FMO DATABASE

FMODB ID: 8961Y

Calculation Name: 2REM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2REM

Chain ID: A

ChEMBL ID:

UniProt ID: Q9PDE3

Base Structure: X-ray

Registration Date: 2023-09-23

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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2034870.696156
FMO2-HF: Nuclear repulsion	1962388.19483
FMO2-HF: Total energy	-72482.501325
FMO2-MP2: Total energy	-72697.188341

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:4:HIS)

Summations of interaction energy for fragment #1(A:4: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.
-184.091	-181.048	22.054	-11.506	-13.59	-0.111

Interaction energy analysis for fragmet #1(A:4:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.884 / q_NPA : 0.927

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	6	PRO	0	-0.003	0.002	2.754	-12.284	-7.976	1.894	-2.220	-3.983	-0.004
4	A	7	VAL	0	-0.003	-0.009	2.257	11.983	13.517	0.980	-0.730	-1.784	-0.005
5	A	8	VAL	0	-0.021	-0.007	4.524	0.206	0.251	-0.001	-0.008	-0.035	0.000
6	A	9	GLY	0	-0.016	-0.021	7.579	1.117	1.117	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.964	-0.968	3.447	-61.016	-60.290	0.008	-0.183	-0.551	-0.001
8	A	11	ASP	-1	-0.742	-0.853	1.729	-127.575	-131.373	19.176	-8.339	-7.039	-0.101
9	A	12	TYR	0	0.012	0.009	4.711	9.028	9.138	-0.001	-0.018	-0.090	0.000
10	A	13	VAL	0	0.006	0.019	8.071	-0.676	-0.676	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.809	-0.900	10.988	-20.052	-20.052	0.000	0.000	0.000	0.000
12	A	15	ILE	0	-0.039	-0.010	13.870	0.728	0.728	0.000	0.000	0.000	0.000
13	A	16	PRO	0	0.032	0.021	17.343	0.389	0.389	0.000	0.000	0.000	0.000
14	A	17	ASP	-1	-0.876	-0.957	20.147	-12.413	-12.413	0.000	0.000	0.000	0.000
15	A	18	GLY	0	-0.010	0.002	20.000	0.505	0.505	0.000	0.000	0.000	0.000
16	A	19	ARG	1	0.927	0.955	21.033	12.133	12.133	0.000	0.000	0.000	0.000
17	A	20	PRO	0	-0.023	0.012	22.451	-0.205	-0.205	0.000	0.000	0.000	0.000
18	A	21	PHE	0	-0.036	-0.029	23.376	0.623	0.623	0.000	0.000	0.000	0.000
19	A	22	ALA	0	-0.013	-0.001	25.599	0.618	0.618	0.000	0.000	0.000	0.000
20	A	23	PRO	0	0.027	0.005	26.633	-0.468	-0.468	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.033	0.038	22.629	0.186	0.186	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.037	-0.019	26.583	0.044	0.044	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.027	0.017	27.342	0.231	0.231	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.751	0.870	24.818	11.966	11.966	0.000	0.000	0.000	0.000
25	A	28	ILE	0	0.032	0.028	18.278	-0.088	-0.088	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.783	-0.867	21.081	-13.699	-13.699	0.000	0.000	0.000	0.000
27	A	30	VAL	0	0.012	-0.001	16.589	-0.946	-0.946	0.000	0.000	0.000	0.000
28	A	31	VAL	0	-0.007	0.003	19.190	0.749	0.749	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.793	-0.910	17.880	-16.706	-16.706	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.029	-0.015	19.031	1.029	1.029	0.000	0.000	0.000	0.000
31	A	34	PHE	0	0.037	0.007	19.863	-0.576	-0.576	0.000	0.000	0.000	0.000
32	A	35	GLY	0	0.070	0.000	22.229	0.526	0.526	0.000	0.000	0.000	0.000
33	A	36	TYR	0	-0.026	-0.027	24.860	-0.072	-0.072	0.000	0.000	0.000	0.000
34	A	37	THR	0	0.042	0.029	27.307	-0.044	-0.044	0.000	0.000	0.000	0.000
35	A	38	CYS	0	-0.075	-0.015	20.790	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	39	PRO	0	0.064	0.033	22.907	-0.163	-0.163	0.000	0.000	0.000	0.000
37	A	40	HIS	0	0.025	0.000	17.884	-0.201	-0.201	0.000	0.000	0.000	0.000
38	A	41	CYS	0	-0.066	-0.003	19.204	-0.565	-0.565	0.000	0.000	0.000	0.000
39	A	42	ALA	0	0.028	0.026	20.871	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	43	HIS	0	-0.001	-0.005	19.985	-0.092	-0.092	0.000	0.000	0.000	0.000
41	A	44	PHE	0	-0.045	-0.008	14.295	-0.554	-0.554	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.757	-0.868	18.704	-13.011	-13.011	0.000	0.000	0.000	0.000
43	A	46	SER	0	-0.006	-0.005	21.749	-0.166	-0.166	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.900	0.955	15.857	17.470	17.470	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.006	0.012	16.967	-0.387	-0.387	0.000	0.000	0.000	0.000
46	A	49	GLN	0	0.011	-0.017	19.026	0.141	0.141	0.000	0.000	0.000	0.000
47	A	50	ALA	0	-0.022	-0.003	20.819	0.252	0.252	0.000	0.000	0.000	0.000
48	A	51	TRP	0	-0.048	-0.031	14.729	0.357	0.357	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.023	0.005	19.059	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	53	ALA	0	-0.051	-0.029	21.316	0.315	0.315	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.866	0.928	15.638	18.112	18.112	0.000	0.000	0.000	0.000
52	A	55	GLN	0	-0.005	0.007	16.478	0.151	0.151	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.024	0.026	20.993	0.841	0.841	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.964	0.959	23.019	10.726	10.726	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.740	-0.829	22.131	-14.563	-14.563	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.046	0.033	19.739	-0.049	-0.049	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.747	0.838	22.570	13.325	13.325	0.000	0.000	0.000	0.000
58	A	61	PHE	0	0.046	0.028	19.915	-0.299	-0.299	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.066	-0.034	21.966	1.014	1.014	0.000	0.000	0.000	0.000
60	A	63	LEU	0	0.019	0.035	22.283	-0.607	-0.607	0.000	0.000	0.000	0.000
61	A	64	VAL	0	0.002	-0.004	23.519	0.712	0.712	0.000	0.000	0.000	0.000
62	A	65	PRO	0	-0.030	0.007	24.019	-0.421	-0.421	0.000	0.000	0.000	0.000
63	A	66	ALA	0	0.052	0.001	23.310	0.040	0.040	0.000	0.000	0.000	0.000
64	A	67	VAL	0	-0.095	-0.032	25.200	0.338	0.338	0.000	0.000	0.000	0.000
65	A	68	PHE	0	-0.010	-0.017	21.446	-0.134	-0.134	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.033	0.028	27.651	0.065	0.065	0.000	0.000	0.000	0.000
67	A	70	GLY	0	-0.021	-0.025	30.722	-0.172	-0.172	0.000	0.000	0.000	0.000
68	A	71	VAL	0	0.027	-0.001	30.189	0.093	0.093	0.000	0.000	0.000	0.000
69	A	72	TRP	0	0.004	0.012	22.753	-0.073	-0.073	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.803	-0.906	29.797	-10.176	-10.176	0.000	0.000	0.000	0.000
71	A	74	PRO	0	0.018	0.004	32.268	0.055	0.055	0.000	0.000	0.000	0.000
72	A	75	PHE	0	0.077	0.025	30.367	0.054	0.054	0.000	0.000	0.000	0.000
73	A	76	ALA	0	-0.029	-0.011	29.310	-0.112	-0.112	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.789	0.873	30.536	8.643	8.643	0.000	0.000	0.000	0.000
75	A	78	ALA	0	0.008	0.010	33.426	0.180	0.180	0.000	0.000	0.000	0.000
76	A	79	TYR	0	-0.008	-0.002	27.754	0.210	0.210	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.016	-0.008	30.371	0.116	0.116	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.013	0.000	33.343	0.175	0.175	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.047	0.022	34.045	0.191	0.191	0.000	0.000	0.000	0.000
80	A	83	ASP	-1	-0.899	-0.938	32.138	-9.946	-9.946	0.000	0.000	0.000	0.000
81	A	84	VAL	0	-0.053	-0.027	34.331	0.152	0.152	0.000	0.000	0.000	0.000
82	A	85	LEU	0	-0.054	-0.022	37.506	0.264	0.264	0.000	0.000	0.000	0.000
83	A	86	GLY	0	-0.007	0.010	36.696	0.142	0.142	0.000	0.000	0.000	0.000
84	A	87	VAL	0	-0.016	-0.021	36.611	0.002	0.002	0.000	0.000	0.000	0.000
85	A	88	ALA	0	0.032	0.033	31.306	-0.119	-0.119	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.914	0.931	29.243	10.330	10.330	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.858	0.954	31.330	8.195	8.195	0.000	0.000	0.000	0.000
88	A	91	SER	0	-0.013	-0.022	32.942	0.117	0.117	0.000	0.000	0.000	0.000
89	A	92	HIS	0	0.006	0.027	24.438	0.481	0.481	0.000	0.000	0.000	0.000
90	A	93	THR	0	0.014	-0.019	26.759	0.040	0.040	0.000	0.000	0.000	0.000
91	A	94	ALA	0	0.020	0.011	28.594	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	95	MET	0	-0.002	0.024	30.788	0.253	0.253	0.000	0.000	0.000	0.000
93	A	96	PHE	0	-0.007	-0.007	24.018	0.012	0.012	0.000	0.000	0.000	0.000
94	A	97	GLU	-1	-0.801	-0.882	28.777	-9.242	-9.242	0.000	0.000	0.000	0.000
95	A	98	ALA	0	-0.012	-0.013	30.805	0.199	0.199	0.000	0.000	0.000	0.000
96	A	99	ILE	0	-0.044	-0.014	30.173	0.201	0.201	0.000	0.000	0.000	0.000
97	A	100	HIS	0	-0.079	-0.059	27.107	0.154	0.154	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.945	-0.961	28.244	-10.917	-10.917	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.740	0.851	31.951	9.200	9.200	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.008	0.025	34.324	0.255	0.255	0.000	0.000	0.000	0.000
101	A	104	SER	0	-0.040	-0.027	35.828	0.158	0.158	0.000	0.000	0.000	0.000
102	A	105	VAL	0	-0.031	-0.021	35.209	0.183	0.183	0.000	0.000	0.000	0.000
103	A	106	PRO	0	0.006	0.029	35.160	-0.299	-0.299	0.000	0.000	0.000	0.000
104	A	107	ILE	0	0.038	0.003	29.626	-0.116	-0.116	0.000	0.000	0.000	0.000
105	A	108	GLN	0	-0.024	-0.034	33.635	-0.232	-0.232	0.000	0.000	0.000	0.000
106	A	109	ASN	0	-0.049	-0.040	36.242	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	110	VAL	0	0.006	0.039	35.352	0.185	0.185	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.046	0.031	38.499	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	112	PRO	0	-0.051	-0.040	40.456	-0.126	-0.126	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.871	-0.948	41.635	-7.223	-7.223	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.784	-0.900	40.566	-7.850	-7.850	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.021	-0.009	35.789	-0.103	-0.103	0.000	0.000	0.000	0.000
113	A	116	ALA	0	-0.032	-0.013	39.463	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	117	VAL	0	-0.012	-0.004	42.476	0.060	0.060	0.000	0.000	0.000	0.000
115	A	118	PHE	0	0.012	0.010	34.407	0.013	0.013	0.000	0.000	0.000	0.000
116	A	119	TYR	0	-0.002	-0.029	33.626	-0.047	-0.047	0.000	0.000	0.000	0.000
117	A	120	ALA	0	0.007	0.014	39.993	0.028	0.028	0.000	0.000	0.000	0.000
118	A	121	GLY	0	-0.018	0.003	41.525	0.119	0.119	0.000	0.000	0.000	0.000
119	A	122	TYR	0	-0.039	-0.029	36.186	-0.129	-0.129	0.000	0.000	0.000	0.000
120	A	123	GLY	0	-0.031	-0.018	40.822	-0.042	-0.042	0.000	0.000	0.000	0.000
121	A	124	VAL	0	-0.075	-0.030	40.575	0.122	0.122	0.000	0.000	0.000	0.000
122	A	125	GLN	0	0.048	0.016	43.846	0.080	0.080	0.000	0.000	0.000	0.000
123	A	126	PRO	0	0.068	0.025	45.434	-0.102	-0.102	0.000	0.000	0.000	0.000
124	A	127	ASP	-1	-0.850	-0.920	45.832	-6.528	-6.528	0.000	0.000	0.000	0.000
125	A	128	ARG	1	0.945	0.972	43.179	7.220	7.220	0.000	0.000	0.000	0.000
126	A	129	PHE	0	0.027	0.034	37.759	-0.169	-0.169	0.000	0.000	0.000	0.000
127	A	130	VAL	0	0.027	0.015	42.327	-0.164	-0.164	0.000	0.000	0.000	0.000
128	A	131	ALA	0	-0.003	-0.004	44.154	-0.066	-0.066	0.000	0.000	0.000	0.000
129	A	132	THR	0	-0.081	-0.057	39.612	-0.047	-0.047	0.000	0.000	0.000	0.000
130	A	133	PHE	0	0.011	-0.005	36.751	-0.145	-0.145	0.000	0.000	0.000	0.000
131	A	134	ASN	0	-0.056	-0.032	39.674	-0.243	-0.243	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.065	0.050	41.624	0.156	0.156	0.000	0.000	0.000	0.000
133	A	136	PRO	0	-0.002	-0.014	40.707	-0.229	-0.229	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.756	-0.850	37.189	-8.863	-8.863	0.000	0.000	0.000	0.000
135	A	138	VAL	0	0.020	0.015	35.865	-0.300	-0.300	0.000	0.000	0.000	0.000
136	A	139	GLU	-1	-0.775	-0.854	35.808	-8.854	-8.854	0.000	0.000	0.000	0.000
137	A	140	LYS	1	0.846	0.899	35.706	8.418	8.418	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.826	0.898	32.571	9.102	9.102	0.000	0.000	0.000	0.000
139	A	142	PHE	0	0.020	0.022	31.450	-0.409	-0.409	0.000	0.000	0.000	0.000
140	A	143	GLN	0	0.014	-0.007	31.368	-0.545	-0.545	0.000	0.000	0.000	0.000
141	A	144	ALA	0	-0.013	0.005	30.470	-0.244	-0.244	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.004	-0.003	27.318	-0.408	-0.408	0.000	0.000	0.000	0.000
143	A	146	ARG	1	0.915	0.960	26.550	9.403	9.403	0.000	0.000	0.000	0.000
144	A	147	ALA	0	-0.021	-0.008	27.339	-0.275	-0.275	0.000	0.000	0.000	0.000
145	A	148	TYR	0	-0.001	-0.025	20.848	-0.524	-0.524	0.000	0.000	0.000	0.000
146	A	149	ALA	0	0.032	0.016	22.659	-0.635	-0.635	0.000	0.000	0.000	0.000
147	A	150	LEU	0	-0.049	-0.038	22.695	-0.445	-0.445	0.000	0.000	0.000	0.000
148	A	151	LYS	1	0.774	0.898	22.383	13.226	13.226	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.011	-0.008	17.552	-0.389	-0.389	0.000	0.000	0.000	0.000
150	A	153	ARG	1	0.871	0.950	18.206	13.015	13.015	0.000	0.000	0.000	0.000
151	A	154	PRO	0	0.044	0.020	17.404	-0.758	-0.758	0.000	0.000	0.000	0.000
152	A	155	VAL	0	-0.022	-0.010	16.061	0.902	0.902	0.000	0.000	0.000	0.000
153	A	156	GLY	0	0.022	0.024	17.150	-0.546	-0.546	0.000	0.000	0.000	0.000
154	A	157	THR	0	-0.029	-0.016	18.113	0.055	0.055	0.000	0.000	0.000	0.000
155	A	158	PRO	0	0.034	0.000	15.239	0.440	0.440	0.000	0.000	0.000	0.000
156	A	159	THR	0	-0.004	-0.018	14.995	-1.412	-1.412	0.000	0.000	0.000	0.000
157	A	160	ILE	0	-0.003	0.007	13.358	1.218	1.218	0.000	0.000	0.000	0.000
158	A	161	VAL	0	0.002	0.004	14.254	-1.252	-1.252	0.000	0.000	0.000	0.000
159	A	162	VAL	0	0.004	0.000	13.806	0.909	0.909	0.000	0.000	0.000	0.000
160	A	163	ASN	0	0.006	-0.041	16.348	0.379	0.379	0.000	0.000	0.000	0.000
161	A	164	GLY	0	0.001	0.005	19.124	0.628	0.628	0.000	0.000	0.000	0.000
162	A	165	ARG	1	0.778	0.883	16.208	18.902	18.902	0.000	0.000	0.000	0.000
163	A	166	TYR	0	-0.033	-0.046	11.902	-0.841	-0.841	0.000	0.000	0.000	0.000
164	A	167	MET	0	-0.019	0.010	12.718	1.378	1.378	0.000	0.000	0.000	0.000
165	A	168	VAL	0	-0.030	-0.016	8.651	-1.795	-1.795	0.000	0.000	0.000	0.000
166	A	169	THR	0	-0.070	-0.049	7.575	3.372	3.372	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.036	0.014	6.173	-2.906	-2.906	0.000	0.000	0.000	0.000
168	A	171	HIS	0	-0.067	-0.038	6.276	4.984	4.984	0.000	0.000	0.000	0.000
169	A	172	ASP	-1	-0.797	-0.893	7.961	-26.829	-26.829	0.000	0.000	0.000	0.000
170	A	173	PHE	0	0.017	0.013	10.213	-1.206	-1.206	0.000	0.000	0.000	0.000
171	A	174	GLU	-1	-0.804	-0.931	10.983	-21.129	-21.129	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.852	-0.913	5.048	-53.960	-53.887	-0.001	-0.002	-0.070	0.000
173	A	176	THR	0	0.006	-0.008	7.588	-2.071	-2.071	0.000	0.000	0.000	0.000
174	A	177	LEU	0	-0.028	0.002	9.690	0.392	0.392	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.859	0.927	5.413	40.885	40.885	0.000	0.000	0.000	0.000
176	A	179	ILE	0	-0.011	0.005	4.510	-0.002	0.043	-0.001	-0.006	-0.038	0.000
177	A	180	THR	0	-0.012	-0.026	7.799	2.193	2.193	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.837	-0.911	11.409	-20.973	-20.973	0.000	0.000	0.000	0.000
179	A	182	TYR	0	-0.019	0.008	7.197	3.149	3.149	0.000	0.000	0.000	0.000
180	A	183	LEU	0	-0.003	0.003	9.579	1.975	1.975	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.014	-0.012	11.931	1.979	1.979	0.000	0.000	0.000	0.000
182	A	185	SER	0	-0.037	-0.038	13.171	1.984	1.984	0.000	0.000	0.000	0.000
183	A	186	ARG	1	0.897	0.957	9.741	28.612	28.612	0.000	0.000	0.000	0.000
184	A	187	GLU	-1	-0.831	-0.883	14.662	-17.330	-17.330	0.000	0.000	0.000	0.000
185	A	188	ARG	1	0.817	0.877	17.423	18.096	18.096	0.000	0.000	0.000	0.000
186	A	189	ALA	0	-0.030	-0.004	16.815	0.993	0.993	0.000	0.000	0.000	0.000
187	A	190	ALA	0	0.024	0.006	17.984	0.859	0.859	0.000	0.000	0.000	0.000
188	A	191	SER	0	-0.111	-0.058	19.752	0.980	0.980	0.000	0.000	0.000	0.000
189	A	192	HIS	0	-0.028	-0.007	21.785	1.092	1.092	0.000	0.000	0.000	0.000
190	A	193	GLY	0	-0.056	-0.017	21.295	0.168	0.168	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:HIS)