FMO DATABASE

FMODB ID: M3YMZ

Calculation Name: 1WJ9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WJ9

Chain ID: A

ChEMBL ID:

UniProt ID: Q53WG9

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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2085257.37131
FMO2-HF: Nuclear repulsion	2012244.282817
FMO2-HF: Total energy	-73013.088493
FMO2-MP2: Total energy	-73231.644584

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:MET)

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

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.
-28.893	-17.007	28.203	-12.689	-27.397	-0.087

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.009

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	3	LEU	0	-0.035	-0.021	3.777	0.470	2.835	-0.008	-1.119	-1.237	0.005
4	A	4	THR	0	0.046	0.023	5.574	-0.180	-0.180	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.912	0.964	9.095	0.602	0.602	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.047	0.030	12.123	-0.067	-0.067	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.001	0.006	14.867	0.082	0.082	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.013	-0.001	17.248	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.076	0.043	20.310	0.025	0.025	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.015	-0.007	23.914	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.036	0.028	26.401	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.024	0.028	24.812	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.965	0.974	26.738	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.028	0.002	24.455	0.020	0.020	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.082	0.040	22.345	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.871	0.924	23.012	0.034	0.034	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.805	0.901	23.325	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.739	-0.856	20.142	0.052	0.052	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.047	-0.029	20.097	0.033	0.033	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.024	0.001	22.227	0.024	0.024	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.032	0.021	23.437	0.039	0.039	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.056	0.016	19.166	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.009	0.007	18.864	0.008	0.008	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.901	-0.945	20.072	0.098	0.098	0.000	0.000	0.000	0.000
25	A	25	MET	0	0.020	0.026	16.172	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	26	HIS	0	0.027	0.029	12.172	-0.049	-0.049	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.905	0.973	15.929	-0.145	-0.145	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.040	-0.045	17.692	-0.034	-0.034	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.013	-0.014	12.383	-0.062	-0.062	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.021	-0.032	13.361	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.914	0.962	14.308	0.021	0.021	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.028	0.034	12.200	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.009	0.008	8.305	-0.134	-0.134	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.010	0.006	11.709	0.111	0.111	0.000	0.000	0.000	0.000
35	A	35	ARG	1	1.030	1.020	14.632	0.224	0.224	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.001	0.002	9.786	0.055	0.055	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.064	-0.044	11.130	0.162	0.162	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.984	-0.971	13.167	0.092	0.092	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.919	-0.968	14.362	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.022	0.000	13.701	0.035	0.035	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.888	0.944	10.118	0.245	0.245	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.698	-0.825	6.449	0.089	0.089	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.819	0.897	5.933	-1.654	-1.654	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.030	0.036	6.110	0.284	0.284	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.055	-0.028	5.850	0.081	0.081	0.000	0.000	0.000	0.000
46	A	46	TRP	0	0.002	-0.002	8.276	-0.182	-0.182	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.792	0.867	10.589	-0.732	-0.732	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.047	0.047	13.247	-0.090	-0.090	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.793	-0.880	13.534	0.443	0.443	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.039	-0.026	17.047	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.024	0.022	20.575	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.961	0.982	21.779	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.031	0.010	25.282	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.008	-0.006	27.901	0.012	0.012	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.964	-0.963	25.119	-0.061	-0.061	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.011	-0.006	22.630	0.017	0.017	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.001	0.006	20.482	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.002	0.003	14.980	-0.039	-0.039	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.007	-0.004	12.792	0.091	0.091	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.063	-0.018	8.501	-0.143	-0.143	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.014	-0.012	8.059	0.285	0.285	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.017	-0.032	2.596	-1.400	0.074	2.828	-1.057	-3.245	-0.010
63	A	63	THR	0	-0.023	-0.010	3.955	0.305	0.615	0.000	-0.065	-0.244	0.000
64	A	64	LEU	0	-0.064	-0.059	2.335	-4.791	-2.317	3.561	-2.800	-3.235	-0.024
65	A	65	THR	0	-0.063	-0.038	3.329	-1.216	-0.890	0.014	0.008	-0.347	-0.002
66	A	66	GLU	-1	-0.926	-0.964	5.760	-2.340	-2.340	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.050	-0.019	6.894	0.428	0.428	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.788	-0.878	9.779	-0.654	-0.654	0.000	0.000	0.000	0.000
69	A	69	TRP	0	-0.023	-0.061	9.844	0.235	0.235	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.062	-0.030	15.123	0.095	0.095	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.020	-0.004	16.244	0.059	0.059	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.115	-0.053	15.965	0.059	0.059	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.888	-0.932	19.817	-0.134	-0.134	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.895	-0.951	22.667	-0.196	-0.196	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.026	-0.021	24.263	0.024	0.024	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.096	-0.063	17.906	0.024	0.024	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.000	-0.028	18.342	0.030	0.030	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.014	0.037	19.135	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.018	-0.008	14.143	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.067	-0.027	13.908	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.010	-0.007	12.997	-0.081	-0.081	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.007	0.012	8.818	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.945	0.970	8.129	1.346	1.346	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.040	0.032	4.788	-0.808	-0.738	-0.001	-0.026	-0.042	0.000
85	A	85	PHE	0	-0.034	-0.034	2.304	-1.402	1.150	3.938	-1.816	-4.674	-0.001
86	A	86	HIS	0	0.052	0.018	1.984	-12.065	-11.270	10.130	-4.955	-5.970	-0.057
87	A	87	PRO	0	-0.044	-0.007	2.719	0.294	1.066	0.585	-0.248	-1.110	0.000
88	A	88	ALA	0	0.075	0.038	5.620	0.308	0.308	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.029	-0.027	5.336	0.078	0.078	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.910	0.951	9.287	0.196	0.196	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.050	0.015	12.916	0.042	0.042	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.039	0.037	15.310	-0.054	-0.054	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.022	-0.002	10.670	0.021	0.021	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.966	0.980	13.727	-0.112	-0.112	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.068	-0.031	8.942	-0.068	-0.068	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.908	0.950	13.172	-0.064	-0.064	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.004	-0.008	11.548	0.065	0.065	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.845	0.907	12.018	-0.471	-0.471	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.033	-0.009	11.383	0.214	0.214	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.920	0.972	13.623	-0.552	-0.552	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.000	-0.014	14.708	0.124	0.124	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.058	0.034	16.613	-0.082	-0.082	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.017	-0.024	19.244	0.047	0.047	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.052	0.032	20.325	-0.057	-0.057	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.907	0.953	20.075	-0.452	-0.452	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.961	0.964	20.168	-0.463	-0.463	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.068	0.051	19.911	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	117	LYS	1	0.998	0.985	30.795	-0.233	-0.233	0.000	0.000	0.000	0.000
109	A	118	THR	0	0.143	0.072	28.461	0.018	0.018	0.000	0.000	0.000	0.000
110	A	119	PRO	0	0.040	0.013	27.301	0.025	0.025	0.000	0.000	0.000	0.000
111	A	120	ALA	0	0.036	0.000	26.203	0.019	0.019	0.000	0.000	0.000	0.000
112	A	121	GLU	-1	-0.947	-0.963	26.380	0.307	0.307	0.000	0.000	0.000	0.000
113	A	122	LYS	1	0.795	0.894	23.120	-0.288	-0.288	0.000	0.000	0.000	0.000
114	A	123	VAL	0	0.022	0.012	21.778	0.053	0.053	0.000	0.000	0.000	0.000
115	A	124	ALA	0	0.060	0.038	21.523	0.036	0.036	0.000	0.000	0.000	0.000
116	A	125	TRP	0	-0.068	-0.030	16.275	0.053	0.053	0.000	0.000	0.000	0.000
117	A	126	LEU	0	-0.033	-0.024	15.349	0.073	0.073	0.000	0.000	0.000	0.000
118	A	127	GLU	-1	-0.896	-0.949	17.164	0.492	0.492	0.000	0.000	0.000	0.000
119	A	128	ARG	1	0.974	0.990	18.227	-0.471	-0.471	0.000	0.000	0.000	0.000
120	A	129	ARG	1	0.824	0.925	15.233	-0.692	-0.692	0.000	0.000	0.000	0.000
121	A	130	LEU	0	0.022	0.005	12.263	0.142	0.142	0.000	0.000	0.000	0.000
122	A	131	GLU	-1	-0.903	-0.936	13.786	0.561	0.561	0.000	0.000	0.000	0.000
123	A	132	GLU	-1	-1.011	-1.016	15.876	0.654	0.654	0.000	0.000	0.000	0.000
124	A	133	GLY	0	-0.073	-0.031	11.865	0.057	0.057	0.000	0.000	0.000	0.000
125	A	134	GLY	0	0.009	0.019	10.651	0.181	0.181	0.000	0.000	0.000	0.000
126	A	135	PHE	0	-0.008	-0.014	6.796	-0.047	-0.047	0.000	0.000	0.000	0.000
127	A	136	ARG	1	0.992	0.995	12.842	-0.423	-0.423	0.000	0.000	0.000	0.000
128	A	137	LEU	0	0.029	0.017	16.158	0.000	0.000	0.000	0.000	0.000	0.000
129	A	138	LEU	0	-0.029	-0.011	17.663	-0.042	-0.042	0.000	0.000	0.000	0.000
130	A	139	GLU	-1	-0.905	-0.951	19.847	0.276	0.276	0.000	0.000	0.000	0.000
131	A	140	GLY	0	-0.032	-0.024	23.602	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	141	GLU	-1	-0.952	-0.979	25.914	0.122	0.122	0.000	0.000	0.000	0.000
133	A	142	ARG	1	0.921	0.950	28.362	-0.149	-0.149	0.000	0.000	0.000	0.000
134	A	143	GLY	0	0.037	0.040	27.188	0.008	0.008	0.000	0.000	0.000	0.000
135	A	144	PRO	0	0.042	0.017	22.237	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	145	TRP	0	0.005	0.009	20.101	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	146	VAL	0	-0.056	-0.049	18.927	0.044	0.044	0.000	0.000	0.000	0.000
138	A	147	GLN	0	-0.013	0.004	20.883	-0.039	-0.039	0.000	0.000	0.000	0.000
139	A	148	ILE	0	-0.010	-0.010	21.230	0.041	0.041	0.000	0.000	0.000	0.000
140	A	149	LEU	0	-0.020	-0.004	20.002	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	150	GLN	0	0.008	-0.010	22.183	0.001	0.001	0.000	0.000	0.000	0.000
142	A	151	ASP	-1	-0.827	-0.903	22.828	0.368	0.368	0.000	0.000	0.000	0.000
143	A	152	THR	0	0.016	0.012	23.634	-0.034	-0.034	0.000	0.000	0.000	0.000
144	A	153	PHE	0	0.014	-0.001	24.931	0.036	0.036	0.000	0.000	0.000	0.000
145	A	154	LEU	0	-0.035	-0.011	19.466	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	155	GLU	-1	-0.914	-0.960	24.201	0.175	0.175	0.000	0.000	0.000	0.000
147	A	170	GLN	0	0.018	0.007	27.644	0.009	0.009	0.000	0.000	0.000	0.000
148	A	171	VAL	0	-0.013	0.001	21.350	0.017	0.017	0.000	0.000	0.000	0.000
149	A	172	GLN	0	-0.004	0.004	23.763	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	173	ALA	0	0.008	-0.003	20.360	0.059	0.059	0.000	0.000	0.000	0.000
151	A	174	VAL	0	0.006	0.000	20.032	-0.043	-0.043	0.000	0.000	0.000	0.000
152	A	175	LEU	0	-0.061	-0.030	16.764	0.089	0.089	0.000	0.000	0.000	0.000
153	A	176	PHE	0	0.021	0.000	16.753	-0.060	-0.060	0.000	0.000	0.000	0.000
154	A	177	GLU	-1	-0.815	-0.917	16.650	0.373	0.373	0.000	0.000	0.000	0.000
155	A	178	GLY	0	0.042	0.019	16.565	-0.044	-0.044	0.000	0.000	0.000	0.000
156	A	179	ARG	1	0.865	0.943	15.962	-0.204	-0.204	0.000	0.000	0.000	0.000
157	A	180	LEU	0	0.022	0.021	10.946	0.017	0.017	0.000	0.000	0.000	0.000
158	A	181	GLU	-1	-0.889	-0.968	14.235	0.256	0.256	0.000	0.000	0.000	0.000
159	A	182	VAL	0	-0.021	-0.006	9.756	0.106	0.106	0.000	0.000	0.000	0.000
160	A	183	VAL	0	-0.026	-0.004	12.420	-0.090	-0.090	0.000	0.000	0.000	0.000
161	A	184	ASP	-1	-0.857	-0.947	13.028	0.611	0.611	0.000	0.000	0.000	0.000
162	A	185	PRO	0	0.006	-0.009	9.784	0.162	0.162	0.000	0.000	0.000	0.000
163	A	186	GLU	-1	-0.854	-0.921	8.351	0.940	0.940	0.000	0.000	0.000	0.000
164	A	187	ARG	1	0.917	0.962	8.512	-0.442	-0.442	0.000	0.000	0.000	0.000
165	A	188	ALA	0	0.003	0.018	8.011	0.349	0.349	0.000	0.000	0.000	0.000
166	A	189	LEU	0	0.038	0.007	2.566	0.332	0.481	1.032	-0.114	-1.068	-0.001
167	A	190	ALA	0	-0.019	-0.013	4.282	1.763	1.953	0.000	-0.027	-0.163	0.000
168	A	191	THR	0	-0.055	-0.053	6.677	0.701	0.701	0.000	0.000	0.000	0.000
169	A	192	LEU	0	-0.033	0.002	2.835	-1.313	-0.263	0.504	-0.306	-1.247	-0.001
170	A	193	ARG	1	1.004	1.011	2.297	-3.720	-3.068	5.588	-1.767	-4.474	0.003
171	A	194	ARG	1	0.892	0.963	3.925	-3.718	-5.011	0.032	1.603	-0.341	0.001
172	A	195	GLY	0	0.101	0.048	7.239	-0.727	-0.727	0.000	0.000	0.000	0.000
173	A	196	VAL	0	-0.083	-0.061	8.637	-0.282	-0.282	0.000	0.000	0.000	0.000
174	A	197	GLY	0	0.019	0.006	11.924	-0.141	-0.141	0.000	0.000	0.000	0.000
175	A	198	PRO	0	-0.036	-0.019	14.415	0.126	0.126	0.000	0.000	0.000	0.000
176	A	199	GLY	0	0.083	0.026	16.486	0.012	0.012	0.000	0.000	0.000	0.000
177	A	200	LYS	1	0.821	0.918	10.648	-1.782	-1.782	0.000	0.000	0.000	0.000
178	A	201	ALA	0	-0.023	0.003	12.779	0.019	0.019	0.000	0.000	0.000	0.000
179	A	202	LEU	0	-0.024	-0.024	15.205	-0.094	-0.094	0.000	0.000	0.000	0.000
180	A	203	GLY	0	0.047	0.035	14.030	-0.053	-0.053	0.000	0.000	0.000	0.000
181	A	204	LEU	0	-0.064	-0.029	14.653	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	205	GLY	0	-0.002	-0.001	11.936	0.089	0.089	0.000	0.000	0.000	0.000
183	A	206	LEU	0	0.014	0.013	6.311	0.369	0.369	0.000	0.000	0.000	0.000
184	A	207	LEU	0	-0.019	0.000	7.879	-0.405	-0.405	0.000	0.000	0.000	0.000
185	A	208	SER	0	0.019	0.011	7.033	0.505	0.505	0.000	0.000	0.000	0.000
186	A	209	VAL	0	0.041	0.016	6.336	-0.252	-0.252	0.000	0.000	0.000	0.000
187	A	210	ALA	0	0.000	-0.007	8.913	-0.156	-0.156	0.000	0.000	0.000	0.000
188	A	211	PRO	0	0.070	0.057	11.183	0.065	0.065	0.000	0.000	0.000	0.000

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