FMO DATABASE

FMODB ID: 2JZMR

Calculation Name: 4Y98-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Y98

Chain ID: A

ChEMBL ID:

UniProt ID: G2IN91

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2616050.191139
FMO2-HF: Nuclear repulsion	2529736.218265
FMO2-HF: Total energy	-86313.972874
FMO2-MP2: Total energy	-86565.901089

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:ASP)

Summations of interaction energy for fragment #1(A:3:ASP)

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.
45.257	48.291	18.178	-11.704	-9.508	0.112

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.857 / q_NPA : -0.930

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	GLN	0	-0.008	-0.006	2.954	-13.995	-9.589	0.251	-2.267	-2.391	0.011
4	A	6	ASP	-1	-0.919	-0.944	4.689	24.147	24.251	-0.001	-0.018	-0.084	0.000
5	A	7	GLN	0	0.016	0.053	6.155	-6.437	-6.437	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.011	-0.004	8.736	-0.750	-0.750	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.011	0.003	11.029	-0.183	-0.183	0.000	0.000	0.000	0.000
8	A	10	PHE	0	0.021	0.011	13.185	-0.950	-0.950	0.000	0.000	0.000	0.000
9	A	11	ILE	0	0.000	-0.010	12.676	0.242	0.242	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.014	-0.002	17.115	-1.004	-1.004	0.000	0.000	0.000	0.000
11	A	13	GLY	0	-0.005	-0.007	19.995	0.338	0.338	0.000	0.000	0.000	0.000
12	A	14	GLY	0	-0.016	-0.003	18.264	0.334	0.334	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.023	0.020	18.840	0.549	0.549	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.023	-0.022	20.892	-0.779	-0.779	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.035	0.026	20.101	0.660	0.660	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.056	0.019	17.280	0.738	0.738	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.032	0.039	15.906	1.440	1.440	0.000	0.000	0.000	0.000
18	A	20	PHE	0	-0.009	-0.003	15.676	1.341	1.341	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.017	0.011	14.761	0.942	0.942	0.000	0.000	0.000	0.000
20	A	22	GLN	0	-0.010	-0.017	11.514	2.630	2.630	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.005	0.009	10.875	2.624	2.624	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.861	0.923	11.659	-21.236	-21.236	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.048	-0.031	7.331	2.160	2.160	0.000	0.000	0.000	0.000
24	A	26	PHE	0	0.008	-0.010	6.352	5.100	5.100	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.036	0.020	7.004	3.602	3.602	0.000	0.000	0.000	0.000
26	A	28	GLN	0	-0.058	-0.041	8.010	-1.733	-1.733	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.022	0.003	2.778	-0.036	1.807	0.468	-0.993	-1.319	0.012
28	A	30	GLY	0	-0.010	-0.014	3.173	7.065	8.094	0.089	-0.742	-0.376	-0.006
29	A	31	ALA	0	-0.030	-0.009	5.915	-3.726	-3.726	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.859	0.930	8.254	-25.911	-25.911	0.000	0.000	0.000	0.000
31	A	33	ILE	0	-0.022	-0.011	10.708	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.026	0.007	13.977	-1.346	-1.346	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.027	-0.006	17.537	0.290	0.290	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.050	0.034	19.262	-0.797	-0.797	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.806	-0.936	22.010	13.479	13.479	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.031	0.030	24.619	-0.254	-0.254	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.813	0.900	24.465	-12.906	-12.906	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.049	0.022	27.352	0.414	0.414	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.820	-0.921	27.929	11.162	11.162	0.000	0.000	0.000	0.000
40	A	42	ALA	0	-0.043	-0.018	25.310	0.249	0.249	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.014	-0.006	23.200	0.711	0.711	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.943	-0.963	23.326	11.445	11.445	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.801	0.886	23.207	-13.293	-13.293	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.020	-0.017	19.966	0.454	0.454	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.010	0.001	19.198	0.931	0.931	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.085	0.051	19.281	0.619	0.619	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.890	-0.929	19.472	14.670	14.670	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.042	-0.022	14.091	0.869	0.869	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.894	-0.948	15.642	15.898	15.898	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.051	-0.023	17.668	0.034	0.034	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.090	-0.049	14.099	-0.108	-0.108	0.000	0.000	0.000	0.000
52	A	54	GLY	0	-0.030	-0.014	13.555	1.470	1.470	0.000	0.000	0.000	0.000
53	A	55	ILE	0	-0.071	-0.010	10.908	1.074	1.074	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.035	-0.022	12.685	-1.193	-1.193	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.009	-0.001	13.792	1.434	1.434	0.000	0.000	0.000	0.000
56	A	58	HIS	0	0.002	-0.008	16.299	-0.617	-0.617	0.000	0.000	0.000	0.000
57	A	59	GLY	0	-0.015	-0.019	19.299	0.749	0.749	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.034	-0.006	22.072	-0.512	-0.512	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.007	-0.011	24.664	0.199	0.199	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.020	-0.019	24.518	-0.270	-0.270	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.852	-0.924	27.098	10.753	10.753	0.000	0.000	0.000	0.000
62	A	64	ILE	0	-0.014	-0.006	24.416	-0.154	-0.154	0.000	0.000	0.000	0.000
63	A	65	MET	0	-0.026	-0.005	27.795	-0.066	-0.066	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.820	-0.913	31.253	9.522	9.522	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.912	0.931	30.663	-9.556	-9.556	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.843	-0.889	30.831	9.228	9.228	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.028	-0.006	30.271	0.145	0.145	0.000	0.000	0.000	0.000
68	A	70	TYR	0	0.001	0.008	22.745	0.667	0.667	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.018	-0.010	26.475	0.467	0.467	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.829	0.890	27.460	-9.504	-9.504	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.046	0.025	24.581	0.184	0.184	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.032	-0.019	22.875	0.623	0.623	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.834	-0.900	23.040	11.845	11.845	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.875	-0.926	24.361	12.632	12.632	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.008	-0.011	18.350	0.399	0.399	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.885	-0.928	19.885	14.033	14.033	0.000	0.000	0.000	0.000
77	A	79	ALA	0	-0.065	-0.027	21.355	-0.027	-0.027	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.057	-0.019	19.489	-0.100	-0.100	0.000	0.000	0.000	0.000
79	A	81	PHE	0	-0.035	-0.037	15.706	0.538	0.538	0.000	0.000	0.000	0.000
80	A	82	GLY	0	-0.014	0.004	16.528	0.730	0.730	0.000	0.000	0.000	0.000
81	A	83	GLN	0	-0.013	0.002	12.098	-0.491	-0.491	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.054	0.030	17.913	0.083	0.083	0.000	0.000	0.000	0.000
83	A	85	PRO	0	-0.034	-0.022	15.275	0.797	0.797	0.000	0.000	0.000	0.000
84	A	86	THR	0	0.018	-0.001	10.258	-0.979	-0.979	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.026	-0.008	9.020	0.991	0.991	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.002	0.012	12.830	-1.089	-1.089	0.000	0.000	0.000	0.000
87	A	89	SER	0	0.003	-0.020	14.435	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	90	ASN	0	0.003	0.000	16.444	-1.410	-1.410	0.000	0.000	0.000	0.000
89	A	91	THR	0	0.022	0.000	17.332	0.061	0.061	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.013	0.010	20.001	-0.484	-0.484	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.004	-0.009	23.390	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.034	0.002	26.305	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	95	ASN	0	0.024	-0.006	29.692	-0.119	-0.119	0.000	0.000	0.000	0.000
94	A	96	SER	0	0.030	0.021	32.331	-0.042	-0.042	0.000	0.000	0.000	0.000
95	A	97	PHE	0	-0.017	-0.002	31.773	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.031	0.009	37.212	-0.205	-0.205	0.000	0.000	0.000	0.000
97	A	99	PRO	0	-0.039	-0.019	40.413	0.121	0.121	0.000	0.000	0.000	0.000
98	A	100	ILE	0	0.060	0.046	39.569	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.853	-0.921	42.104	7.139	7.139	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.786	0.875	44.759	-6.980	-6.980	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.065	-0.023	40.150	0.072	0.072	0.000	0.000	0.000	0.000
102	A	104	THR	0	-0.025	-0.037	42.729	-0.143	-0.143	0.000	0.000	0.000	0.000
103	A	105	TYR	0	0.010	-0.015	42.094	0.144	0.144	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.855	-0.917	40.922	7.737	7.737	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.852	-0.895	38.592	8.320	8.320	0.000	0.000	0.000	0.000
106	A	108	PHE	0	-0.027	-0.030	37.111	0.356	0.356	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.888	-0.949	36.387	8.547	8.547	0.000	0.000	0.000	0.000
108	A	110	TRP	0	-0.007	0.000	32.974	0.299	0.299	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.035	-0.010	32.224	0.428	0.428	0.000	0.000	0.000	0.000
110	A	112	ILE	0	0.005	-0.007	31.649	0.461	0.461	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.054	0.040	32.069	0.238	0.238	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.003	-0.010	27.144	0.344	0.344	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.124	-0.088	27.145	0.888	0.888	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.005	0.004	27.405	0.299	0.299	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.026	-0.021	28.680	0.156	0.156	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.039	0.030	27.431	0.102	0.102	0.000	0.000	0.000	0.000
117	A	119	VAL	0	0.017	0.016	23.014	0.344	0.344	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.012	-0.009	25.049	0.260	0.260	0.000	0.000	0.000	0.000
119	A	121	ASN	0	-0.032	-0.013	27.397	-0.166	-0.166	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.068	0.039	23.692	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	123	MET	0	-0.049	-0.011	20.747	0.604	0.604	0.000	0.000	0.000	0.000
122	A	124	VAL	0	-0.027	-0.023	23.921	0.038	0.038	0.000	0.000	0.000	0.000
123	A	125	THR	0	-0.052	-0.024	24.684	-0.301	-0.301	0.000	0.000	0.000	0.000
124	A	126	PHE	0	0.049	0.005	20.418	0.046	0.046	0.000	0.000	0.000	0.000
125	A	127	VAL	0	-0.004	0.013	21.288	0.383	0.383	0.000	0.000	0.000	0.000
126	A	128	PRO	0	-0.024	-0.011	22.361	0.192	0.192	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.786	0.863	21.821	-12.650	-12.650	0.000	0.000	0.000	0.000
128	A	130	MET	0	-0.001	0.001	15.612	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	131	ILE	0	-0.023	0.006	18.930	0.294	0.294	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.040	-0.021	21.225	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	133	SER	0	-0.046	-0.026	17.242	0.062	0.062	0.000	0.000	0.000	0.000
132	A	134	GLY	0	-0.007	-0.004	18.273	0.087	0.087	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.807	0.897	12.209	-18.345	-18.345	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.008	-0.004	11.404	-0.362	-0.362	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.033	0.017	11.959	0.605	0.605	0.000	0.000	0.000	0.000
136	A	138	HIS	0	-0.043	-0.022	10.857	0.778	0.778	0.000	0.000	0.000	0.000
137	A	139	ILE	0	0.007	0.003	12.882	-0.474	-0.474	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.016	0.006	12.823	-0.037	-0.037	0.000	0.000	0.000	0.000
139	A	141	THR	0	0.025	-0.014	16.003	-0.961	-0.961	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.025	-0.003	17.205	0.288	0.288	0.000	0.000	0.000	0.000
141	A	143	SER	0	0.047	0.019	19.710	-0.921	-0.921	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.012	-0.035	23.132	-0.167	-0.167	0.000	0.000	0.000	0.000
143	A	145	LEU	0	0.049	0.021	25.048	-0.059	-0.059	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.017	0.011	26.598	-0.357	-0.357	0.000	0.000	0.000	0.000
145	A	147	GLY	0	-0.027	-0.018	27.787	-0.358	-0.358	0.000	0.000	0.000	0.000
146	A	148	PHE	0	0.007	-0.011	24.242	-0.127	-0.127	0.000	0.000	0.000	0.000
147	A	149	MET	0	-0.064	-0.032	29.791	-0.372	-0.372	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.037	0.032	32.929	0.079	0.079	0.000	0.000	0.000	0.000
149	A	151	SER	0	-0.004	-0.013	34.700	-0.199	-0.199	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.027	-0.004	36.979	-0.032	-0.032	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.002	0.001	37.890	-0.166	-0.166	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.078	0.037	33.446	0.067	0.067	0.000	0.000	0.000	0.000
153	A	155	GLY	0	0.021	0.042	34.337	0.284	0.284	0.000	0.000	0.000	0.000
154	A	156	PRO	0	0.046	0.017	35.230	0.217	0.217	0.000	0.000	0.000	0.000
155	A	157	TYR	0	0.039	0.019	26.316	0.322	0.322	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.034	-0.040	30.621	0.347	0.347	0.000	0.000	0.000	0.000
157	A	159	ALA	0	0.015	0.010	31.139	0.252	0.252	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.009	0.007	30.288	0.140	0.140	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.863	0.944	23.775	-12.973	-12.973	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.046	0.032	27.032	0.474	0.474	0.000	0.000	0.000	0.000
161	A	163	ALA	0	-0.033	-0.009	28.608	0.202	0.202	0.000	0.000	0.000	0.000
162	A	164	SER	0	-0.062	-0.043	24.909	0.415	0.415	0.000	0.000	0.000	0.000
163	A	165	ILE	0	-0.026	-0.003	23.899	0.613	0.613	0.000	0.000	0.000	0.000
164	A	166	ASN	0	-0.030	-0.018	24.474	0.074	0.074	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.005	0.009	25.338	0.016	0.016	0.000	0.000	0.000	0.000
166	A	168	MET	0	-0.008	0.020	20.528	0.528	0.528	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.798	-0.871	22.026	12.903	12.903	0.000	0.000	0.000	0.000
168	A	170	GLY	0	-0.011	0.010	23.921	-0.082	-0.082	0.000	0.000	0.000	0.000
169	A	171	TYR	0	0.011	-0.025	21.820	-0.062	-0.062	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.809	0.899	15.456	-18.654	-18.654	0.000	0.000	0.000	0.000
171	A	173	GLN	0	-0.043	-0.027	20.921	-0.147	-0.147	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.034	-0.003	23.792	-0.294	-0.294	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.034	-0.026	19.516	-0.372	-0.372	0.000	0.000	0.000	0.000
174	A	176	GLU	-1	-0.802	-0.890	17.797	16.983	16.983	0.000	0.000	0.000	0.000
175	A	177	LYS	1	0.837	0.916	18.914	-12.213	-12.213	0.000	0.000	0.000	0.000
176	A	178	TYR	0	-0.042	-0.033	19.898	-0.823	-0.823	0.000	0.000	0.000	0.000
177	A	179	GLY	0	0.014	0.019	15.941	0.342	0.342	0.000	0.000	0.000	0.000
178	A	180	ILE	0	-0.028	-0.010	14.500	1.417	1.417	0.000	0.000	0.000	0.000
179	A	181	GLY	0	0.032	0.022	13.648	-1.110	-1.110	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.036	-0.023	14.642	-0.276	-0.276	0.000	0.000	0.000	0.000
181	A	183	SER	0	0.000	-0.009	14.363	0.295	0.295	0.000	0.000	0.000	0.000
182	A	184	VAL	0	-0.048	-0.023	16.655	-0.352	-0.352	0.000	0.000	0.000	0.000
183	A	185	CYS	0	-0.047	-0.011	16.596	0.054	0.054	0.000	0.000	0.000	0.000
184	A	186	THR	0	0.014	-0.007	18.612	-0.670	-0.670	0.000	0.000	0.000	0.000
185	A	187	PRO	0	0.021	0.005	20.090	-0.296	-0.296	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.032	0.033	22.343	-0.600	-0.600	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.030	-0.003	25.186	-0.217	-0.217	0.000	0.000	0.000	0.000
188	A	190	ILE	0	0.003	0.010	27.013	-0.385	-0.385	0.000	0.000	0.000	0.000
189	A	226	HIS	0	0.001	0.001	26.578	-0.320	-0.320	0.000	0.000	0.000	0.000
190	A	227	GLY	0	-0.004	-0.021	24.829	-0.293	-0.293	0.000	0.000	0.000	0.000
191	A	228	LEU	0	-0.030	-0.003	17.163	0.067	0.067	0.000	0.000	0.000	0.000
192	A	229	GLU	-1	-0.870	-0.943	18.490	15.529	15.529	0.000	0.000	0.000	0.000
193	A	230	PRO	0	0.003	0.001	17.584	1.117	1.117	0.000	0.000	0.000	0.000
194	A	231	GLU	-1	-0.753	-0.860	12.371	24.743	24.743	0.000	0.000	0.000	0.000
195	A	232	LYS	1	0.815	0.877	12.955	-20.478	-20.478	0.000	0.000	0.000	0.000
196	A	233	LEU	0	-0.030	-0.011	14.051	0.829	0.829	0.000	0.000	0.000	0.000
197	A	234	ALA	0	0.025	0.013	11.728	0.716	0.716	0.000	0.000	0.000	0.000
198	A	235	GLU	-1	-0.793	-0.869	9.192	27.639	27.639	0.000	0.000	0.000	0.000
199	A	236	ALA	0	-0.017	-0.004	9.491	2.679	2.679	0.000	0.000	0.000	0.000
200	A	237	ILE	0	-0.038	-0.017	11.309	0.279	0.279	0.000	0.000	0.000	0.000
201	A	238	LYS	1	0.785	0.870	1.703	-124.252	-128.947	17.370	-7.625	-5.050	0.095
202	A	239	LYS	1	0.776	0.870	7.272	-35.858	-35.858	0.000	0.000	0.000	0.000
203	A	240	GLY	0	0.016	-0.007	8.776	-0.631	-0.631	0.000	0.000	0.000	0.000
204	A	241	VAL	0	-0.018	-0.006	7.543	-1.606	-1.606	0.000	0.000	0.000	0.000
205	A	242	GLU	-1	-0.838	-0.897	4.054	61.393	61.740	0.001	-0.059	-0.288	0.000
206	A	243	ASP	-1	-0.865	-0.917	6.817	29.638	29.638	0.000	0.000	0.000	0.000
207	A	244	ASN	0	-0.014	-0.015	10.067	-3.651	-3.651	0.000	0.000	0.000	0.000
208	A	245	ALA	0	0.038	0.036	12.046	-2.420	-2.420	0.000	0.000	0.000	0.000
209	A	246	LEU	0	-0.006	0.018	14.694	0.256	0.256	0.000	0.000	0.000	0.000
210	A	247	TYR	0	-0.043	-0.053	17.892	-0.183	-0.183	0.000	0.000	0.000	0.000
211	A	248	ILE	0	0.019	0.014	13.394	0.594	0.594	0.000	0.000	0.000	0.000
212	A	249	ILE	0	0.029	0.007	17.042	-0.501	-0.501	0.000	0.000	0.000	0.000
213	A	250	PRO	0	-0.026	0.002	16.320	-0.378	-0.378	0.000	0.000	0.000	0.000
214	A	251	TYR	0	0.031	0.003	18.452	-0.306	-0.306	0.000	0.000	0.000	0.000
215	A	252	PRO	0	0.011	0.007	21.289	-0.524	-0.524	0.000	0.000	0.000	0.000
216	A	253	GLU	-1	-0.857	-0.946	23.960	12.911	12.911	0.000	0.000	0.000	0.000
217	A	254	VAL	0	-0.030	-0.017	25.235	-0.509	-0.509	0.000	0.000	0.000	0.000
218	A	255	ARG	1	0.800	0.890	26.331	-12.134	-12.134	0.000	0.000	0.000	0.000
219	A	256	GLU	-1	-0.897	-0.943	28.398	9.144	9.144	0.000	0.000	0.000	0.000
220	A	257	GLY	0	0.007	-0.005	31.820	-0.305	-0.305	0.000	0.000	0.000	0.000
221	A	258	LEU	0	-0.015	-0.006	26.497	-0.220	-0.220	0.000	0.000	0.000	0.000
222	A	259	GLU	-1	-0.796	-0.879	29.886	10.784	10.784	0.000	0.000	0.000	0.000
223	A	260	LYS	1	0.950	0.977	32.186	-8.654	-8.654	0.000	0.000	0.000	0.000
224	A	261	HIS	0	-0.055	-0.024	33.043	-0.555	-0.555	0.000	0.000	0.000	0.000
225	A	262	PHE	0	0.022	-0.009	28.156	-0.158	-0.158	0.000	0.000	0.000	0.000
226	A	263	GLN	0	-0.057	-0.034	34.160	0.043	0.043	0.000	0.000	0.000	0.000
227	A	264	ALA	0	0.028	0.019	36.983	-0.225	-0.225	0.000	0.000	0.000	0.000
228	A	265	ILE	0	-0.030	-0.001	34.709	-0.222	-0.222	0.000	0.000	0.000	0.000
229	A	266	ILE	0	-0.020	-0.014	35.269	-0.147	-0.147	0.000	0.000	0.000	0.000
230	A	267	ASP	-1	-0.871	-0.934	39.010	7.787	7.787	0.000	0.000	0.000	0.000
231	A	268	SER	0	-0.086	-0.043	41.647	-0.275	-0.275	0.000	0.000	0.000	0.000
232	A	269	VAL	0	-0.079	-0.027	40.199	-0.109	-0.109	0.000	0.000	0.000	0.000
233	A	270	ALA	0	-0.007	0.000	43.325	-0.123	-0.123	0.000	0.000	0.000	0.000
234	A	271	PRO	0	-0.007	-0.001	46.426	0.068	0.068	0.000	0.000	0.000	0.000
235	A	272	MET	0	-0.024	-0.012	45.795	-0.145	-0.145	0.000	0.000	0.000	0.000

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