FMO DATABASE

FMODB ID: 399RL

Calculation Name: 5DSS-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DSS

Chain ID: B

ChEMBL ID:

UniProt ID: A0A158

Base Structure: X-ray

Registration Date: 2023-06-21

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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1909334.370854
FMO2-HF: Nuclear repulsion	1838320.660766
FMO2-HF: Total energy	-71013.710087
FMO2-MP2: Total energy	-71220.677202

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(B:1:LYS)

Summations of interaction energy for fragment #1(B:1:LYS)

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.
-66.241	-57.393	0.927	-4.385	-5.39	-0.018

Interaction energy analysis for fragmet #1(B:1:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.911 / q_NPA : 0.922

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	B	3	ASP	-1	-0.838	-0.904	2.303	-37.431	-28.942	0.910	-4.454	-4.945	-0.019
4	B	4	ALA	0	-0.050	-0.023	3.583	1.146	1.505	0.017	0.069	-0.445	0.001
5	B	5	GLU	-1	-0.836	-0.909	6.037	-18.396	-18.396	0.000	0.000	0.000	0.000
6	B	6	PRO	0	-0.079	-0.057	9.409	-0.502	-0.502	0.000	0.000	0.000	0.000
7	B	7	VAL	0	0.015	0.008	12.009	0.439	0.439	0.000	0.000	0.000	0.000
8	B	8	ILE	0	0.026	0.040	14.580	0.902	0.902	0.000	0.000	0.000	0.000
9	B	9	ASP	-1	-0.898	-0.977	17.746	-12.381	-12.381	0.000	0.000	0.000	0.000
10	B	10	THR	0	-0.068	-0.058	18.892	-0.125	-0.125	0.000	0.000	0.000	0.000
11	B	11	ASP	-1	-0.893	-0.925	21.315	-10.805	-10.805	0.000	0.000	0.000	0.000
12	B	12	GLY	0	-0.052	-0.038	21.966	0.327	0.327	0.000	0.000	0.000	0.000
13	B	13	ASN	0	-0.038	-0.016	21.279	-0.393	-0.393	0.000	0.000	0.000	0.000
14	B	14	PRO	0	0.004	0.005	16.730	-0.127	-0.127	0.000	0.000	0.000	0.000
15	B	15	LEU	0	0.010	0.025	17.525	0.776	0.776	0.000	0.000	0.000	0.000
16	B	16	LEU	0	-0.060	-0.041	18.144	-0.494	-0.494	0.000	0.000	0.000	0.000
17	B	17	HIS	0	-0.020	-0.021	16.444	-0.275	-0.275	0.000	0.000	0.000	0.000
18	B	18	ARG	1	0.936	0.969	21.137	11.192	11.192	0.000	0.000	0.000	0.000
19	B	19	GLY	0	-0.001	-0.030	23.366	0.654	0.654	0.000	0.000	0.000	0.000
20	B	20	LYS	1	0.850	0.926	24.237	9.283	9.283	0.000	0.000	0.000	0.000
21	B	21	TYR	0	0.134	0.073	21.901	0.341	0.341	0.000	0.000	0.000	0.000
22	B	22	TYR	0	0.030	0.038	25.622	0.295	0.295	0.000	0.000	0.000	0.000
23	B	23	ILE	0	0.027	-0.002	21.848	-0.327	-0.327	0.000	0.000	0.000	0.000
24	B	24	MET	0	0.024	0.026	24.670	0.365	0.365	0.000	0.000	0.000	0.000
25	B	25	PRO	0	-0.069	0.009	24.845	-0.516	-0.516	0.000	0.000	0.000	0.000
26	B	26	SER	0	-0.019	-0.019	22.363	0.120	0.120	0.000	0.000	0.000	0.000
27	B	27	ASN	0	0.016	0.001	24.438	0.345	0.345	0.000	0.000	0.000	0.000
28	B	28	TRP	0	0.033	-0.001	26.799	-0.038	-0.038	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.049	0.052	27.130	0.189	0.189	0.000	0.000	0.000	0.000
30	B	30	PRO	0	-0.011	0.032	27.441	-0.275	-0.275	0.000	0.000	0.000	0.000
31	B	31	PRO	0	0.019	-0.028	30.325	-0.078	-0.078	0.000	0.000	0.000	0.000
32	B	32	GLY	0	-0.016	-0.022	29.773	-0.059	-0.059	0.000	0.000	0.000	0.000
33	B	33	GLY	0	0.088	0.049	29.886	0.296	0.296	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.038	0.017	29.166	-0.389	-0.389	0.000	0.000	0.000	0.000
35	B	35	LEU	0	0.006	-0.003	24.773	0.049	0.049	0.000	0.000	0.000	0.000
36	B	36	ARG	1	0.952	0.998	29.486	9.221	9.221	0.000	0.000	0.000	0.000
37	B	37	LEU	0	0.012	0.040	31.349	-0.205	-0.205	0.000	0.000	0.000	0.000
38	B	38	GLY	0	-0.001	-0.003	33.351	0.229	0.229	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.934	0.957	35.452	7.286	7.286	0.000	0.000	0.000	0.000
40	B	40	THR	0	0.025	-0.006	34.582	-0.100	-0.100	0.000	0.000	0.000	0.000
41	B	41	ARG	1	0.844	0.941	36.497	8.425	8.425	0.000	0.000	0.000	0.000
42	B	42	ASN	0	-0.050	-0.064	39.229	0.213	0.213	0.000	0.000	0.000	0.000
43	B	43	LEU	0	0.024	0.001	40.353	-0.183	-0.183	0.000	0.000	0.000	0.000
44	B	44	ASN	0	0.040	0.075	39.645	0.104	0.104	0.000	0.000	0.000	0.000
45	B	45	CYS	0	-0.050	-0.054	37.420	-0.061	-0.061	0.000	0.000	0.000	0.000
46	B	46	PRO	0	-0.007	0.005	36.010	-0.218	-0.218	0.000	0.000	0.000	0.000
47	B	47	VAL	0	0.052	0.105	30.358	-0.096	-0.096	0.000	0.000	0.000	0.000
48	B	48	THR	0	-0.035	-0.028	30.598	-0.406	-0.406	0.000	0.000	0.000	0.000
49	B	49	VAL	0	0.028	0.023	26.779	0.336	0.336	0.000	0.000	0.000	0.000
50	B	50	LEU	0	-0.067	-0.017	29.146	-0.147	-0.147	0.000	0.000	0.000	0.000
51	B	51	GLN	0	0.048	0.012	25.700	-0.549	-0.549	0.000	0.000	0.000	0.000
52	B	52	ASP	-1	-0.932	-0.991	30.157	-8.666	-8.666	0.000	0.000	0.000	0.000
53	B	53	TYR	0	-0.071	-0.022	32.655	-0.252	-0.252	0.000	0.000	0.000	0.000
54	B	54	ASN	0	-0.024	-0.028	35.041	0.194	0.194	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.855	-0.942	33.555	-8.751	-8.751	0.000	0.000	0.000	0.000
56	B	56	ALA	0	-0.013	0.027	34.940	-0.028	-0.028	0.000	0.000	0.000	0.000
57	B	57	ILE	0	-0.053	-0.016	34.745	0.065	0.065	0.000	0.000	0.000	0.000
58	B	58	ASN	0	0.068	0.038	30.896	-0.031	-0.031	0.000	0.000	0.000	0.000
59	B	59	GLY	0	0.006	-0.046	30.404	-0.326	-0.326	0.000	0.000	0.000	0.000
60	B	60	LEU	0	-0.091	-0.038	30.498	0.219	0.219	0.000	0.000	0.000	0.000
61	B	61	PRO	0	-0.019	-0.010	28.576	-0.347	-0.347	0.000	0.000	0.000	0.000
62	B	62	VAL	0	-0.019	-0.015	22.702	0.071	0.071	0.000	0.000	0.000	0.000
63	B	63	LYS	1	0.855	0.930	23.928	10.548	10.548	0.000	0.000	0.000	0.000
64	B	64	PHE	0	0.126	0.065	17.453	0.023	0.023	0.000	0.000	0.000	0.000
65	B	65	ASN	0	0.060	0.057	19.845	0.022	0.022	0.000	0.000	0.000	0.000
66	B	66	ILE	0	0.150	0.093	14.334	-0.113	-0.113	0.000	0.000	0.000	0.000
67	B	67	ARG	1	0.780	0.863	18.473	13.074	13.074	0.000	0.000	0.000	0.000
68	B	68	GLU	-1	-0.923	-0.927	21.983	-11.120	-11.120	0.000	0.000	0.000	0.000
69	B	69	ILE	0	0.024	0.007	18.974	0.067	0.067	0.000	0.000	0.000	0.000
70	B	70	LEU	0	-0.019	-0.024	22.884	0.443	0.443	0.000	0.000	0.000	0.000
71	B	71	PRO	0	-0.041	0.001	17.957	0.067	0.067	0.000	0.000	0.000	0.000
72	B	72	ARG	1	0.993	0.976	18.490	13.035	13.035	0.000	0.000	0.000	0.000
73	B	73	THR	0	-0.004	-0.010	13.907	0.704	0.704	0.000	0.000	0.000	0.000
74	B	74	ILE	0	0.002	0.020	13.645	-0.493	-0.493	0.000	0.000	0.000	0.000
75	B	75	PHE	0	0.056	0.017	9.393	0.542	0.542	0.000	0.000	0.000	0.000
76	B	76	THR	0	-0.012	-0.014	7.455	-0.010	-0.010	0.000	0.000	0.000	0.000
77	B	77	ASP	-1	-0.935	-0.959	5.471	-38.895	-38.895	0.000	0.000	0.000	0.000
78	B	78	THR	0	-0.051	-0.024	7.481	-0.715	-0.715	0.000	0.000	0.000	0.000
79	B	79	GLU	-1	-0.919	-0.939	10.413	-18.978	-18.978	0.000	0.000	0.000	0.000
80	B	80	LEU	0	0.008	-0.029	13.243	1.209	1.209	0.000	0.000	0.000	0.000
81	B	81	ASN	0	-0.071	-0.037	16.735	-0.381	-0.381	0.000	0.000	0.000	0.000
82	B	82	ILE	0	0.031	0.027	19.649	0.499	0.499	0.000	0.000	0.000	0.000
83	B	83	GLU	-1	-0.855	-0.959	21.884	-11.245	-11.245	0.000	0.000	0.000	0.000
84	B	84	PHE	0	-0.010	0.007	25.663	-0.026	-0.026	0.000	0.000	0.000	0.000
85	B	85	THR	0	-0.040	-0.054	28.425	-0.014	-0.014	0.000	0.000	0.000	0.000
86	B	86	GLU	-1	-0.952	-0.978	30.730	-8.076	-8.076	0.000	0.000	0.000	0.000
87	B	87	LYS	1	0.877	0.970	33.197	8.618	8.618	0.000	0.000	0.000	0.000
88	B	88	PRO	0	0.072	0.034	34.255	0.227	0.227	0.000	0.000	0.000	0.000
89	B	89	ASN	0	-0.001	-0.032	37.087	-0.216	-0.216	0.000	0.000	0.000	0.000
90	B	91	ALA	0	0.023	0.055	34.103	0.002	0.002	0.000	0.000	0.000	0.000
91	B	92	GLU	-1	-0.893	-0.955	33.252	-8.820	-8.820	0.000	0.000	0.000	0.000
92	B	93	ASN	0	0.000	-0.013	28.104	0.188	0.188	0.000	0.000	0.000	0.000
93	B	94	ARG	1	0.924	0.945	29.245	10.296	10.296	0.000	0.000	0.000	0.000
94	B	95	ALA	0	-0.025	-0.005	25.074	-0.181	-0.181	0.000	0.000	0.000	0.000
95	B	96	TRP	0	-0.048	-0.007	22.103	0.124	0.124	0.000	0.000	0.000	0.000
96	B	97	SER	0	0.036	0.014	23.076	-0.637	-0.637	0.000	0.000	0.000	0.000
97	B	98	LEU	0	0.012	0.005	20.085	0.284	0.284	0.000	0.000	0.000	0.000
98	B	99	PHE	0	0.003	0.062	23.973	-0.119	-0.119	0.000	0.000	0.000	0.000
99	B	100	LYS	1	0.940	0.956	24.125	11.678	11.678	0.000	0.000	0.000	0.000
100	B	101	GLY	0	-0.115	-0.065	26.269	0.274	0.274	0.000	0.000	0.000	0.000
101	B	102	ASP	-1	-0.782	-0.881	27.041	-10.031	-10.031	0.000	0.000	0.000	0.000
102	B	103	ASP	-1	-0.885	-0.957	30.690	-9.037	-9.037	0.000	0.000	0.000	0.000
103	B	104	ARG	1	0.892	0.960	33.316	8.378	8.378	0.000	0.000	0.000	0.000
104	B	105	GLY	0	-0.092	-0.084	30.842	0.119	0.119	0.000	0.000	0.000	0.000
105	B	106	HIS	0	-0.006	-0.018	29.424	-0.108	-0.108	0.000	0.000	0.000	0.000
106	B	107	LYS	1	1.004	1.022	23.129	12.437	12.437	0.000	0.000	0.000	0.000
107	B	108	ALA	0	-0.021	-0.002	22.196	0.388	0.388	0.000	0.000	0.000	0.000
108	B	109	ARG	1	0.860	0.999	23.907	10.591	10.591	0.000	0.000	0.000	0.000
109	B	110	VAL	0	0.021	0.032	24.405	-0.168	-0.168	0.000	0.000	0.000	0.000
110	B	111	GLY	0	-0.007	-0.087	25.944	0.495	0.495	0.000	0.000	0.000	0.000
111	B	112	ILE	0	0.010	0.030	27.307	-0.334	-0.334	0.000	0.000	0.000	0.000
112	B	113	GLY	0	0.024	-0.009	29.721	0.299	0.299	0.000	0.000	0.000	0.000
113	B	114	GLY	0	0.010	0.007	30.243	-0.324	-0.324	0.000	0.000	0.000	0.000
114	B	115	SER	0	0.038	0.017	31.685	0.055	0.055	0.000	0.000	0.000	0.000
115	B	116	ASN	0	-0.047	-0.028	32.972	-0.180	-0.180	0.000	0.000	0.000	0.000
116	B	117	GLY	0	0.033	0.024	34.751	0.251	0.251	0.000	0.000	0.000	0.000
117	B	118	HIS	0	-0.002	-0.019	36.543	-0.286	-0.286	0.000	0.000	0.000	0.000
118	B	119	PRO	0	-0.007	0.012	34.297	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	120	GLY	0	-0.003	-0.054	31.657	-0.243	-0.243	0.000	0.000	0.000	0.000
120	B	121	GLY	0	0.000	0.000	31.065	0.231	0.231	0.000	0.000	0.000	0.000
121	B	122	GLU	-1	-0.863	-0.931	28.419	-10.494	-10.494	0.000	0.000	0.000	0.000
122	B	123	MET	0	-0.027	-0.015	26.456	-0.257	-0.257	0.000	0.000	0.000	0.000
123	B	124	LEU	0	-0.078	-0.060	20.699	-0.113	-0.113	0.000	0.000	0.000	0.000
124	B	125	ARG	1	0.920	0.985	21.308	12.637	12.637	0.000	0.000	0.000	0.000
125	B	126	GLY	0	0.090	0.022	17.805	-0.429	-0.429	0.000	0.000	0.000	0.000
126	B	127	GLY	0	-0.001	0.027	16.039	1.080	1.080	0.000	0.000	0.000	0.000
127	B	128	PHE	0	-0.079	-0.070	15.029	-0.623	-0.623	0.000	0.000	0.000	0.000
128	B	129	TYR	0	0.067	0.022	9.435	-1.171	-1.171	0.000	0.000	0.000	0.000
129	B	130	GLY	0	-0.104	-0.063	11.110	1.901	1.901	0.000	0.000	0.000	0.000
130	B	131	GLU	-1	-0.733	-0.853	10.727	-19.530	-19.530	0.000	0.000	0.000	0.000
131	B	132	GLN	0	-0.097	-0.039	10.991	-2.153	-2.153	0.000	0.000	0.000	0.000
132	B	133	HIS	0	0.021	0.033	7.458	0.658	0.658	0.000	0.000	0.000	0.000
133	B	134	GLY	0	-0.050	-0.066	11.363	0.983	0.983	0.000	0.000	0.000	0.000
134	B	135	LEU	0	0.008	-0.018	13.776	-0.080	-0.080	0.000	0.000	0.000	0.000
135	B	136	ARG	1	0.956	0.991	16.387	12.919	12.919	0.000	0.000	0.000	0.000
136	B	137	ASN	0	-0.013	-0.032	19.333	0.684	0.684	0.000	0.000	0.000	0.000
137	B	138	GLY	0	-0.001	0.021	19.553	-0.067	-0.067	0.000	0.000	0.000	0.000
138	B	139	THR	0	0.016	0.013	16.330	-0.313	-0.313	0.000	0.000	0.000	0.000
139	B	140	TYR	0	-0.080	-0.040	14.796	0.253	0.253	0.000	0.000	0.000	0.000
140	B	141	LYS	1	0.981	1.000	12.090	20.970	20.970	0.000	0.000	0.000	0.000
141	B	142	LEU	0	0.071	0.047	14.074	-0.790	-0.790	0.000	0.000	0.000	0.000
142	B	143	VAL	0	-0.011	-0.006	11.331	0.508	0.508	0.000	0.000	0.000	0.000
143	B	144	PHE	0	-0.016	-0.002	14.232	0.463	0.463	0.000	0.000	0.000	0.000
144	B	145	CYS	0	-0.025	-0.062	10.327	-1.221	-1.221	0.000	0.000	0.000	0.000
145	B	146	ARG	1	0.845	0.933	13.706	17.134	17.134	0.000	0.000	0.000	0.000
146	B	147	ASP	-1	-0.784	-0.903	15.473	-16.891	-16.891	0.000	0.000	0.000	0.000
147	B	148	GLY	0	-0.066	-0.025	17.971	-0.061	-0.061	0.000	0.000	0.000	0.000
148	B	149	SER	0	-0.011	-0.059	16.713	0.336	0.336	0.000	0.000	0.000	0.000
149	B	150	SER	0	-0.084	-0.006	14.901	0.009	0.009	0.000	0.000	0.000	0.000
150	B	151	THR	0	0.107	0.089	9.729	-1.506	-1.506	0.000	0.000	0.000	0.000
151	B	153	LEU	0	-0.003	0.018	11.634	-0.812	-0.812	0.000	0.000	0.000	0.000
152	B	154	ASP	-1	-0.843	-0.924	14.394	-20.553	-20.553	0.000	0.000	0.000	0.000
153	B	155	VAL	0	0.010	-0.013	15.725	0.844	0.844	0.000	0.000	0.000	0.000
154	B	156	GLY	0	-0.003	-0.044	19.021	0.066	0.066	0.000	0.000	0.000	0.000
155	B	157	ARG	1	0.710	0.810	21.560	12.272	12.272	0.000	0.000	0.000	0.000
156	B	158	TYR	0	-0.010	0.013	25.289	0.066	0.066	0.000	0.000	0.000	0.000
157	B	159	GLY	0	0.053	0.019	28.389	0.079	0.079	0.000	0.000	0.000	0.000
158	B	160	ASN	0	-0.065	-0.056	31.836	-0.064	-0.064	0.000	0.000	0.000	0.000
159	B	161	ARG	1	0.946	0.975	34.878	8.027	8.027	0.000	0.000	0.000	0.000
160	B	162	GLU	-1	-0.845	-0.920	36.098	-8.185	-8.185	0.000	0.000	0.000	0.000
161	B	163	GLY	0	0.075	0.013	34.636	0.121	0.121	0.000	0.000	0.000	0.000
162	B	164	ARG	1	0.845	0.922	28.573	10.179	10.179	0.000	0.000	0.000	0.000
163	B	165	ARG	1	0.940	0.996	29.374	9.525	9.525	0.000	0.000	0.000	0.000
164	B	166	LEU	0	0.079	0.032	23.030	-0.073	-0.073	0.000	0.000	0.000	0.000
165	B	167	GLY	0	-0.029	-0.020	23.440	0.410	0.410	0.000	0.000	0.000	0.000
166	B	168	LEU	0	0.000	0.021	17.744	-0.107	-0.107	0.000	0.000	0.000	0.000
167	B	169	SER	0	-0.068	-0.002	19.685	0.627	0.627	0.000	0.000	0.000	0.000
168	B	170	GLU	-1	-0.922	-0.969	18.443	-14.985	-14.985	0.000	0.000	0.000	0.000
169	B	171	ALA	0	-0.023	0.001	17.387	-0.658	-0.658	0.000	0.000	0.000	0.000
170	B	172	GLY	0	0.062	0.040	16.255	-1.063	-1.063	0.000	0.000	0.000	0.000
171	B	173	GLU	-1	-0.920	-0.948	17.385	-12.079	-12.079	0.000	0.000	0.000	0.000
172	B	174	LEU	0	-0.037	-0.008	19.044	-0.328	-0.328	0.000	0.000	0.000	0.000
173	B	175	GLY	0	0.046	0.047	19.234	-0.731	-0.731	0.000	0.000	0.000	0.000
174	B	176	VAL	0	-0.045	-0.033	18.311	0.714	0.714	0.000	0.000	0.000	0.000
175	B	177	GLY	0	0.028	0.032	19.654	-0.416	-0.416	0.000	0.000	0.000	0.000
176	B	178	PHE	0	-0.030	-0.020	17.456	0.337	0.337	0.000	0.000	0.000	0.000
177	B	179	GLU	-1	-0.770	-0.881	22.674	-9.847	-9.847	0.000	0.000	0.000	0.000
178	B	180	LYS	1	0.889	0.959	25.231	10.829	10.829	0.000	0.000	0.000	0.000
179	B	181	ALA	0	-0.085	-0.044	26.280	0.267	0.267	0.000	0.000	0.000	0.000
180	B	182	GLY	0	0.024	0.023	29.320	0.350	0.350	0.000	0.000	0.000	0.000
181	B	183	GLY	0	-0.069	-0.060	30.078	-0.268	-0.268	0.000	0.000	0.000	0.000
182	B	184	GLY	0	0.075	0.046	31.411	0.026	0.026	0.000	0.000	0.000	0.000
183	B	185	ASN	0	-0.025	-0.013	28.674	-0.168	-0.168	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:LYS)