FMO DATABASE

FMODB ID: 3J69L

Calculation Name: 1ZYM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZYM

Chain ID: A

ChEMBL ID:

UniProt ID: P08839

Base Structure: X-ray

Registration Date: 2023-09-24

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	247
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2888788.673675
FMO2-HF: Nuclear repulsion	2794957.611332
FMO2-HF: Total energy	-93831.062343
FMO2-MP2: Total energy	-94107.979495

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:3:SER)

Summations of interaction energy for fragment #1(A:3: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.
-4.097	1.374	1.088	-3.136	-3.426	0.005

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.001

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	5	ILE	0	-0.018	-0.013	3.826	-2.587	1.353	-0.038	-2.342	-1.562	0.009
4	A	6	LEU	0	-0.040	-0.011	7.080	-0.041	-0.041	0.000	0.000	0.000	0.000
5	A	7	ALA	0	-0.029	-0.002	9.296	0.224	0.224	0.000	0.000	0.000	0.000
6	A	8	SER	0	-0.049	-0.050	11.822	0.100	0.100	0.000	0.000	0.000	0.000
7	A	9	PRO	0	0.055	0.024	12.269	-0.148	-0.148	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.043	0.032	13.206	0.086	0.086	0.000	0.000	0.000	0.000
9	A	11	ILE	0	-0.043	-0.023	12.075	-0.128	-0.128	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.000	0.010	12.683	0.091	0.091	0.000	0.000	0.000	0.000
11	A	13	PHE	0	-0.006	-0.010	13.481	-0.053	-0.053	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.041	0.019	15.192	0.040	0.040	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.870	0.932	15.005	0.086	0.086	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.036	0.035	12.564	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.009	0.007	14.479	0.045	0.045	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.042	-0.036	12.746	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.031	0.009	15.599	0.016	0.016	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.881	0.953	16.349	-0.085	-0.085	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.741	-0.852	19.244	0.096	0.096	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.904	-0.940	21.041	0.085	0.085	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.946	-0.968	22.680	0.140	0.140	0.000	0.000	0.000	0.000
22	A	24	ILE	0	0.001	-0.012	23.918	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.006	0.007	26.886	0.006	0.006	0.000	0.000	0.000	0.000
24	A	26	ILE	0	-0.024	0.006	28.665	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.817	-0.894	32.028	0.066	0.066	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.959	0.960	31.158	-0.093	-0.093	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.757	0.864	37.121	-0.064	-0.064	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.861	0.947	40.518	-0.053	-0.053	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.017	-0.013	42.904	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	32	SER	0	-0.048	-0.047	45.268	0.000	0.000	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.055	0.005	48.860	0.000	0.000	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.946	-0.944	51.219	0.030	0.030	0.000	0.000	0.000	0.000
33	A	35	GLN	0	0.009	-0.020	44.324	0.000	0.000	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.005	0.015	47.049	0.000	0.000	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.844	-0.915	47.112	0.028	0.028	0.000	0.000	0.000	0.000
36	A	38	GLN	0	-0.036	-0.017	45.759	0.001	0.001	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.749	-0.854	40.980	0.047	0.047	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.005	0.003	42.561	0.001	0.001	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.916	-0.953	44.034	0.025	0.025	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.737	0.827	36.797	-0.050	-0.050	0.000	0.000	0.000	0.000
41	A	43	PHE	0	0.059	0.014	37.790	0.000	0.000	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.019	0.026	39.461	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.004	0.004	41.200	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	46	GLY	0	-0.053	-0.043	37.107	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.869	0.898	36.404	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.013	0.009	37.490	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.851	0.938	36.074	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.006	0.003	32.753	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	51	SER	0	0.019	-0.006	33.436	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.052	0.018	35.762	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	53	GLN	0	-0.091	-0.044	30.814	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.030	0.004	29.655	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.794	-0.894	32.551	0.000	0.000	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.125	-0.042	32.992	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.053	-0.032	27.746	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.858	0.933	30.768	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	59	THR	0	0.092	0.026	32.436	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.811	0.922	29.481	0.017	0.017	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.022	-0.013	28.586	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.016	0.009	29.522	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.967	-0.979	32.691	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.133	-0.043	26.636	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	65	PHE	0	-0.056	-0.059	23.468	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.032	0.028	29.234	0.001	0.001	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.927	-0.982	32.258	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.972	-0.974	29.742	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.955	0.964	23.828	0.020	0.020	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.921	-0.955	29.934	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.026	-0.004	32.824	0.004	0.004	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.051	-0.020	26.841	0.004	0.004	0.000	0.000	0.000	0.000
71	A	73	PHE	0	-0.035	-0.033	26.615	0.006	0.006	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.825	-0.890	31.689	0.011	0.011	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.016	-0.001	33.945	0.002	0.002	0.000	0.000	0.000	0.000
74	A	76	HIS	0	-0.032	-0.022	26.442	0.005	0.005	0.000	0.000	0.000	0.000
75	A	77	ILE	0	0.005	-0.001	32.118	0.004	0.004	0.000	0.000	0.000	0.000
76	A	78	MET	0	-0.039	-0.025	35.259	0.003	0.003	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.016	0.029	32.056	0.002	0.002	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.046	-0.027	33.416	0.003	0.003	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.957	-0.977	35.487	0.021	0.021	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.813	-0.894	38.424	0.031	0.031	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.960	-0.996	40.197	0.022	0.022	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.953	-0.971	42.173	0.034	0.034	0.000	0.000	0.000	0.000
83	A	85	LEU	0	0.002	0.001	35.981	0.003	0.003	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.863	-0.913	39.974	0.030	0.030	0.000	0.000	0.000	0.000
85	A	87	GLN	0	-0.022	-0.015	41.949	0.000	0.000	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.917	-0.964	39.990	0.050	0.050	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.056	-0.019	36.777	0.002	0.002	0.000	0.000	0.000	0.000
88	A	90	ILE	0	0.019	-0.006	40.620	0.001	0.001	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.008	0.033	43.975	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.027	0.012	39.316	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.058	-0.005	41.364	0.000	0.000	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.853	0.898	44.341	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.902	-0.949	46.822	0.036	0.036	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.703	0.848	39.977	-0.057	-0.057	0.000	0.000	0.000	0.000
95	A	97	HIS	0	-0.015	-0.006	44.644	0.001	0.001	0.000	0.000	0.000	0.000
96	A	98	MET	0	-0.034	0.001	37.884	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	THR	0	0.060	0.027	37.392	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.048	0.024	38.866	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.829	-0.911	33.695	0.064	0.064	0.000	0.000	0.000	0.000
100	A	102	ALA	0	0.018	-0.007	33.884	0.005	0.005	0.000	0.000	0.000	0.000
101	A	103	ALA	0	-0.050	-0.014	35.612	0.003	0.003	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.056	0.002	35.056	0.001	0.001	0.000	0.000	0.000	0.000
103	A	105	HIS	0	-0.070	-0.035	28.477	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.822	-0.898	32.436	0.067	0.067	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.054	0.030	34.401	0.003	0.003	0.000	0.000	0.000	0.000
106	A	108	ILE	0	0.022	0.015	29.909	0.001	0.001	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.818	-0.886	27.705	0.125	0.125	0.000	0.000	0.000	0.000
108	A	110	GLY	0	-0.005	0.012	30.790	0.005	0.005	0.000	0.000	0.000	0.000
109	A	111	GLN	0	-0.005	-0.011	32.995	0.000	0.000	0.000	0.000	0.000	0.000
110	A	112	ALA	0	-0.039	-0.017	27.383	0.000	0.000	0.000	0.000	0.000	0.000
111	A	113	SER	0	-0.052	-0.062	28.332	0.002	0.002	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.006	0.013	29.356	0.001	0.001	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.057	-0.026	29.240	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.830	-0.900	24.023	0.152	0.152	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-1.000	-0.981	27.100	0.078	0.078	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.048	-0.016	29.364	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.873	-0.937	23.409	0.159	0.159	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.903	-0.953	25.929	0.065	0.065	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.878	-0.951	20.991	0.151	0.151	0.000	0.000	0.000	0.000
120	A	122	TYR	0	0.031	0.012	23.660	0.004	0.004	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.036	-0.021	26.013	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.842	0.914	20.772	-0.160	-0.160	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-1.015	-0.999	22.155	0.073	0.073	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.902	0.943	23.706	-0.053	-0.053	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.044	0.032	25.331	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.018	-0.001	21.333	0.006	0.006	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.844	-0.922	23.392	0.059	0.059	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.062	-0.034	25.482	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.764	0.827	23.880	-0.140	-0.140	0.000	0.000	0.000	0.000
130	A	132	ASP	-1	-0.893	-0.899	23.117	0.063	0.063	0.000	0.000	0.000	0.000
131	A	133	ILE	0	-0.004	0.000	25.024	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.038	0.017	28.488	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.843	0.908	20.813	-0.118	-0.118	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.878	0.947	26.023	-0.036	-0.036	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.055	0.036	28.732	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.014	0.010	29.026	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	139	ARG	1	0.800	0.887	22.517	-0.094	-0.094	0.000	0.000	0.000	0.000
138	A	140	ASN	0	0.000	-0.020	30.154	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.062	-0.018	33.309	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.061	-0.045	30.833	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	143	GLY	0	-0.052	-0.007	33.880	0.000	0.000	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.045	-0.009	27.842	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.890	0.946	28.304	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.048	-0.027	27.166	0.004	0.004	0.000	0.000	0.000	0.000
145	A	147	ILE	0	0.040	0.006	22.163	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.821	-0.872	25.360	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.019	0.009	20.333	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	150	SER	0	0.007	-0.025	24.334	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.081	-0.039	25.858	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	152	ILE	0	-0.029	0.005	20.938	0.001	0.001	0.000	0.000	0.000	0.000
151	A	153	GLN	0	0.008	0.004	24.644	0.006	0.006	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.837	-0.921	21.577	-0.093	-0.093	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.909	-0.964	20.677	-0.169	-0.169	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.057	-0.035	17.115	0.000	0.000	0.000	0.000	0.000	0.000
155	A	157	ILE	0	-0.024	0.006	11.146	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	158	LEU	0	0.021	0.008	13.390	0.015	0.015	0.000	0.000	0.000	0.000
157	A	159	VAL	0	0.009	0.003	9.718	-0.065	-0.065	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.000	-0.014	11.385	0.062	0.062	0.000	0.000	0.000	0.000
159	A	161	ALA	0	0.061	0.039	10.744	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.849	-0.954	11.124	0.291	0.291	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.062	-0.017	13.549	-0.045	-0.045	0.000	0.000	0.000	0.000
162	A	164	THR	0	-0.010	-0.021	16.635	0.006	0.006	0.000	0.000	0.000	0.000
163	A	165	PRO	0	0.044	0.003	20.027	-0.020	-0.020	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.045	-0.032	23.090	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.848	-0.923	19.160	0.045	0.045	0.000	0.000	0.000	0.000
166	A	168	THR	0	-0.028	-0.036	18.827	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.003	0.021	21.557	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	170	GLN	0	-0.003	-0.007	24.748	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	171	LEU	0	0.003	0.015	18.517	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	172	ASN	0	-0.008	-0.004	23.098	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	173	LEU	0	0.033	-0.003	21.697	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	174	LYS	1	0.930	0.972	21.990	0.109	0.109	0.000	0.000	0.000	0.000
173	A	175	LYS	1	0.848	0.925	22.413	0.094	0.094	0.000	0.000	0.000	0.000
174	A	176	VAL	0	-0.015	0.041	17.572	0.001	0.001	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.004	-0.019	16.050	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.039	0.015	13.347	-0.072	-0.072	0.000	0.000	0.000	0.000
177	A	179	PHE	0	-0.051	-0.031	12.106	0.065	0.065	0.000	0.000	0.000	0.000
178	A	180	ILE	0	-0.012	-0.017	6.122	-0.252	-0.252	0.000	0.000	0.000	0.000
179	A	181	THR	0	-0.010	-0.021	8.218	0.082	0.082	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.807	-0.884	6.838	0.475	0.475	0.000	0.000	0.000	0.000
181	A	183	ALA	0	-0.029	-0.013	7.942	0.244	0.244	0.000	0.000	0.000	0.000
182	A	184	GLY	0	0.058	0.056	10.014	0.131	0.131	0.000	0.000	0.000	0.000
183	A	185	GLY	0	-0.033	-0.033	10.116	0.078	0.078	0.000	0.000	0.000	0.000
184	A	186	ARG	1	0.931	0.982	11.857	0.199	0.199	0.000	0.000	0.000	0.000
185	A	187	THR	0	0.019	-0.018	13.503	-0.052	-0.052	0.000	0.000	0.000	0.000
186	A	188	SER	0	0.067	0.051	13.471	-0.027	-0.027	0.000	0.000	0.000	0.000
187	A	189	HIS	0	0.092	0.016	16.087	-0.041	-0.041	0.000	0.000	0.000	0.000
188	A	190	THR	0	0.074	0.043	13.021	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	191	SER	0	-0.015	-0.024	13.514	-0.058	-0.058	0.000	0.000	0.000	0.000
190	A	192	ILE	0	-0.029	-0.015	14.970	-0.047	-0.047	0.000	0.000	0.000	0.000
191	A	193	MET	0	0.017	0.043	17.837	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	ALA	0	-0.051	-0.019	15.189	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	195	ARG	1	0.840	0.908	15.641	0.141	0.141	0.000	0.000	0.000	0.000
194	A	196	SER	0	-0.049	-0.025	18.475	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.012	-0.010	19.651	0.008	0.008	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.979	-0.978	19.199	-0.207	-0.207	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.041	0.003	16.344	-0.031	-0.031	0.000	0.000	0.000	0.000
198	A	200	PRO	0	0.024	0.021	11.844	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	201	ALA	0	0.004	-0.011	10.757	0.074	0.074	0.000	0.000	0.000	0.000
200	A	202	ILE	0	-0.059	-0.002	4.113	-0.026	0.072	-0.001	-0.024	-0.073	0.000
201	A	203	VAL	0	0.008	-0.010	7.549	0.088	0.088	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.037	0.035	6.172	-0.050	-0.050	0.000	0.000	0.000	0.000
203	A	205	THR	0	-0.102	-0.063	2.210	0.548	1.191	1.112	-0.531	-1.224	-0.003
204	A	206	GLY	0	0.042	0.038	3.209	-0.462	-0.195	0.011	-0.034	-0.245	0.000
205	A	207	SER	0	0.020	-0.017	5.149	-0.625	-0.625	0.000	0.000	0.000	0.000
206	A	208	VAL	0	0.090	0.060	4.697	-0.150	-0.082	-0.001	-0.003	-0.064	0.000
207	A	209	THR	0	-0.088	-0.073	7.090	-0.033	-0.033	0.000	0.000	0.000	0.000
208	A	210	SER	0	-0.097	-0.050	9.271	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	211	GLN	0	-0.065	-0.036	5.120	0.035	0.035	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.023	-0.004	8.274	-0.039	-0.039	0.000	0.000	0.000	0.000
211	A	213	LYS	1	0.794	0.892	11.045	-0.152	-0.152	0.000	0.000	0.000	0.000
212	A	214	ASN	0	0.001	-0.027	14.595	-0.039	-0.039	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.892	-0.935	16.885	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.778	-0.846	13.480	0.060	0.060	0.000	0.000	0.000	0.000
215	A	217	TYR	0	-0.030	-0.025	14.659	-0.047	-0.047	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.024	-0.024	8.981	0.028	0.028	0.000	0.000	0.000	0.000
217	A	219	ILE	0	0.006	0.001	10.787	0.018	0.018	0.000	0.000	0.000	0.000
218	A	220	LEU	0	-0.034	-0.007	7.961	-0.200	-0.200	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.733	-0.879	7.305	-1.029	-1.029	0.000	0.000	0.000	0.000
220	A	222	ALA	0	0.013	-0.005	7.722	0.149	0.149	0.000	0.000	0.000	0.000
221	A	223	VAL	0	-0.033	0.011	9.329	0.221	0.221	0.000	0.000	0.000	0.000
222	A	224	ASN	0	-0.077	-0.061	8.693	0.169	0.169	0.000	0.000	0.000	0.000
223	A	225	ASN	0	-0.095	-0.051	4.864	-0.377	-0.377	0.000	0.000	0.000	0.000
224	A	226	GLN	0	0.035	0.016	3.499	-1.983	-1.754	0.004	-0.152	-0.081	-0.001
225	A	227	VAL	0	0.046	0.020	3.704	0.219	0.445	0.001	-0.050	-0.177	0.000
226	A	228	TYR	0	-0.062	-0.033	5.409	0.857	0.857	0.000	0.000	0.000	0.000
227	A	229	VAL	0	0.030	0.005	7.752	-0.029	-0.029	0.000	0.000	0.000	0.000
228	A	230	ASN	0	-0.077	-0.040	10.250	0.029	0.029	0.000	0.000	0.000	0.000
229	A	231	PRO	0	0.014	0.015	12.546	0.041	0.041	0.000	0.000	0.000	0.000
230	A	232	THR	0	0.042	0.004	14.212	0.023	0.023	0.000	0.000	0.000	0.000
231	A	233	ASN	0	-0.030	-0.021	17.192	-0.031	-0.031	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.740	-0.857	17.497	-0.156	-0.156	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.032	-0.008	12.217	-0.025	-0.025	0.000	0.000	0.000	0.000
234	A	236	ILE	0	-0.012	0.006	15.210	-0.050	-0.050	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.844	-0.936	16.788	-0.172	-0.172	0.000	0.000	0.000	0.000
236	A	238	LYS	1	0.811	0.922	14.747	0.230	0.230	0.000	0.000	0.000	0.000
237	A	239	MET	0	0.031	0.000	10.758	0.039	0.039	0.000	0.000	0.000	0.000
238	A	240	ARG	1	0.861	0.884	15.464	0.179	0.179	0.000	0.000	0.000	0.000
239	A	241	ALA	0	-0.006	0.028	18.593	0.013	0.013	0.000	0.000	0.000	0.000
240	A	242	VAL	0	-0.030	-0.001	16.995	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	243	GLN	0	-0.037	-0.004	11.838	0.037	0.037	0.000	0.000	0.000	0.000
242	A	244	GLU	-1	-0.920	-0.977	16.519	-0.282	-0.282	0.000	0.000	0.000	0.000
243	A	245	GLN	0	-0.016	-0.006	17.802	0.021	0.021	0.000	0.000	0.000	0.000
244	A	246	VAL	0	-0.033	-0.017	16.662	0.017	0.017	0.000	0.000	0.000	0.000
245	A	247	ALA	0	-0.045	-0.020	19.799	0.010	0.010	0.000	0.000	0.000	0.000
246	A	248	SER	0	-0.082	-0.054	22.205	0.019	0.019	0.000	0.000	0.000	0.000
247	A	249	GLU	-1	-0.951	-0.944	22.389	-0.182	-0.182	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)