FMO DATABASE

FMODB ID: 668YZ

Calculation Name: 1J6R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J6R

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYA6

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	OptAll
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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2194608.484225
FMO2-HF: Nuclear repulsion	2117351.860166
FMO2-HF: Total energy	-77256.624059
FMO2-MP2: Total energy	-77485.157197

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:HIS)

Summations of interaction energy for fragment #1(A:1: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.
-15.849	-12.429	1.42	-1.602	-3.237	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.013

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	MET	0	-0.003	0.009	2.120	-2.120	0.521	1.416	-1.305	-2.751	-0.004
4	A	4	PRO	0	-0.055	-0.004	5.281	0.066	0.145	-0.001	-0.003	-0.075	0.000
5	A	5	LYS	1	0.861	0.891	7.401	3.833	3.833	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.042	-0.023	11.222	0.158	0.158	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.921	-0.945	14.406	-1.400	-1.400	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.071	-0.042	17.050	0.107	0.107	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.053	0.024	20.647	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.035	0.002	23.838	0.036	0.036	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.009	-0.019	25.848	0.016	0.016	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.915	-0.926	24.920	-0.295	-0.295	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.065	-0.022	22.772	0.019	0.019	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.828	0.903	26.696	0.193	0.193	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.015	0.013	28.808	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.002	-0.004	30.904	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.758	-0.869	34.099	-0.166	-0.166	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.023	-0.002	37.191	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.023	0.007	32.063	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.020	0.009	33.548	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.851	0.911	35.169	0.122	0.122	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.018	-0.015	37.273	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.796	0.902	30.013	0.237	0.237	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.044	-0.013	34.629	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.035	0.022	37.860	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.020	-0.012	40.608	0.010	0.010	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.033	0.010	41.291	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.051	-0.027	42.117	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.002	0.013	44.398	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.925	-0.958	44.584	-0.090	-0.090	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.872	-0.948	43.641	-0.141	-0.141	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.072	-0.023	41.081	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.018	0.013	44.487	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.912	-0.970	46.514	-0.121	-0.121	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.992	-0.994	47.548	-0.130	-0.130	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.029	0.002	43.175	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.925	0.982	42.749	0.148	0.148	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.977	0.969	42.110	0.157	0.157	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.016	0.016	40.828	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.059	0.030	37.219	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.017	-0.002	37.191	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.802	0.881	36.964	0.235	0.235	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.030	0.003	35.152	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.017	-0.003	30.611	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.880	-0.956	32.083	-0.302	-0.302	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.807	-0.882	32.311	-0.335	-0.335	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.023	-0.011	26.789	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.053	-0.031	27.773	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.902	-0.927	27.901	-0.459	-0.459	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.032	-0.010	26.982	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.045	-0.030	23.881	-0.053	-0.053	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.887	0.915	19.761	0.746	0.746	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.027	-0.013	19.006	-0.078	-0.078	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.026	0.024	13.095	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.036	-0.020	14.906	0.063	0.063	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.022	0.012	8.510	-0.091	-0.091	0.000	0.000	0.000	0.000
57	A	57	TRP	0	-0.027	-0.021	10.069	0.167	0.167	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.883	0.930	4.391	-1.876	-1.678	-0.001	-0.021	-0.175	0.000
59	A	59	ASP	-1	-0.800	-0.854	7.705	0.518	0.518	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.007	-0.009	7.242	0.526	0.526	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.790	-0.883	9.486	1.100	1.100	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.062	-0.038	11.797	0.089	0.089	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.909	-0.964	14.520	0.682	0.682	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.038	-0.004	17.900	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.050	-0.019	16.559	-0.108	-0.108	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.009	0.006	17.308	0.017	0.017	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.076	-0.049	16.219	-0.086	-0.086	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.048	0.018	10.872	0.091	0.091	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.832	-0.898	6.540	1.499	1.499	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.793	-0.879	10.115	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.013	0.011	11.367	-0.197	-0.197	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.943	0.956	15.131	-0.304	-0.304	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.005	0.009	16.358	-0.073	-0.073	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.036	-0.035	19.876	0.032	0.032	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.039	0.043	23.514	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.914	-0.958	25.739	0.120	0.120	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.029	-0.018	25.609	0.017	0.017	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.012	-0.006	21.728	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.015	0.002	23.043	0.038	0.038	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.906	0.968	25.020	-0.093	-0.093	0.000	0.000	0.000	0.000
81	A	81	HIS	0	-0.002	-0.003	23.562	0.014	0.014	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.007	0.005	18.500	0.013	0.013	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.030	0.002	20.577	0.057	0.057	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.020	0.011	22.427	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.026	-0.029	18.788	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.863	0.932	15.115	-1.050	-1.050	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.024	0.003	12.103	0.119	0.119	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.013	-0.001	13.104	-0.155	-0.155	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.038	-0.030	11.578	0.151	0.151	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.027	-0.012	9.851	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.012	-0.017	11.298	-0.109	-0.109	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.028	0.012	11.555	0.078	0.078	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.008	0.014	13.708	-0.116	-0.116	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.014	-0.017	15.424	0.056	0.056	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.017	0.011	17.899	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.079	0.052	18.628	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.831	0.870	19.553	0.808	0.808	0.000	0.000	0.000	0.000
98	A	98	LYN	0	0.084	0.063	21.857	0.039	0.039	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.022	0.024	23.882	0.057	0.057	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.770	-0.881	23.819	-0.490	-0.490	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.829	-0.898	25.069	-0.602	-0.602	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.833	0.913	28.093	0.421	0.421	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.042	-0.019	28.100	0.031	0.031	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.791	-0.875	30.580	-0.306	-0.306	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.919	-0.948	32.080	-0.328	-0.328	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.076	-0.071	34.044	0.025	0.025	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.029	0.013	33.482	0.017	0.017	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.775	0.866	32.329	0.356	0.356	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.804	0.907	36.761	0.304	0.304	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.010	0.024	40.219	0.012	0.012	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.876	-0.924	39.231	-0.222	-0.222	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.856	-0.943	38.535	-0.224	-0.224	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.021	-0.010	38.326	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.007	0.009	36.261	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.046	0.013	34.701	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.029	-0.007	33.765	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.006	-0.016	34.422	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.022	0.020	30.139	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.742	-0.854	29.631	-0.359	-0.359	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.052	0.034	29.712	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.005	-0.013	29.887	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.025	0.010	26.338	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.060	-0.049	25.746	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.858	-0.916	26.336	-0.230	-0.230	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.019	0.004	24.291	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.043	0.021	19.991	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.721	-0.824	21.302	-0.269	-0.269	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.038	-0.046	23.306	0.038	0.038	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.012	0.021	20.112	0.015	0.015	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.014	0.008	17.166	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.777	0.858	19.945	0.238	0.238	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.898	0.955	21.552	0.361	0.361	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.037	0.016	15.603	0.033	0.033	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.796	-0.860	18.638	-0.027	-0.027	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.020	0.005	19.905	0.061	0.061	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.902	-0.956	19.569	-0.091	-0.091	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.053	-0.027	14.259	0.078	0.078	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.737	0.832	18.136	0.065	0.065	0.000	0.000	0.000	0.000
139	A	139	MET	0	-0.037	-0.005	21.192	0.043	0.043	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.908	0.948	16.818	-0.100	-0.100	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.786	0.889	12.083	-0.328	-0.328	0.000	0.000	0.000	0.000
142	A	142	SER	0	0.046	0.018	19.882	0.013	0.013	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.056	-0.018	18.729	-0.042	-0.042	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.045	-0.026	17.282	0.046	0.046	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.910	-0.947	21.616	0.179	0.179	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.004	0.005	20.346	0.028	0.028	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.024	-0.027	20.925	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.019	0.007	22.589	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.841	0.928	19.491	0.201	0.201	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.026	-0.009	20.812	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.051	-0.003	19.952	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.033	-0.016	17.920	0.038	0.038	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.006	0.005	21.013	-0.035	-0.035	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.056	-0.016	24.268	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.022	0.006	26.137	0.023	0.023	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.827	-0.916	27.507	0.031	0.031	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.019	0.004	20.035	0.028	0.028	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.018	-0.002	21.792	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.074	0.023	21.140	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.013	-0.005	20.572	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.009	-0.005	16.490	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	162	ASN	0	0.055	0.014	15.650	-0.057	-0.057	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.845	0.918	15.510	0.265	0.265	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.777	0.885	13.187	-0.183	-0.183	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.010	-0.012	11.206	-0.055	-0.055	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.025	0.010	10.785	-0.218	-0.218	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.803	-0.885	10.665	-1.268	-1.268	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.065	-0.033	5.939	-0.236	-0.236	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.031	-0.025	6.006	-0.722	-0.722	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.832	0.922	7.748	0.953	0.953	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.927	-0.963	5.355	-3.020	-3.020	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.910	-0.940	3.696	-11.365	-10.863	0.006	-0.273	-0.236	-0.002
173	A	173	VAL	0	-0.022	-0.023	7.362	0.617	0.617	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.911	-0.940	11.126	-1.537	-1.537	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.054	-0.027	13.125	0.240	0.240	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.029	-0.018	13.737	-0.079	-0.079	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.007	-0.010	16.239	0.064	0.064	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.013	0.002	18.825	0.030	0.030	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.852	-0.930	21.320	-0.426	-0.426	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.834	-0.921	23.237	-0.297	-0.297	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.047	-0.015	24.510	0.032	0.032	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.030	-0.032	20.604	0.026	0.026	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.011	0.010	21.722	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.009	0.000	16.746	-0.029	-0.029	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.007	0.015	19.118	0.043	0.043	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.042	0.004	17.767	-0.085	-0.085	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.829	0.911	20.485	0.392	0.392	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.715	0.863	22.749	0.410	0.410	0.000	0.000	0.000	0.000
189	A	189	THR	0	0.016	-0.012	16.608	-0.092	-0.092	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.034	-0.003	18.395	0.071	0.071	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.042	0.019	14.952	-0.105	-0.105	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.041	-0.012	15.972	0.076	0.076	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.018	0.007	14.064	-0.040	-0.040	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.009	-0.002	16.251	-0.028	-0.028	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.020	0.023	16.217	0.059	0.059	0.000	0.000	0.000	0.000
196	A	196	TRP	0	-0.003	-0.011	15.231	-0.060	-0.060	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.891	0.941	18.796	-0.195	-0.195	0.000	0.000	0.000	0.000

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