FMO DATABASE

FMODB ID: MVKLZ

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	OptH
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	-2611265.943404
FMO2-HF: Nuclear repulsion	2524953.362239
FMO2-HF: Total energy	-86312.581165
FMO2-MP2: Total energy	-86564.574962

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.
125.744	133.942	1.446	-4.326	-5.318	0.017

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 : -0.968 / q_NPA : -0.984

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	-0.020	-0.019	2.700	-16.071	-10.952	0.814	-2.882	-3.051	0.018
4	A	6	ASP	-1	-0.976	-0.974	4.649	25.550	25.703	0.000	-0.043	-0.110	0.000
5	A	7	GLN	0	0.013	0.050	6.019	-4.633	-4.633	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.002	0.006	8.827	-0.854	-0.854	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.010	0.004	10.848	0.049	0.049	0.000	0.000	0.000	0.000
8	A	10	PHE	0	0.016	0.001	12.882	-1.084	-1.084	0.000	0.000	0.000	0.000
9	A	11	ILE	0	0.001	-0.003	12.928	0.034	0.034	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.056	0.038	17.259	-0.633	-0.633	0.000	0.000	0.000	0.000
11	A	13	GLY	0	-0.005	-0.010	20.222	0.349	0.349	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.007	0.009	18.895	0.333	0.333	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.024	0.000	19.280	0.403	0.403	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.022	-0.031	21.291	-0.604	-0.604	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.015	0.027	20.738	0.504	0.504	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.059	0.016	18.112	0.573	0.573	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.049	0.027	16.715	1.184	1.184	0.000	0.000	0.000	0.000
18	A	20	PHE	0	-0.018	-0.005	16.154	1.217	1.217	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.017	0.004	15.477	0.837	0.837	0.000	0.000	0.000	0.000
20	A	22	GLN	0	-0.010	-0.024	12.340	2.486	2.486	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.027	0.021	11.267	2.107	2.107	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.936	0.985	11.671	-17.945	-17.945	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.039	-0.026	8.453	1.619	1.619	0.000	0.000	0.000	0.000
24	A	26	PHE	0	-0.003	-0.017	6.828	3.365	3.365	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.040	0.025	6.795	2.801	2.801	0.000	0.000	0.000	0.000
26	A	28	GLN	0	-0.035	-0.026	8.199	-1.588	-1.588	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.041	-0.008	2.874	1.001	1.553	0.086	-0.152	-0.486	0.001
28	A	30	GLY	0	-0.022	-0.023	3.200	6.244	7.030	0.071	-0.589	-0.268	-0.004
29	A	31	ALA	0	-0.032	0.001	5.528	-2.075	-2.075	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.924	0.962	8.071	-23.849	-23.849	0.000	0.000	0.000	0.000
31	A	33	ILE	0	-0.014	-0.009	10.354	0.459	0.459	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.025	0.006	13.801	-1.116	-1.116	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.036	-0.014	17.271	0.231	0.231	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.059	0.043	19.202	-0.759	-0.759	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.858	-0.958	21.992	12.784	12.784	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.021	0.013	24.609	-0.222	-0.222	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.897	0.948	25.994	-11.675	-11.675	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.060	0.021	27.720	0.358	0.358	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.827	-0.918	28.146	10.256	10.256	0.000	0.000	0.000	0.000
40	A	42	ALA	0	-0.069	-0.039	26.031	0.220	0.220	0.000	0.000	0.000	0.000
41	A	43	VAL	0	0.024	0.013	22.970	0.556	0.556	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.912	-0.954	23.237	10.899	10.899	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.906	0.956	24.317	-11.441	-11.441	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.006	-0.002	20.322	0.320	0.320	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.056	0.012	19.129	0.750	0.750	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.037	0.036	19.478	0.462	0.462	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.985	-0.995	19.063	14.613	14.613	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.048	-0.024	14.519	0.690	0.690	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.906	-0.950	15.802	14.825	14.825	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.078	-0.039	17.540	0.034	0.034	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.096	-0.055	14.298	-0.087	-0.087	0.000	0.000	0.000	0.000
52	A	54	GLY	0	-0.042	-0.014	13.473	1.177	1.177	0.000	0.000	0.000	0.000
53	A	55	ILE	0	-0.057	-0.008	11.124	1.240	1.240	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.046	-0.026	12.344	-1.010	-1.010	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.022	0.000	13.732	1.201	1.201	0.000	0.000	0.000	0.000
56	A	58	HIS	0	-0.010	-0.006	16.397	-0.511	-0.511	0.000	0.000	0.000	0.000
57	A	59	GLY	0	-0.001	0.005	19.514	0.508	0.508	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.010	-0.013	22.148	-0.311	-0.311	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.020	-0.008	24.323	0.153	0.153	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.018	-0.020	24.652	-0.212	-0.212	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.851	-0.920	27.412	10.285	10.285	0.000	0.000	0.000	0.000
62	A	64	ILE	0	-0.009	0.001	24.762	-0.108	-0.108	0.000	0.000	0.000	0.000
63	A	65	MET	0	-0.050	-0.016	28.010	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.840	-0.899	31.169	9.204	9.204	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.926	0.930	30.694	-9.301	-9.301	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.874	-0.901	30.804	9.071	9.071	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.027	-0.022	30.488	0.180	0.180	0.000	0.000	0.000	0.000
68	A	70	TYR	0	-0.032	-0.015	22.888	0.621	0.621	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.001	-0.008	26.309	0.502	0.502	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.870	0.921	27.715	-9.447	-9.447	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.050	0.033	24.127	0.213	0.213	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.016	-0.010	22.805	0.485	0.485	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.853	-0.925	23.138	11.729	11.729	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.898	-0.940	23.840	12.300	12.300	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.050	-0.036	18.447	0.387	0.387	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.888	-0.923	19.794	14.029	14.029	0.000	0.000	0.000	0.000
77	A	79	ALA	0	-0.078	-0.026	21.463	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.042	-0.015	18.934	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	81	PHE	0	-0.030	-0.030	15.394	0.419	0.419	0.000	0.000	0.000	0.000
80	A	82	GLY	0	-0.001	0.005	16.996	0.755	0.755	0.000	0.000	0.000	0.000
81	A	83	GLN	0	-0.081	-0.052	13.234	0.456	0.456	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.049	0.029	18.324	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	85	PRO	0	-0.030	-0.020	15.310	0.845	0.845	0.000	0.000	0.000	0.000
84	A	86	THR	0	0.006	-0.009	10.187	-0.841	-0.841	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.002	0.002	9.142	1.011	1.011	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.014	0.011	12.961	-1.046	-1.046	0.000	0.000	0.000	0.000
87	A	89	SER	0	0.004	-0.004	14.819	-0.060	-0.060	0.000	0.000	0.000	0.000
88	A	90	ASN	0	-0.013	-0.018	16.752	-1.237	-1.237	0.000	0.000	0.000	0.000
89	A	91	THR	0	0.026	0.001	17.898	0.156	0.156	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.028	-0.006	20.428	-0.475	-0.475	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.004	0.000	23.814	-0.033	-0.033	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.037	-0.001	26.482	-0.079	-0.079	0.000	0.000	0.000	0.000
93	A	95	ASN	0	0.035	-0.003	30.010	-0.108	-0.108	0.000	0.000	0.000	0.000
94	A	96	SER	0	0.028	0.019	32.564	-0.078	-0.078	0.000	0.000	0.000	0.000
95	A	97	PHE	0	-0.026	0.002	32.864	0.027	0.027	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.016	0.001	37.880	-0.174	-0.174	0.000	0.000	0.000	0.000
97	A	99	PRO	0	-0.034	-0.018	40.853	0.113	0.113	0.000	0.000	0.000	0.000
98	A	100	ILE	0	0.072	0.045	39.876	-0.043	-0.043	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.904	-0.965	42.415	7.002	7.002	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.816	0.913	45.317	-6.780	-6.780	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.032	0.003	40.553	0.050	0.050	0.000	0.000	0.000	0.000
102	A	104	THR	0	-0.012	0.005	42.993	-0.136	-0.136	0.000	0.000	0.000	0.000
103	A	105	TYR	0	0.023	-0.008	42.333	0.156	0.156	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.832	-0.898	41.304	7.588	7.588	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.899	-0.957	39.355	8.032	8.032	0.000	0.000	0.000	0.000
106	A	108	PHE	0	-0.045	-0.045	37.675	0.331	0.331	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.884	-0.941	36.707	8.340	8.340	0.000	0.000	0.000	0.000
108	A	110	TRP	0	-0.010	0.003	33.453	0.317	0.317	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.005	-0.003	32.644	0.408	0.408	0.000	0.000	0.000	0.000
110	A	112	ILE	0	-0.006	-0.019	32.019	0.430	0.430	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.027	0.008	31.953	0.329	0.329	0.000	0.000	0.000	0.000
112	A	114	VAL	0	-0.006	-0.008	27.842	0.335	0.335	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.116	-0.084	27.444	0.892	0.892	0.000	0.000	0.000	0.000
114	A	116	LEU	0	0.024	0.017	27.342	0.365	0.365	0.000	0.000	0.000	0.000
115	A	117	ASN	0	0.009	-0.004	28.475	0.375	0.375	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.032	0.026	27.806	0.099	0.099	0.000	0.000	0.000	0.000
117	A	119	VAL	0	0.014	0.006	23.792	0.385	0.385	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.017	-0.008	25.041	0.335	0.335	0.000	0.000	0.000	0.000
119	A	121	ASN	0	-0.001	-0.011	27.303	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.058	0.077	23.674	0.046	0.046	0.000	0.000	0.000	0.000
121	A	123	MET	0	-0.044	-0.018	20.590	0.558	0.558	0.000	0.000	0.000	0.000
122	A	124	VAL	0	-0.052	-0.041	24.171	0.045	0.045	0.000	0.000	0.000	0.000
123	A	125	THR	0	-0.050	-0.057	24.751	-0.278	-0.278	0.000	0.000	0.000	0.000
124	A	126	PHE	0	0.040	0.006	20.385	0.052	0.052	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.010	0.023	21.616	0.332	0.332	0.000	0.000	0.000	0.000
126	A	128	PRO	0	-0.007	-0.005	22.409	0.268	0.268	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.839	0.904	21.886	-12.592	-12.592	0.000	0.000	0.000	0.000
128	A	130	MET	0	-0.023	-0.012	15.818	0.030	0.030	0.000	0.000	0.000	0.000
129	A	131	ILE	0	-0.009	0.006	18.821	0.494	0.494	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.054	-0.026	21.273	0.009	0.009	0.000	0.000	0.000	0.000
131	A	133	SER	0	-0.076	-0.030	17.555	0.148	0.148	0.000	0.000	0.000	0.000
132	A	134	GLY	0	-0.014	-0.003	18.806	0.121	0.121	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.911	0.958	13.113	-18.840	-18.840	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.008	-0.002	11.206	-0.452	-0.452	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.048	0.025	12.374	0.212	0.212	0.000	0.000	0.000	0.000
136	A	138	HIS	0	-0.038	-0.030	11.496	0.930	0.930	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.004	0.001	13.438	-0.566	-0.566	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.016	0.012	12.809	-0.287	-0.287	0.000	0.000	0.000	0.000
139	A	141	THR	0	0.001	-0.032	15.949	-0.786	-0.786	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.022	0.002	17.609	0.223	0.223	0.000	0.000	0.000	0.000
141	A	143	SER	0	0.010	-0.007	19.853	-0.887	-0.887	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.020	-0.047	23.189	-0.169	-0.169	0.000	0.000	0.000	0.000
143	A	145	LEU	0	0.060	0.027	24.954	-0.030	-0.030	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.002	0.006	26.374	-0.329	-0.329	0.000	0.000	0.000	0.000
145	A	147	GLY	0	-0.012	-0.009	27.849	-0.330	-0.330	0.000	0.000	0.000	0.000
146	A	148	PHE	0	-0.024	-0.025	24.100	-0.148	-0.148	0.000	0.000	0.000	0.000
147	A	149	MET	0	-0.059	-0.028	29.628	-0.311	-0.311	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.029	0.033	32.945	0.038	0.038	0.000	0.000	0.000	0.000
149	A	151	SER	0	-0.011	-0.013	34.802	-0.223	-0.223	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.042	0.004	37.064	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.005	-0.004	38.097	-0.128	-0.128	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.063	0.026	33.731	0.053	0.053	0.000	0.000	0.000	0.000
153	A	155	GLY	0	0.033	0.030	34.693	0.251	0.251	0.000	0.000	0.000	0.000
154	A	156	PRO	0	0.049	0.013	35.677	0.201	0.201	0.000	0.000	0.000	0.000
155	A	157	TYR	0	0.052	0.023	26.646	0.336	0.336	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.013	-0.023	30.986	0.378	0.378	0.000	0.000	0.000	0.000
157	A	159	ALA	0	0.013	0.016	31.203	0.249	0.249	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.018	0.009	30.449	0.143	0.143	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.844	0.949	24.667	-12.106	-12.106	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.059	0.025	27.058	0.450	0.450	0.000	0.000	0.000	0.000
161	A	163	ALA	0	-0.021	0.003	28.865	0.145	0.145	0.000	0.000	0.000	0.000
162	A	164	SER	0	-0.037	-0.008	24.537	0.446	0.446	0.000	0.000	0.000	0.000
163	A	165	ILE	0	-0.018	-0.003	23.729	0.540	0.540	0.000	0.000	0.000	0.000
164	A	166	ASN	0	-0.007	0.013	24.415	0.320	0.320	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.030	0.011	25.679	0.125	0.125	0.000	0.000	0.000	0.000
166	A	168	MET	0	-0.023	0.018	20.538	0.553	0.553	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.859	-0.912	22.142	12.712	12.712	0.000	0.000	0.000	0.000
168	A	170	GLY	0	-0.025	-0.008	23.916	0.044	0.044	0.000	0.000	0.000	0.000
169	A	171	TYR	0	0.002	-0.027	21.847	-0.130	-0.130	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.846	0.922	15.540	-18.786	-18.786	0.000	0.000	0.000	0.000
171	A	173	GLN	0	-0.014	-0.005	20.908	-0.109	-0.109	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.060	-0.020	23.671	-0.161	-0.161	0.000	0.000	0.000	0.000
173	A	175	LEU	0	0.018	-0.022	19.670	-0.356	-0.356	0.000	0.000	0.000	0.000
174	A	176	GLU	-1	-0.857	-0.899	18.476	16.498	16.498	0.000	0.000	0.000	0.000
175	A	177	LYS	1	0.840	0.925	19.041	-12.216	-12.216	0.000	0.000	0.000	0.000
176	A	178	TYR	0	-0.079	-0.052	19.819	-0.643	-0.643	0.000	0.000	0.000	0.000
177	A	179	GLY	0	0.011	0.016	15.985	0.485	0.485	0.000	0.000	0.000	0.000
178	A	180	ILE	0	-0.048	-0.016	14.355	1.596	1.596	0.000	0.000	0.000	0.000
179	A	181	GLY	0	0.027	0.026	14.119	-1.175	-1.175	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.024	-0.020	15.097	-0.381	-0.381	0.000	0.000	0.000	0.000
181	A	183	SER	0	-0.012	-0.008	14.093	0.589	0.589	0.000	0.000	0.000	0.000
182	A	184	VAL	0	-0.013	-0.007	16.451	-0.594	-0.594	0.000	0.000	0.000	0.000
183	A	185	CYS	0	-0.047	-0.012	16.519	0.156	0.156	0.000	0.000	0.000	0.000
184	A	186	THR	0	-0.003	-0.025	18.454	-0.660	-0.660	0.000	0.000	0.000	0.000
185	A	187	PRO	0	0.008	0.010	20.094	-0.190	-0.190	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.020	0.018	22.230	-0.540	-0.540	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.010	0.009	25.486	-0.134	-0.134	0.000	0.000	0.000	0.000
188	A	190	ILE	0	0.011	0.012	27.568	-0.368	-0.368	0.000	0.000	0.000	0.000
189	A	226	HIS	0	0.009	-0.020	26.898	-0.276	-0.276	0.000	0.000	0.000	0.000
190	A	227	GLY	0	-0.009	0.014	25.598	-0.166	-0.166	0.000	0.000	0.000	0.000
191	A	228	LEU	0	-0.024	-0.019	18.130	0.062	0.062	0.000	0.000	0.000	0.000
192	A	229	GLU	-1	-0.890	-0.956	19.800	14.107	14.107	0.000	0.000	0.000	0.000
193	A	230	PRO	0	-0.004	0.000	18.653	0.889	0.889	0.000	0.000	0.000	0.000
194	A	231	GLU	-1	-0.831	-0.930	13.872	21.017	21.017	0.000	0.000	0.000	0.000
195	A	232	LYS	1	0.939	0.972	14.148	-15.674	-15.674	0.000	0.000	0.000	0.000
196	A	233	LEU	0	-0.006	-0.009	14.456	1.008	1.008	0.000	0.000	0.000	0.000
197	A	234	ALA	0	0.008	0.014	12.728	0.721	0.721	0.000	0.000	0.000	0.000
198	A	235	GLU	-1	-0.924	-0.963	9.880	27.180	27.180	0.000	0.000	0.000	0.000
199	A	236	ALA	0	-0.056	-0.023	9.862	2.194	2.194	0.000	0.000	0.000	0.000
200	A	237	ILE	0	-0.010	-0.010	11.452	0.426	0.426	0.000	0.000	0.000	0.000
201	A	238	LYS	1	0.875	0.955	3.761	-63.827	-63.274	0.003	-0.259	-0.297	0.002
202	A	239	LYS	1	0.916	0.974	6.818	-30.105	-30.105	0.000	0.000	0.000	0.000
203	A	240	GLY	0	-0.011	-0.010	8.277	0.329	0.329	0.000	0.000	0.000	0.000
204	A	241	VAL	0	-0.021	-0.017	7.493	-1.198	-1.198	0.000	0.000	0.000	0.000
205	A	242	GLU	-1	-0.840	-0.922	3.076	71.647	72.682	0.472	-0.401	-1.106	0.000
206	A	243	ASP	-1	-0.918	-0.969	6.821	29.383	29.383	0.000	0.000	0.000	0.000
207	A	244	ASN	0	0.007	0.008	10.128	-3.402	-3.402	0.000	0.000	0.000	0.000
208	A	245	ALA	0	-0.004	0.011	12.186	-2.412	-2.412	0.000	0.000	0.000	0.000
209	A	246	LEU	0	-0.003	0.015	14.603	0.151	0.151	0.000	0.000	0.000	0.000
210	A	247	TYR	0	-0.034	-0.059	17.842	-0.054	-0.054	0.000	0.000	0.000	0.000
211	A	248	ILE	0	0.023	0.020	13.101	0.575	0.575	0.000	0.000	0.000	0.000
212	A	249	ILE	0	0.016	-0.007	16.842	-0.525	-0.525	0.000	0.000	0.000	0.000
213	A	250	PRO	0	-0.030	0.003	16.456	-0.358	-0.358	0.000	0.000	0.000	0.000
214	A	251	TYR	0	0.019	-0.008	18.531	-0.198	-0.198	0.000	0.000	0.000	0.000
215	A	252	PRO	0	0.006	-0.001	21.100	-0.501	-0.501	0.000	0.000	0.000	0.000
216	A	253	GLU	-1	-0.868	-0.940	23.830	12.405	12.405	0.000	0.000	0.000	0.000
217	A	254	VAL	0	-0.018	-0.014	24.975	-0.459	-0.459	0.000	0.000	0.000	0.000
218	A	255	ARG	1	0.932	0.976	23.941	-12.603	-12.603	0.000	0.000	0.000	0.000
219	A	256	GLU	-1	-0.874	-0.929	27.806	9.132	9.132	0.000	0.000	0.000	0.000
220	A	257	GLY	0	0.001	-0.008	31.265	-0.282	-0.282	0.000	0.000	0.000	0.000
221	A	258	LEU	0	-0.009	-0.015	26.076	-0.215	-0.215	0.000	0.000	0.000	0.000
222	A	259	GLU	-1	-0.923	-0.958	29.945	10.274	10.274	0.000	0.000	0.000	0.000
223	A	260	LYS	1	0.925	0.967	32.021	-8.518	-8.518	0.000	0.000	0.000	0.000
224	A	261	HIS	0	-0.039	-0.024	32.571	-0.468	-0.468	0.000	0.000	0.000	0.000
225	A	262	PHE	0	0.023	-0.004	28.173	-0.164	-0.164	0.000	0.000	0.000	0.000
226	A	263	GLN	0	-0.026	-0.014	34.048	0.071	0.071	0.000	0.000	0.000	0.000
227	A	264	ALA	0	-0.002	0.011	36.885	-0.242	-0.242	0.000	0.000	0.000	0.000
228	A	265	ILE	0	-0.016	-0.003	34.641	-0.203	-0.203	0.000	0.000	0.000	0.000
229	A	266	ILE	0	-0.008	-0.009	35.062	-0.159	-0.159	0.000	0.000	0.000	0.000
230	A	267	ASP	-1	-0.871	-0.934	38.703	7.694	7.694	0.000	0.000	0.000	0.000
231	A	268	SER	0	-0.102	-0.046	41.413	-0.269	-0.269	0.000	0.000	0.000	0.000
232	A	269	VAL	0	-0.095	-0.031	39.883	-0.135	-0.135	0.000	0.000	0.000	0.000
233	A	270	ALA	0	-0.018	-0.002	43.044	-0.106	-0.106	0.000	0.000	0.000	0.000
234	A	271	PRO	0	0.007	0.000	46.012	0.075	0.075	0.000	0.000	0.000	0.000
235	A	272	MET	0	-0.018	-0.006	45.769	-0.118	-0.118	0.000	0.000	0.000	0.000

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