FMO DATABASE

FMODB ID: R5QK8

Calculation Name: 1AZ4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AZ4

Chain ID: A

ChEMBL ID:

UniProt ID: P04390

Base Structure: X-ray

Registration Date: 2023-03-13

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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2367946.212616
FMO2-HF: Nuclear repulsion	2287486.145715
FMO2-HF: Total energy	-80460.066901
FMO2-MP2: Total energy	-80701.52352

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-11.013	-4.621	2.155	-3.493	-5.055	0.02

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.002

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	4	ARG	1	0.829	0.894	3.274	-3.522	-1.145	0.106	-1.067	-1.416	0.005
4	A	5	SER	0	0.001	0.004	2.375	-6.709	-4.348	1.949	-1.846	-2.465	0.011
5	A	6	ASP	-1	-0.810	-0.879	4.012	-1.290	-0.610	0.005	-0.194	-0.492	0.000
6	A	7	LEU	0	0.029	0.022	5.869	0.060	0.060	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.008	0.005	6.335	-0.185	-0.185	0.000	0.000	0.000	0.000
8	A	9	ASN	0	-0.015	-0.015	6.801	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.008	0.007	9.568	0.011	0.011	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.001	-0.003	11.109	0.002	0.002	0.000	0.000	0.000	0.000
11	A	12	TYR	0	-0.032	-0.023	11.679	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.831	-0.896	13.739	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.811	-0.894	15.586	0.075	0.075	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.032	-0.014	17.273	0.018	0.018	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.018	-0.015	18.953	0.006	0.006	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.754	0.850	18.555	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	18	TYR	0	-0.016	-0.008	16.478	0.025	0.025	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.852	-0.899	23.403	0.024	0.024	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.031	0.009	26.977	0.005	0.005	0.000	0.000	0.000	0.000
20	A	21	CYS	0	-0.014	-0.012	29.630	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.027	0.012	33.292	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.019	0.010	33.382	0.003	0.003	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.004	0.006	34.524	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.034	-0.030	36.849	0.005	0.005	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.039	0.002	39.516	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.907	-0.943	40.855	0.034	0.034	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.014	-0.005	41.171	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.858	0.948	41.764	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.015	0.008	37.110	0.004	0.004	0.000	0.000	0.000	0.000
30	A	31	TYR	0	0.009	0.001	38.823	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.034	0.036	37.538	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.070	-0.037	31.071	0.002	0.002	0.000	0.000	0.000	0.000
33	A	41	SER	0	-0.006	-0.007	25.986	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	42	THR	0	0.068	0.022	25.200	0.003	0.003	0.000	0.000	0.000	0.000
35	A	43	ILE	0	0.009	0.010	25.438	0.011	0.011	0.000	0.000	0.000	0.000
36	A	44	PHE	0	0.008	0.005	21.402	0.001	0.001	0.000	0.000	0.000	0.000
37	A	45	GLU	-1	-0.843	-0.932	20.791	0.201	0.201	0.000	0.000	0.000	0.000
38	A	46	LEU	0	-0.083	-0.040	21.379	0.023	0.023	0.000	0.000	0.000	0.000
39	A	47	PHE	0	0.019	0.005	20.164	0.009	0.009	0.000	0.000	0.000	0.000
40	A	48	SER	0	0.022	0.004	16.778	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	49	ARG	1	0.837	0.902	16.766	-0.206	-0.206	0.000	0.000	0.000	0.000
42	A	50	PRO	0	0.010	0.012	17.561	0.043	0.043	0.000	0.000	0.000	0.000
43	A	51	ILE	0	-0.014	0.002	13.113	0.025	0.025	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.021	0.003	12.546	0.055	0.055	0.000	0.000	0.000	0.000
45	A	53	ASN	0	-0.026	-0.025	12.511	0.115	0.115	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.871	0.938	12.859	-0.053	-0.053	0.000	0.000	0.000	0.000
47	A	55	ILE	0	-0.059	-0.024	7.627	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	56	ALA	0	0.010	-0.003	9.196	0.237	0.237	0.000	0.000	0.000	0.000
49	A	57	GLU	-1	-0.912	-0.955	11.031	0.520	0.520	0.000	0.000	0.000	0.000
50	A	58	LYS	1	0.831	0.905	7.361	0.050	0.050	0.000	0.000	0.000	0.000
51	A	59	HIS	0	-0.057	-0.038	3.095	-0.012	0.962	0.095	-0.386	-0.682	0.004
52	A	60	GLY	0	-0.019	-0.012	8.460	0.123	0.123	0.000	0.000	0.000	0.000
53	A	61	TYR	0	-0.077	-0.045	6.563	0.159	0.159	0.000	0.000	0.000	0.000
54	A	62	ILE	0	0.007	0.017	12.028	-0.081	-0.081	0.000	0.000	0.000	0.000
55	A	63	VAL	0	0.011	-0.009	14.236	0.072	0.072	0.000	0.000	0.000	0.000
56	A	64	GLU	-1	-0.775	-0.842	16.488	0.312	0.312	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.754	-0.822	19.185	0.304	0.304	0.000	0.000	0.000	0.000
58	A	66	PRO	0	-0.007	-0.004	21.404	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.816	0.888	23.022	-0.307	-0.307	0.000	0.000	0.000	0.000
60	A	68	GLN	0	0.020	0.023	27.619	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	69	GLN	0	0.004	0.002	28.215	0.008	0.008	0.000	0.000	0.000	0.000
62	A	70	ASN	0	-0.018	-0.018	28.034	0.008	0.008	0.000	0.000	0.000	0.000
63	A	71	HIS	0	-0.062	-0.042	25.562	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	72	TYR	0	0.004	0.027	17.260	0.003	0.003	0.000	0.000	0.000	0.000
65	A	73	PRO	0	-0.010	-0.008	17.262	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	74	ASP	-1	-0.798	-0.920	19.099	0.280	0.280	0.000	0.000	0.000	0.000
67	A	75	PHE	0	0.003	-0.013	15.953	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	76	THR	0	-0.008	0.015	15.753	0.047	0.047	0.000	0.000	0.000	0.000
69	A	77	LEU	0	0.016	0.009	10.117	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	78	TYR	0	-0.013	-0.036	12.413	0.045	0.045	0.000	0.000	0.000	0.000
71	A	79	LYS	1	0.946	0.984	8.286	-1.660	-1.660	0.000	0.000	0.000	0.000
72	A	80	PRO	0	0.028	0.002	13.716	-0.050	-0.050	0.000	0.000	0.000	0.000
73	A	81	SER	0	-0.007	0.002	15.271	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	82	GLU	-1	-0.829	-0.892	13.223	0.562	0.562	0.000	0.000	0.000	0.000
75	A	83	PRO	0	0.016	0.018	15.252	0.052	0.052	0.000	0.000	0.000	0.000
76	A	84	ASN	0	-0.013	-0.009	17.414	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	85	LYS	1	0.815	0.893	11.772	-0.583	-0.583	0.000	0.000	0.000	0.000
78	A	86	LYS	1	0.797	0.914	11.880	-0.319	-0.319	0.000	0.000	0.000	0.000
79	A	87	ILE	0	-0.032	-0.009	7.649	0.042	0.042	0.000	0.000	0.000	0.000
80	A	88	ALA	0	0.003	0.000	12.006	-0.083	-0.083	0.000	0.000	0.000	0.000
81	A	89	ILE	0	-0.025	-0.006	10.770	0.067	0.067	0.000	0.000	0.000	0.000
82	A	90	ASP	-1	-0.774	-0.877	14.509	0.234	0.234	0.000	0.000	0.000	0.000
83	A	91	ILE	0	-0.014	-0.006	16.500	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	92	LYS	1	0.835	0.918	18.689	-0.280	-0.280	0.000	0.000	0.000	0.000
85	A	93	ALA	0	0.016	0.009	20.337	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	94	THR	0	-0.050	-0.018	23.081	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	95	TYR	0	0.026	0.000	25.434	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	96	THR	0	-0.020	0.013	26.516	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	97	ASN	0	0.010	0.008	28.967	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	98	LYS	1	0.848	0.917	32.367	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	99	GLU	-1	-0.768	-0.885	31.036	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	100	ASN	0	-0.055	-0.030	26.708	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	101	GLU	-1	-0.787	-0.869	28.442	0.004	0.004	0.000	0.000	0.000	0.000
94	A	102	LYS	1	0.956	0.974	27.512	0.008	0.008	0.000	0.000	0.000	0.000
95	A	103	ILE	0	-0.019	-0.016	22.959	0.005	0.005	0.000	0.000	0.000	0.000
96	A	104	LYS	1	0.922	0.980	24.347	-0.051	-0.051	0.000	0.000	0.000	0.000
97	A	105	PHE	0	0.006	0.005	20.531	0.003	0.003	0.000	0.000	0.000	0.000
98	A	106	THR	0	-0.024	-0.018	24.012	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.011	0.003	19.549	0.016	0.016	0.000	0.000	0.000	0.000
100	A	108	GLY	0	0.062	0.039	22.323	0.019	0.019	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.041	0.007	24.329	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	110	TYR	0	0.021	0.015	26.316	0.011	0.011	0.000	0.000	0.000	0.000
103	A	111	THR	0	0.001	-0.025	27.376	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	112	SER	0	0.012	0.018	27.554	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	113	PHE	0	0.023	0.014	21.753	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	114	ILE	0	0.041	0.039	23.236	0.005	0.005	0.000	0.000	0.000	0.000
107	A	115	ARG	1	0.902	0.965	24.762	-0.123	-0.123	0.000	0.000	0.000	0.000
108	A	116	ASN	0	0.021	0.010	28.290	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	117	ASN	0	-0.009	-0.003	24.075	0.013	0.013	0.000	0.000	0.000	0.000
110	A	118	THR	0	-0.004	0.001	25.052	0.015	0.015	0.000	0.000	0.000	0.000
111	A	119	LYS	1	0.890	0.926	27.426	-0.174	-0.174	0.000	0.000	0.000	0.000
112	A	120	ASN	0	0.012	0.001	27.351	0.000	0.000	0.000	0.000	0.000	0.000
113	A	121	ILE	0	-0.025	0.007	20.453	0.004	0.004	0.000	0.000	0.000	0.000
114	A	122	VAL	0	-0.030	-0.004	21.332	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	123	TYR	0	-0.034	-0.039	20.051	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	124	PRO	0	0.007	-0.009	22.396	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	125	PHE	0	0.041	0.013	19.455	0.038	0.038	0.000	0.000	0.000	0.000
118	A	126	ASP	-1	-0.825	-0.903	19.322	0.314	0.314	0.000	0.000	0.000	0.000
119	A	127	GLN	0	-0.038	-0.032	18.235	0.028	0.028	0.000	0.000	0.000	0.000
120	A	128	TYR	0	-0.053	-0.048	15.151	0.056	0.056	0.000	0.000	0.000	0.000
121	A	129	ILE	0	0.013	0.015	10.154	-0.044	-0.044	0.000	0.000	0.000	0.000
122	A	130	ALA	0	0.008	0.011	9.951	0.039	0.039	0.000	0.000	0.000	0.000
123	A	131	HIS	0	0.062	0.037	11.936	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	132	TRP	0	0.001	-0.007	6.113	0.198	0.198	0.000	0.000	0.000	0.000
125	A	133	ILE	0	0.023	0.011	12.488	-0.038	-0.038	0.000	0.000	0.000	0.000
126	A	134	ILE	0	-0.025	-0.011	12.024	0.025	0.025	0.000	0.000	0.000	0.000
127	A	135	GLY	0	0.035	0.016	14.959	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	136	TYR	0	-0.026	-0.024	17.586	-0.038	-0.038	0.000	0.000	0.000	0.000
129	A	137	VAL	0	-0.023	-0.031	20.189	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	138	TYR	0	0.018	0.017	22.849	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	139	THR	0	-0.024	-0.024	25.997	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	140	ARG	1	0.867	0.936	29.685	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	141	VAL	0	0.016	0.028	32.467	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	149	LYS	1	0.834	0.899	44.657	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	150	THR	0	-0.027	-0.017	43.239	0.001	0.001	0.000	0.000	0.000	0.000
136	A	151	TYR	0	0.025	0.018	41.333	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	152	ASN	0	0.014	-0.007	42.419	0.002	0.002	0.000	0.000	0.000	0.000
138	A	153	ILE	0	0.051	0.017	37.014	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	154	ASN	0	-0.030	-0.024	40.018	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	155	GLU	-1	-0.793	-0.865	42.552	0.017	0.017	0.000	0.000	0.000	0.000
141	A	156	LEU	0	-0.018	-0.008	34.571	0.001	0.001	0.000	0.000	0.000	0.000
142	A	157	ASN	0	-0.073	-0.052	37.410	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	158	GLU	-1	-0.852	-0.920	39.006	0.004	0.004	0.000	0.000	0.000	0.000
144	A	159	ILE	0	-0.066	-0.020	37.281	0.002	0.002	0.000	0.000	0.000	0.000
145	A	160	PRO	0	-0.023	-0.009	37.408	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	161	LYS	1	0.862	0.905	31.578	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	162	PRO	0	0.015	0.024	31.023	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	163	TYR	0	-0.032	-0.056	26.342	0.003	0.003	0.000	0.000	0.000	0.000
149	A	164	LYS	1	0.814	0.892	30.689	0.012	0.012	0.000	0.000	0.000	0.000
150	A	165	GLY	0	0.007	0.002	27.233	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	166	VAL	0	-0.026	-0.028	21.678	0.009	0.009	0.000	0.000	0.000	0.000
152	A	167	LYS	1	0.927	0.988	20.111	0.018	0.018	0.000	0.000	0.000	0.000
153	A	168	VAL	0	0.057	0.035	15.203	0.018	0.018	0.000	0.000	0.000	0.000
154	A	169	PHE	0	0.017	0.031	13.719	-0.061	-0.061	0.000	0.000	0.000	0.000
155	A	170	LEU	0	0.016	0.011	7.926	0.048	0.048	0.000	0.000	0.000	0.000
156	A	171	GLN	0	-0.022	-0.002	10.504	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	172	ASP	-1	-0.767	-0.875	9.547	0.671	0.671	0.000	0.000	0.000	0.000
158	A	173	LYS	1	0.789	0.871	12.405	-0.403	-0.403	0.000	0.000	0.000	0.000
159	A	174	TRP	0	0.034	0.023	12.998	-0.055	-0.055	0.000	0.000	0.000	0.000
160	A	175	VAL	0	-0.016	0.020	12.424	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	176	ILE	0	-0.022	-0.011	15.796	-0.039	-0.039	0.000	0.000	0.000	0.000
162	A	177	ALA	0	0.005	0.005	18.270	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	178	GLY	0	0.013	-0.020	21.069	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	179	ASP	-1	-0.839	-0.906	24.496	0.049	0.049	0.000	0.000	0.000	0.000
165	A	180	LEU	0	0.031	0.028	28.240	0.006	0.006	0.000	0.000	0.000	0.000
166	A	181	ALA	0	-0.042	-0.008	29.391	0.001	0.001	0.000	0.000	0.000	0.000
167	A	182	GLY	0	0.036	-0.006	30.653	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	183	SER	0	-0.039	-0.023	32.925	0.000	0.000	0.000	0.000	0.000	0.000
169	A	184	GLY	0	0.015	0.003	32.463	0.005	0.005	0.000	0.000	0.000	0.000
170	A	185	ASN	0	-0.030	0.002	27.077	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	186	THR	0	0.070	0.024	29.909	0.002	0.002	0.000	0.000	0.000	0.000
172	A	187	THR	0	0.002	-0.021	30.275	0.001	0.001	0.000	0.000	0.000	0.000
173	A	188	ASN	0	-0.046	-0.011	26.586	0.020	0.020	0.000	0.000	0.000	0.000
174	A	189	ILE	0	0.008	0.025	23.412	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	190	GLY	0	0.015	0.018	25.085	0.011	0.011	0.000	0.000	0.000	0.000
176	A	191	SER	0	-0.043	-0.036	21.500	0.008	0.008	0.000	0.000	0.000	0.000
177	A	192	ILE	0	0.028	0.031	20.028	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	193	HIS	0	-0.067	-0.048	23.678	0.009	0.009	0.000	0.000	0.000	0.000
179	A	194	ALA	0	0.006	0.017	22.481	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	195	HIS	0	0.019	-0.009	23.420	0.002	0.002	0.000	0.000	0.000	0.000
181	A	196	TYR	0	-0.040	-0.048	16.781	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	197	LYS	1	0.864	0.918	16.731	0.227	0.227	0.000	0.000	0.000	0.000
183	A	198	ASP	-1	-0.779	-0.900	17.954	-0.083	-0.083	0.000	0.000	0.000	0.000
184	A	199	PHE	0	-0.010	-0.003	17.100	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	200	VAL	0	0.002	0.001	13.722	0.023	0.023	0.000	0.000	0.000	0.000
186	A	201	GLU	-1	-0.863	-0.904	12.987	-0.319	-0.319	0.000	0.000	0.000	0.000
187	A	202	GLY	0	0.029	0.018	14.262	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	203	LYS	1	0.799	0.888	15.105	0.201	0.201	0.000	0.000	0.000	0.000
189	A	204	GLY	0	0.028	0.010	18.173	0.015	0.015	0.000	0.000	0.000	0.000
190	A	205	ILE	0	-0.091	-0.043	19.805	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	206	PHE	0	-0.008	0.004	20.264	0.009	0.009	0.000	0.000	0.000	0.000
192	A	207	ASP	-1	-0.876	-0.936	19.645	-0.044	-0.044	0.000	0.000	0.000	0.000
193	A	208	SER	0	-0.106	-0.092	17.722	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	209	GLU	-1	-0.919	-0.970	14.782	0.365	0.365	0.000	0.000	0.000	0.000
195	A	210	ASP	-1	-0.847	-0.909	18.022	0.121	0.121	0.000	0.000	0.000	0.000
196	A	211	GLU	-1	-0.837	-0.911	21.238	0.028	0.028	0.000	0.000	0.000	0.000
197	A	212	PHE	0	-0.033	-0.009	19.422	0.007	0.007	0.000	0.000	0.000	0.000
198	A	213	LEU	0	-0.065	-0.054	19.909	0.007	0.007	0.000	0.000	0.000	0.000
199	A	214	ASP	-1	-0.963	-0.980	23.251	0.072	0.072	0.000	0.000	0.000	0.000
200	A	215	TYR	0	-0.028	-0.019	25.796	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	216	TRP	0	-0.047	-0.019	24.176	0.001	0.001	0.000	0.000	0.000	0.000
202	A	217	ARG	1	0.814	0.913	23.435	-0.160	-0.160	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)