FMO DATABASE

FMODB ID: 9GKY2

Calculation Name: 1HF2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HF2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X0D7

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	196
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2044577.840333
FMO2-HF: Nuclear repulsion	1971052.015271
FMO2-HF: Total energy	-73525.825062
FMO2-MP2: Total energy	-73742.870656

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-46.151	-39.854	19.285	-11.618	-13.962	0.032

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.035

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	ASP	-1	-0.886	-0.937	3.797	1.726	3.869	-0.027	-1.045	-1.070	0.000
4	A	4	PHE	0	0.060	0.037	6.424	-0.275	-0.275	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.934	0.968	8.042	-2.253	-2.253	0.000	0.000	0.000	0.000
6	A	6	MET	0	0.045	0.039	12.297	-0.120	-0.120	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.027	-0.014	14.785	0.036	0.036	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.972	0.973	17.566	-0.330	-0.330	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.795	-0.863	18.017	0.153	0.153	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.017	0.025	19.520	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.021	-0.004	15.383	0.073	0.073	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.020	-0.010	12.134	-0.078	-0.078	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.013	0.005	8.109	0.174	0.174	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.026	-0.024	5.966	-0.096	-0.096	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.006	-0.009	4.100	0.070	0.178	-0.001	-0.039	-0.068	0.000
16	A	16	LYS	1	0.877	0.916	1.970	-29.699	-32.604	15.758	-6.957	-5.896	0.058
17	A	17	ASP	-1	-0.783	-0.887	3.060	-3.096	-1.951	0.151	-0.539	-0.757	-0.005
18	A	18	TYR	0	-0.062	-0.052	3.045	-3.013	-0.943	0.364	-0.803	-1.631	-0.005
19	A	19	GLN	0	0.018	0.006	4.640	-0.755	-0.716	0.001	-0.021	-0.018	0.000
20	A	20	ASN	0	0.049	0.014	5.831	-0.177	-0.192	-0.001	-0.006	0.023	0.000
21	A	21	LEU	0	0.020	0.021	5.377	-0.227	-0.227	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.759	-0.843	6.123	-1.308	-1.308	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.890	-0.942	2.424	-7.883	-5.833	0.570	-1.237	-1.383	-0.011
24	A	24	VAL	0	0.023	0.010	2.335	-3.295	-1.653	1.204	-0.913	-1.933	-0.002
25	A	25	LEU	0	-0.002	-0.001	3.301	0.320	0.030	0.002	0.407	-0.119	-0.001
26	A	26	ASN	0	0.006	0.015	5.229	0.653	0.653	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.003	-0.003	2.563	0.045	0.239	1.265	-0.444	-1.016	-0.002
28	A	28	ILE	0	-0.043	-0.022	4.523	0.828	0.944	-0.001	-0.021	-0.094	0.000
29	A	29	SER	0	0.007	0.005	7.098	0.524	0.524	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.016	0.021	6.999	0.291	0.291	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.815	0.880	6.024	-0.447	-0.447	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.017	-0.019	9.011	0.261	0.261	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.019	-0.016	11.965	0.133	0.133	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.001	0.009	8.503	0.124	0.124	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.078	-0.023	10.255	0.159	0.159	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.062	0.041	14.059	0.035	0.035	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.044	-0.026	17.390	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.078	-0.034	16.435	0.032	0.032	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.004	-0.006	13.584	0.019	0.019	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.000	0.004	19.153	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.932	0.947	21.212	0.151	0.151	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.016	-0.003	21.810	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.801	-0.889	19.883	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.917	0.960	19.786	0.010	0.010	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.023	-0.005	13.306	0.039	0.039	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.006	0.010	15.961	-0.052	-0.052	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.004	0.004	9.866	0.019	0.019	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.008	0.025	10.570	0.107	0.107	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.027	0.010	7.452	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.815	-0.924	6.093	1.205	1.205	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.023	0.020	8.698	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.037	-0.009	10.639	-0.082	-0.082	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.009	-0.012	12.350	-0.047	-0.047	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.799	0.886	8.629	-0.128	-0.128	0.000	0.000	0.000	0.000
55	A	55	HIS	1	0.813	0.911	7.767	0.164	0.164	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.019	0.021	11.759	-0.056	-0.056	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.000	-0.019	14.111	0.018	0.018	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.737	-0.847	10.720	-0.413	-0.413	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.025	-0.011	12.542	-0.076	-0.076	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.022	0.007	14.045	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.870	0.889	11.685	0.666	0.666	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.017	0.027	8.641	-0.064	-0.064	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.003	-0.014	11.401	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.054	-0.025	14.680	0.042	0.042	0.000	0.000	0.000	0.000
65	A	65	HIS	0	-0.036	-0.020	10.163	0.092	0.092	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.003	-0.005	10.466	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.875	0.945	13.677	0.273	0.273	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.080	-0.048	16.059	0.073	0.073	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.027	-0.010	11.790	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.065	-0.022	16.088	0.030	0.030	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.025	0.019	14.074	0.037	0.037	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.801	-0.872	17.098	-0.194	-0.194	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.009	-0.002	14.451	0.034	0.034	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.010	0.002	17.429	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.027	-0.014	18.376	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.020	0.022	14.514	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.046	-0.033	14.756	0.023	0.023	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.008	0.003	14.432	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.029	0.006	11.684	0.044	0.044	0.000	0.000	0.000	0.000
80	A	90	LYS	1	0.924	0.945	15.812	-0.361	-0.361	0.000	0.000	0.000	0.000
81	A	91	VAL	0	0.032	0.006	15.579	0.023	0.023	0.000	0.000	0.000	0.000
82	A	92	GLN	0	-0.027	0.010	17.621	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	93	SER	0	0.018	-0.009	18.885	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	94	ARG	1	0.788	0.850	18.971	-0.119	-0.119	0.000	0.000	0.000	0.000
85	A	95	THR	0	-0.005	0.001	20.233	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	96	THR	0	-0.018	-0.001	20.703	0.002	0.002	0.000	0.000	0.000	0.000
87	A	97	VAL	0	0.005	-0.005	18.251	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	98	GLU	-1	-0.797	-0.885	21.692	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	99	SER	0	-0.033	-0.035	21.984	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	100	THR	0	-0.068	-0.046	24.098	0.011	0.011	0.000	0.000	0.000	0.000
91	A	101	GLY	0	0.018	0.006	25.698	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	102	LYS	1	0.916	0.950	23.388	0.195	0.195	0.000	0.000	0.000	0.000
93	A	103	VAL	0	0.001	0.015	28.241	0.005	0.005	0.000	0.000	0.000	0.000
94	A	104	ILE	0	-0.018	-0.003	27.876	0.004	0.004	0.000	0.000	0.000	0.000
95	A	105	LYS	1	0.963	0.977	32.012	0.065	0.065	0.000	0.000	0.000	0.000
96	A	106	ARG	1	0.878	0.911	28.682	0.047	0.047	0.000	0.000	0.000	0.000
97	A	107	ASN	0	0.012	0.019	33.839	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	108	ILE	0	0.004	0.009	27.570	0.002	0.002	0.000	0.000	0.000	0.000
99	A	109	ARG	1	0.983	0.981	30.471	0.008	0.008	0.000	0.000	0.000	0.000
100	A	110	SER	0	0.009	-0.006	28.854	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	111	GLY	0	0.026	0.020	25.772	0.005	0.005	0.000	0.000	0.000	0.000
102	A	112	GLN	0	-0.042	0.000	24.762	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	113	THR	0	0.049	0.013	20.177	0.004	0.004	0.000	0.000	0.000	0.000
104	A	114	VAL	0	-0.003	0.011	22.687	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	115	VAL	0	0.016	0.017	17.581	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	116	HIS	0	0.024	-0.001	21.027	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	117	SER	0	0.034	0.007	18.900	0.005	0.005	0.000	0.000	0.000	0.000
108	A	118	GLY	0	0.036	0.025	20.568	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	119	ASP	-1	-0.848	-0.910	24.077	-0.139	-0.139	0.000	0.000	0.000	0.000
110	A	120	VAL	0	-0.063	-0.038	25.332	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	121	ILE	0	0.008	0.010	28.276	0.007	0.007	0.000	0.000	0.000	0.000
112	A	122	VAL	0	-0.011	-0.012	30.450	0.000	0.000	0.000	0.000	0.000	0.000
113	A	123	PHE	0	-0.009	-0.001	33.176	0.003	0.003	0.000	0.000	0.000	0.000
114	A	124	GLY	0	0.029	0.003	36.161	0.003	0.003	0.000	0.000	0.000	0.000
115	A	125	ASN	0	-0.035	-0.012	35.401	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	126	VAL	0	0.042	0.038	29.310	0.000	0.000	0.000	0.000	0.000	0.000
117	A	127	ASN	0	-0.024	-0.027	32.018	0.006	0.006	0.000	0.000	0.000	0.000
118	A	128	LYS	1	1.032	0.998	30.846	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	129	GLY	0	0.041	0.039	28.522	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	130	ALA	0	-0.044	-0.006	26.821	0.002	0.002	0.000	0.000	0.000	0.000
121	A	131	GLU	-1	-0.840	-0.912	21.154	-0.058	-0.058	0.000	0.000	0.000	0.000
122	A	132	ILE	0	-0.009	-0.007	24.176	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	133	LEU	0	-0.017	0.002	17.709	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	134	ALA	0	0.032	-0.003	21.458	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	135	GLY	0	-0.016	-0.020	20.504	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	136	GLY	0	0.041	0.027	21.191	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	137	SER	0	0.083	0.043	24.850	0.010	0.010	0.000	0.000	0.000	0.000
128	A	138	VAL	0	-0.056	-0.031	26.909	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	139	VAL	0	0.011	0.016	29.542	0.007	0.007	0.000	0.000	0.000	0.000
130	A	140	VAL	0	-0.025	-0.026	31.829	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	141	PHE	0	0.003	-0.005	34.334	0.004	0.004	0.000	0.000	0.000	0.000
132	A	142	GLY	0	0.037	0.000	37.770	0.003	0.003	0.000	0.000	0.000	0.000
133	A	143	LYS	1	0.858	0.923	37.530	0.015	0.015	0.000	0.000	0.000	0.000
134	A	144	ALA	0	-0.009	-0.014	32.721	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	145	GLN	0	-0.018	-0.049	33.096	0.006	0.006	0.000	0.000	0.000	0.000
136	A	146	GLY	0	-0.005	0.019	29.066	0.003	0.003	0.000	0.000	0.000	0.000
137	A	147	ASN	0	-0.006	-0.004	24.290	0.003	0.003	0.000	0.000	0.000	0.000
138	A	148	ILE	0	0.011	-0.007	25.808	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	149	ARG	1	0.831	0.914	20.366	0.076	0.076	0.000	0.000	0.000	0.000
140	A	150	ALA	0	0.035	0.022	23.159	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	151	GLY	0	0.037	0.003	23.503	0.002	0.002	0.000	0.000	0.000	0.000
142	A	152	LEU	0	-0.113	-0.046	18.180	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	153	ASN	0	-0.086	-0.029	17.256	-0.053	-0.053	0.000	0.000	0.000	0.000
144	A	154	GLU	-1	-0.909	-0.956	19.453	-0.164	-0.164	0.000	0.000	0.000	0.000
145	A	155	GLY	0	0.012	0.011	22.729	0.005	0.005	0.000	0.000	0.000	0.000
146	A	156	GLY	0	-0.011	-0.040	23.708	0.008	0.008	0.000	0.000	0.000	0.000
147	A	157	GLN	0	-0.024	-0.004	26.889	0.015	0.015	0.000	0.000	0.000	0.000
148	A	158	ALA	0	0.024	0.046	26.082	0.005	0.005	0.000	0.000	0.000	0.000
149	A	159	VAL	0	-0.013	-0.015	28.172	0.009	0.009	0.000	0.000	0.000	0.000
150	A	160	VAL	0	-0.003	-0.005	28.566	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	161	ALA	0	0.010	0.013	31.356	0.006	0.006	0.000	0.000	0.000	0.000
152	A	162	ALA	0	-0.018	-0.009	34.349	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	163	LEU	0	0.003	0.013	36.543	0.001	0.001	0.000	0.000	0.000	0.000
154	A	164	ASP	-1	-0.733	-0.855	38.643	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	165	LEU	0	0.007	0.013	33.041	0.000	0.000	0.000	0.000	0.000	0.000
156	A	166	GLN	0	0.010	-0.014	36.354	0.004	0.004	0.000	0.000	0.000	0.000
157	A	167	THR	0	0.032	0.006	30.756	0.003	0.003	0.000	0.000	0.000	0.000
158	A	168	SER	0	-0.092	-0.019	29.489	0.004	0.004	0.000	0.000	0.000	0.000
159	A	169	LEU	0	-0.021	-0.005	24.575	0.003	0.003	0.000	0.000	0.000	0.000
160	A	170	ILE	0	0.025	0.013	27.737	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	171	GLN	0	-0.013	-0.007	19.913	0.012	0.012	0.000	0.000	0.000	0.000
162	A	172	ILE	0	0.018	0.007	25.268	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	173	ALA	0	0.001	0.015	21.908	0.005	0.005	0.000	0.000	0.000	0.000
164	A	174	GLY	0	0.006	-0.004	21.842	0.001	0.001	0.000	0.000	0.000	0.000
165	A	175	PHE	0	-0.037	-0.003	22.766	0.013	0.013	0.000	0.000	0.000	0.000
166	A	176	ILE	0	0.026	-0.013	22.520	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	177	THR	0	0.013	0.007	26.942	0.006	0.006	0.000	0.000	0.000	0.000
168	A	178	HIS	0	-0.002	-0.017	27.607	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	179	SER	0	-0.054	-0.002	31.804	0.003	0.003	0.000	0.000	0.000	0.000
170	A	180	LYS	1	0.818	0.911	34.370	0.014	0.014	0.000	0.000	0.000	0.000
171	A	181	GLY	0	0.034	0.019	36.651	0.000	0.000	0.000	0.000	0.000	0.000
172	A	182	GLU	-1	-0.919	-0.955	39.276	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	183	GLU	-1	-0.941	-0.988	42.461	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	184	ASN	0	-0.114	-0.057	42.902	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	185	VAL	0	0.050	0.042	43.047	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	186	PRO	0	-0.024	0.000	40.996	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	187	SER	0	-0.027	-0.007	38.627	0.001	0.001	0.000	0.000	0.000	0.000
178	A	188	ILE	0	-0.035	-0.032	35.513	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	189	ALA	0	0.005	-0.001	32.491	0.003	0.003	0.000	0.000	0.000	0.000
180	A	190	HIS	0	-0.027	-0.039	31.945	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	191	VAL	0	0.027	0.022	28.442	0.006	0.006	0.000	0.000	0.000	0.000
182	A	192	LYS	1	0.850	0.938	31.917	0.051	0.051	0.000	0.000	0.000	0.000
183	A	193	GLY	0	0.010	-0.004	34.784	0.003	0.003	0.000	0.000	0.000	0.000
184	A	194	ASN	0	-0.045	-0.032	29.970	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	195	ARG	1	0.951	0.979	31.251	0.042	0.042	0.000	0.000	0.000	0.000
186	A	196	ILE	0	0.005	0.014	27.919	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	197	VAL	0	-0.057	-0.029	32.417	0.007	0.007	0.000	0.000	0.000	0.000
188	A	198	ILE	0	0.012	-0.003	34.063	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	199	GLU	-1	-0.752	-0.847	37.421	-0.048	-0.048	0.000	0.000	0.000	0.000
190	A	200	PRO	0	0.061	0.030	40.263	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	201	PHE	0	0.031	-0.026	41.652	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	202	ASP	-1	-0.902	-0.935	42.611	-0.037	-0.037	0.000	0.000	0.000	0.000
193	A	203	LYS	1	0.846	0.916	44.421	0.035	0.035	0.000	0.000	0.000	0.000
194	A	204	VAL	0	-0.040	0.006	38.620	0.000	0.000	0.000	0.000	0.000	0.000
195	A	205	SER	0	-0.008	-0.006	40.707	0.000	0.000	0.000	0.000	0.000	0.000
196	A	206	PHE	0	0.010	0.008	35.566	0.001	0.001	0.000	0.000	0.000	0.000

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