FMO DATABASE

FMODB ID: Z692N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1730775.496142
FMO2-HF: Nuclear repulsion	1660196.594392
FMO2-HF: Total energy	-70578.901751
FMO2-MP2: Total energy	-70784.522946

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.
0.398	2.317	8.673617379884E-19	-0.751	-1.167	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 : 0.017 / q_NPA : -0.002

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	0.948	0.989	3.865	1.060	2.366	-0.013	-0.544	-0.749	0.002
4	H	4	LEU	0	0.012	-0.026	5.780	0.264	0.264	0.000	0.000	0.000	0.000
5	H	5	GLN	0	0.011	0.013	9.608	-0.042	-0.042	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.751	-0.878	12.220	-0.287	-0.287	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.055	-0.021	15.995	-0.004	-0.004	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.039	-0.001	18.399	0.020	0.020	0.000	0.000	0.000	0.000
9	H	9	PRO	0	-0.033	-0.014	22.070	-0.007	-0.007	0.000	0.000	0.000	0.000
10	H	10	GLY	0	0.041	0.044	24.890	0.003	0.003	0.000	0.000	0.000	0.000
11	H	11	ILE	0	-0.017	-0.014	25.939	0.006	0.006	0.000	0.000	0.000	0.000
12	H	12	LEU	0	-0.030	-0.008	29.336	-0.001	-0.001	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.971	0.990	31.540	0.068	0.068	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.062	0.010	34.717	-0.001	-0.001	0.000	0.000	0.000	0.000
15	H	15	SER	0	-0.017	-0.013	36.901	0.002	0.002	0.000	0.000	0.000	0.000
16	H	16	GLN	0	-0.038	0.000	33.589	-0.001	-0.001	0.000	0.000	0.000	0.000
17	H	17	THR	0	0.008	-0.010	30.072	0.005	0.005	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.015	-0.001	25.474	-0.005	-0.005	0.000	0.000	0.000	0.000
19	H	19	SER	0	-0.065	-0.039	25.170	0.008	0.008	0.000	0.000	0.000	0.000
20	H	20	LEU	0	0.012	0.016	21.150	-0.011	-0.011	0.000	0.000	0.000	0.000
21	H	21	THR	0	-0.022	-0.014	16.861	0.019	0.019	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.041	0.001	14.463	-0.021	-0.021	0.000	0.000	0.000	0.000
23	H	23	SER	0	0.033	0.017	12.494	0.055	0.055	0.000	0.000	0.000	0.000
24	H	24	PHE	0	-0.011	0.006	9.184	-0.095	-0.095	0.000	0.000	0.000	0.000
25	H	25	SER	0	0.027	-0.004	3.982	-0.046	0.066	-0.001	-0.018	-0.092	0.000
26	H	26	GLY	0	0.025	0.009	3.442	-1.221	-0.937	0.015	-0.165	-0.134	0.001
27	H	27	PHE	0	-0.015	-0.007	4.236	1.101	1.318	-0.001	-0.024	-0.192	0.000
28	H	28	SER	0	0.059	0.026	7.852	-0.282	-0.282	0.000	0.000	0.000	0.000
29	H	29	LEU	0	0.015	0.010	11.274	0.022	0.022	0.000	0.000	0.000	0.000
30	H	30	THR	0	0.022	0.018	14.430	0.000	0.000	0.000	0.000	0.000	0.000
31	H	31	THR	0	-0.034	-0.025	13.350	0.021	0.021	0.000	0.000	0.000	0.000
32	H	32	TYR	0	0.038	0.004	15.871	-0.024	-0.024	0.000	0.000	0.000	0.000
33	H	33	GLY	0	0.035	0.037	18.057	0.027	0.027	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.050	-0.015	11.963	-0.017	-0.017	0.000	0.000	0.000	0.000
35	H	35	GLY	0	0.052	0.006	15.402	-0.025	-0.025	0.000	0.000	0.000	0.000
36	H	35	VAL	0	-0.055	-0.017	13.963	0.002	0.002	0.000	0.000	0.000	0.000
37	H	35	GLY	0	0.045	0.032	16.492	0.013	0.013	0.000	0.000	0.000	0.000
38	H	36	TRP	0	-0.029	-0.015	18.152	-0.035	-0.035	0.000	0.000	0.000	0.000
39	H	37	ILE	0	0.001	-0.003	18.430	0.021	0.021	0.000	0.000	0.000	0.000
40	H	38	ARG	1	0.908	0.967	21.179	0.044	0.044	0.000	0.000	0.000	0.000
41	H	39	GLN	0	0.040	0.009	22.401	0.017	0.017	0.000	0.000	0.000	0.000
42	H	40	SER	0	0.032	0.019	25.177	-0.008	-0.008	0.000	0.000	0.000	0.000
43	H	41	SER	0	0.025	-0.011	27.684	-0.001	-0.001	0.000	0.000	0.000	0.000
44	H	42	GLY	0	0.002	0.009	28.261	0.006	0.006	0.000	0.000	0.000	0.000
45	H	43	LYS	1	0.916	0.967	28.528	0.056	0.056	0.000	0.000	0.000	0.000
46	H	44	GLY	0	0.044	0.029	27.256	-0.003	-0.003	0.000	0.000	0.000	0.000
47	H	45	LEU	0	-0.002	0.000	21.521	-0.005	-0.005	0.000	0.000	0.000	0.000
48	H	46	GLU	-1	-0.884	-0.943	25.102	-0.038	-0.038	0.000	0.000	0.000	0.000
49	H	47	TRP	0	0.029	0.021	22.247	-0.008	-0.008	0.000	0.000	0.000	0.000
50	H	48	LEU	0	-0.048	-0.027	23.667	0.004	0.004	0.000	0.000	0.000	0.000
51	H	49	ALA	0	0.032	0.000	23.768	0.008	0.008	0.000	0.000	0.000	0.000
52	H	50	HIS	0	0.016	0.008	18.031	-0.027	-0.027	0.000	0.000	0.000	0.000
53	H	51	ILE	0	-0.074	-0.024	19.292	0.003	0.003	0.000	0.000	0.000	0.000
54	H	52	TRP	0	0.039	0.013	19.052	0.013	0.013	0.000	0.000	0.000	0.000
55	H	53	TRP	0	0.024	-0.009	18.077	-0.008	-0.008	0.000	0.000	0.000	0.000
56	H	54	ASP	-1	-0.913	-0.959	19.379	0.074	0.074	0.000	0.000	0.000	0.000
57	H	55	ASP	-1	-0.946	-0.982	22.341	-0.002	-0.002	0.000	0.000	0.000	0.000
58	H	56	ASP	-1	-0.854	-0.885	23.919	0.029	0.029	0.000	0.000	0.000	0.000
59	H	57	LYS	1	0.781	0.868	24.146	-0.008	-0.008	0.000	0.000	0.000	0.000
60	H	58	TYR	0	-0.010	0.009	25.123	0.003	0.003	0.000	0.000	0.000	0.000
61	H	59	TYR	0	0.018	0.017	25.913	-0.010	-0.010	0.000	0.000	0.000	0.000
62	H	60	ASN	0	0.013	0.016	28.238	0.011	0.011	0.000	0.000	0.000	0.000
63	H	61	PRO	0	-0.007	-0.024	29.736	-0.003	-0.003	0.000	0.000	0.000	0.000
64	H	62	SER	0	0.025	0.012	32.983	0.000	0.000	0.000	0.000	0.000	0.000
65	H	63	LEU	0	-0.020	-0.012	30.102	-0.002	-0.002	0.000	0.000	0.000	0.000
66	H	64	LYS	1	0.976	1.002	31.446	0.001	0.001	0.000	0.000	0.000	0.000
67	H	65	SER	0	-0.009	-0.011	32.447	-0.003	-0.003	0.000	0.000	0.000	0.000
68	H	66	ARG	1	0.832	0.926	32.486	0.049	0.049	0.000	0.000	0.000	0.000
69	H	67	LEU	0	-0.018	-0.004	27.489	-0.007	-0.007	0.000	0.000	0.000	0.000
70	H	68	THR	0	-0.014	-0.017	27.721	0.007	0.007	0.000	0.000	0.000	0.000
71	H	69	ILE	0	-0.017	-0.010	20.837	-0.012	-0.012	0.000	0.000	0.000	0.000
72	H	70	SER	0	-0.004	-0.006	22.810	0.009	0.009	0.000	0.000	0.000	0.000
73	H	71	LYS	1	0.958	0.977	18.343	-0.058	-0.058	0.000	0.000	0.000	0.000
74	H	72	ASP	-1	-0.751	-0.841	18.088	-0.048	-0.048	0.000	0.000	0.000	0.000
75	H	73	THR	0	0.048	-0.003	15.172	-0.033	-0.033	0.000	0.000	0.000	0.000
76	H	74	SER	0	-0.086	-0.031	15.107	0.001	0.001	0.000	0.000	0.000	0.000
77	H	75	ARG	1	0.856	0.897	15.545	0.100	0.100	0.000	0.000	0.000	0.000
78	H	76	ASN	0	-0.045	0.000	10.042	0.015	0.015	0.000	0.000	0.000	0.000
79	H	77	GLN	0	-0.007	-0.021	12.813	-0.048	-0.048	0.000	0.000	0.000	0.000
80	H	78	VAL	0	-0.001	0.014	15.452	0.047	0.047	0.000	0.000	0.000	0.000
81	H	79	PHE	0	-0.045	-0.032	17.771	-0.028	-0.028	0.000	0.000	0.000	0.000
82	H	80	LEU	0	0.023	0.009	21.004	0.019	0.019	0.000	0.000	0.000	0.000
83	H	81	LYS	1	0.925	0.951	23.825	0.075	0.075	0.000	0.000	0.000	0.000
84	H	82	ILE	0	0.028	0.022	26.311	0.007	0.007	0.000	0.000	0.000	0.000
85	H	82	THR	0	0.047	0.031	29.711	-0.004	-0.004	0.000	0.000	0.000	0.000
86	H	82	SER	0	0.042	0.008	33.309	0.001	0.001	0.000	0.000	0.000	0.000
87	H	82	VAL	0	-0.052	0.000	31.005	0.001	0.001	0.000	0.000	0.000	0.000
88	H	83	ALA	0	0.061	0.030	33.850	0.003	0.003	0.000	0.000	0.000	0.000
89	H	84	THR	0	0.060	0.009	33.731	-0.003	-0.003	0.000	0.000	0.000	0.000
90	H	85	ALA	0	-0.010	-0.002	33.574	-0.004	-0.004	0.000	0.000	0.000	0.000
91	H	86	ASP	-1	-0.895	-0.955	30.211	-0.060	-0.060	0.000	0.000	0.000	0.000
92	H	87	THR	0	0.000	0.030	28.974	-0.008	-0.008	0.000	0.000	0.000	0.000
93	H	88	ALA	0	-0.065	-0.030	26.064	0.005	0.005	0.000	0.000	0.000	0.000
94	H	89	THR	0	0.000	0.012	20.267	-0.010	-0.010	0.000	0.000	0.000	0.000
95	H	90	TYR	0	-0.064	-0.041	21.073	0.014	0.014	0.000	0.000	0.000	0.000
96	H	91	TYR	0	0.026	0.012	15.997	-0.013	-0.013	0.000	0.000	0.000	0.000
97	H	93	ALA	0	0.042	0.014	13.495	-0.049	-0.049	0.000	0.000	0.000	0.000
98	H	94	ARG	1	0.821	0.905	7.840	-0.408	-0.408	0.000	0.000	0.000	0.000
99	H	95	ARG	1	0.830	0.936	13.632	-0.165	-0.165	0.000	0.000	0.000	0.000
100	H	96	ALA	0	0.023	0.007	13.008	0.045	0.045	0.000	0.000	0.000	0.000
101	H	97	PRO	0	-0.038	-0.010	10.688	-0.016	-0.016	0.000	0.000	0.000	0.000
102	H	98	PHE	0	-0.013	-0.015	12.644	0.035	0.035	0.000	0.000	0.000	0.000
103	H	99	TYR	0	0.097	0.027	16.903	-0.034	-0.034	0.000	0.000	0.000	0.000
104	H	100	GLY	0	-0.031	-0.009	20.553	-0.002	-0.002	0.000	0.000	0.000	0.000
105	H	100	ASN	0	-0.008	0.008	17.485	-0.036	-0.036	0.000	0.000	0.000	0.000
106	H	100	HIS	0	0.049	0.008	18.872	0.017	0.017	0.000	0.000	0.000	0.000
107	H	100	ALA	0	0.006	0.021	17.633	-0.023	-0.023	0.000	0.000	0.000	0.000
108	H	100	MET	0	-0.013	-0.017	15.550	0.017	0.017	0.000	0.000	0.000	0.000
109	H	101	ASP	-1	-0.718	-0.848	10.816	0.179	0.179	0.000	0.000	0.000	0.000
110	H	102	TYR	0	-0.057	-0.019	5.865	-0.032	-0.032	0.000	0.000	0.000	0.000
111	H	103	TRP	0	-0.002	-0.026	10.444	0.018	0.018	0.000	0.000	0.000	0.000
112	H	104	GLY	0	0.030	0.029	10.584	-0.097	-0.097	0.000	0.000	0.000	0.000
113	H	105	GLN	0	-0.069	-0.043	12.112	0.005	0.005	0.000	0.000	0.000	0.000
114	H	106	GLY	0	0.031	0.016	13.957	0.046	0.046	0.000	0.000	0.000	0.000
115	H	107	THR	0	-0.079	-0.039	17.019	-0.003	-0.003	0.000	0.000	0.000	0.000
116	H	108	THR	0	0.019	0.000	19.822	0.016	0.016	0.000	0.000	0.000	0.000
117	H	109	VAL	0	-0.065	-0.026	23.400	-0.002	-0.002	0.000	0.000	0.000	0.000
118	H	110	THR	0	0.031	-0.003	26.220	0.008	0.008	0.000	0.000	0.000	0.000
119	H	111	VAL	0	-0.029	-0.019	29.745	-0.001	-0.001	0.000	0.000	0.000	0.000
120	H	112	SER	0	0.012	-0.008	32.572	0.004	0.004	0.000	0.000	0.000	0.000
121	H	113	SER	0	-0.015	-0.007	35.672	-0.002	-0.002	0.000	0.000	0.000	0.000
122	H	114	ALA	0	0.047	0.029	37.175	0.003	0.003	0.000	0.000	0.000	0.000
123	H	115	LYS	1	0.942	0.954	37.491	0.055	0.055	0.000	0.000	0.000	0.000
124	H	116	THR	0	0.006	0.005	34.588	0.001	0.001	0.000	0.000	0.000	0.000
125	H	117	THR	0	-0.014	0.017	36.872	0.003	0.003	0.000	0.000	0.000	0.000
126	H	118	PRO	0	0.011	0.005	38.458	-0.001	-0.001	0.000	0.000	0.000	0.000
127	H	142	CYS	0	-0.075	-0.053	40.299	0.001	0.001	0.000	0.000	0.000	0.000
128	H	143	LEU	0	-0.019	-0.014	42.581	0.000	0.000	0.000	0.000	0.000	0.000
129	H	144	VAL	0	-0.057	-0.024	38.041	0.000	0.000	0.000	0.000	0.000	0.000
130	H	145	LYS	1	0.990	0.989	40.442	0.045	0.045	0.000	0.000	0.000	0.000
131	H	146	GLY	0	0.023	-0.011	41.549	-0.002	-0.002	0.000	0.000	0.000	0.000
132	H	147	TYR	0	0.017	0.014	33.199	0.001	0.001	0.000	0.000	0.000	0.000
133	H	148	PHE	0	0.033	0.063	33.409	-0.001	-0.001	0.000	0.000	0.000	0.000
134	H	149	PRO	0	-0.051	-0.050	31.052	0.002	0.002	0.000	0.000	0.000	0.000
135	H	150	GLU	-1	-0.849	-0.892	29.518	-0.086	-0.086	0.000	0.000	0.000	0.000
136	H	151	PRO	0	0.065	0.027	27.375	-0.002	-0.002	0.000	0.000	0.000	0.000
137	H	152	VAL	0	-0.074	-0.102	30.056	0.003	0.003	0.000	0.000	0.000	0.000
138	H	153	THR	0	-0.042	-0.019	30.180	-0.006	-0.006	0.000	0.000	0.000	0.000
139	H	154	VAL	0	0.006	0.009	32.494	0.002	0.002	0.000	0.000	0.000	0.000
140	H	156	THR	0	-0.021	0.000	33.297	0.000	0.000	0.000	0.000	0.000	0.000
141	H	157	TRP	0	0.067	-0.002	35.855	0.005	0.005	0.000	0.000	0.000	0.000
142	H	161	ASN	0	-0.006	0.007	38.881	-0.001	-0.001	0.000	0.000	0.000	0.000
143	H	162	SER	0	0.016	-0.005	36.856	0.000	0.000	0.000	0.000	0.000	0.000
144	H	163	GLY	0	-0.004	0.020	35.291	-0.004	-0.004	0.000	0.000	0.000	0.000
145	H	164	SER	0	-0.096	-0.048	36.004	0.002	0.002	0.000	0.000	0.000	0.000
146	H	165	LEU	0	0.080	0.029	38.923	0.001	0.001	0.000	0.000	0.000	0.000
147	H	166	SER	0	-0.022	0.010	34.251	-0.001	-0.001	0.000	0.000	0.000	0.000
148	H	167	SER	0	0.006	-0.018	35.897	-0.001	-0.001	0.000	0.000	0.000	0.000
149	H	168	GLY	0	0.038	0.005	37.618	0.001	0.001	0.000	0.000	0.000	0.000
150	H	171	VAL	0	-0.017	0.003	36.201	0.001	0.001	0.000	0.000	0.000	0.000
151	H	172	HIS	0	-0.055	-0.033	36.423	-0.001	-0.001	0.000	0.000	0.000	0.000
152	H	173	THR	0	-0.001	0.002	33.780	0.003	0.003	0.000	0.000	0.000	0.000
153	H	174	PHE	0	-0.006	-0.015	34.371	-0.002	-0.002	0.000	0.000	0.000	0.000
154	H	175	PRO	0	-0.017	0.004	32.775	-0.004	-0.004	0.000	0.000	0.000	0.000
155	H	176	ALA	0	0.021	0.001	33.588	0.005	0.005	0.000	0.000	0.000	0.000
156	H	177	VAL	0	-0.007	0.002	35.048	0.000	0.000	0.000	0.000	0.000	0.000
157	H	178	LEU	0	-0.024	-0.027	35.796	-0.001	-0.001	0.000	0.000	0.000	0.000
158	H	179	GLN	0	-0.001	0.015	38.722	0.002	0.002	0.000	0.000	0.000	0.000
159	H	180	SER	0	0.005	-0.008	41.722	0.000	0.000	0.000	0.000	0.000	0.000
160	H	183	ASP	-1	-0.959	-0.979	39.279	-0.054	-0.054	0.000	0.000	0.000	0.000
161	H	184	LEU	0	-0.042	0.011	38.819	-0.003	-0.003	0.000	0.000	0.000	0.000
162	H	185	TYR	0	0.016	0.007	32.468	0.000	0.000	0.000	0.000	0.000	0.000
163	H	186	THR	0	-0.007	-0.029	37.532	0.002	0.002	0.000	0.000	0.000	0.000
164	H	187	LEU	0	0.013	0.037	34.443	0.001	0.001	0.000	0.000	0.000	0.000
165	H	188	SER	0	-0.007	-0.026	38.392	0.003	0.003	0.000	0.000	0.000	0.000
166	H	189	SER	0	0.002	0.006	37.185	-0.002	-0.002	0.000	0.000	0.000	0.000
167	H	190	SER	0	0.041	0.032	39.420	0.000	0.000	0.000	0.000	0.000	0.000
168	H	191	VAL	0	0.055	0.035	40.388	-0.002	-0.002	0.000	0.000	0.000	0.000
169	H	192	THR	0	-0.017	0.001	42.358	0.002	0.002	0.000	0.000	0.000	0.000
170	H	209	ASN	0	0.033	0.029	36.951	0.002	0.002	0.000	0.000	0.000	0.000
171	H	210	VAL	0	0.007	0.019	36.806	-0.004	-0.004	0.000	0.000	0.000	0.000
172	H	211	ALA	0	-0.001	0.000	33.208	0.001	0.001	0.000	0.000	0.000	0.000
173	H	212	HIS	1	0.842	0.891	33.398	0.085	0.085	0.000	0.000	0.000	0.000
174	H	213	PRO	0	0.046	0.005	29.189	0.003	0.003	0.000	0.000	0.000	0.000
175	H	214	ALA	0	0.012	0.037	31.350	-0.001	-0.001	0.000	0.000	0.000	0.000
176	H	215	SER	0	0.009	0.006	32.259	0.000	0.000	0.000	0.000	0.000	0.000
177	H	216	SER	0	-0.019	-0.013	34.128	0.003	0.003	0.000	0.000	0.000	0.000
178	H	217	THR	0	-0.001	0.017	35.238	0.003	0.003	0.000	0.000	0.000	0.000
179	H	218	LYS	1	0.975	0.973	35.778	0.078	0.078	0.000	0.000	0.000	0.000
180	H	219	VAL	0	0.016	0.012	38.329	0.003	0.003	0.000	0.000	0.000	0.000
181	H	220	ASP	-1	-0.861	-0.928	39.587	-0.069	-0.069	0.000	0.000	0.000	0.000
182	H	221	LYS	1	0.940	0.979	41.760	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)