0	0.019	0.005	20.863	0.118	0.118	0.000	0.000	0.000	0.000
216	C	217	ARG	1	0.870	0.949	19.457	14.361	14.361	0.000	0.000	0.000	0.000
217	C	218	GLN	0	0.036	0.018	26.005	0.282	0.282	0.000	0.000	0.000	0.000
218	C	219	ASP	-1	-0.796	-0.871	29.254	-9.611	-9.611	0.000	0.000	0.000	0.000
219	C	220	GLY	0	-0.016	-0.004	26.192	-0.035	-0.035	0.000	0.000	0.000	0.000
220	C	221	VAL	0	-0.018	-0.011	24.991	-0.626	-0.626	0.000	0.000	0.000	0.000
221	C	222	SER	0	-0.047	-0.033	21.718	0.143	0.143	0.000	0.000	0.000	0.000
222	C	223	LEU	0	0.003	0.010	24.393	0.222	0.222	0.000	0.000	0.000	0.000
223	C	224	SER	0	0.033	0.019	24.772	-0.663	-0.663	0.000	0.000	0.000	0.000
224	C	225	HIS	0	0.019	0.021	20.883	0.441	0.441	0.000	0.000	0.000	0.000
225	C	226	ASP	-1	-0.836	-0.922	24.891	-10.964	-10.964	0.000	0.000	0.000	0.000
226	C	227	THR	0	-0.088	-0.043	28.067	0.382	0.382	0.000	0.000	0.000	0.000
227	C	228	GLN	0	-0.004	-0.007	23.708	-0.225	-0.225	0.000	0.000	0.000	0.000
228	C	229	GLN	0	-0.006	0.004	26.821	0.062	0.062	0.000	0.000	0.000	0.000
229	C	230	TRP	0	-0.023	-0.027	19.140	-0.551	-0.551	0.000	0.000	0.000	0.000
230	C	231	GLY	0	-0.008	0.004	21.803	0.425	0.425	0.000	0.000	0.000	0.000
231	C	232	ASP	-1	-0.842	-0.922	18.682	-15.793	-15.793	0.000	0.000	0.000	0.000
232	C	233	VAL	0	-0.069	-0.034	13.054	0.091	0.091	0.000	0.000	0.000	0.000
233	C	234	LEU	0	0.020	0.018	16.294	-0.180	-0.180	0.000	0.000	0.000	0.000
234	C	235	PRO	0	-0.015	-0.016	15.873	-0.514	-0.514	0.000	0.000	0.000	0.000
235	C	236	ASP	-1	-0.813	-0.900	16.770	-14.256	-14.256	0.000	0.000	0.000	0.000
236	C	237	GLY	0	-0.030	-0.007	18.236	0.693	0.693	0.000	0.000	0.000	0.000
237	C	238	ASN	0	-0.036	-0.024	17.773	0.552	0.552	0.000	0.000	0.000	0.000
238	C	239	GLY	0	-0.031	-0.012	14.320	-0.306	-0.306	0.000	0.000	0.000	0.000
239	C	240	THR	0	-0.070	-0.037	12.563	-1.192	-1.192	0.000	0.000	0.000	0.000
240	C	241	TYR	0	-0.010	-0.003	10.629	0.126	0.126	0.000	0.000	0.000	0.000
241	C	242	GLN	0	-0.027	-0.013	14.487	0.590	0.590	0.000	0.000	0.000	0.000
242	C	243	THR	0	-0.018	-0.015	15.914	-0.146	-0.146	0.000	0.000	0.000	0.000
243	C	244	TRP	0	-0.021	-0.012	18.333	0.299	0.299	0.000	0.000	0.000	0.000
244	C	245	VAL	0	0.029	0.032	21.121	-0.171	-0.171	0.000	0.000	0.000	0.000
245	C	246	ALA	0	-0.019	-0.004	22.987	0.214	0.214	0.000	0.000	0.000	0.000
246	C	247	THR	0	0.036	0.010	26.725	-0.056	-0.056	0.000	0.000	0.000	0.000
247	C	248	ARG	1	0.846	0.920	29.443	8.705	8.705	0.000	0.000	0.000	0.000
248	C	249	ILE	0	0.011	0.017	32.135	-0.063	-0.063	0.000	0.000	0.000	0.000
249	C	250	CYS	0	0.009	0.005	34.975	0.171	0.171	0.000	0.000	0.000	0.000
250	C	251	GLN	0	-0.003	-0.006	37.913	-0.054	-0.054	0.000	0.000	0.000	0.000
251	C	252	GLY	0	0.006	0.003	39.025	0.181	0.181	0.000	0.000	0.000	0.000
252	C	253	GLU	-1	-0.892	-0.942	36.123	-8.597	-8.597	0.000	0.000	0.000	0.000
253	C	254	GLU	-1	-0.813	-0.892	34.525	-8.650	-8.650	0.000	0.000	0.000	0.000
254	C	255	GLN	0	-0.015	-0.017	32.839	-0.351	-0.351	0.000	0.000	0.000	0.000
255	C	256	ARG	1	0.779	0.875	32.425	8.746	8.746	0.000	0.000	0.000	0.000
256	C	257	PHE	0	0.010	0.000	29.514	-0.344	-0.344	0.000	0.000	0.000	0.000
257	C	258	THR	0	-0.030	-0.028	25.447	-0.136	-0.136	0.000	0.000	0.000	0.000
258	C	260	TYR	0	-0.076	-0.066	15.771	0.464	0.464	0.000	0.000	0.000	0.000
259	C	261	MET	0	0.013	0.003	15.229	-0.187	-0.187	0.000	0.000	0.000	0.000
260	C	262	GLU	-1	-0.860	-0.904	12.407	-21.708	-21.708	0.000	0.000	0.000	0.000
261	C	263	HIS	0	0.027	0.006	8.749	-0.458	-0.458	0.000	0.000	0.000	0.000
262	C	264	SER	0	-0.065	-0.047	6.576	0.857	0.857	0.000	0.000	0.000	0.000
263	C	265	GLY	0	0.017	0.014	7.463	-0.907	-0.907	0.000	0.000	0.000	0.000
264	C	266	ASN	0	-0.040	-0.006	9.373	2.466	2.466	0.000	0.000	0.000	0.000
265	C	267	HIS	0	0.064	0.028	11.100	-0.324	-0.324	0.000	0.000	0.000	0.000
266	C	268	SER	0	0.001	-0.004	15.425	1.242	1.242	0.000	0.000	0.000	0.000
267	C	269	THR	0	0.020	0.001	18.565	-0.067	-0.067	0.000	0.000	0.000	0.000
268	C	270	HIS	1	0.838	0.913	19.090	14.725	14.725	0.000	0.000	0.000	0.000
269	C	271	PRO	0	0.060	0.035	24.400	-0.087	-0.087	0.000	0.000	0.000	0.000
270	C	272	VAL	0	0.019	0.010	28.106	-0.162	-0.162	0.000	0.000	0.000	0.000
271	C	273	PRO	0	-0.064	-0.023	29.240	0.176	0.176	0.000	0.000	0.000	0.000
272	C	274	SER	-1	-0.882	-0.921	32.076	-8.390	-8.390	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:0:MET)