FMO DATABASE

FMODB ID: 94NY2

Calculation Name: 3G9V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G9V

Chain ID: A

ChEMBL ID:

UniProt ID: Q969J5

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	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	186
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2066530.568312
FMO2-HF: Nuclear repulsion	1988919.279585
FMO2-HF: Total energy	-77611.288727
FMO2-MP2: Total energy	-77838.42521

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:29:LEU)

Summations of interaction energy for fragment #1(A:29:LEU)

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.
-18.65	-11.322	10.465	-6.324	-11.47	-0.01

Interaction energy analysis for fragmet #1(A:29:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : -0.013

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	31	PRO	0	0.063	0.052	3.668	-2.243	-0.649	-0.005	-0.773	-0.815	0.001
4	A	32	GLN	0	-0.074	-0.041	4.028	0.599	0.737	-0.001	-0.023	-0.115	0.000
5	A	33	ARG	1	0.916	0.936	7.650	-0.208	-0.208	0.000	0.000	0.000	0.000
6	A	34	VAL	0	0.010	0.020	9.825	-0.077	-0.077	0.000	0.000	0.000	0.000
7	A	35	GLN	0	-0.026	-0.021	12.473	0.148	0.148	0.000	0.000	0.000	0.000
8	A	36	PHE	0	0.066	0.017	16.242	-0.059	-0.059	0.000	0.000	0.000	0.000
9	A	37	GLN	0	-0.030	-0.004	19.615	0.036	0.036	0.000	0.000	0.000	0.000
10	A	38	SER	0	-0.025	-0.016	21.487	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	39	ARG	1	0.825	0.887	24.728	0.111	0.111	0.000	0.000	0.000	0.000
12	A	40	ASN	0	0.025	0.002	27.740	0.000	0.000	0.000	0.000	0.000	0.000
13	A	41	PHE	0	0.026	-0.005	28.863	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	42	HIS	0	0.014	0.018	27.229	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	43	ASN	0	0.013	0.003	23.978	0.008	0.008	0.000	0.000	0.000	0.000
16	A	44	ILE	0	0.023	0.012	19.746	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	45	LEU	0	-0.010	0.010	15.389	0.015	0.015	0.000	0.000	0.000	0.000
18	A	46	GLN	0	0.017	0.004	15.537	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	47	TRP	0	-0.033	-0.011	9.507	0.140	0.140	0.000	0.000	0.000	0.000
20	A	48	GLN	0	0.050	0.030	9.147	0.089	0.089	0.000	0.000	0.000	0.000
21	A	49	PRO	0	0.027	0.010	7.240	-0.113	-0.113	0.000	0.000	0.000	0.000
22	A	50	GLY	0	0.047	0.036	3.734	-0.947	-0.873	0.000	-0.032	-0.043	0.000
23	A	51	ARG	1	0.879	0.930	2.135	-9.116	-7.581	5.905	-2.380	-5.060	0.018
24	A	52	ALA	0	0.049	0.014	2.395	-4.660	-3.025	4.174	-2.444	-3.365	-0.027
25	A	53	LEU	0	-0.061	-0.025	2.768	-1.355	-0.141	0.345	-0.427	-1.132	-0.002
26	A	54	THR	0	0.035	0.020	4.154	0.095	0.224	-0.001	-0.004	-0.125	0.000
27	A	55	GLY	0	0.021	0.015	7.013	-0.135	-0.135	0.000	0.000	0.000	0.000
28	A	56	ASN	0	-0.002	-0.013	6.975	0.345	0.345	0.000	0.000	0.000	0.000
29	A	57	SER	0	0.018	0.019	9.252	0.094	0.094	0.000	0.000	0.000	0.000
30	A	58	SER	0	-0.050	-0.001	7.117	-0.368	-0.368	0.000	0.000	0.000	0.000
31	A	59	VAL	0	0.015	0.028	8.647	0.331	0.331	0.000	0.000	0.000	0.000
32	A	60	TYR	0	-0.001	-0.008	6.936	-0.311	-0.311	0.000	0.000	0.000	0.000
33	A	61	PHE	0	0.015	0.020	10.308	0.159	0.159	0.000	0.000	0.000	0.000
34	A	62	VAL	0	0.025	0.014	12.453	0.010	0.010	0.000	0.000	0.000	0.000
35	A	63	GLN	0	-0.009	-0.017	15.159	0.077	0.077	0.000	0.000	0.000	0.000
36	A	64	TYR	0	0.036	0.016	17.312	0.014	0.014	0.000	0.000	0.000	0.000
37	A	65	LYS	1	0.788	0.896	19.993	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	66	ILE	0	0.099	0.069	22.692	0.002	0.002	0.000	0.000	0.000	0.000
39	A	67	TYR	0	-0.052	-0.054	23.641	0.015	0.015	0.000	0.000	0.000	0.000
40	A	68	GLY	0	0.056	0.033	25.098	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	69	GLN	0	0.000	0.008	24.823	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	70	ARG	1	0.976	0.980	24.001	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	71	GLN	0	-0.003	-0.011	22.179	0.023	0.023	0.000	0.000	0.000	0.000
44	A	72	TRP	0	0.013	0.012	17.419	0.012	0.012	0.000	0.000	0.000	0.000
45	A	73	LYS	1	0.958	0.988	20.635	0.065	0.065	0.000	0.000	0.000	0.000
46	A	74	ASN	0	0.047	0.022	18.773	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	75	LYS	1	0.795	0.876	18.668	0.261	0.261	0.000	0.000	0.000	0.000
48	A	76	GLU	-1	-0.945	-0.985	19.018	-0.254	-0.254	0.000	0.000	0.000	0.000
49	A	77	ASP	-1	-0.832	-0.912	20.281	-0.312	-0.312	0.000	0.000	0.000	0.000
50	A	78	CYS	0	-0.052	-0.008	16.605	-0.047	-0.047	0.000	0.000	0.000	0.000
51	A	79	TRP	0	-0.023	-0.014	15.714	-0.061	-0.061	0.000	0.000	0.000	0.000
52	A	80	GLY	0	0.023	0.007	13.712	0.029	0.029	0.000	0.000	0.000	0.000
53	A	81	THR	0	0.029	0.028	14.410	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	82	GLN	0	-0.011	-0.035	12.706	-0.066	-0.066	0.000	0.000	0.000	0.000
55	A	83	GLU	-1	-0.887	-0.912	13.598	-0.487	-0.487	0.000	0.000	0.000	0.000
56	A	84	LEU	0	-0.057	-0.041	10.480	-0.142	-0.142	0.000	0.000	0.000	0.000
57	A	85	SER	0	-0.022	-0.043	13.559	0.074	0.074	0.000	0.000	0.000	0.000
58	A	87	ASP	-1	-0.759	-0.838	18.715	-0.146	-0.146	0.000	0.000	0.000	0.000
59	A	88	LEU	0	-0.012	-0.012	19.249	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	89	THR	0	0.018	-0.008	23.216	0.029	0.029	0.000	0.000	0.000	0.000
61	A	90	SER	0	-0.063	-0.022	26.777	0.016	0.016	0.000	0.000	0.000	0.000
62	A	91	GLU	-1	-0.827	-0.902	24.123	-0.160	-0.160	0.000	0.000	0.000	0.000
63	A	92	THR	0	-0.073	-0.058	23.753	0.013	0.013	0.000	0.000	0.000	0.000
64	A	93	SER	0	0.035	-0.003	27.031	0.007	0.007	0.000	0.000	0.000	0.000
65	A	94	ASP	-1	-0.855	-0.901	30.562	-0.036	-0.036	0.000	0.000	0.000	0.000
66	A	95	ILE	0	-0.034	-0.023	30.544	0.008	0.008	0.000	0.000	0.000	0.000
67	A	96	GLN	0	0.017	0.005	30.690	0.004	0.004	0.000	0.000	0.000	0.000
68	A	97	GLU	-1	-0.915	-0.942	29.371	0.024	0.024	0.000	0.000	0.000	0.000
69	A	98	PRO	0	-0.049	-0.015	26.404	0.000	0.000	0.000	0.000	0.000	0.000
70	A	99	TYR	0	-0.026	-0.033	23.378	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	100	TYR	0	-0.063	-0.026	18.576	0.025	0.025	0.000	0.000	0.000	0.000
72	A	101	GLY	0	0.056	0.030	17.924	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	102	ARG	1	0.783	0.888	13.122	0.047	0.047	0.000	0.000	0.000	0.000
74	A	103	VAL	0	0.074	0.039	10.041	-0.054	-0.054	0.000	0.000	0.000	0.000
75	A	104	ARG	1	0.790	0.894	7.786	0.401	0.401	0.000	0.000	0.000	0.000
76	A	105	ALA	0	0.067	0.030	4.523	-0.026	0.076	-0.001	-0.014	-0.086	0.000
77	A	106	ALA	0	-0.013	-0.004	6.063	0.223	0.223	0.000	0.000	0.000	0.000
78	A	107	SER	0	-0.003	-0.029	6.404	0.073	0.073	0.000	0.000	0.000	0.000
79	A	108	ALA	0	0.023	0.018	7.684	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	109	GLY	0	0.021	0.021	10.346	0.108	0.108	0.000	0.000	0.000	0.000
81	A	110	SER	0	-0.056	-0.018	5.633	-0.103	-0.103	0.000	0.000	0.000	0.000
82	A	111	TYR	0	0.037	0.000	6.092	-0.345	-0.345	0.000	0.000	0.000	0.000
83	A	112	SER	0	-0.029	-0.007	3.355	-0.478	0.224	0.047	-0.208	-0.541	0.000
84	A	113	GLU	-1	-0.808	-0.898	4.137	0.174	0.379	0.002	-0.019	-0.188	0.000
85	A	114	TRP	0	-0.004	-0.005	6.611	-0.280	-0.280	0.000	0.000	0.000	0.000
86	A	115	SER	0	-0.088	-0.059	7.258	0.552	0.552	0.000	0.000	0.000	0.000
87	A	116	MET	0	-0.034	-0.020	9.962	-0.192	-0.192	0.000	0.000	0.000	0.000
88	A	117	THR	0	0.020	0.017	13.676	0.049	0.049	0.000	0.000	0.000	0.000
89	A	118	PRO	0	0.031	0.000	16.130	0.045	0.045	0.000	0.000	0.000	0.000
90	A	119	ARG	1	0.884	0.960	18.952	-0.162	-0.162	0.000	0.000	0.000	0.000
91	A	120	PHE	0	0.037	0.022	21.148	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	121	THR	0	0.044	0.016	22.937	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	122	PRO	0	-0.041	-0.002	26.362	0.002	0.002	0.000	0.000	0.000	0.000
94	A	123	TRP	0	-0.036	-0.035	27.917	0.001	0.001	0.000	0.000	0.000	0.000
95	A	124	TRP	0	0.034	0.033	26.802	0.000	0.000	0.000	0.000	0.000	0.000
96	A	125	GLU	-1	-0.856	-0.944	22.786	0.050	0.050	0.000	0.000	0.000	0.000
97	A	126	THR	0	-0.058	-0.021	26.043	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	127	LYS	1	0.916	0.956	24.321	0.030	0.030	0.000	0.000	0.000	0.000
99	A	128	ILE	0	0.001	0.007	29.418	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	129	ASP	-1	-0.759	-0.849	30.465	-0.078	-0.078	0.000	0.000	0.000	0.000
101	A	130	PRO	0	0.026	0.002	33.201	0.004	0.004	0.000	0.000	0.000	0.000
102	A	131	PRO	0	-0.040	0.000	36.840	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	132	VAL	0	-0.022	-0.008	39.606	0.000	0.000	0.000	0.000	0.000	0.000
104	A	133	MET	0	0.009	0.008	41.008	0.003	0.003	0.000	0.000	0.000	0.000
105	A	134	ASN	0	-0.053	-0.031	44.471	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	135	ILE	0	0.051	0.034	47.538	0.002	0.002	0.000	0.000	0.000	0.000
107	A	136	THR	0	-0.081	-0.026	51.026	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	137	GLN	0	0.090	0.039	54.580	0.000	0.000	0.000	0.000	0.000	0.000
109	A	138	VAL	0	-0.016	-0.029	56.841	0.001	0.001	0.000	0.000	0.000	0.000
110	A	139	ASN	0	0.017	0.009	58.065	0.000	0.000	0.000	0.000	0.000	0.000
111	A	140	GLY	0	-0.005	-0.001	60.572	0.002	0.002	0.000	0.000	0.000	0.000
112	A	141	SER	0	-0.042	-0.021	58.113	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	142	LEU	0	0.027	0.030	53.811	0.001	0.001	0.000	0.000	0.000	0.000
114	A	143	LEU	0	-0.028	-0.018	53.064	0.001	0.001	0.000	0.000	0.000	0.000
115	A	144	VAL	0	0.022	0.006	48.246	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	145	ILE	0	-0.022	-0.012	47.314	0.001	0.001	0.000	0.000	0.000	0.000
117	A	146	LEU	0	0.019	0.011	44.118	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	147	HIS	0	-0.047	-0.024	41.844	0.000	0.000	0.000	0.000	0.000	0.000
119	A	148	ALA	0	0.011	0.015	38.176	0.000	0.000	0.000	0.000	0.000	0.000
120	A	149	PRO	0	0.006	0.011	34.034	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	150	ASN	0	-0.039	-0.013	32.639	0.009	0.009	0.000	0.000	0.000	0.000
122	A	151	LEU	0	0.026	0.015	33.247	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	152	PRO	0	0.034	0.018	30.960	0.001	0.001	0.000	0.000	0.000	0.000
124	A	153	TYR	0	-0.002	-0.011	33.800	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	154	ARG	1	0.899	0.947	37.052	0.082	0.082	0.000	0.000	0.000	0.000
126	A	155	TYR	0	-0.026	-0.019	34.624	0.001	0.001	0.000	0.000	0.000	0.000
127	A	156	GLN	0	-0.035	-0.002	37.441	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	157	LYS	1	0.815	0.899	38.642	0.055	0.055	0.000	0.000	0.000	0.000
129	A	158	GLU	-1	-0.787	-0.869	41.711	-0.045	-0.045	0.000	0.000	0.000	0.000
130	A	159	LYS	1	0.811	0.884	40.785	0.053	0.053	0.000	0.000	0.000	0.000
131	A	160	ASN	0	-0.002	0.001	43.505	0.000	0.000	0.000	0.000	0.000	0.000
132	A	161	VAL	0	0.014	0.023	42.817	0.003	0.003	0.000	0.000	0.000	0.000
133	A	162	SER	0	0.019	-0.022	44.285	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	163	ILE	0	0.005	-0.008	38.654	0.000	0.000	0.000	0.000	0.000	0.000
135	A	164	GLU	-1	-0.742	-0.860	39.770	-0.036	-0.036	0.000	0.000	0.000	0.000
136	A	165	ASP	-1	-0.845	-0.880	41.115	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	166	TYR	0	-0.047	-0.019	34.893	0.005	0.005	0.000	0.000	0.000	0.000
138	A	167	TYR	0	-0.023	-0.021	33.480	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	168	GLU	-1	-0.869	-0.926	37.210	0.005	0.005	0.000	0.000	0.000	0.000
140	A	169	LEU	0	-0.057	-0.028	36.206	0.002	0.002	0.000	0.000	0.000	0.000
141	A	170	LEU	0	-0.039	-0.017	40.200	0.001	0.001	0.000	0.000	0.000	0.000
142	A	171	TYR	0	-0.064	-0.048	41.468	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	172	ARG	1	0.781	0.874	41.953	0.006	0.006	0.000	0.000	0.000	0.000
144	A	173	VAL	0	-0.008	-0.001	44.728	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	174	PHE	0	-0.008	-0.014	43.214	0.004	0.004	0.000	0.000	0.000	0.000
146	A	175	ILE	0	0.014	0.015	48.480	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	176	ILE	0	-0.054	-0.015	46.904	0.003	0.003	0.000	0.000	0.000	0.000
148	A	177	ASN	0	-0.006	-0.022	49.998	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	178	ASN	0	-0.048	-0.043	51.614	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	179	SER	0	-0.053	-0.055	49.185	0.000	0.000	0.000	0.000	0.000	0.000
151	A	180	LEU	0	-0.055	-0.014	47.379	0.000	0.000	0.000	0.000	0.000	0.000
152	A	181	GLU	-1	-0.790	-0.865	42.444	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	182	LYN	0	-0.018	-0.016	43.471	0.000	0.000	0.000	0.000	0.000	0.000
154	A	183	GLU	-1	-0.861	-0.880	47.488	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	184	GLN	0	0.006	-0.005	49.711	0.002	0.002	0.000	0.000	0.000	0.000
156	A	185	LYS	1	0.890	0.940	47.892	0.001	0.001	0.000	0.000	0.000	0.000
157	A	186	VAL	0	-0.008	-0.006	49.713	0.002	0.002	0.000	0.000	0.000	0.000
158	A	187	TYR	0	-0.035	-0.033	47.757	0.001	0.001	0.000	0.000	0.000	0.000
159	A	188	GLU	-1	-0.806	-0.900	45.340	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	189	GLY	0	0.007	0.012	46.779	0.002	0.002	0.000	0.000	0.000	0.000
161	A	190	ALA	0	0.046	0.024	45.323	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	191	HIS	0	0.005	0.002	46.353	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	192	ARG	1	0.811	0.903	44.180	0.036	0.036	0.000	0.000	0.000	0.000
164	A	193	ALA	0	0.018	0.022	49.725	0.002	0.002	0.000	0.000	0.000	0.000
165	A	194	VAL	0	-0.018	-0.026	52.123	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	195	GLU	-1	-0.937	-0.951	52.796	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	206	CYM	-1	-0.882	-0.941	49.680	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	207	VAL	0	-0.045	-0.031	48.454	0.002	0.002	0.000	0.000	0.000	0.000
169	A	208	VAL	0	0.036	0.030	43.045	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	209	ALA	0	0.019	-0.004	43.401	0.003	0.003	0.000	0.000	0.000	0.000
171	A	210	GLU	-1	-0.781	-0.895	39.369	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	211	ILE	0	-0.024	-0.024	37.769	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	212	TYR	0	-0.038	-0.044	38.148	0.000	0.000	0.000	0.000	0.000	0.000
174	A	213	GLN	0	0.043	0.002	33.540	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	214	PRO	0	0.022	0.006	38.416	0.005	0.005	0.000	0.000	0.000	0.000
176	A	215	MET	0	-0.023	-0.004	38.125	0.005	0.005	0.000	0.000	0.000	0.000
177	A	216	LEU	0	-0.085	-0.046	33.360	0.006	0.006	0.000	0.000	0.000	0.000
178	A	217	ASP	-1	-0.873	-0.902	35.774	0.022	0.022	0.000	0.000	0.000	0.000
179	A	218	ARG	1	0.804	0.914	29.602	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	219	ARG	0	0.032	0.032	36.046	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	220	SER	0	-0.048	-0.022	34.492	0.002	0.002	0.000	0.000	0.000	0.000
182	A	221	GLN	0	-0.039	-0.022	31.265	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	222	ARG	1	0.800	0.865	35.577	0.013	0.013	0.000	0.000	0.000	0.000
184	A	223	SER	0	-0.048	-0.030	38.080	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	224	GLU	-1	-0.887	-0.923	40.165	-0.049	-0.049	0.000	0.000	0.000	0.000
186	A	225	GLU	-1	-0.959	-1.001	41.566	-0.032	-0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:LEU)