FMO DATABASE

FMODB ID: R5Z18

Calculation Name: 4EQ6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EQ6

Chain ID: A

ChEMBL ID:

UniProt ID: P40465

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	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	192
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2301785.558167
FMO2-HF: Nuclear repulsion	2222925.294008
FMO2-HF: Total energy	-78860.264159
FMO2-MP2: Total energy	-79091.675902

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.
-14.115	-3.184	5.262	-5.104	-11.09	-0.028

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 : -0.022 / q_NPA : -0.005

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	TYR	0	0.025	-0.018	3.810	-0.200	2.792	0.179	-1.430	-1.741	-0.001
4	A	4	GLU	-1	-0.882	-0.946	5.834	-0.250	-0.250	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.929	-0.952	2.503	-1.192	-0.450	1.835	-0.787	-1.790	-0.007
6	A	6	LEU	0	-0.112	-0.050	2.509	-6.713	-3.892	2.308	-1.674	-3.456	-0.015
7	A	7	GLU	-1	-0.899	-0.946	4.254	-2.384	-2.230	0.006	0.037	-0.198	0.000
8	A	8	LEU	0	-0.052	-0.022	6.172	0.307	0.307	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.043	-0.032	9.259	0.131	0.131	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.003	0.011	4.094	-0.297	-0.144	-0.001	-0.014	-0.138	0.000
11	A	11	ILE	0	-0.004	-0.001	7.295	0.173	0.173	0.000	0.000	0.000	0.000
12	A	12	TRP	0	-0.002	-0.006	5.264	0.185	0.185	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.015	-0.008	8.242	-0.059	-0.059	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.040	-0.032	10.955	0.124	0.124	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.025	0.055	8.352	0.105	0.105	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.016	-0.010	10.327	-0.139	-0.139	0.000	0.000	0.000	0.000
17	A	17	LYS	1	1.005	0.985	10.868	-0.153	-0.153	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.025	-0.017	11.739	-0.068	-0.068	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.970	0.979	6.051	-2.593	-2.593	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.055	0.057	6.549	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	21	CYS	0	-0.039	-0.023	8.139	-0.223	-0.223	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.013	0.002	6.248	0.315	0.315	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.050	0.029	2.592	-0.837	0.477	0.287	-0.410	-1.192	0.000
24	A	24	ILE	0	0.044	0.021	5.079	-0.368	-0.371	-0.001	-0.001	0.006	0.000
25	A	25	LYS	1	0.868	0.935	8.402	0.084	0.084	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.022	-0.008	3.509	0.132	0.476	0.005	-0.090	-0.259	0.000
27	A	27	ASN	0	0.001	-0.009	3.954	0.347	0.610	-0.001	-0.124	-0.138	0.000
28	A	28	LEU	0	-0.049	-0.034	7.910	0.171	0.171	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.086	-0.049	10.911	0.095	0.095	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.871	0.946	9.826	0.549	0.549	0.000	0.000	0.000	0.000
31	A	31	DGL	-1	-0.861	-0.932	12.500	-0.135	-0.135	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.058	-0.041	15.600	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.030	0.037	12.791	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.035	-0.019	16.262	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.018	0.013	9.901	0.020	0.020	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.051	-0.039	13.105	0.036	0.036	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.018	0.004	9.866	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.008	-0.009	12.793	0.052	0.052	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.011	0.000	12.699	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.017	-0.009	15.106	0.015	0.015	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.716	-0.837	16.645	0.043	0.043	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.007	0.019	18.725	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.026	-0.038	20.547	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.082	-0.019	21.367	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.027	-0.041	18.891	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.008	0.020	13.581	0.030	0.030	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.021	-0.001	13.805	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.061	0.009	16.633	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.043	0.024	18.870	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.015	-0.025	15.782	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.069	0.022	11.940	0.016	0.016	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.022	0.015	15.745	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.901	0.964	17.095	-0.172	-0.172	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.087	-0.060	12.514	0.012	0.012	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.003	0.011	12.808	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.046	0.037	15.965	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.011	-0.003	19.793	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.033	-0.015	21.379	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.041	0.000	19.657	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.078	0.026	21.436	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.874	-0.937	17.271	-0.061	-0.061	0.000	0.000	0.000	0.000
62	A	62	ASN	0	0.017	0.001	16.287	-0.052	-0.052	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.010	0.004	18.170	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.957	0.967	15.499	0.253	0.253	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.006	0.007	13.043	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.052	-0.046	16.107	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.893	-0.940	18.482	-0.110	-0.110	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.054	-0.017	16.008	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.019	0.029	13.875	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.802	0.886	16.399	0.165	0.165	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.012	0.003	17.302	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.025	-0.028	19.336	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	THR	0	0.002	0.012	20.342	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	CYS	0	-0.007	0.007	21.228	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.021	-0.006	23.097	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.839	-0.905	25.543	-0.038	-0.038	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.031	0.001	22.658	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.788	-0.896	24.888	-0.067	-0.067	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.856	-0.917	25.234	-0.049	-0.049	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.045	0.011	18.287	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.008	0.009	21.784	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.001	-0.007	24.087	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.041	-0.023	19.388	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.008	-0.001	19.496	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.053	-0.028	20.935	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.972	0.995	22.436	0.098	0.098	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.012	0.004	16.521	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.034	0.015	20.155	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.027	-0.011	21.782	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.002	-0.002	20.059	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.020	0.010	16.539	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.008	-0.014	20.772	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.029	-0.016	24.146	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.016	0.007	21.037	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.866	0.925	18.519	0.247	0.247	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.022	-0.015	24.088	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.113	-0.071	27.033	0.012	0.012	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.003	0.025	24.564	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.101	-0.036	25.237	0.006	0.006	0.000	0.000	0.000	0.000
100	A	108	GLU	-1	-0.868	-0.931	19.812	-0.177	-0.177	0.000	0.000	0.000	0.000
101	A	109	PRO	0	-0.018	0.001	16.677	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	110	LEU	0	-0.045	-0.017	16.390	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	111	LYS	1	0.797	0.875	11.206	0.362	0.362	0.000	0.000	0.000	0.000
104	A	112	ILE	0	-0.002	-0.006	12.609	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	113	ILE	0	0.033	0.015	6.808	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	114	LEU	0	-0.027	-0.009	10.057	0.049	0.049	0.000	0.000	0.000	0.000
107	A	115	TYR	0	-0.052	-0.065	7.857	0.000	0.000	0.000	0.000	0.000	0.000
108	A	116	ILE	0	-0.003	-0.008	11.486	0.022	0.022	0.000	0.000	0.000	0.000
109	A	117	ASN	0	0.000	-0.011	13.728	0.036	0.036	0.000	0.000	0.000	0.000
110	A	118	GLY	0	0.059	0.029	15.428	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	119	LEU	0	0.052	0.014	16.678	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.807	-0.910	18.979	0.037	0.037	0.000	0.000	0.000	0.000
113	A	121	VAL	0	-0.059	-0.024	21.120	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	122	MET	0	-0.025	0.010	19.159	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	123	PHE	0	0.028	0.002	22.687	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	124	ARG	1	0.914	0.958	24.434	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	125	ASN	0	-0.006	-0.014	26.922	0.004	0.004	0.000	0.000	0.000	0.000
118	A	126	SER	0	0.051	0.016	27.121	0.000	0.000	0.000	0.000	0.000	0.000
119	A	127	GLN	0	-0.065	-0.026	28.798	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	128	PHE	0	-0.051	-0.019	30.567	0.004	0.004	0.000	0.000	0.000	0.000
121	A	129	LYS	1	0.842	0.911	30.868	0.030	0.030	0.000	0.000	0.000	0.000
122	A	130	SER	0	-0.043	-0.011	31.868	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	131	SER	0	0.043	0.021	33.631	0.001	0.001	0.000	0.000	0.000	0.000
124	A	132	PRO	0	0.079	0.026	30.675	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	133	GLN	0	0.014	0.012	29.831	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	134	ARG	1	0.870	0.938	30.207	0.059	0.059	0.000	0.000	0.000	0.000
127	A	135	SER	0	0.054	0.023	27.208	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	136	HIS	0	-0.048	-0.042	25.308	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	137	GLU	-1	-0.894	-0.934	25.264	-0.080	-0.080	0.000	0.000	0.000	0.000
130	A	138	LEU	0	-0.012	0.009	25.373	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	139	LEU	0	-0.021	-0.005	19.593	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	140	ARG	1	0.863	0.908	21.223	0.088	0.088	0.000	0.000	0.000	0.000
133	A	141	ASP	-1	-0.818	-0.887	21.566	-0.128	-0.128	0.000	0.000	0.000	0.000
134	A	142	THR	0	-0.069	-0.045	19.655	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	143	LEU	0	0.000	0.001	15.801	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.012	-0.003	17.174	-0.032	-0.032	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.932	0.981	18.922	0.126	0.126	0.000	0.000	0.000	0.000
138	A	146	LEU	0	0.017	-0.009	15.280	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	147	ARG	1	0.793	0.878	11.722	0.430	0.430	0.000	0.000	0.000	0.000
140	A	148	VAL	0	0.003	-0.004	15.309	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	149	MET	0	-0.074	-0.029	17.255	0.004	0.004	0.000	0.000	0.000	0.000
142	A	150	GLY	0	0.007	0.006	13.211	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	151	ASN	0	-0.038	-0.028	13.564	-0.077	-0.077	0.000	0.000	0.000	0.000
144	A	152	ASP	-1	-0.874	-0.914	15.133	-0.225	-0.225	0.000	0.000	0.000	0.000
145	A	153	GLU	-1	-0.912	-0.953	16.561	-0.266	-0.266	0.000	0.000	0.000	0.000
146	A	154	ASN	0	-0.101	-0.055	18.208	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.797	-0.891	15.727	-0.338	-0.338	0.000	0.000	0.000	0.000
148	A	156	ASN	0	-0.050	-0.029	17.695	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	157	ALA	0	0.030	0.014	17.353	0.004	0.004	0.000	0.000	0.000	0.000
150	A	158	SER	0	0.009	0.026	13.349	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	159	ILE	0	-0.006	-0.008	12.564	0.016	0.016	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.909	0.973	7.825	0.567	0.567	0.000	0.000	0.000	0.000
153	A	161	THR	0	0.011	-0.001	9.909	0.059	0.059	0.000	0.000	0.000	0.000
154	A	162	LEU	0	-0.025	-0.003	4.667	-0.168	-0.055	-0.001	-0.003	-0.108	0.000
155	A	163	LEU	0	-0.020	-0.014	8.852	0.044	0.044	0.000	0.000	0.000	0.000
156	A	164	GLU	-1	-0.824	-0.889	10.552	0.258	0.258	0.000	0.000	0.000	0.000
157	A	165	PHE	0	-0.002	-0.021	11.983	-0.051	-0.051	0.000	0.000	0.000	0.000
158	A	166	PRO	0	0.041	0.035	14.029	0.069	0.069	0.000	0.000	0.000	0.000
159	A	167	LYS	1	0.998	0.994	14.996	-0.481	-0.481	0.000	0.000	0.000	0.000
160	A	168	GLU	-1	-0.902	-0.956	16.352	0.176	0.176	0.000	0.000	0.000	0.000
161	A	169	GLN	0	-0.103	-0.064	17.923	-0.039	-0.039	0.000	0.000	0.000	0.000
162	A	170	LEU	0	0.027	0.013	13.273	-0.030	-0.030	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.036	0.014	17.448	0.010	0.010	0.000	0.000	0.000	0.000
164	A	172	ASP	-1	-0.803	-0.881	19.733	0.024	0.024	0.000	0.000	0.000	0.000
165	A	173	TYR	0	-0.084	-0.060	12.033	-0.051	-0.051	0.000	0.000	0.000	0.000
166	A	174	TYR	0	-0.099	-0.087	12.763	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	175	LEU	0	0.004	0.013	18.072	0.005	0.005	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.891	0.968	14.723	-0.042	-0.042	0.000	0.000	0.000	0.000
169	A	177	LYS	1	0.823	0.897	13.964	-0.331	-0.331	0.000	0.000	0.000	0.000
170	A	178	ASN	0	0.012	0.036	19.519	0.012	0.012	0.000	0.000	0.000	0.000
171	A	192	ARG	1	0.863	0.916	22.597	-0.051	-0.051	0.000	0.000	0.000	0.000
172	A	193	ILE	0	-0.008	-0.005	29.510	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	194	LYS	1	0.739	0.840	23.184	0.001	0.001	0.000	0.000	0.000	0.000
174	A	195	ASN	0	-0.017	-0.011	29.205	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	196	GLY	0	0.041	0.020	27.791	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	197	ASP	-1	-0.820	-0.891	22.080	-0.029	-0.029	0.000	0.000	0.000	0.000
177	A	198	SER	0	-0.027	-0.014	19.969	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	199	LEU	0	0.052	0.014	18.189	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	200	ALA	0	0.043	0.024	15.911	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	201	GLU	-1	-0.761	-0.873	16.327	0.013	0.013	0.000	0.000	0.000	0.000
181	A	202	TYR	0	-0.008	-0.002	18.063	-0.026	-0.026	0.000	0.000	0.000	0.000
182	A	203	ILE	0	0.031	0.003	14.086	-0.020	-0.020	0.000	0.000	0.000	0.000
183	A	204	TRP	0	0.004	-0.007	12.044	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	205	LYS	1	0.780	0.888	14.328	0.025	0.025	0.000	0.000	0.000	0.000
185	A	206	TYR	0	-0.043	-0.023	17.064	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	207	TYR	0	-0.023	-0.013	15.619	0.002	0.002	0.000	0.000	0.000	0.000
187	A	208	ALA	0	-0.005	0.003	10.445	-0.024	-0.024	0.000	0.000	0.000	0.000
188	A	209	ASP	-1	-0.741	-0.828	8.039	-0.600	-0.600	0.000	0.000	0.000	0.000
189	A	210	SER	0	0.008	0.010	4.854	0.073	0.073	0.000	0.000	0.000	0.000
190	A	211	LEU	0	-0.038	-0.014	7.628	0.099	0.099	0.000	0.000	0.000	0.000
191	A	212	PHE	0	0.013	0.009	3.104	-1.802	0.236	0.646	-0.608	-2.076	-0.005
192	A	213	GLU	-1	-0.759	-0.860	5.940	1.218	1.218	0.000	0.000	0.000	0.000

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