FMO DATABASE

FMODB ID: 728KK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2611709.477871
FMO2-HF: Nuclear repulsion	2525395.830644
FMO2-HF: Total energy	-86313.647227
FMO2-MP2: Total energy	-86565.637014

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.
62.894	66.566	13.102	-8.607	-8.167	0.077

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 : -0.891 / q_NPA : -0.959

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	-0.015	-0.014	2.482	-14.889	-9.907	0.816	-2.741	-3.057	0.011
4	A	6	ASP	-1	-0.917	-0.942	4.264	23.428	23.564	0.000	-0.030	-0.106	0.000
5	A	7	GLN	0	0.033	0.070	6.196	-5.004	-5.004	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.011	-0.001	8.627	-0.470	-0.470	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.008	0.003	11.047	0.051	0.051	0.000	0.000	0.000	0.000
8	A	10	PHE	0	0.023	0.003	13.105	-1.116	-1.116	0.000	0.000	0.000	0.000
9	A	11	ILE	0	0.005	-0.001	12.911	0.024	0.024	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.034	0.018	17.237	-0.954	-0.954	0.000	0.000	0.000	0.000
11	A	13	GLY	0	-0.017	-0.014	19.932	0.399	0.399	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.013	0.013	18.815	0.398	0.398	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.034	-0.004	19.329	0.468	0.468	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.031	-0.030	21.139	-0.534	-0.534	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.034	0.031	20.401	0.564	0.564	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.062	0.018	17.534	0.682	0.682	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.056	0.030	16.120	1.369	1.369	0.000	0.000	0.000	0.000
18	A	20	PHE	0	-0.031	-0.009	15.912	1.388	1.388	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.023	0.007	15.168	0.986	0.986	0.000	0.000	0.000	0.000
20	A	22	GLN	0	-0.013	-0.019	11.827	2.635	2.635	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.020	0.017	11.135	2.551	2.551	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.870	0.922	11.706	-19.545	-19.545	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.042	-0.026	7.713	1.903	1.903	0.000	0.000	0.000	0.000
24	A	26	PHE	0	-0.003	-0.015	6.398	4.430	4.430	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.048	0.029	6.824	3.399	3.399	0.000	0.000	0.000	0.000
26	A	28	GLN	0	-0.038	-0.022	8.073	-1.632	-1.632	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.026	-0.004	2.952	0.840	1.793	0.080	-0.385	-0.648	0.003
28	A	30	GLY	0	-0.023	-0.021	3.349	9.266	10.124	0.079	-0.602	-0.335	-0.003
29	A	31	ALA	0	-0.045	-0.008	6.029	-3.367	-3.367	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.866	0.924	8.136	-25.707	-25.707	0.000	0.000	0.000	0.000
31	A	33	ILE	0	-0.014	-0.010	10.548	0.527	0.527	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.014	0.001	13.846	-1.270	-1.270	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.035	-0.011	17.368	0.288	0.288	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.064	0.046	19.315	-0.851	-0.851	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.834	-0.947	22.168	13.327	13.327	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.032	0.021	24.721	-0.236	-0.236	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.856	0.933	25.129	-12.466	-12.466	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.052	0.015	27.812	0.379	0.379	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.826	-0.923	28.174	10.799	10.799	0.000	0.000	0.000	0.000
40	A	42	ALA	0	-0.044	-0.023	26.118	0.264	0.264	0.000	0.000	0.000	0.000
41	A	43	VAL	0	0.010	0.004	22.962	0.636	0.636	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.932	-0.957	23.234	11.321	11.321	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.855	0.923	23.964	-12.719	-12.719	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.020	-0.010	20.381	0.381	0.381	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.042	0.003	18.994	0.863	0.863	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.054	0.048	19.431	0.508	0.508	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.930	-0.962	19.434	14.934	14.934	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.034	-0.018	14.191	0.778	0.778	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.900	-0.946	15.844	15.475	15.475	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.081	-0.039	17.912	0.007	0.007	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.092	-0.056	14.169	-0.076	-0.076	0.000	0.000	0.000	0.000
52	A	54	GLY	0	-0.043	-0.015	13.647	1.356	1.356	0.000	0.000	0.000	0.000
53	A	55	ILE	0	-0.068	-0.015	11.026	1.311	1.311	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.026	-0.011	12.837	-1.247	-1.247	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.005	-0.013	14.035	1.312	1.312	0.000	0.000	0.000	0.000
56	A	58	HIS	0	-0.012	-0.009	16.576	-0.618	-0.618	0.000	0.000	0.000	0.000
57	A	59	GLY	0	0.008	0.007	19.566	0.578	0.578	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.019	-0.018	22.171	-0.362	-0.362	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.013	-0.004	24.415	0.189	0.189	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.015	-0.018	24.759	-0.228	-0.228	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.845	-0.918	27.510	10.614	10.614	0.000	0.000	0.000	0.000
62	A	64	ILE	0	-0.003	0.003	24.583	-0.147	-0.147	0.000	0.000	0.000	0.000
63	A	65	MET	0	-0.051	-0.017	27.920	-0.066	-0.066	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.840	-0.908	31.129	9.403	9.403	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.919	0.919	30.743	-9.515	-9.515	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.854	-0.889	30.952	9.179	9.179	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.024	-0.015	30.614	0.172	0.172	0.000	0.000	0.000	0.000
68	A	70	TYR	0	-0.035	-0.015	22.982	0.646	0.646	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.005	-0.004	26.480	0.503	0.503	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.840	0.905	27.715	-9.541	-9.541	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.047	0.029	24.368	0.218	0.218	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.011	-0.007	22.806	0.501	0.501	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.821	-0.885	23.022	11.803	11.803	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.884	-0.938	24.163	12.521	12.521	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.041	-0.031	18.272	0.394	0.394	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.890	-0.931	19.515	14.174	14.174	0.000	0.000	0.000	0.000
77	A	79	ALA	0	-0.080	-0.028	21.104	-0.054	-0.054	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.048	-0.016	18.937	-0.050	-0.050	0.000	0.000	0.000	0.000
79	A	81	PHE	0	-0.026	-0.029	15.484	0.389	0.389	0.000	0.000	0.000	0.000
80	A	82	GLY	0	-0.002	0.006	16.523	0.690	0.690	0.000	0.000	0.000	0.000
81	A	83	GLN	0	-0.026	-0.011	12.302	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.043	0.031	17.967	0.064	0.064	0.000	0.000	0.000	0.000
83	A	85	PRO	0	-0.018	-0.016	15.306	0.831	0.831	0.000	0.000	0.000	0.000
84	A	86	THR	0	0.011	-0.015	10.310	-0.919	-0.919	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.026	-0.007	8.934	1.118	1.118	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.010	0.011	12.967	-1.020	-1.020	0.000	0.000	0.000	0.000
87	A	89	SER	0	0.007	-0.015	14.294	-0.071	-0.071	0.000	0.000	0.000	0.000
88	A	90	ASN	0	-0.006	-0.012	16.307	-1.194	-1.194	0.000	0.000	0.000	0.000
89	A	91	THR	0	0.025	0.001	17.278	0.117	0.117	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.020	0.005	19.912	-0.473	-0.473	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.008	0.001	23.313	-0.048	-0.048	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.039	-0.003	25.952	-0.068	-0.068	0.000	0.000	0.000	0.000
93	A	95	ASN	0	0.013	-0.011	29.458	-0.132	-0.132	0.000	0.000	0.000	0.000
94	A	96	SER	0	0.021	0.019	32.051	-0.055	-0.055	0.000	0.000	0.000	0.000
95	A	97	PHE	0	-0.010	0.004	32.206	0.031	0.031	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.022	0.005	37.409	-0.181	-0.181	0.000	0.000	0.000	0.000
97	A	99	PRO	0	-0.045	-0.021	40.456	0.120	0.120	0.000	0.000	0.000	0.000
98	A	100	ILE	0	0.070	0.049	39.571	-0.049	-0.049	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.855	-0.925	42.081	7.110	7.110	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.782	0.879	44.958	-6.909	-6.909	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.051	-0.014	40.181	0.066	0.066	0.000	0.000	0.000	0.000
102	A	104	THR	0	-0.035	-0.044	42.591	-0.164	-0.164	0.000	0.000	0.000	0.000
103	A	105	TYR	0	0.022	-0.009	41.908	0.168	0.168	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.856	-0.912	40.862	7.706	7.706	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.842	-0.894	38.851	8.200	8.200	0.000	0.000	0.000	0.000
106	A	108	PHE	0	-0.032	-0.036	37.214	0.347	0.347	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.891	-0.944	36.291	8.544	8.544	0.000	0.000	0.000	0.000
108	A	110	TRP	0	-0.014	0.002	32.920	0.338	0.338	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.005	-0.004	32.232	0.420	0.420	0.000	0.000	0.000	0.000
110	A	112	ILE	0	0.002	-0.012	31.593	0.456	0.456	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.020	0.014	31.572	0.335	0.335	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.000	-0.006	27.414	0.343	0.343	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.100	-0.075	27.028	0.894	0.894	0.000	0.000	0.000	0.000
114	A	116	LEU	0	0.008	0.008	27.001	0.371	0.371	0.000	0.000	0.000	0.000
115	A	117	ASN	0	0.003	-0.008	28.156	0.356	0.356	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.045	0.033	27.371	0.089	0.089	0.000	0.000	0.000	0.000
117	A	119	VAL	0	0.006	-0.003	22.855	0.404	0.404	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.016	-0.005	24.753	0.324	0.324	0.000	0.000	0.000	0.000
119	A	121	ASN	0	-0.016	-0.008	27.039	-0.088	-0.088	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.064	0.049	23.410	0.040	0.040	0.000	0.000	0.000	0.000
121	A	123	MET	0	-0.048	-0.016	20.650	0.586	0.586	0.000	0.000	0.000	0.000
122	A	124	VAL	0	-0.057	-0.044	23.953	0.012	0.012	0.000	0.000	0.000	0.000
123	A	125	THR	0	-0.043	-0.021	24.488	-0.293	-0.293	0.000	0.000	0.000	0.000
124	A	126	PHE	0	0.039	0.007	20.378	0.065	0.065	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.004	0.018	21.471	0.295	0.295	0.000	0.000	0.000	0.000
126	A	128	PRO	0	-0.003	-0.004	22.409	0.224	0.224	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.806	0.873	21.905	-12.663	-12.663	0.000	0.000	0.000	0.000
128	A	130	MET	0	-0.022	-0.011	15.687	0.028	0.028	0.000	0.000	0.000	0.000
129	A	131	ILE	0	-0.018	0.008	18.867	0.431	0.431	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.049	-0.021	21.317	-0.041	-0.041	0.000	0.000	0.000	0.000
131	A	133	SER	0	-0.069	-0.035	17.642	0.091	0.091	0.000	0.000	0.000	0.000
132	A	134	GLY	0	-0.020	-0.010	18.694	0.076	0.076	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.849	0.921	12.675	-18.413	-18.413	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.002	-0.001	11.239	-0.370	-0.370	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.043	0.019	12.348	0.247	0.247	0.000	0.000	0.000	0.000
136	A	138	HIS	0	-0.041	-0.025	11.198	0.868	0.868	0.000	0.000	0.000	0.000
137	A	139	ILE	0	0.002	-0.002	13.226	-0.459	-0.459	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.009	0.015	12.524	-0.310	-0.310	0.000	0.000	0.000	0.000
139	A	141	THR	0	0.021	-0.018	15.741	-0.821	-0.821	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.022	0.004	17.089	0.199	0.199	0.000	0.000	0.000	0.000
141	A	143	SER	0	0.020	0.006	19.508	-0.926	-0.926	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.007	-0.038	22.911	-0.169	-0.169	0.000	0.000	0.000	0.000
143	A	145	LEU	0	0.058	0.026	24.696	-0.059	-0.059	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.007	0.007	26.207	-0.360	-0.360	0.000	0.000	0.000	0.000
145	A	147	GLY	0	-0.007	-0.005	27.663	-0.357	-0.357	0.000	0.000	0.000	0.000
146	A	148	PHE	0	-0.020	-0.023	24.033	-0.196	-0.196	0.000	0.000	0.000	0.000
147	A	149	MET	0	-0.054	-0.031	29.580	-0.367	-0.367	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.028	0.033	32.852	0.053	0.053	0.000	0.000	0.000	0.000
149	A	151	SER	0	-0.005	-0.015	34.321	-0.220	-0.220	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.029	0.000	36.834	-0.036	-0.036	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.006	-0.006	37.752	-0.131	-0.131	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.078	0.034	33.362	0.056	0.056	0.000	0.000	0.000	0.000
153	A	155	GLY	0	0.038	0.051	34.378	0.272	0.272	0.000	0.000	0.000	0.000
154	A	156	PRO	0	0.041	0.011	35.399	0.206	0.206	0.000	0.000	0.000	0.000
155	A	157	TYR	0	0.051	0.025	26.490	0.337	0.337	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.025	-0.043	30.676	0.390	0.390	0.000	0.000	0.000	0.000
157	A	159	ALA	0	0.008	0.015	30.993	0.251	0.251	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.018	0.010	30.115	0.136	0.136	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.829	0.923	23.754	-12.808	-12.808	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.043	0.024	26.894	0.443	0.443	0.000	0.000	0.000	0.000
161	A	163	ALA	0	-0.017	0.004	28.791	0.135	0.135	0.000	0.000	0.000	0.000
162	A	164	SER	0	-0.002	0.004	24.149	0.387	0.387	0.000	0.000	0.000	0.000
163	A	165	ILE	0	-0.037	-0.008	23.669	0.570	0.570	0.000	0.000	0.000	0.000
164	A	166	ASN	0	-0.027	-0.008	24.429	0.110	0.110	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.021	0.009	25.527	0.098	0.098	0.000	0.000	0.000	0.000
166	A	168	MET	0	-0.014	0.015	20.450	0.542	0.542	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.821	-0.886	22.224	12.921	12.921	0.000	0.000	0.000	0.000
168	A	170	GLY	0	-0.022	0.001	24.053	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	171	TYR	0	0.010	-0.024	21.748	-0.135	-0.135	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.867	0.934	15.379	-19.054	-19.054	0.000	0.000	0.000	0.000
171	A	173	GLN	0	-0.035	-0.023	20.746	-0.187	-0.187	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.042	-0.009	23.514	-0.186	-0.186	0.000	0.000	0.000	0.000
173	A	175	LEU	0	0.010	-0.008	19.535	-0.426	-0.426	0.000	0.000	0.000	0.000
174	A	176	GLU	-1	-0.863	-0.904	18.153	16.903	16.903	0.000	0.000	0.000	0.000
175	A	177	LYS	1	0.820	0.903	19.091	-12.352	-12.352	0.000	0.000	0.000	0.000
176	A	178	TYR	0	-0.070	-0.056	19.867	-0.679	-0.679	0.000	0.000	0.000	0.000
177	A	179	GLY	0	0.009	0.017	16.094	0.444	0.444	0.000	0.000	0.000	0.000
178	A	180	ILE	0	-0.044	-0.013	14.371	1.554	1.554	0.000	0.000	0.000	0.000
179	A	181	GLY	0	0.029	0.026	13.953	-1.151	-1.151	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.028	-0.023	14.904	-0.298	-0.298	0.000	0.000	0.000	0.000
181	A	183	SER	0	-0.018	-0.017	14.180	0.634	0.634	0.000	0.000	0.000	0.000
182	A	184	VAL	0	-0.027	-0.019	16.499	-0.569	-0.569	0.000	0.000	0.000	0.000
183	A	185	CYS	0	-0.058	-0.019	16.262	0.191	0.191	0.000	0.000	0.000	0.000
184	A	186	THR	0	0.007	-0.005	18.286	-0.671	-0.671	0.000	0.000	0.000	0.000
185	A	187	PRO	0	0.018	0.003	19.734	-0.202	-0.202	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.012	0.012	21.951	-0.608	-0.608	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.025	-0.005	25.221	-0.072	-0.072	0.000	0.000	0.000	0.000
188	A	190	ILE	0	0.022	0.022	27.199	-0.375	-0.375	0.000	0.000	0.000	0.000
189	A	226	HIS	0	0.009	0.007	26.504	-0.276	-0.276	0.000	0.000	0.000	0.000
190	A	227	GLY	0	-0.010	-0.013	25.211	-0.169	-0.169	0.000	0.000	0.000	0.000
191	A	228	LEU	0	-0.035	-0.021	17.523	0.091	0.091	0.000	0.000	0.000	0.000
192	A	229	GLU	-1	-0.866	-0.945	19.159	14.941	14.941	0.000	0.000	0.000	0.000
193	A	230	PRO	0	-0.007	-0.001	18.113	1.003	1.003	0.000	0.000	0.000	0.000
194	A	231	GLU	-1	-0.802	-0.883	13.429	22.785	22.785	0.000	0.000	0.000	0.000
195	A	232	LYS	1	0.818	0.894	13.560	-19.708	-19.708	0.000	0.000	0.000	0.000
196	A	233	LEU	0	0.001	-0.004	14.045	1.142	1.142	0.000	0.000	0.000	0.000
197	A	234	ALA	0	0.012	0.014	12.105	0.803	0.803	0.000	0.000	0.000	0.000
198	A	235	GLU	-1	-0.798	-0.893	9.386	26.629	26.629	0.000	0.000	0.000	0.000
199	A	236	ALA	0	-0.038	-0.015	9.589	2.402	2.402	0.000	0.000	0.000	0.000
200	A	237	ILE	0	-0.008	-0.006	11.123	0.300	0.300	0.000	0.000	0.000	0.000
201	A	238	LYS	1	0.805	0.903	1.786	-113.462	-117.156	12.125	-4.763	-3.668	0.066
202	A	239	LYS	1	0.803	0.899	6.767	-34.900	-34.900	0.000	0.000	0.000	0.000
203	A	240	GLY	0	0.028	0.005	8.342	-0.060	-0.060	0.000	0.000	0.000	0.000
204	A	241	VAL	0	-0.027	-0.021	7.747	-1.324	-1.324	0.000	0.000	0.000	0.000
205	A	242	GLU	-1	-0.833	-0.896	4.162	63.424	63.861	0.002	-0.086	-0.353	0.000
206	A	243	ASP	-1	-0.891	-0.938	6.988	29.862	29.862	0.000	0.000	0.000	0.000
207	A	244	ASN	0	0.002	0.007	10.264	-3.756	-3.756	0.000	0.000	0.000	0.000
208	A	245	ALA	0	0.016	0.023	12.155	-2.427	-2.427	0.000	0.000	0.000	0.000
209	A	246	LEU	0	0.006	0.022	14.875	0.240	0.240	0.000	0.000	0.000	0.000
210	A	247	TYR	0	-0.036	-0.059	18.080	0.005	0.005	0.000	0.000	0.000	0.000
211	A	248	ILE	0	0.017	0.016	13.053	0.586	0.586	0.000	0.000	0.000	0.000
212	A	249	ILE	0	0.022	-0.002	16.859	-0.526	-0.526	0.000	0.000	0.000	0.000
213	A	250	PRO	0	-0.029	0.004	16.320	-0.417	-0.417	0.000	0.000	0.000	0.000
214	A	251	TYR	0	0.023	-0.006	18.459	-0.255	-0.255	0.000	0.000	0.000	0.000
215	A	252	PRO	0	0.010	0.003	21.112	-0.546	-0.546	0.000	0.000	0.000	0.000
216	A	253	GLU	-1	-0.858	-0.935	23.868	12.777	12.777	0.000	0.000	0.000	0.000
217	A	254	VAL	0	-0.026	-0.021	25.015	-0.490	-0.490	0.000	0.000	0.000	0.000
218	A	255	ARG	1	0.829	0.914	25.574	-12.277	-12.277	0.000	0.000	0.000	0.000
219	A	256	GLU	-1	-0.893	-0.939	27.909	9.217	9.217	0.000	0.000	0.000	0.000
220	A	257	GLY	0	0.007	-0.007	31.292	-0.297	-0.297	0.000	0.000	0.000	0.000
221	A	258	LEU	0	-0.025	-0.015	26.249	-0.235	-0.235	0.000	0.000	0.000	0.000
222	A	259	GLU	-1	-0.810	-0.895	29.919	10.759	10.759	0.000	0.000	0.000	0.000
223	A	260	LYS	1	0.929	0.969	32.191	-8.654	-8.654	0.000	0.000	0.000	0.000
224	A	261	HIS	0	-0.048	-0.023	32.628	-0.519	-0.519	0.000	0.000	0.000	0.000
225	A	262	PHE	0	0.022	-0.004	28.228	-0.161	-0.161	0.000	0.000	0.000	0.000
226	A	263	GLN	0	-0.041	-0.022	34.204	0.066	0.066	0.000	0.000	0.000	0.000
227	A	264	ALA	0	0.018	0.022	37.090	-0.244	-0.244	0.000	0.000	0.000	0.000
228	A	265	ILE	0	-0.004	0.007	34.705	-0.221	-0.221	0.000	0.000	0.000	0.000
229	A	266	ILE	0	-0.013	-0.012	35.148	-0.175	-0.175	0.000	0.000	0.000	0.000
230	A	267	ASP	-1	-0.874	-0.931	38.951	7.780	7.780	0.000	0.000	0.000	0.000
231	A	268	SER	0	-0.107	-0.058	41.609	-0.265	-0.265	0.000	0.000	0.000	0.000
232	A	269	VAL	0	-0.095	-0.033	40.144	-0.141	-0.141	0.000	0.000	0.000	0.000
233	A	270	ALA	0	-0.017	0.000	43.299	-0.110	-0.110	0.000	0.000	0.000	0.000
234	A	271	PRO	0	0.006	0.001	46.294	0.075	0.075	0.000	0.000	0.000	0.000
235	A	272	MET	0	-0.015	-0.006	45.960	-0.128	-0.128	0.000	0.000	0.000	0.000

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