FMO DATABASE

FMODB ID: ZY7GN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2365188.582658
FMO2-HF: Nuclear repulsion	2284730.20002
FMO2-HF: Total energy	-80458.382638
FMO2-MP2: Total energy	-80700.079322

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.
-13.899	-6.951	4.637	-4.982	-6.601	0.027

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 : 0.042 / q_NPA : 0.008

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	0.872	0.917	3.037	-4.722	-1.733	0.222	-1.402	-1.809	0.008
4	A	5	SER	0	-0.009	-0.002	2.275	-6.720	-4.900	4.078	-2.708	-3.189	0.011
5	A	6	ASP	-1	-0.816	-0.893	3.823	-1.309	-0.340	0.022	-0.315	-0.676	0.001
6	A	7	LEU	0	-0.005	0.011	5.734	-0.021	-0.021	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.043	0.024	6.267	-0.288	-0.288	0.000	0.000	0.000	0.000
8	A	9	ASN	0	-0.008	-0.014	6.507	-0.055	-0.055	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.020	0.006	9.323	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.006	0.008	11.059	0.003	0.003	0.000	0.000	0.000	0.000
11	A	12	TYR	0	-0.059	-0.051	11.476	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.891	-0.928	13.582	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.866	-0.932	15.426	0.096	0.096	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.041	-0.019	17.148	0.016	0.016	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.020	-0.013	18.829	0.001	0.001	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.758	0.859	18.246	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	18	TYR	0	-0.016	-0.002	16.311	0.025	0.025	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.837	-0.892	23.248	0.030	0.030	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.030	0.008	26.763	0.005	0.005	0.000	0.000	0.000	0.000
20	A	21	CYS	0	-0.019	-0.023	29.329	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.024	0.010	32.837	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.016	0.008	33.103	0.005	0.005	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.008	-0.004	34.132	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.054	-0.029	36.702	0.004	0.004	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.063	0.018	39.447	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.942	-0.971	40.380	0.039	0.039	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.016	0.005	40.194	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.882	0.958	40.838	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.031	0.020	36.913	0.005	0.005	0.000	0.000	0.000	0.000
30	A	31	TYR	0	0.008	-0.009	38.522	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.044	0.049	37.256	0.004	0.004	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.060	-0.028	30.942	0.003	0.003	0.000	0.000	0.000	0.000
33	A	41	SER	0	0.013	-0.006	25.925	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	42	THR	0	0.057	0.032	25.443	0.009	0.009	0.000	0.000	0.000	0.000
35	A	43	ILE	0	0.003	-0.005	25.378	0.015	0.015	0.000	0.000	0.000	0.000
36	A	44	PHE	0	0.044	0.020	21.435	0.006	0.006	0.000	0.000	0.000	0.000
37	A	45	GLU	-1	-0.843	-0.922	20.905	0.236	0.236	0.000	0.000	0.000	0.000
38	A	46	LEU	0	-0.093	-0.057	21.124	0.028	0.028	0.000	0.000	0.000	0.000
39	A	47	PHE	0	0.026	0.014	20.188	0.008	0.008	0.000	0.000	0.000	0.000
40	A	48	SER	0	0.015	0.006	16.533	0.012	0.012	0.000	0.000	0.000	0.000
41	A	49	ARG	1	0.832	0.900	16.716	-0.227	-0.227	0.000	0.000	0.000	0.000
42	A	50	PRO	0	0.012	0.020	17.250	0.048	0.048	0.000	0.000	0.000	0.000
43	A	51	ILE	0	-0.010	0.005	13.026	0.028	0.028	0.000	0.000	0.000	0.000
44	A	52	ILE	0	-0.007	-0.024	12.585	0.066	0.066	0.000	0.000	0.000	0.000
45	A	53	ASN	0	-0.034	-0.041	12.393	0.130	0.130	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.995	1.017	11.954	-0.170	-0.170	0.000	0.000	0.000	0.000
47	A	55	ILE	0	-0.026	-0.014	7.419	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	56	ALA	0	0.056	0.021	9.063	0.225	0.225	0.000	0.000	0.000	0.000
49	A	57	GLU	-1	-0.912	-0.938	10.557	0.549	0.549	0.000	0.000	0.000	0.000
50	A	58	LYS	1	0.823	0.899	7.029	-0.153	-0.153	0.000	0.000	0.000	0.000
51	A	59	HIS	0	-0.093	-0.069	2.957	-1.042	0.128	0.315	-0.557	-0.927	0.007
52	A	60	GLY	0	-0.032	-0.014	8.445	0.039	0.039	0.000	0.000	0.000	0.000
53	A	61	TYR	0	-0.071	-0.038	6.634	0.135	0.135	0.000	0.000	0.000	0.000
54	A	62	ILE	0	0.007	0.019	12.138	-0.064	-0.064	0.000	0.000	0.000	0.000
55	A	63	VAL	0	0.013	-0.003	13.985	0.058	0.058	0.000	0.000	0.000	0.000
56	A	64	GLU	-1	-0.776	-0.862	16.298	0.315	0.315	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.748	-0.825	19.281	0.321	0.321	0.000	0.000	0.000	0.000
58	A	66	PRO	0	0.012	0.013	21.627	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.788	0.865	23.513	-0.308	-0.308	0.000	0.000	0.000	0.000
60	A	68	GLN	0	0.021	0.019	27.806	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	69	GLN	0	-0.016	-0.004	28.226	0.009	0.009	0.000	0.000	0.000	0.000
62	A	70	ASN	0	-0.024	-0.021	27.802	0.007	0.007	0.000	0.000	0.000	0.000
63	A	71	HIS	0	-0.043	-0.028	25.430	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	72	TYR	0	-0.030	0.028	17.327	0.008	0.008	0.000	0.000	0.000	0.000
65	A	73	PRO	0	0.008	-0.010	17.602	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	74	ASP	-1	-0.777	-0.900	18.845	0.301	0.301	0.000	0.000	0.000	0.000
67	A	75	PHE	0	0.002	-0.017	15.870	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	76	THR	0	-0.010	0.015	15.878	0.042	0.042	0.000	0.000	0.000	0.000
69	A	77	LEU	0	0.002	-0.011	10.070	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	78	TYR	0	-0.013	-0.024	12.595	0.053	0.053	0.000	0.000	0.000	0.000
71	A	79	LYS	1	0.971	1.016	8.361	-1.617	-1.617	0.000	0.000	0.000	0.000
72	A	80	PRO	0	0.022	-0.006	13.527	-0.048	-0.048	0.000	0.000	0.000	0.000
73	A	81	SER	0	-0.002	0.007	15.482	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	82	GLU	-1	-0.865	-0.910	13.415	0.484	0.484	0.000	0.000	0.000	0.000
75	A	83	PRO	0	0.035	0.020	15.107	0.060	0.060	0.000	0.000	0.000	0.000
76	A	84	ASN	0	-0.021	-0.009	17.422	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	85	LYS	1	0.862	0.907	11.973	-0.537	-0.537	0.000	0.000	0.000	0.000
78	A	86	LYS	1	0.789	0.924	12.231	-0.331	-0.331	0.000	0.000	0.000	0.000
79	A	87	ILE	0	-0.033	-0.001	7.831	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	88	ALA	0	0.003	0.010	12.243	-0.074	-0.074	0.000	0.000	0.000	0.000
81	A	89	ILE	0	-0.017	-0.006	10.756	0.055	0.055	0.000	0.000	0.000	0.000
82	A	90	ASP	-1	-0.765	-0.873	14.635	0.241	0.241	0.000	0.000	0.000	0.000
83	A	91	ILE	0	-0.020	-0.005	16.536	0.013	0.013	0.000	0.000	0.000	0.000
84	A	92	LYS	1	0.842	0.916	18.611	-0.288	-0.288	0.000	0.000	0.000	0.000
85	A	93	ALA	0	0.031	0.005	20.116	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	94	THR	0	-0.032	-0.010	22.811	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	95	TYR	0	-0.003	-0.003	25.573	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	96	THR	0	-0.041	-0.015	26.661	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	97	ASN	0	-0.029	-0.032	29.267	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	98	LYS	1	0.858	0.921	32.462	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	99	GLU	-1	-0.798	-0.893	30.878	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	100	ASN	0	-0.027	0.015	27.264	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	101	GLU	-1	-0.770	-0.875	28.087	0.015	0.015	0.000	0.000	0.000	0.000
94	A	102	LYS	1	0.985	1.003	27.771	0.003	0.003	0.000	0.000	0.000	0.000
95	A	103	ILE	0	0.006	-0.026	23.263	0.005	0.005	0.000	0.000	0.000	0.000
96	A	104	LYS	1	0.902	0.977	24.733	-0.055	-0.055	0.000	0.000	0.000	0.000
97	A	105	PHE	0	0.006	0.015	20.897	0.005	0.005	0.000	0.000	0.000	0.000
98	A	106	THR	0	-0.003	-0.003	24.048	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.044	-0.032	19.489	0.020	0.020	0.000	0.000	0.000	0.000
100	A	108	GLY	0	0.060	0.046	22.934	0.006	0.006	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.044	0.010	24.331	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	110	TYR	0	0.007	0.013	25.967	0.013	0.013	0.000	0.000	0.000	0.000
103	A	111	THR	0	-0.015	-0.030	27.633	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	112	SER	0	0.029	0.009	27.931	0.001	0.001	0.000	0.000	0.000	0.000
105	A	113	PHE	0	0.048	0.030	22.274	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	114	ILE	0	0.063	0.052	23.725	0.008	0.008	0.000	0.000	0.000	0.000
107	A	115	ARG	1	0.884	0.966	25.247	-0.119	-0.119	0.000	0.000	0.000	0.000
108	A	116	ASN	0	-0.044	-0.018	28.475	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	117	ASN	0	0.003	-0.005	24.109	0.014	0.014	0.000	0.000	0.000	0.000
110	A	118	THR	0	0.046	0.020	25.373	0.014	0.014	0.000	0.000	0.000	0.000
111	A	119	LYS	1	0.852	0.915	27.871	-0.168	-0.168	0.000	0.000	0.000	0.000
112	A	120	ASN	0	0.027	-0.001	27.499	0.002	0.002	0.000	0.000	0.000	0.000
113	A	121	ILE	0	0.001	0.027	20.726	0.004	0.004	0.000	0.000	0.000	0.000
114	A	122	VAL	0	-0.039	-0.006	21.477	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	123	TYR	0	-0.047	-0.054	20.090	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	124	PRO	0	0.011	-0.012	22.304	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	125	PHE	0	0.078	0.024	20.074	0.033	0.033	0.000	0.000	0.000	0.000
118	A	126	ASP	-1	-0.870	-0.913	19.730	0.295	0.295	0.000	0.000	0.000	0.000
119	A	127	GLN	0	-0.045	-0.043	18.445	0.025	0.025	0.000	0.000	0.000	0.000
120	A	128	TYR	0	-0.050	-0.042	15.439	0.050	0.050	0.000	0.000	0.000	0.000
121	A	129	ILE	0	-0.007	0.013	10.272	-0.044	-0.044	0.000	0.000	0.000	0.000
122	A	130	ALA	0	0.012	0.006	10.352	0.035	0.035	0.000	0.000	0.000	0.000
123	A	131	HIS	0	0.055	0.038	12.325	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	132	TRP	0	-0.007	-0.027	6.111	0.270	0.270	0.000	0.000	0.000	0.000
125	A	133	ILE	0	-0.027	-0.003	12.815	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	134	ILE	0	-0.012	-0.005	12.299	0.028	0.028	0.000	0.000	0.000	0.000
127	A	135	GLY	0	0.017	0.008	15.094	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	136	TYR	0	-0.019	-0.020	17.703	-0.032	-0.032	0.000	0.000	0.000	0.000
129	A	137	VAL	0	-0.014	-0.018	20.402	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	138	TYR	0	0.012	0.020	23.134	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	139	THR	0	0.020	0.002	25.897	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	140	ARG	1	0.888	0.960	29.367	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	141	VAL	0	0.054	0.034	32.324	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	149	LYS	1	0.847	0.910	44.730	-0.027	-0.027	0.000	0.000	0.000	0.000
135	A	150	THR	0	-0.039	-0.020	42.711	0.001	0.001	0.000	0.000	0.000	0.000
136	A	151	TYR	0	0.029	0.020	41.273	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	152	ASN	0	0.035	-0.009	42.131	0.002	0.002	0.000	0.000	0.000	0.000
138	A	153	ILE	0	0.054	0.007	36.660	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	154	ASN	0	-0.020	-0.007	39.773	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	155	GLU	-1	-0.821	-0.896	41.957	0.023	0.023	0.000	0.000	0.000	0.000
141	A	156	LEU	0	-0.040	-0.007	34.795	0.000	0.000	0.000	0.000	0.000	0.000
142	A	157	ASN	0	-0.041	-0.027	37.817	0.000	0.000	0.000	0.000	0.000	0.000
143	A	158	GLU	-1	-0.888	-0.948	39.170	0.011	0.011	0.000	0.000	0.000	0.000
144	A	159	ILE	0	-0.073	-0.019	37.155	0.002	0.002	0.000	0.000	0.000	0.000
145	A	160	PRO	0	-0.019	-0.001	37.281	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	161	LYS	1	0.838	0.889	31.215	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	162	PRO	0	0.001	0.021	30.579	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	163	TYR	0	-0.084	-0.088	26.201	0.002	0.002	0.000	0.000	0.000	0.000
149	A	164	LYS	1	0.824	0.897	30.051	0.004	0.004	0.000	0.000	0.000	0.000
150	A	165	GLY	0	0.006	0.015	26.757	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	166	VAL	0	0.018	-0.015	21.740	0.009	0.009	0.000	0.000	0.000	0.000
152	A	167	LYS	1	0.906	0.977	20.011	0.015	0.015	0.000	0.000	0.000	0.000
153	A	168	VAL	0	0.066	0.027	15.130	0.018	0.018	0.000	0.000	0.000	0.000
154	A	169	PHE	0	0.010	0.033	13.580	-0.060	-0.060	0.000	0.000	0.000	0.000
155	A	170	LEU	0	0.020	0.028	8.133	0.053	0.053	0.000	0.000	0.000	0.000
156	A	171	GLN	0	-0.032	-0.011	10.720	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	172	ASP	-1	-0.800	-0.893	10.467	0.606	0.606	0.000	0.000	0.000	0.000
158	A	173	LYS	1	0.831	0.874	12.829	-0.390	-0.390	0.000	0.000	0.000	0.000
159	A	174	TRP	0	0.007	0.009	13.344	-0.053	-0.053	0.000	0.000	0.000	0.000
160	A	175	VAL	0	-0.011	0.031	12.836	-0.033	-0.033	0.000	0.000	0.000	0.000
161	A	176	ILE	0	-0.026	-0.007	15.953	-0.034	-0.034	0.000	0.000	0.000	0.000
162	A	177	ALA	0	0.010	-0.020	18.515	0.021	0.021	0.000	0.000	0.000	0.000
163	A	178	GLY	0	-0.030	-0.022	21.566	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	179	ASP	-1	-0.857	-0.913	25.008	0.047	0.047	0.000	0.000	0.000	0.000
165	A	180	LEU	0	0.048	0.016	28.735	0.006	0.006	0.000	0.000	0.000	0.000
166	A	181	ALA	0	-0.085	-0.021	29.885	0.000	0.000	0.000	0.000	0.000	0.000
167	A	182	GLY	0	0.066	0.027	30.725	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	183	SER	0	-0.037	-0.028	32.991	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	184	GLY	0	0.007	-0.006	32.597	0.005	0.005	0.000	0.000	0.000	0.000
170	A	185	ASN	0	-0.027	0.002	27.132	0.000	0.000	0.000	0.000	0.000	0.000
171	A	186	THR	0	0.042	0.019	29.979	0.003	0.003	0.000	0.000	0.000	0.000
172	A	187	THR	0	-0.006	-0.021	30.880	0.000	0.000	0.000	0.000	0.000	0.000
173	A	188	ASN	0	-0.038	-0.020	27.028	0.019	0.019	0.000	0.000	0.000	0.000
174	A	189	ILE	0	0.010	0.023	24.098	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	190	GLY	0	-0.002	0.019	25.071	0.013	0.013	0.000	0.000	0.000	0.000
176	A	191	SER	0	-0.014	-0.009	21.379	0.002	0.002	0.000	0.000	0.000	0.000
177	A	192	ILE	0	0.031	0.039	20.383	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	193	HIS	0	0.003	-0.036	23.929	0.009	0.009	0.000	0.000	0.000	0.000
179	A	194	ALA	0	-0.008	0.001	22.310	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	195	HIS	0	-0.022	-0.023	23.531	0.005	0.005	0.000	0.000	0.000	0.000
181	A	196	TYR	0	0.009	-0.014	16.595	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	197	LYS	1	0.803	0.869	16.392	0.222	0.222	0.000	0.000	0.000	0.000
183	A	198	ASP	-1	-0.813	-0.904	18.800	-0.084	-0.084	0.000	0.000	0.000	0.000
184	A	199	PHE	0	0.022	-0.005	16.885	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	200	VAL	0	0.010	0.009	13.588	0.020	0.020	0.000	0.000	0.000	0.000
186	A	201	GLU	-1	-0.859	-0.903	12.839	-0.334	-0.334	0.000	0.000	0.000	0.000
187	A	202	GLY	0	-0.040	-0.017	14.642	-0.030	-0.030	0.000	0.000	0.000	0.000
188	A	203	LYS	1	0.855	0.888	15.167	0.228	0.228	0.000	0.000	0.000	0.000
189	A	204	GLY	0	0.066	0.050	18.781	0.016	0.016	0.000	0.000	0.000	0.000
190	A	205	ILE	0	-0.096	-0.052	20.210	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	206	PHE	0	-0.030	0.006	20.504	0.002	0.002	0.000	0.000	0.000	0.000
192	A	207	ASP	-1	-0.876	-0.941	20.223	-0.045	-0.045	0.000	0.000	0.000	0.000
193	A	208	SER	0	-0.089	-0.070	18.106	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	209	GLU	-1	-0.935	-0.977	15.228	0.335	0.335	0.000	0.000	0.000	0.000
195	A	210	ASP	-1	-0.884	-0.941	18.473	0.112	0.112	0.000	0.000	0.000	0.000
196	A	211	GLU	-1	-0.842	-0.920	21.703	0.023	0.023	0.000	0.000	0.000	0.000
197	A	212	PHE	0	-0.043	-0.004	19.641	0.012	0.012	0.000	0.000	0.000	0.000
198	A	213	LEU	0	-0.054	-0.051	20.484	0.005	0.005	0.000	0.000	0.000	0.000
199	A	214	ASP	-1	-0.989	-0.979	23.686	0.066	0.066	0.000	0.000	0.000	0.000
200	A	215	TYR	0	0.030	0.000	26.154	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	216	TRP	0	-0.049	-0.016	24.275	0.003	0.003	0.000	0.000	0.000	0.000
202	A	217	ARG	1	0.861	0.932	23.975	-0.159	-0.159	0.000	0.000	0.000	0.000

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