FMO DATABASE

FMODB ID: R9418

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	OptHSide
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	-1730780.612207
FMO2-HF: Nuclear repulsion	1660200.663987
FMO2-HF: Total energy	-70579.94822
FMO2-MP2: Total energy	-70785.472197

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.
0.193	2.123	-8.673617379884E-19	-0.761	-1.169	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 : 0.011 / q_NPA : -0.004

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	0.945	0.991	3.865	0.759	2.070	-0.012	-0.551	-0.748	0.002
4	H	4	LEU	0	0.010	-0.022	5.843	0.265	0.265	0.000	0.000	0.000	0.000
5	H	5	GLN	0	0.000	0.006	9.670	-0.051	-0.051	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.742	-0.864	12.259	-0.255	-0.255	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.074	-0.033	16.035	-0.011	-0.011	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.058	0.008	18.440	0.019	0.019	0.000	0.000	0.000	0.000
9	H	9	PRO	0	-0.033	-0.015	22.110	-0.007	-0.007	0.000	0.000	0.000	0.000
10	H	10	GLY	0	0.033	0.041	24.935	0.002	0.002	0.000	0.000	0.000	0.000
11	H	11	ILE	0	-0.019	-0.017	25.970	0.005	0.005	0.000	0.000	0.000	0.000
12	H	12	LEU	0	-0.048	-0.013	29.260	-0.001	-0.001	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.980	0.991	31.577	0.061	0.061	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.066	0.014	34.758	-0.001	-0.001	0.000	0.000	0.000	0.000
15	H	15	SER	0	-0.030	-0.017	36.960	0.000	0.000	0.000	0.000	0.000	0.000
16	H	16	GLN	0	-0.009	0.016	33.712	-0.001	-0.001	0.000	0.000	0.000	0.000
17	H	17	THR	0	0.003	-0.016	30.164	0.004	0.004	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.015	-0.002	25.543	-0.005	-0.005	0.000	0.000	0.000	0.000
19	H	19	SER	0	-0.036	-0.019	25.059	0.008	0.008	0.000	0.000	0.000	0.000
20	H	20	LEU	0	0.009	0.016	21.269	-0.011	-0.011	0.000	0.000	0.000	0.000
21	H	21	THR	0	-0.016	-0.014	16.897	0.018	0.018	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.040	-0.001	14.636	-0.018	-0.018	0.000	0.000	0.000	0.000
23	H	23	SER	0	0.047	0.025	12.570	0.055	0.055	0.000	0.000	0.000	0.000
24	H	24	PHE	0	-0.021	0.001	9.150	-0.098	-0.098	0.000	0.000	0.000	0.000
25	H	25	SER	0	0.029	0.001	4.402	0.088	0.204	-0.001	-0.013	-0.101	0.000
26	H	26	GLY	0	0.030	0.010	3.529	-1.137	-0.846	0.014	-0.172	-0.133	0.001
27	H	27	PHE	0	-0.006	-0.013	4.324	0.960	1.172	-0.001	-0.025	-0.187	0.000
28	H	28	SER	0	0.062	0.032	7.942	-0.280	-0.280	0.000	0.000	0.000	0.000
29	H	29	LEU	0	0.013	0.013	11.362	0.015	0.015	0.000	0.000	0.000	0.000
30	H	30	THR	0	0.041	0.012	14.518	-0.002	-0.002	0.000	0.000	0.000	0.000
31	H	31	THR	0	-0.059	-0.031	13.365	0.019	0.019	0.000	0.000	0.000	0.000
32	H	32	TYR	0	0.033	0.005	15.948	-0.022	-0.022	0.000	0.000	0.000	0.000
33	H	33	GLY	0	0.029	0.034	18.035	0.026	0.026	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.041	-0.005	11.771	-0.012	-0.012	0.000	0.000	0.000	0.000
35	H	35	GLY	0	0.052	0.010	15.396	-0.027	-0.027	0.000	0.000	0.000	0.000
36	H	35	VAL	0	-0.055	-0.021	13.772	0.006	0.006	0.000	0.000	0.000	0.000
37	H	35	GLY	0	0.048	0.037	16.492	0.009	0.009	0.000	0.000	0.000	0.000
38	H	36	TRP	0	-0.031	-0.018	18.205	-0.032	-0.032	0.000	0.000	0.000	0.000
39	H	37	ILE	0	-0.019	-0.012	18.289	0.019	0.019	0.000	0.000	0.000	0.000
40	H	38	ARG	1	0.842	0.924	21.227	0.034	0.034	0.000	0.000	0.000	0.000
41	H	39	GLN	0	0.052	0.022	21.922	0.016	0.016	0.000	0.000	0.000	0.000
42	H	40	SER	0	0.010	0.000	25.217	-0.007	-0.007	0.000	0.000	0.000	0.000
43	H	41	SER	0	0.011	-0.018	27.718	-0.001	-0.001	0.000	0.000	0.000	0.000
44	H	42	GLY	0	0.006	0.009	28.289	0.005	0.005	0.000	0.000	0.000	0.000
45	H	43	LYS	1	0.921	0.972	28.559	0.049	0.049	0.000	0.000	0.000	0.000
46	H	44	GLY	0	0.039	0.026	27.283	-0.003	-0.003	0.000	0.000	0.000	0.000
47	H	45	LEU	0	-0.005	-0.001	21.322	-0.005	-0.005	0.000	0.000	0.000	0.000
48	H	46	GLU	-1	-0.854	-0.915	25.124	-0.030	-0.030	0.000	0.000	0.000	0.000
49	H	47	TRP	0	0.022	0.013	22.483	-0.006	-0.006	0.000	0.000	0.000	0.000
50	H	48	LEU	0	-0.021	-0.012	23.980	0.002	0.002	0.000	0.000	0.000	0.000
51	H	49	ALA	0	0.028	-0.004	23.802	0.007	0.007	0.000	0.000	0.000	0.000
52	H	50	HIS	0	-0.004	-0.003	18.186	-0.025	-0.025	0.000	0.000	0.000	0.000
53	H	51	ILE	0	-0.076	-0.020	19.270	0.001	0.001	0.000	0.000	0.000	0.000
54	H	52	TRP	0	0.073	0.029	18.918	0.016	0.016	0.000	0.000	0.000	0.000
55	H	53	TRP	0	0.070	0.013	18.199	-0.008	-0.008	0.000	0.000	0.000	0.000
56	H	54	ASP	-1	-0.892	-0.953	19.468	0.092	0.092	0.000	0.000	0.000	0.000
57	H	55	ASP	-1	-0.870	-0.921	22.464	0.016	0.016	0.000	0.000	0.000	0.000
58	H	56	ASP	-1	-0.832	-0.878	24.004	0.039	0.039	0.000	0.000	0.000	0.000
59	H	57	LYS	1	0.756	0.840	24.146	-0.020	-0.020	0.000	0.000	0.000	0.000
60	H	58	TYR	0	-0.017	0.006	24.914	0.002	0.002	0.000	0.000	0.000	0.000
61	H	59	TYR	0	0.025	0.003	25.913	-0.008	-0.008	0.000	0.000	0.000	0.000
62	H	60	ASN	0	0.017	0.016	28.285	0.009	0.009	0.000	0.000	0.000	0.000
63	H	61	PRO	0	-0.014	-0.029	29.736	-0.003	-0.003	0.000	0.000	0.000	0.000
64	H	62	SER	0	0.012	0.006	33.097	0.000	0.000	0.000	0.000	0.000	0.000
65	H	63	LEU	0	0.007	0.005	30.418	-0.002	-0.002	0.000	0.000	0.000	0.000
66	H	64	LYS	1	0.971	0.996	31.444	-0.007	-0.007	0.000	0.000	0.000	0.000
67	H	65	SER	0	-0.013	-0.010	32.447	-0.002	-0.002	0.000	0.000	0.000	0.000
68	H	66	ARG	1	0.772	0.880	32.531	0.039	0.039	0.000	0.000	0.000	0.000
69	H	67	LEU	0	-0.020	-0.006	27.338	-0.006	-0.006	0.000	0.000	0.000	0.000
70	H	68	THR	0	-0.011	-0.010	27.686	0.007	0.007	0.000	0.000	0.000	0.000
71	H	69	ILE	0	-0.014	-0.005	20.882	-0.011	-0.011	0.000	0.000	0.000	0.000
72	H	70	SER	0	-0.003	-0.004	22.894	0.008	0.008	0.000	0.000	0.000	0.000
73	H	71	LYS	1	0.836	0.916	18.145	-0.080	-0.080	0.000	0.000	0.000	0.000
74	H	72	ASP	-1	-0.754	-0.826	18.149	-0.025	-0.025	0.000	0.000	0.000	0.000
75	H	73	THR	0	0.045	-0.002	15.057	-0.025	-0.025	0.000	0.000	0.000	0.000
76	H	74	SER	0	-0.092	-0.045	15.175	0.005	0.005	0.000	0.000	0.000	0.000
77	H	75	ARG	1	0.860	0.901	15.581	0.072	0.072	0.000	0.000	0.000	0.000
78	H	76	ASN	0	-0.050	-0.006	10.813	0.005	0.005	0.000	0.000	0.000	0.000
79	H	77	GLN	0	-0.008	-0.021	12.871	-0.044	-0.044	0.000	0.000	0.000	0.000
80	H	78	VAL	0	0.001	0.013	15.511	0.043	0.043	0.000	0.000	0.000	0.000
81	H	79	PHE	0	-0.036	-0.031	17.836	-0.029	-0.029	0.000	0.000	0.000	0.000
82	H	80	LEU	0	0.013	0.004	21.063	0.018	0.018	0.000	0.000	0.000	0.000
83	H	81	LYS	1	0.904	0.939	23.852	0.060	0.060	0.000	0.000	0.000	0.000
84	H	82	ILE	0	0.023	0.016	26.179	0.007	0.007	0.000	0.000	0.000	0.000
85	H	82	THR	0	0.047	0.035	29.773	-0.004	-0.004	0.000	0.000	0.000	0.000
86	H	82	SER	0	0.045	0.010	33.359	0.000	0.000	0.000	0.000	0.000	0.000
87	H	82	VAL	0	-0.063	-0.014	31.185	0.001	0.001	0.000	0.000	0.000	0.000
88	H	83	ALA	0	0.059	0.024	33.909	0.002	0.002	0.000	0.000	0.000	0.000
89	H	84	THR	0	0.055	0.009	33.786	-0.003	-0.003	0.000	0.000	0.000	0.000
90	H	85	ALA	0	0.007	0.004	33.624	-0.004	-0.004	0.000	0.000	0.000	0.000
91	H	86	ASP	-1	-0.791	-0.873	30.192	-0.048	-0.048	0.000	0.000	0.000	0.000
92	H	87	THR	0	0.000	0.027	29.026	-0.008	-0.008	0.000	0.000	0.000	0.000
93	H	88	ALA	0	-0.050	-0.019	26.131	0.005	0.005	0.000	0.000	0.000	0.000
94	H	89	THR	0	0.004	0.011	20.277	-0.009	-0.009	0.000	0.000	0.000	0.000
95	H	90	TYR	0	-0.089	-0.060	21.124	0.013	0.013	0.000	0.000	0.000	0.000
96	H	91	TYR	0	0.028	0.017	16.250	-0.014	-0.014	0.000	0.000	0.000	0.000
97	H	93	ALA	0	0.032	0.012	13.542	-0.045	-0.045	0.000	0.000	0.000	0.000
98	H	94	ARG	1	0.812	0.885	7.834	-0.452	-0.452	0.000	0.000	0.000	0.000
99	H	95	ARG	1	0.826	0.929	13.637	-0.184	-0.184	0.000	0.000	0.000	0.000
100	H	96	ALA	0	0.021	0.006	13.007	0.047	0.047	0.000	0.000	0.000	0.000
101	H	97	PRO	0	-0.032	-0.005	10.582	-0.015	-0.015	0.000	0.000	0.000	0.000
102	H	98	PHE	0	-0.014	-0.015	12.384	0.029	0.029	0.000	0.000	0.000	0.000
103	H	99	TYR	0	0.078	0.021	16.893	-0.032	-0.032	0.000	0.000	0.000	0.000
104	H	100	GLY	0	-0.022	-0.006	20.542	-0.003	-0.003	0.000	0.000	0.000	0.000
105	H	100	ASN	0	-0.014	0.001	17.649	-0.033	-0.033	0.000	0.000	0.000	0.000
106	H	100	HIS	0	0.053	0.008	18.868	0.018	0.018	0.000	0.000	0.000	0.000
107	H	100	ALA	0	0.006	0.025	17.675	-0.021	-0.021	0.000	0.000	0.000	0.000
108	H	100	MET	0	-0.008	-0.013	15.552	0.016	0.016	0.000	0.000	0.000	0.000
109	H	101	ASP	-1	-0.712	-0.833	10.719	0.217	0.217	0.000	0.000	0.000	0.000
110	H	102	TYR	0	-0.051	-0.017	5.635	0.044	0.044	0.000	0.000	0.000	0.000
111	H	103	TRP	0	0.002	-0.027	10.473	0.017	0.017	0.000	0.000	0.000	0.000
112	H	104	GLY	0	0.038	0.030	10.624	-0.089	-0.089	0.000	0.000	0.000	0.000
113	H	105	GLN	0	-0.075	-0.047	12.161	0.004	0.004	0.000	0.000	0.000	0.000
114	H	106	GLY	0	0.028	0.013	13.997	0.042	0.042	0.000	0.000	0.000	0.000
115	H	107	THR	0	-0.082	-0.039	17.066	-0.004	-0.004	0.000	0.000	0.000	0.000
116	H	108	THR	0	0.009	-0.001	19.873	0.014	0.014	0.000	0.000	0.000	0.000
117	H	109	VAL	0	-0.047	-0.024	23.448	-0.002	-0.002	0.000	0.000	0.000	0.000
118	H	110	THR	0	0.010	-0.002	26.273	0.008	0.008	0.000	0.000	0.000	0.000
119	H	111	VAL	0	-0.020	-0.019	29.795	-0.001	-0.001	0.000	0.000	0.000	0.000
120	H	112	SER	0	-0.018	-0.030	32.626	0.003	0.003	0.000	0.000	0.000	0.000
121	H	113	SER	0	-0.036	-0.017	35.725	-0.002	-0.002	0.000	0.000	0.000	0.000
122	H	114	ALA	0	0.051	0.028	37.228	0.003	0.003	0.000	0.000	0.000	0.000
123	H	115	LYS	1	0.937	0.954	37.509	0.049	0.049	0.000	0.000	0.000	0.000
124	H	116	THR	0	-0.005	-0.005	34.403	0.001	0.001	0.000	0.000	0.000	0.000
125	H	117	THR	0	-0.006	0.025	36.892	0.002	0.002	0.000	0.000	0.000	0.000
126	H	118	PRO	0	0.014	0.007	38.517	-0.001	-0.001	0.000	0.000	0.000	0.000
127	H	142	CYS	0	-0.089	-0.050	40.280	0.001	0.001	0.000	0.000	0.000	0.000
128	H	143	LEU	0	-0.010	-0.009	42.612	0.000	0.000	0.000	0.000	0.000	0.000
129	H	144	VAL	0	-0.031	-0.014	38.221	0.000	0.000	0.000	0.000	0.000	0.000
130	H	145	LYS	1	0.974	0.981	40.472	0.042	0.042	0.000	0.000	0.000	0.000
131	H	146	GLY	0	-0.003	0.005	42.169	-0.001	-0.001	0.000	0.000	0.000	0.000
132	H	147	TYR	0	-0.020	-0.032	33.763	0.002	0.002	0.000	0.000	0.000	0.000
133	H	148	PHE	0	0.028	0.042	34.006	-0.001	-0.001	0.000	0.000	0.000	0.000
134	H	149	PRO	0	-0.034	-0.026	31.076	0.001	0.001	0.000	0.000	0.000	0.000
135	H	150	GLU	-1	-0.757	-0.851	29.555	-0.080	-0.080	0.000	0.000	0.000	0.000
136	H	151	PRO	0	-0.040	-0.019	27.003	-0.003	-0.003	0.000	0.000	0.000	0.000
137	H	152	VAL	0	0.029	-0.012	30.089	0.003	0.003	0.000	0.000	0.000	0.000
138	H	153	THR	0	-0.043	-0.022	30.196	-0.005	-0.005	0.000	0.000	0.000	0.000
139	H	154	VAL	0	0.009	0.009	32.515	0.002	0.002	0.000	0.000	0.000	0.000
140	H	156	THR	0	-0.008	0.007	33.146	0.000	0.000	0.000	0.000	0.000	0.000
141	H	157	TRP	0	0.074	0.008	35.865	0.004	0.004	0.000	0.000	0.000	0.000
142	H	161	ASN	0	0.008	0.014	38.884	-0.002	-0.002	0.000	0.000	0.000	0.000
143	H	162	SER	0	0.007	-0.016	36.865	0.000	0.000	0.000	0.000	0.000	0.000
144	H	163	GLY	0	0.003	0.024	35.289	-0.004	-0.004	0.000	0.000	0.000	0.000
145	H	164	SER	0	-0.068	-0.042	36.004	0.002	0.002	0.000	0.000	0.000	0.000
146	H	165	LEU	0	0.033	0.009	38.391	0.002	0.002	0.000	0.000	0.000	0.000
147	H	166	SER	0	-0.020	0.007	34.057	-0.001	-0.001	0.000	0.000	0.000	0.000
148	H	167	SER	0	-0.019	-0.019	35.892	0.000	0.000	0.000	0.000	0.000	0.000
149	H	168	GLY	0	0.062	0.014	37.611	0.001	0.001	0.000	0.000	0.000	0.000
150	H	171	VAL	0	-0.007	0.004	36.260	0.002	0.002	0.000	0.000	0.000	0.000
151	H	172	HIS	0	-0.065	-0.038	36.426	-0.001	-0.001	0.000	0.000	0.000	0.000
152	H	173	THR	0	-0.032	-0.020	33.847	0.001	0.001	0.000	0.000	0.000	0.000
153	H	174	PHE	0	-0.001	-0.017	34.385	-0.002	-0.002	0.000	0.000	0.000	0.000
154	H	175	PRO	0	-0.012	0.000	32.599	-0.003	-0.003	0.000	0.000	0.000	0.000
155	H	176	ALA	0	0.007	-0.001	33.618	0.004	0.004	0.000	0.000	0.000	0.000
156	H	177	VAL	0	-0.011	-0.002	35.079	0.000	0.000	0.000	0.000	0.000	0.000
157	H	178	LEU	0	-0.026	-0.024	35.759	-0.001	-0.001	0.000	0.000	0.000	0.000
158	H	179	GLN	0	0.012	0.025	38.760	0.003	0.003	0.000	0.000	0.000	0.000
159	H	180	SER	0	0.007	-0.014	41.765	0.000	0.000	0.000	0.000	0.000	0.000
160	H	183	ASP	-1	-0.913	-0.955	38.769	-0.051	-0.051	0.000	0.000	0.000	0.000
161	H	184	LEU	0	-0.040	0.004	38.869	-0.003	-0.003	0.000	0.000	0.000	0.000
162	H	185	TYR	0	0.014	-0.003	31.978	0.001	0.001	0.000	0.000	0.000	0.000
163	H	186	THR	0	-0.017	-0.023	37.569	0.002	0.002	0.000	0.000	0.000	0.000
164	H	187	LEU	0	0.032	0.038	34.437	0.001	0.001	0.000	0.000	0.000	0.000
165	H	188	SER	0	-0.009	-0.024	38.397	0.003	0.003	0.000	0.000	0.000	0.000
166	H	189	SER	0	0.052	0.035	37.926	-0.004	-0.004	0.000	0.000	0.000	0.000
167	H	190	SER	0	0.019	0.021	39.435	0.001	0.001	0.000	0.000	0.000	0.000
168	H	191	VAL	0	0.018	0.019	40.395	-0.002	-0.002	0.000	0.000	0.000	0.000
169	H	192	THR	0	-0.006	0.010	42.363	0.002	0.002	0.000	0.000	0.000	0.000
170	H	209	ASN	0	0.013	0.007	37.131	0.002	0.002	0.000	0.000	0.000	0.000
171	H	210	VAL	0	0.015	0.023	36.822	-0.003	-0.003	0.000	0.000	0.000	0.000
172	H	211	ALA	0	-0.003	-0.001	33.271	0.001	0.001	0.000	0.000	0.000	0.000
173	H	212	HIS	1	0.820	0.862	33.398	0.081	0.081	0.000	0.000	0.000	0.000
174	H	213	PRO	0	0.054	0.007	29.155	0.003	0.003	0.000	0.000	0.000	0.000
175	H	214	ALA	0	0.002	0.032	31.355	0.000	0.000	0.000	0.000	0.000	0.000
176	H	215	SER	0	0.019	0.011	32.272	0.000	0.000	0.000	0.000	0.000	0.000
177	H	216	SER	0	-0.012	-0.010	34.174	0.003	0.003	0.000	0.000	0.000	0.000
178	H	217	THR	0	-0.017	0.013	35.244	0.003	0.003	0.000	0.000	0.000	0.000
179	H	218	LYS	1	0.901	0.922	36.227	0.068	0.068	0.000	0.000	0.000	0.000
180	H	219	VAL	0	0.024	0.020	38.354	0.003	0.003	0.000	0.000	0.000	0.000
181	H	220	ASP	-1	-0.779	-0.860	39.489	-0.067	-0.067	0.000	0.000	0.000	0.000
182	H	221	LYS	1	0.935	0.972	41.778	0.050	0.050	0.000	0.000	0.000	0.000

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