FMO DATABASE

FMODB ID: QY58Y

Calculation Name: 1JRH-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JRH

Chain ID: H

ChEMBL ID:

UniProt ID: P01869

Base Structure: X-ray

Registration Date: 2023-06-26

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	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	182
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1730299.778723
FMO2-HF: Nuclear repulsion	1659718.947583
FMO2-HF: Total energy	-70580.831141
FMO2-MP2: Total energy	-70786.267845

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(H:1:ALA)

Summations of interaction energy for fragment #1(H:1:ALA)

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.
-0.795	1.42	0.034	-0.832	-1.417	0.003

Interaction energy analysis for fragmet #1(H:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.001

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	H	3	LYS	1	0.950	0.990	3.865	0.573	1.873	-0.008	-0.517	-0.775	0.002
4	H	4	LEU	0	0.014	-0.010	5.921	0.248	0.248	0.000	0.000	0.000	0.000
5	H	5	GLN	0	-0.036	-0.018	9.644	-0.100	-0.100	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.743	-0.859	11.891	-0.274	-0.274	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.064	-0.037	15.693	-0.022	-0.022	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.043	0.009	18.309	0.019	0.019	0.000	0.000	0.000	0.000
9	H	9	PRO	0	-0.007	0.005	22.131	-0.009	-0.009	0.000	0.000	0.000	0.000
10	H	10	GLY	0	0.046	0.049	24.539	0.003	0.003	0.000	0.000	0.000	0.000
11	H	11	ILE	0	-0.048	-0.041	25.626	0.006	0.006	0.000	0.000	0.000	0.000
12	H	12	LEU	0	-0.036	-0.002	29.125	-0.001	-0.001	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.876	0.936	31.446	0.063	0.063	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.040	-0.004	34.812	0.000	0.000	0.000	0.000	0.000	0.000
15	H	15	SER	0	-0.014	-0.007	37.045	0.000	0.000	0.000	0.000	0.000	0.000
16	H	16	GLN	0	0.010	0.026	33.402	-0.001	-0.001	0.000	0.000	0.000	0.000
17	H	17	THR	0	-0.004	-0.012	30.067	0.004	0.004	0.000	0.000	0.000	0.000
18	H	18	LEU	0	0.013	0.018	25.572	-0.004	-0.004	0.000	0.000	0.000	0.000
19	H	19	SER	0	-0.042	-0.027	24.876	0.010	0.010	0.000	0.000	0.000	0.000
20	H	20	LEU	0	-0.003	0.010	20.877	-0.009	-0.009	0.000	0.000	0.000	0.000
21	H	21	THR	0	-0.013	-0.009	16.567	0.022	0.022	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.057	-0.024	14.400	-0.017	-0.017	0.000	0.000	0.000	0.000
23	H	23	SER	0	0.044	0.031	12.050	0.068	0.068	0.000	0.000	0.000	0.000
24	H	24	PHE	0	-0.044	-0.015	8.885	-0.093	-0.093	0.000	0.000	0.000	0.000
25	H	25	SER	0	0.007	-0.003	3.921	0.049	0.252	-0.001	-0.046	-0.156	0.000
26	H	26	GLY	0	0.034	0.013	3.609	-0.801	-0.361	0.041	-0.221	-0.260	0.001
27	H	27	PHE	0	-0.004	-0.013	4.146	-0.021	0.251	0.002	-0.048	-0.226	0.000
28	H	28	SER	0	0.075	0.043	7.976	-0.271	-0.271	0.000	0.000	0.000	0.000
29	H	29	LEU	0	0.003	0.010	11.164	0.022	0.022	0.000	0.000	0.000	0.000
30	H	30	THR	0	0.027	-0.004	14.399	-0.031	-0.031	0.000	0.000	0.000	0.000
31	H	31	THR	0	-0.045	-0.021	13.159	0.022	0.022	0.000	0.000	0.000	0.000
32	H	32	TYR	0	0.036	0.012	15.776	-0.026	-0.026	0.000	0.000	0.000	0.000
33	H	33	GLY	0	0.021	0.017	17.807	0.033	0.033	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.027	-0.006	11.441	-0.029	-0.029	0.000	0.000	0.000	0.000
35	H	35	GLY	0	0.049	0.010	15.631	-0.026	-0.026	0.000	0.000	0.000	0.000
36	H	35	VAL	0	-0.057	-0.020	13.741	0.005	0.005	0.000	0.000	0.000	0.000
37	H	35	GLY	0	0.052	0.036	16.514	0.009	0.009	0.000	0.000	0.000	0.000
38	H	36	TRP	0	-0.049	-0.024	18.028	-0.034	-0.034	0.000	0.000	0.000	0.000
39	H	37	ILE	0	-0.007	-0.007	18.245	0.018	0.018	0.000	0.000	0.000	0.000
40	H	38	ARG	1	0.808	0.893	21.563	0.040	0.040	0.000	0.000	0.000	0.000
41	H	39	GLN	0	0.048	0.023	22.324	0.016	0.016	0.000	0.000	0.000	0.000
42	H	40	SER	0	-0.008	-0.014	25.232	-0.007	-0.007	0.000	0.000	0.000	0.000
43	H	41	SER	0	0.008	-0.014	28.065	-0.001	-0.001	0.000	0.000	0.000	0.000
44	H	42	GLY	0	0.004	0.009	28.797	0.005	0.005	0.000	0.000	0.000	0.000
45	H	43	LYS	1	0.915	0.965	28.921	0.055	0.055	0.000	0.000	0.000	0.000
46	H	44	GLY	0	0.054	0.032	26.941	-0.005	-0.005	0.000	0.000	0.000	0.000
47	H	45	LEU	0	-0.019	-0.009	21.434	-0.002	-0.002	0.000	0.000	0.000	0.000
48	H	46	GLU	-1	-0.836	-0.892	25.113	-0.037	-0.037	0.000	0.000	0.000	0.000
49	H	47	TRP	0	0.007	-0.001	22.516	-0.007	-0.007	0.000	0.000	0.000	0.000
50	H	48	LEU	0	-0.013	-0.006	24.175	0.004	0.004	0.000	0.000	0.000	0.000
51	H	49	ALA	0	0.019	-0.005	23.813	0.007	0.007	0.000	0.000	0.000	0.000
52	H	50	HIS	0	-0.008	0.000	18.462	-0.027	-0.027	0.000	0.000	0.000	0.000
53	H	51	ILE	0	-0.038	0.001	19.167	0.000	0.000	0.000	0.000	0.000	0.000
54	H	52	TRP	0	0.054	0.028	18.889	0.014	0.014	0.000	0.000	0.000	0.000
55	H	53	TRP	0	0.041	0.014	18.069	-0.005	-0.005	0.000	0.000	0.000	0.000
56	H	54	ASP	-1	-0.893	-0.951	19.282	0.097	0.097	0.000	0.000	0.000	0.000
57	H	55	ASP	-1	-0.813	-0.876	22.393	0.025	0.025	0.000	0.000	0.000	0.000
58	H	56	ASP	-1	-0.804	-0.871	23.618	0.039	0.039	0.000	0.000	0.000	0.000
59	H	57	LYS	1	0.761	0.846	23.983	-0.025	-0.025	0.000	0.000	0.000	0.000
60	H	58	TYR	0	-0.072	-0.030	25.081	-0.001	-0.001	0.000	0.000	0.000	0.000
61	H	59	TYR	0	0.038	0.000	25.969	-0.008	-0.008	0.000	0.000	0.000	0.000
62	H	60	ASN	0	0.006	0.000	28.290	0.009	0.009	0.000	0.000	0.000	0.000
63	H	61	PRO	0	0.004	-0.016	29.948	-0.002	-0.002	0.000	0.000	0.000	0.000
64	H	62	SER	0	0.004	0.007	33.559	0.001	0.001	0.000	0.000	0.000	0.000
65	H	63	LEU	0	-0.001	0.001	30.353	-0.002	-0.002	0.000	0.000	0.000	0.000
66	H	64	LYS	1	0.959	0.988	31.571	-0.006	-0.006	0.000	0.000	0.000	0.000
67	H	65	SER	0	-0.008	-0.003	32.628	-0.001	-0.001	0.000	0.000	0.000	0.000
68	H	66	ARG	1	0.774	0.867	32.548	0.042	0.042	0.000	0.000	0.000	0.000
69	H	67	LEU	0	-0.021	0.002	27.294	-0.006	-0.006	0.000	0.000	0.000	0.000
70	H	68	THR	0	-0.020	-0.017	27.120	0.007	0.007	0.000	0.000	0.000	0.000
71	H	69	ILE	0	-0.011	0.006	20.630	-0.012	-0.012	0.000	0.000	0.000	0.000
72	H	70	SER	0	-0.011	-0.009	22.362	0.008	0.008	0.000	0.000	0.000	0.000
73	H	71	LYS	1	0.807	0.885	17.515	-0.098	-0.098	0.000	0.000	0.000	0.000
74	H	72	ASP	-1	-0.758	-0.833	17.539	-0.012	-0.012	0.000	0.000	0.000	0.000
75	H	73	THR	0	0.034	0.002	14.397	-0.031	-0.031	0.000	0.000	0.000	0.000
76	H	74	SER	0	-0.080	-0.049	14.562	0.007	0.007	0.000	0.000	0.000	0.000
77	H	75	ARG	1	0.841	0.899	14.708	0.068	0.068	0.000	0.000	0.000	0.000
78	H	76	ASN	0	-0.024	-0.002	9.931	-0.004	-0.004	0.000	0.000	0.000	0.000
79	H	77	GLN	0	-0.008	-0.008	12.213	-0.059	-0.059	0.000	0.000	0.000	0.000
80	H	78	VAL	0	0.025	0.011	14.971	0.049	0.049	0.000	0.000	0.000	0.000
81	H	79	PHE	0	-0.029	-0.023	17.387	-0.035	-0.035	0.000	0.000	0.000	0.000
82	H	80	LEU	0	-0.004	0.000	20.663	0.018	0.018	0.000	0.000	0.000	0.000
83	H	81	LYS	1	0.911	0.945	23.538	0.058	0.058	0.000	0.000	0.000	0.000
84	H	82	ILE	0	0.029	0.012	26.166	0.006	0.006	0.000	0.000	0.000	0.000
85	H	82	THR	0	0.044	0.018	29.591	-0.004	-0.004	0.000	0.000	0.000	0.000
86	H	82	SER	0	0.024	0.008	33.189	0.000	0.000	0.000	0.000	0.000	0.000
87	H	82	VAL	0	-0.043	-0.006	31.310	0.001	0.001	0.000	0.000	0.000	0.000
88	H	83	ALA	0	0.063	0.025	33.983	0.003	0.003	0.000	0.000	0.000	0.000
89	H	84	THR	0	0.052	0.017	33.856	-0.003	-0.003	0.000	0.000	0.000	0.000
90	H	85	ALA	0	0.018	0.014	33.621	-0.004	-0.004	0.000	0.000	0.000	0.000
91	H	86	ASP	-1	-0.774	-0.848	30.068	-0.052	-0.052	0.000	0.000	0.000	0.000
92	H	87	THR	0	-0.001	0.009	28.848	-0.009	-0.009	0.000	0.000	0.000	0.000
93	H	88	ALA	0	-0.036	-0.002	25.968	0.005	0.005	0.000	0.000	0.000	0.000
94	H	89	THR	0	0.004	0.009	20.229	-0.010	-0.010	0.000	0.000	0.000	0.000
95	H	90	TYR	0	-0.048	-0.046	21.403	0.015	0.015	0.000	0.000	0.000	0.000
96	H	91	TYR	0	0.031	0.006	16.555	-0.014	-0.014	0.000	0.000	0.000	0.000
97	H	93	ALA	0	0.041	0.014	13.611	-0.049	-0.049	0.000	0.000	0.000	0.000
98	H	94	ARG	1	0.810	0.883	7.848	-0.432	-0.432	0.000	0.000	0.000	0.000
99	H	95	ARG	1	0.838	0.923	13.717	-0.182	-0.182	0.000	0.000	0.000	0.000
100	H	96	ALA	0	0.013	0.001	13.360	0.047	0.047	0.000	0.000	0.000	0.000
101	H	97	PRO	0	-0.042	-0.003	10.869	-0.015	-0.015	0.000	0.000	0.000	0.000
102	H	98	PHE	0	-0.019	-0.024	12.570	0.039	0.039	0.000	0.000	0.000	0.000
103	H	99	TYR	0	0.060	0.019	17.188	-0.030	-0.030	0.000	0.000	0.000	0.000
104	H	100	GLY	0	0.000	0.011	20.925	-0.003	-0.003	0.000	0.000	0.000	0.000
105	H	100	ASN	0	-0.010	-0.013	17.512	-0.037	-0.037	0.000	0.000	0.000	0.000
106	H	100	HIS	0	0.048	0.011	19.461	0.018	0.018	0.000	0.000	0.000	0.000
107	H	100	ALA	0	0.004	0.019	18.185	-0.018	-0.018	0.000	0.000	0.000	0.000
108	H	100	MET	0	0.001	0.003	15.678	0.014	0.014	0.000	0.000	0.000	0.000
109	H	101	ASP	-1	-0.736	-0.844	11.081	0.190	0.190	0.000	0.000	0.000	0.000
110	H	102	TYR	0	-0.029	-0.012	5.888	0.052	0.052	0.000	0.000	0.000	0.000
111	H	103	TRP	0	0.016	-0.019	10.725	0.037	0.037	0.000	0.000	0.000	0.000
112	H	104	GLY	0	0.012	0.017	10.449	-0.107	-0.107	0.000	0.000	0.000	0.000
113	H	105	GLN	0	-0.034	-0.017	12.097	-0.005	-0.005	0.000	0.000	0.000	0.000
114	H	106	GLY	0	0.008	-0.001	13.835	0.042	0.042	0.000	0.000	0.000	0.000
115	H	107	THR	0	-0.079	-0.045	17.152	-0.009	-0.009	0.000	0.000	0.000	0.000
116	H	108	THR	0	0.015	0.012	19.704	0.015	0.015	0.000	0.000	0.000	0.000
117	H	109	VAL	0	-0.054	-0.027	23.266	-0.004	-0.004	0.000	0.000	0.000	0.000
118	H	110	THR	0	-0.002	-0.005	26.200	0.008	0.008	0.000	0.000	0.000	0.000
119	H	111	VAL	0	-0.024	-0.013	29.826	0.000	0.000	0.000	0.000	0.000	0.000
120	H	112	SER	0	-0.025	-0.034	32.655	0.003	0.003	0.000	0.000	0.000	0.000
121	H	113	SER	0	0.016	-0.017	35.773	-0.001	-0.001	0.000	0.000	0.000	0.000
122	H	114	ALA	0	-0.009	0.025	37.182	0.002	0.002	0.000	0.000	0.000	0.000
123	H	115	LYS	1	0.954	0.964	37.491	0.050	0.050	0.000	0.000	0.000	0.000
124	H	116	THR	0	-0.005	0.000	34.417	0.001	0.001	0.000	0.000	0.000	0.000
125	H	117	THR	0	-0.034	-0.007	36.657	0.004	0.004	0.000	0.000	0.000	0.000
126	H	118	PRO	0	0.024	0.014	38.104	-0.002	-0.002	0.000	0.000	0.000	0.000
127	H	142	CYS	0	-0.044	-0.012	40.349	0.001	0.001	0.000	0.000	0.000	0.000
128	H	143	LEU	0	-0.038	-0.025	42.215	-0.001	-0.001	0.000	0.000	0.000	0.000
129	H	144	VAL	0	-0.017	-0.006	38.110	0.001	0.001	0.000	0.000	0.000	0.000
130	H	145	LYS	1	0.947	0.959	40.389	0.045	0.045	0.000	0.000	0.000	0.000
131	H	146	GLY	0	0.013	0.009	41.713	-0.001	-0.001	0.000	0.000	0.000	0.000
132	H	147	TYR	0	-0.044	-0.033	34.058	0.002	0.002	0.000	0.000	0.000	0.000
133	H	148	PHE	0	0.034	0.011	33.851	-0.001	-0.001	0.000	0.000	0.000	0.000
134	H	149	PRO	0	-0.004	0.009	31.015	0.002	0.002	0.000	0.000	0.000	0.000
135	H	150	GLU	-1	-0.748	-0.875	29.737	-0.084	-0.084	0.000	0.000	0.000	0.000
136	H	151	PRO	0	-0.049	-0.039	26.920	-0.004	-0.004	0.000	0.000	0.000	0.000
137	H	152	VAL	0	0.018	0.036	29.722	0.004	0.004	0.000	0.000	0.000	0.000
138	H	153	THR	0	-0.036	-0.020	30.406	-0.007	-0.007	0.000	0.000	0.000	0.000
139	H	154	VAL	0	0.002	-0.002	32.608	0.003	0.003	0.000	0.000	0.000	0.000
140	H	156	THR	0	0.032	0.038	33.086	0.002	0.002	0.000	0.000	0.000	0.000
141	H	157	TRP	0	0.073	0.005	35.734	0.004	0.004	0.000	0.000	0.000	0.000
142	H	161	ASN	0	0.023	0.002	39.066	-0.001	-0.001	0.000	0.000	0.000	0.000
143	H	162	SER	0	0.013	-0.010	36.814	0.000	0.000	0.000	0.000	0.000	0.000
144	H	163	GLY	0	0.013	0.014	35.419	-0.004	-0.004	0.000	0.000	0.000	0.000
145	H	164	SER	0	-0.068	-0.030	36.189	0.001	0.001	0.000	0.000	0.000	0.000
146	H	165	LEU	0	0.011	0.011	38.192	0.003	0.003	0.000	0.000	0.000	0.000
147	H	166	SER	0	-0.012	0.016	34.019	-0.002	-0.002	0.000	0.000	0.000	0.000
148	H	167	SER	0	-0.006	-0.007	35.987	0.000	0.000	0.000	0.000	0.000	0.000
149	H	168	GLY	0	0.066	0.022	37.752	0.000	0.000	0.000	0.000	0.000	0.000
150	H	171	VAL	0	-0.056	-0.023	36.332	0.002	0.002	0.000	0.000	0.000	0.000
151	H	172	HIS	0	-0.044	-0.020	36.866	-0.001	-0.001	0.000	0.000	0.000	0.000
152	H	173	THR	0	-0.059	-0.034	34.024	0.001	0.001	0.000	0.000	0.000	0.000
153	H	174	PHE	0	0.009	0.005	34.641	-0.002	-0.002	0.000	0.000	0.000	0.000
154	H	175	PRO	0	0.006	-0.001	32.404	-0.003	-0.003	0.000	0.000	0.000	0.000
155	H	176	ALA	0	-0.001	0.001	33.462	0.004	0.004	0.000	0.000	0.000	0.000
156	H	177	VAL	0	-0.024	-0.012	34.905	0.000	0.000	0.000	0.000	0.000	0.000
157	H	178	LEU	0	-0.045	-0.017	35.999	-0.001	-0.001	0.000	0.000	0.000	0.000
158	H	179	GLN	0	0.060	0.042	38.581	0.003	0.003	0.000	0.000	0.000	0.000
159	H	180	SER	0	0.001	-0.033	41.328	0.000	0.000	0.000	0.000	0.000	0.000
160	H	183	ASP	-1	-0.823	-0.893	39.022	-0.054	-0.054	0.000	0.000	0.000	0.000
161	H	184	LEU	0	-0.038	-0.004	38.602	-0.004	-0.004	0.000	0.000	0.000	0.000
162	H	185	TYR	0	0.025	0.017	31.725	0.002	0.002	0.000	0.000	0.000	0.000
163	H	186	THR	0	-0.042	-0.029	37.658	0.003	0.003	0.000	0.000	0.000	0.000
164	H	187	LEU	0	0.020	0.030	34.519	0.000	0.000	0.000	0.000	0.000	0.000
165	H	188	SER	0	0.014	-0.002	38.575	0.003	0.003	0.000	0.000	0.000	0.000
166	H	189	SER	0	0.025	0.015	37.567	-0.002	-0.002	0.000	0.000	0.000	0.000
167	H	190	SER	0	0.058	0.033	39.489	0.002	0.002	0.000	0.000	0.000	0.000
168	H	191	VAL	0	0.018	0.012	40.400	-0.002	-0.002	0.000	0.000	0.000	0.000
169	H	192	THR	0	0.002	0.011	42.388	0.002	0.002	0.000	0.000	0.000	0.000
170	H	209	ASN	0	-0.017	-0.021	37.382	0.002	0.002	0.000	0.000	0.000	0.000
171	H	210	VAL	0	0.002	0.008	36.844	-0.004	-0.004	0.000	0.000	0.000	0.000
172	H	211	ALA	0	0.005	-0.001	33.474	0.001	0.001	0.000	0.000	0.000	0.000
173	H	212	HIS	1	0.829	0.880	33.533	0.080	0.080	0.000	0.000	0.000	0.000
174	H	213	PRO	0	0.061	0.028	29.199	0.003	0.003	0.000	0.000	0.000	0.000
175	H	214	ALA	0	0.014	0.015	30.924	0.000	0.000	0.000	0.000	0.000	0.000
176	H	215	SER	0	0.009	-0.007	31.848	0.002	0.002	0.000	0.000	0.000	0.000
177	H	216	SER	0	-0.009	-0.010	33.786	0.003	0.003	0.000	0.000	0.000	0.000
178	H	217	THR	0	-0.023	0.020	34.885	0.003	0.003	0.000	0.000	0.000	0.000
179	H	218	LYS	1	0.893	0.922	36.100	0.070	0.070	0.000	0.000	0.000	0.000
180	H	219	VAL	0	0.010	0.000	38.186	0.003	0.003	0.000	0.000	0.000	0.000
181	H	220	ASP	-1	-0.780	-0.848	39.377	-0.069	-0.069	0.000	0.000	0.000	0.000
182	H	221	LYS	1	0.935	0.970	41.603	0.052	0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:1:ALA)