FMO DATABASE

FMODB ID: 669ZZ

Calculation Name: 3R8C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3R8C

Chain ID: A

ChEMBL ID:

UniProt ID: B1MB31

Base Structure: X-ray

Registration Date: 2023-06-20

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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2010220.566315
FMO2-HF: Nuclear repulsion	1936834.075475
FMO2-HF: Total energy	-73386.490841
FMO2-MP2: Total energy	-73601.751246

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:-1:SER)

Summations of interaction energy for fragment #1(A:-1:SER)

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.
-5.291	-2.111	2.058	-1.564	-3.675	-0.006

Interaction energy analysis for fragmet #1(A:-1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.043 / q_NPA : -0.047

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	1	VAL	0	0.033	0.021	3.842	1.141	2.360	-0.011	-0.529	-0.679	-0.001
4	A	2	VAL	0	-0.028	-0.014	6.752	0.063	0.063	0.000	0.000	0.000	0.000
5	A	3	ALA	0	0.021	0.036	9.897	0.176	0.176	0.000	0.000	0.000	0.000
6	A	4	VAL	0	0.010	-0.012	13.093	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	5	ASP	-1	-0.766	-0.877	16.012	-0.218	-0.218	0.000	0.000	0.000	0.000
8	A	6	GLY	0	0.073	0.023	19.337	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	7	PRO	0	-0.096	-0.041	22.912	0.016	0.016	0.000	0.000	0.000	0.000
10	A	8	SER	0	0.017	0.009	25.120	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	9	GLY	0	0.013	-0.015	27.064	0.000	0.000	0.000	0.000	0.000	0.000
12	A	10	THR	0	0.015	-0.004	24.173	0.006	0.006	0.000	0.000	0.000	0.000
13	A	11	GLY	0	-0.012	0.002	24.944	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	12	LYS	1	0.846	0.936	19.438	0.150	0.150	0.000	0.000	0.000	0.000
15	A	13	SER	0	-0.020	-0.069	19.438	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	14	SER	0	-0.091	-0.048	19.053	0.005	0.005	0.000	0.000	0.000	0.000
17	A	15	VAL	0	0.035	0.021	18.179	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	16	ALA	0	0.020	0.014	14.924	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	17	LYS	1	0.941	0.983	14.348	0.049	0.049	0.000	0.000	0.000	0.000
20	A	18	GLU	-1	-0.803	-0.882	15.012	-0.160	-0.160	0.000	0.000	0.000	0.000
21	A	19	LEU	0	-0.021	-0.014	12.261	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	20	ALA	0	-0.001	0.001	10.792	-0.069	-0.069	0.000	0.000	0.000	0.000
23	A	21	ARG	1	0.837	0.898	11.031	0.059	0.059	0.000	0.000	0.000	0.000
24	A	22	GLN	0	-0.099	-0.057	13.149	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	23	LEU	0	-0.071	-0.040	8.510	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	24	GLY	0	-0.041	0.002	8.549	-0.146	-0.146	0.000	0.000	0.000	0.000
27	A	25	ALA	0	-0.073	-0.032	6.729	-0.072	-0.072	0.000	0.000	0.000	0.000
28	A	26	SER	0	0.046	0.019	7.075	0.040	0.040	0.000	0.000	0.000	0.000
29	A	27	TYR	0	-0.105	-0.094	8.997	-0.133	-0.133	0.000	0.000	0.000	0.000
30	A	28	LEU	0	0.031	0.019	11.800	0.061	0.061	0.000	0.000	0.000	0.000
31	A	29	ASP	-1	-0.787	-0.883	13.724	-0.096	-0.096	0.000	0.000	0.000	0.000
32	A	30	THR	0	0.012	-0.055	15.866	0.021	0.021	0.000	0.000	0.000	0.000
33	A	31	GLY	0	-0.024	-0.009	18.484	0.008	0.008	0.000	0.000	0.000	0.000
34	A	32	ALA	0	-0.026	-0.017	20.756	0.006	0.006	0.000	0.000	0.000	0.000
35	A	33	MET	0	0.021	0.024	17.184	0.003	0.003	0.000	0.000	0.000	0.000
36	A	34	TYR	0	0.044	0.010	20.539	0.007	0.007	0.000	0.000	0.000	0.000
37	A	35	ARG	1	0.816	0.887	24.399	0.028	0.028	0.000	0.000	0.000	0.000
38	A	36	ILE	0	0.027	0.025	22.868	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	37	VAL	0	0.014	0.009	24.775	0.002	0.002	0.000	0.000	0.000	0.000
40	A	38	THR	0	-0.019	-0.012	27.567	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	39	LEU	0	0.003	0.007	30.038	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	40	TRP	0	-0.013	-0.007	30.145	0.001	0.001	0.000	0.000	0.000	0.000
43	A	41	VAL	0	0.035	0.010	31.237	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	42	LEU	0	-0.040	-0.034	33.688	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	43	ARG	1	0.814	0.900	33.487	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	44	ALA	0	-0.009	0.012	35.932	0.001	0.001	0.000	0.000	0.000	0.000
47	A	45	GLY	0	-0.037	-0.007	37.692	0.000	0.000	0.000	0.000	0.000	0.000
48	A	46	VAL	0	-0.029	-0.014	35.923	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	47	ASP	-1	-0.833	-0.907	38.719	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	48	LEU	0	-0.013	-0.032	35.190	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	49	THR	0	-0.094	-0.047	37.367	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	50	ASP	-1	-0.842	-0.924	39.108	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	51	PRO	0	-0.002	-0.012	34.567	0.002	0.002	0.000	0.000	0.000	0.000
54	A	52	ALA	0	0.009	0.006	34.346	0.002	0.002	0.000	0.000	0.000	0.000
55	A	53	ALA	0	0.018	0.028	35.772	0.004	0.004	0.000	0.000	0.000	0.000
56	A	54	ILE	0	-0.010	-0.009	31.504	0.004	0.004	0.000	0.000	0.000	0.000
57	A	55	ALA	0	-0.035	-0.023	30.973	0.004	0.004	0.000	0.000	0.000	0.000
58	A	56	ALA	0	0.041	0.024	31.261	0.005	0.005	0.000	0.000	0.000	0.000
59	A	57	ALA	0	-0.001	0.015	33.515	0.005	0.005	0.000	0.000	0.000	0.000
60	A	58	THR	0	-0.076	-0.056	28.179	0.003	0.003	0.000	0.000	0.000	0.000
61	A	59	ASP	-1	-0.859	-0.923	27.781	0.043	0.043	0.000	0.000	0.000	0.000
62	A	60	GLN	0	-0.065	-0.031	27.296	0.014	0.014	0.000	0.000	0.000	0.000
63	A	61	VAL	0	-0.008	0.002	25.745	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	62	PRO	0	0.003	0.027	25.341	0.012	0.012	0.000	0.000	0.000	0.000
65	A	63	MET	0	-0.032	-0.021	21.534	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	64	SER	0	-0.039	-0.011	20.878	0.019	0.019	0.000	0.000	0.000	0.000
67	A	65	VAL	0	0.036	0.006	16.730	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	66	SER	0	0.021	0.024	16.466	0.045	0.045	0.000	0.000	0.000	0.000
69	A	67	SER	0	0.031	0.018	11.025	-0.070	-0.070	0.000	0.000	0.000	0.000
70	A	68	ASP	-1	-0.785	-0.891	11.795	0.061	0.061	0.000	0.000	0.000	0.000
71	A	69	PRO	0	-0.018	-0.010	12.439	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	70	ASP	-1	-0.907	-0.938	15.412	-0.067	-0.067	0.000	0.000	0.000	0.000
73	A	71	ALA	0	-0.055	-0.028	17.611	0.002	0.002	0.000	0.000	0.000	0.000
74	A	72	GLN	0	-0.093	-0.065	15.992	0.004	0.004	0.000	0.000	0.000	0.000
75	A	73	THR	0	0.018	0.017	19.881	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	74	ALA	0	-0.040	-0.015	21.479	0.014	0.014	0.000	0.000	0.000	0.000
77	A	75	LEU	0	-0.010	-0.002	23.149	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	76	LEU	0	-0.007	-0.014	25.077	0.004	0.004	0.000	0.000	0.000	0.000
79	A	77	ALA	0	0.012	-0.005	27.882	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	78	GLY	0	-0.042	-0.015	27.704	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	79	GLU	-1	-0.874	-0.927	28.682	0.034	0.034	0.000	0.000	0.000	0.000
82	A	80	ASP	-1	-0.818	-0.891	27.374	0.042	0.042	0.000	0.000	0.000	0.000
83	A	81	VAL	0	-0.002	-0.010	27.301	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	82	SER	0	-0.007	-0.044	25.608	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	83	VAL	0	-0.022	-0.012	26.940	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	84	PRO	0	0.045	0.017	30.387	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	85	ILE	0	0.006	0.018	24.823	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	86	ARG	1	0.844	0.921	22.330	0.013	0.013	0.000	0.000	0.000	0.000
89	A	87	GLY	0	0.032	0.035	29.575	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	88	ASN	0	0.018	-0.018	32.862	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	89	GLU	-1	-0.889	-0.939	35.442	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	90	VAL	0	0.038	0.012	29.907	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	91	THR	0	-0.066	-0.026	31.286	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	92	GLY	0	-0.040	-0.014	32.319	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	93	ALA	0	0.036	0.031	34.138	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	94	VAL	0	-0.008	0.003	27.483	0.000	0.000	0.000	0.000	0.000	0.000
97	A	95	SER	0	-0.053	-0.023	29.552	0.001	0.001	0.000	0.000	0.000	0.000
98	A	96	ALA	0	0.050	0.029	30.787	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	97	VAL	0	0.040	0.021	28.614	0.002	0.002	0.000	0.000	0.000	0.000
100	A	98	SER	0	-0.019	-0.033	26.247	0.003	0.003	0.000	0.000	0.000	0.000
101	A	99	ALA	0	-0.054	-0.011	27.160	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	100	VAL	0	0.015	0.006	29.681	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	101	PRO	0	-0.016	-0.014	27.189	0.002	0.002	0.000	0.000	0.000	0.000
104	A	102	ALA	0	0.063	0.037	26.035	0.000	0.000	0.000	0.000	0.000	0.000
105	A	103	VAL	0	0.008	0.007	25.646	0.007	0.007	0.000	0.000	0.000	0.000
106	A	104	ARG	1	0.916	0.952	22.392	0.058	0.058	0.000	0.000	0.000	0.000
107	A	105	GLU	-1	-0.955	-0.967	21.468	0.005	0.005	0.000	0.000	0.000	0.000
108	A	106	ARG	1	0.816	0.888	20.700	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	107	LEU	0	0.017	0.010	19.804	0.017	0.017	0.000	0.000	0.000	0.000
110	A	108	VAL	0	0.010	0.009	16.780	0.010	0.010	0.000	0.000	0.000	0.000
111	A	109	ARG	1	0.961	0.980	15.668	-0.074	-0.074	0.000	0.000	0.000	0.000
112	A	110	GLN	0	0.010	0.001	15.090	0.016	0.016	0.000	0.000	0.000	0.000
113	A	111	GLN	0	-0.020	-0.019	14.162	0.029	0.029	0.000	0.000	0.000	0.000
114	A	112	ARG	1	0.862	0.925	11.190	0.136	0.136	0.000	0.000	0.000	0.000
115	A	113	GLU	-1	-0.884	-0.923	9.990	0.297	0.297	0.000	0.000	0.000	0.000
116	A	114	LEU	0	-0.043	-0.033	10.456	0.155	0.155	0.000	0.000	0.000	0.000
117	A	115	ALA	0	-0.043	-0.015	8.070	0.150	0.150	0.000	0.000	0.000	0.000
118	A	116	GLU	-1	-0.944	-0.978	6.015	1.092	1.092	0.000	0.000	0.000	0.000
119	A	117	SER	0	-0.067	-0.027	5.827	0.859	0.859	0.000	0.000	0.000	0.000
120	A	118	SER	0	-0.023	-0.019	7.265	-0.095	-0.095	0.000	0.000	0.000	0.000
121	A	119	GLY	0	-0.016	0.006	3.153	-2.028	-0.973	0.311	-0.587	-0.780	0.006
122	A	120	ALA	0	-0.007	-0.010	2.634	-3.306	-2.096	1.668	-0.928	-1.950	-0.010
123	A	121	VAL	0	0.002	0.014	3.123	0.640	0.336	0.090	0.480	-0.266	-0.001
124	A	122	VAL	0	-0.001	0.001	6.581	-0.370	-0.370	0.000	0.000	0.000	0.000
125	A	123	VAL	0	0.009	-0.011	9.864	0.146	0.146	0.000	0.000	0.000	0.000
126	A	124	GLU	-1	-0.716	-0.773	12.316	-0.173	-0.173	0.000	0.000	0.000	0.000
127	A	125	GLY	0	0.019	0.012	15.963	0.045	0.045	0.000	0.000	0.000	0.000
128	A	126	ARG	1	0.854	0.917	18.815	0.098	0.098	0.000	0.000	0.000	0.000
129	A	127	ASP	-1	-0.860	-0.930	19.671	-0.128	-0.128	0.000	0.000	0.000	0.000
130	A	128	ILE	0	-0.008	0.013	13.279	0.000	0.000	0.000	0.000	0.000	0.000
131	A	129	GLY	0	0.058	0.029	14.774	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	130	THR	0	-0.046	-0.036	15.827	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	131	VAL	0	-0.038	-0.027	18.085	0.009	0.009	0.000	0.000	0.000	0.000
134	A	132	VAL	0	-0.042	-0.015	13.694	0.004	0.004	0.000	0.000	0.000	0.000
135	A	133	LEU	0	0.019	-0.012	9.233	0.035	0.035	0.000	0.000	0.000	0.000
136	A	134	PRO	0	0.009	0.021	12.212	-0.094	-0.094	0.000	0.000	0.000	0.000
137	A	135	ASP	-1	-0.897	-0.941	10.036	-0.493	-0.493	0.000	0.000	0.000	0.000
138	A	136	ALA	0	-0.053	-0.026	8.798	-0.216	-0.216	0.000	0.000	0.000	0.000
139	A	137	ASP	-1	-0.810	-0.885	5.923	-3.363	-3.363	0.000	0.000	0.000	0.000
140	A	138	VAL	0	-0.022	-0.006	9.243	0.313	0.313	0.000	0.000	0.000	0.000
141	A	139	LYS	1	0.798	0.901	11.856	0.527	0.527	0.000	0.000	0.000	0.000
142	A	140	ILE	0	0.006	0.015	14.669	0.048	0.048	0.000	0.000	0.000	0.000
143	A	141	TYR	0	0.000	0.003	17.132	0.031	0.031	0.000	0.000	0.000	0.000
144	A	142	LEU	0	-0.007	-0.009	19.572	0.015	0.015	0.000	0.000	0.000	0.000
145	A	143	THR	0	0.015	-0.011	22.345	0.022	0.022	0.000	0.000	0.000	0.000
146	A	144	ALA	0	0.006	0.001	26.053	0.000	0.000	0.000	0.000	0.000	0.000
147	A	145	SER	0	0.063	0.038	29.320	0.008	0.008	0.000	0.000	0.000	0.000
148	A	146	ALA	0	0.004	-0.006	32.901	0.001	0.001	0.000	0.000	0.000	0.000
149	A	147	GLN	0	0.005	-0.013	34.904	0.002	0.002	0.000	0.000	0.000	0.000
150	A	148	ALA	0	0.079	0.049	31.822	0.004	0.004	0.000	0.000	0.000	0.000
151	A	149	ARG	1	0.749	0.836	28.966	0.100	0.100	0.000	0.000	0.000	0.000
152	A	150	ALA	0	-0.061	-0.034	32.129	0.005	0.005	0.000	0.000	0.000	0.000
153	A	151	GLN	0	-0.025	-0.012	35.009	0.007	0.007	0.000	0.000	0.000	0.000
154	A	152	ARG	1	0.882	0.961	28.184	0.110	0.110	0.000	0.000	0.000	0.000
155	A	153	ARG	1	0.815	0.881	32.237	0.058	0.058	0.000	0.000	0.000	0.000
156	A	154	ASN	0	0.020	0.028	34.536	0.005	0.005	0.000	0.000	0.000	0.000
157	A	170	LEU	0	0.075	0.025	38.316	0.001	0.001	0.000	0.000	0.000	0.000
158	A	171	ALA	0	0.099	0.038	38.806	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	172	ASP	-1	-0.824	-0.868	36.281	-0.052	-0.052	0.000	0.000	0.000	0.000
160	A	173	VAL	0	-0.032	-0.007	33.101	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	174	GLN	0	0.067	0.027	35.135	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	175	ARG	1	0.912	0.942	37.753	0.043	0.043	0.000	0.000	0.000	0.000
163	A	176	ARG	1	0.878	0.936	31.825	0.060	0.060	0.000	0.000	0.000	0.000
164	A	177	ASP	-1	-0.794	-0.835	32.105	-0.093	-0.093	0.000	0.000	0.000	0.000
165	A	178	HIS	0	-0.045	-0.015	33.642	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	179	LEU	0	-0.067	-0.038	33.380	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	187	PRO	0	0.020	0.005	23.088	0.002	0.002	0.000	0.000	0.000	0.000
168	A	188	LEU	0	0.007	0.004	22.485	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	189	ARG	1	0.916	0.961	24.607	0.115	0.115	0.000	0.000	0.000	0.000
170	A	190	PRO	0	0.029	0.032	21.789	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	191	ALA	0	0.015	-0.005	18.357	0.015	0.015	0.000	0.000	0.000	0.000
172	A	192	GLU	-1	-0.922	-0.960	20.409	-0.208	-0.208	0.000	0.000	0.000	0.000
173	A	193	ASP	-1	-0.857	-0.926	15.814	-0.454	-0.454	0.000	0.000	0.000	0.000
174	A	194	ALA	0	-0.085	-0.043	17.519	-0.054	-0.054	0.000	0.000	0.000	0.000
175	A	195	LEU	0	-0.016	-0.009	16.188	0.031	0.031	0.000	0.000	0.000	0.000
176	A	196	GLU	-1	-0.933	-0.976	19.758	-0.190	-0.190	0.000	0.000	0.000	0.000
177	A	197	VAL	0	-0.015	-0.009	20.492	0.003	0.003	0.000	0.000	0.000	0.000
178	A	198	ASP	-1	-0.812	-0.866	23.415	-0.123	-0.123	0.000	0.000	0.000	0.000
179	A	199	THR	0	0.006	-0.021	23.894	0.007	0.007	0.000	0.000	0.000	0.000
180	A	200	SER	0	-0.121	-0.116	26.864	0.011	0.011	0.000	0.000	0.000	0.000
181	A	201	ASP	-1	-0.917	-0.944	30.417	-0.088	-0.088	0.000	0.000	0.000	0.000
182	A	202	MET	0	-0.069	-0.012	23.820	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	203	THR	0	0.022	0.003	27.664	0.001	0.001	0.000	0.000	0.000	0.000
184	A	204	GLN	0	0.024	-0.006	22.172	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	205	GLU	-1	-0.900	-0.961	22.629	-0.129	-0.129	0.000	0.000	0.000	0.000
186	A	206	GLN	0	0.041	0.037	22.492	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	207	VAL	0	0.006	0.002	20.493	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	208	VAL	0	0.014	0.005	17.329	-0.025	-0.025	0.000	0.000	0.000	0.000
189	A	209	ALA	0	-0.016	-0.005	17.801	-0.035	-0.035	0.000	0.000	0.000	0.000
190	A	210	HIS	0	0.002	-0.001	18.742	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	211	LEU	0	0.011	-0.010	15.643	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	212	LEU	0	0.004	0.007	12.964	-0.065	-0.065	0.000	0.000	0.000	0.000
193	A	213	ASP	-1	-0.935	-0.949	14.192	-0.343	-0.343	0.000	0.000	0.000	0.000
194	A	214	LEU	0	-0.007	-0.004	15.805	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	215	VAL	0	-0.028	-0.025	9.522	-0.048	-0.048	0.000	0.000	0.000	0.000
196	A	216	ARG	1	0.876	0.931	11.096	0.340	0.340	0.000	0.000	0.000	0.000
197	A	217	THR	0	-0.059	-0.017	12.562	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	218	ARG	1	0.886	0.949	10.300	0.621	0.621	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:SER)