FMO DATABASE

FMODB ID: 4LNLN

Calculation Name: 1G0X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1G0X

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NHL6

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptH
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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2077431.510038
FMO2-HF: Nuclear repulsion	2000295.050941
FMO2-HF: Total energy	-77136.459098
FMO2-MP2: Total energy	-77362.15169

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: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.
-5.817	-17.997	41.026	-1.797	-27.049	-0.028

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 : 0 / q_Mulliken : -0.007 / q_NPA : 0.017

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	4	PRO	0	0.014	0.010	3.804	-2.469	0.018	-0.030	-1.236	-1.221	0.002
4	A	5	LYS	1	0.932	0.993	5.452	-0.024	-0.024	0.000	0.000	0.000	0.000
5	A	6	PRO	0	-0.022	-0.007	6.664	0.117	0.117	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.025	-0.015	8.870	-0.160	-0.160	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.032	-0.019	12.561	-0.047	-0.047	0.000	0.000	0.000	0.000
8	A	9	TRP	0	-0.050	-0.034	14.278	0.017	0.017	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.018	0.002	18.409	-0.046	-0.046	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.864	-0.895	21.417	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.025	-0.016	24.008	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.072	0.023	25.419	0.019	0.019	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.014	-0.011	23.562	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.030	0.029	25.348	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.035	-0.015	27.195	0.004	0.004	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.010	0.025	30.218	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	18	GLN	0	0.023	-0.002	32.621	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.004	0.005	32.304	0.006	0.006	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.044	-0.026	31.658	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	21	PRO	0	-0.031	-0.011	27.343	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.014	0.008	23.629	0.016	0.016	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.035	-0.018	19.309	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.005	0.005	17.963	0.032	0.032	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.896	0.949	15.743	0.018	0.018	0.000	0.000	0.000	0.000
25	A	26	CYS	0	-0.045	-0.013	10.452	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	27	GLN	0	0.017	0.008	10.739	-0.174	-0.174	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.085	0.025	6.782	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	29	GLY	0	-0.073	-0.052	6.138	0.897	0.897	0.000	0.000	0.000	0.000
29	A	30	GLN	0	0.007	-0.001	2.129	-2.906	-3.115	3.238	-1.249	-1.779	-0.015
30	A	31	GLH	0	0.097	-0.013	2.340	2.199	2.954	12.313	-5.962	-7.105	0.007
31	A	32	THR	0	-0.069	-0.002	2.519	0.707	-10.244	5.291	9.512	-3.852	-0.016
32	A	33	GLN	0	0.007	-0.019	4.454	0.226	0.333	-0.001	-0.028	-0.078	0.000
33	A	34	GLU	-1	-0.916	-0.936	2.803	-11.404	-9.413	0.092	-0.965	-1.119	-0.007
34	A	35	TYR	0	0.038	0.020	4.893	0.804	0.939	-0.001	-0.001	-0.133	0.000
35	A	36	ARG	1	0.916	0.958	7.402	1.367	1.367	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.010	0.021	9.778	0.192	0.192	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.074	-0.054	11.791	-0.046	-0.046	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.802	0.880	15.624	0.271	0.271	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.843	-0.934	17.888	-0.109	-0.109	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.938	0.965	19.953	0.118	0.118	0.000	0.000	0.000	0.000
41	A	42	LYS	1	1.006	1.006	22.632	0.186	0.186	0.000	0.000	0.000	0.000
42	A	43	THR	0	0.050	0.037	19.822	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.063	0.036	19.926	0.031	0.031	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.023	-0.005	20.099	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	46	TRP	0	0.015	0.016	19.244	-0.048	-0.048	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.031	0.033	15.464	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.088	-0.067	16.891	-0.052	-0.052	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.953	0.975	17.957	0.313	0.313	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.033	0.009	16.258	0.035	0.035	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.065	0.036	16.680	-0.088	-0.088	0.000	0.000	0.000	0.000
51	A	52	GLN	0	0.070	0.010	10.567	-0.282	-0.282	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.955	-0.980	13.012	-0.654	-0.654	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.017	-0.012	14.835	0.030	0.030	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.028	0.030	9.956	0.041	0.041	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.948	0.980	9.164	1.299	1.299	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.910	0.957	9.741	0.431	0.431	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.000	0.011	11.122	0.175	0.175	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.059	-0.036	11.946	0.158	0.158	0.000	0.000	0.000	0.000
59	A	60	PHE	0	0.012	-0.011	11.671	-0.092	-0.092	0.000	0.000	0.000	0.000
60	A	61	PRO	0	0.006	0.004	17.390	0.044	0.044	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.015	0.006	21.079	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	63	PRO	0	-0.024	-0.027	24.042	0.023	0.023	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.003	0.006	27.042	0.016	0.016	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.049	-0.008	26.235	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	66	THR	0	0.053	0.007	28.642	0.011	0.011	0.000	0.000	0.000	0.000
66	A	67	TRP	0	0.123	0.042	29.307	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.897	-0.948	28.051	-0.156	-0.156	0.000	0.000	0.000	0.000
68	A	69	HIS	0	-0.028	0.007	23.833	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.060	0.078	24.545	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.015	-0.019	23.790	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.921	0.990	20.160	0.036	0.036	0.000	0.000	0.000	0.000
72	A	73	TYR	0	-0.054	-0.075	17.235	-0.052	-0.052	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.889	0.948	13.315	0.065	0.065	0.000	0.000	0.000	0.000
74	A	76	TYR	0	0.016	0.015	6.155	0.118	0.118	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.003	0.019	1.819	-3.770	-3.855	11.600	-4.658	-6.856	0.007
76	A	78	GLY	0	0.024	0.003	1.956	-0.074	-1.440	7.827	-4.386	-2.076	0.012
77	A	79	SER	0	-0.073	-0.053	2.443	10.531	1.624	0.303	8.828	-0.224	-0.003
78	A	80	ASP	-1	-0.890	-0.946	5.514	-0.683	-0.683	0.000	0.000	0.000	0.000
79	A	81	THR	0	-0.060	-0.034	8.268	0.269	0.269	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.010	0.000	4.360	0.269	0.381	-0.001	-0.010	-0.102	0.000
81	A	83	GLY	0	0.044	0.051	4.079	1.077	1.301	0.000	-0.044	-0.179	0.000
82	A	84	ARG	1	0.843	0.912	2.924	-4.480	-1.754	0.345	-1.369	-1.703	-0.013
83	A	85	SER	0	0.019	0.025	3.317	-0.151	0.520	0.050	-0.213	-0.508	-0.002
84	A	86	GLU	-1	-0.897	-0.946	4.279	0.286	0.416	0.000	-0.016	-0.114	0.000
85	A	87	SER	0	-0.020	-0.031	7.653	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	88	SER	0	0.020	0.019	10.088	0.048	0.048	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.871	-0.930	11.821	0.177	0.177	0.000	0.000	0.000	0.000
88	A	90	PRO	0	-0.079	-0.056	15.497	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.036	0.024	17.756	0.021	0.021	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.928	-0.978	19.632	-0.055	-0.055	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.043	-0.008	22.638	0.008	0.008	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.025	0.000	24.342	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.021	0.006	28.121	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.023	-0.017	30.691	0.003	0.003	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.004	-0.030	34.248	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.012	0.014	36.074	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	TYR	0	-0.002	0.000	36.907	0.002	0.002	0.000	0.000	0.000	0.000
98	A	100	ILE	0	0.018	0.000	41.144	0.000	0.000	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.852	0.914	42.634	0.034	0.034	0.000	0.000	0.000	0.000
100	A	102	PRO	0	-0.009	0.007	41.788	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.008	-0.018	44.858	0.000	0.000	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.001	-0.004	42.179	0.002	0.002	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.040	-0.013	46.063	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.020	0.010	48.126	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	GLN	0	-0.041	0.004	49.432	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	108	PRO	0	-0.015	-0.030	51.505	0.002	0.002	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.055	0.006	53.022	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	110	PRO	0	0.045	0.014	49.767	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	VAL	0	-0.019	0.007	50.124	0.002	0.002	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.008	0.009	48.730	0.000	0.000	0.000	0.000	0.000	0.000
111	A	113	ASN	0	0.000	-0.004	51.709	0.000	0.000	0.000	0.000	0.000	0.000
112	A	114	SER	0	0.044	0.002	49.345	0.001	0.001	0.000	0.000	0.000	0.000
113	A	115	GLY	0	-0.032	-0.015	47.940	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	GLY	0	-0.008	0.010	48.928	0.001	0.001	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.004	-0.015	45.835	0.003	0.003	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.008	0.009	46.339	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	119	THR	0	0.003	0.005	46.433	0.001	0.001	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.004	0.000	42.550	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	121	GLN	0	0.018	-0.008	45.682	0.002	0.002	0.000	0.000	0.000	0.000
120	A	122	CYS	0	-0.063	-0.008	38.450	0.000	0.000	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.856	-0.941	44.966	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	124	SER	0	0.041	0.006	44.770	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	125	GLN	0	-0.005	-0.002	46.907	0.001	0.001	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.022	-0.003	45.311	0.000	0.000	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.028	-0.010	45.838	0.002	0.002	0.000	0.000	0.000	0.000
126	A	128	PHE	0	0.003	-0.003	40.391	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.822	-0.842	38.396	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.029	0.026	37.248	0.005	0.005	0.000	0.000	0.000	0.000
129	A	131	PHE	0	-0.004	-0.020	38.118	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	132	ILE	0	-0.025	-0.002	33.242	0.006	0.006	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.013	0.005	36.518	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	134	CYS	0	-0.067	-0.024	30.630	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.946	0.978	34.984	-0.041	-0.041	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.906	-0.986	34.379	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	137	GLY	0	-0.056	-0.019	32.569	0.003	0.003	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-1.179	-0.931	30.260	0.027	0.027	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.532	-0.866	34.658	0.046	0.046	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-1.024	-1.061	27.451	0.090	0.090	0.000	0.000	0.000	0.000
139	A	141	HIS	0	-0.021	-0.044	24.440	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	142	PRO	0	-0.029	0.000	28.571	0.007	0.007	0.000	0.000	0.000	0.000
141	A	143	GLN	0	-0.009	0.009	28.911	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	145	LEU	0	0.008	-0.006	31.329	0.005	0.005	0.000	0.000	0.000	0.000
143	A	146	ASN	0	0.077	0.045	31.987	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	147	SER	0	-0.003	0.008	35.143	0.005	0.005	0.000	0.000	0.000	0.000
145	A	148	GLN	0	0.009	-0.008	36.538	0.001	0.001	0.000	0.000	0.000	0.000
146	A	149	PRO	0	0.021	0.002	38.613	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	150	HIS	0	0.021	0.006	41.324	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	151	ALA	0	-0.050	-0.018	42.940	0.000	0.000	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.903	0.958	38.266	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	GLY	0	0.017	0.016	44.495	0.001	0.001	0.000	0.000	0.000	0.000
151	A	154	SER	0	0.022	-0.005	45.244	0.000	0.000	0.000	0.000	0.000	0.000
152	A	155	SER	0	0.017	0.004	45.567	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	156	ARG	1	0.866	0.936	45.971	0.008	0.008	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.002	0.023	42.361	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	ILE	0	-0.030	-0.006	44.395	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	159	PHE	0	-0.005	-0.004	38.274	0.002	0.002	0.000	0.000	0.000	0.000
157	A	160	SER	0	-0.024	-0.004	42.656	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	161	VAL	0	-0.003	0.008	40.736	0.003	0.003	0.000	0.000	0.000	0.000
159	A	162	GLY	0	0.041	0.019	42.018	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	163	PRO	0	-0.023	-0.021	42.379	0.003	0.003	0.000	0.000	0.000	0.000
161	A	164	VAL	0	-0.016	0.009	43.320	0.002	0.002	0.000	0.000	0.000	0.000
162	A	165	SER	0	0.021	-0.003	43.551	0.001	0.001	0.000	0.000	0.000	0.000
163	A	166	PRO	0	0.023	0.009	44.858	0.000	0.000	0.000	0.000	0.000	0.000
164	A	167	SER	0	-0.043	-0.013	43.393	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.941	0.983	36.829	-0.050	-0.050	0.000	0.000	0.000	0.000
166	A	169	ARG	1	0.984	1.012	38.341	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	170	TRP	0	-0.056	-0.035	40.003	0.004	0.004	0.000	0.000	0.000	0.000
168	A	171	TRP	0	-0.036	-0.036	39.153	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	172	TYR	0	0.031	0.000	38.900	0.004	0.004	0.000	0.000	0.000	0.000
170	A	173	ARG	1	0.957	0.998	36.211	0.025	0.025	0.000	0.000	0.000	0.000
171	A	175	TYR	0	0.018	-0.004	35.271	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	176	ALA	0	0.035	0.024	38.495	0.005	0.005	0.000	0.000	0.000	0.000
173	A	177	TYR	0	-0.088	-0.080	33.815	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	178	ASP	-1	-0.773	-0.877	36.614	-0.049	-0.049	0.000	0.000	0.000	0.000
175	A	179	SER	0	-0.054	-0.092	34.278	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	180	ASN	0	-0.067	-0.033	33.197	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	181	SER	0	-0.067	-0.036	31.675	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	182	PRO	0	0.010	0.001	28.998	0.001	0.001	0.000	0.000	0.000	0.000
179	A	183	TYR	0	-0.082	-0.033	25.365	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	184	GLU	-1	-0.890	-0.946	29.369	-0.114	-0.114	0.000	0.000	0.000	0.000
181	A	185	TRP	0	-0.011	-0.017	30.741	0.009	0.009	0.000	0.000	0.000	0.000
182	A	186	SER	0	0.020	0.009	35.005	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	187	LEU	0	0.001	-0.002	37.530	0.000	0.000	0.000	0.000	0.000	0.000
184	A	188	PRO	0	-0.027	-0.009	37.764	0.003	0.003	0.000	0.000	0.000	0.000
185	A	189	SER	0	0.025	0.024	39.541	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	190	ASP	-1	-0.876	-0.921	42.067	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	191	LEU	0	-0.038	-0.028	40.585	0.002	0.002	0.000	0.000	0.000	0.000
188	A	192	LEU	0	-0.006	0.004	43.060	0.000	0.000	0.000	0.000	0.000	0.000
189	A	193	GLU	-1	-0.868	-0.928	43.606	0.006	0.006	0.000	0.000	0.000	0.000
190	A	194	LEU	0	-0.057	-0.022	44.637	0.000	0.000	0.000	0.000	0.000	0.000
191	A	195	LEU	0	0.008	0.010	46.607	0.001	0.001	0.000	0.000	0.000	0.000
192	A	196	VAL	0	-0.014	-0.012	46.506	0.000	0.000	0.000	0.000	0.000	0.000
193	A	197	LEU	0	0.013	0.004	49.585	0.000	0.000	0.000	0.000	0.000	0.000
194	A	198	GLY	0	-0.008	-0.006	51.552	0.003	0.003	0.000	0.000	0.000	0.000

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