FMO DATABASE

FMODB ID: 5JJNZ

Calculation Name: 4GVP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GVP

Chain ID: A

ChEMBL ID:

UniProt ID: Q7A2Q1

Base Structure: X-ray

Registration Date: 2023-09-21

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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2420967.625002
FMO2-HF: Nuclear repulsion	2338197.371483
FMO2-HF: Total energy	-82770.253519
FMO2-MP2: Total energy	-83009.567722

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:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-36.525	-38.184	23.299	-11.465	-10.175	-0.098

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.055 / q_NPA : -0.056

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	LYS	1	0.849	0.919	3.871	0.835	2.697	-0.007	-0.815	-1.040	0.004
4	A	5	VAL	0	-0.011	-0.013	5.376	1.094	1.157	-0.001	-0.003	-0.058	0.000
5	A	6	LEU	0	-0.018	0.007	8.161	-0.092	-0.092	0.000	0.000	0.000	0.000
6	A	7	PHE	0	-0.017	-0.027	11.519	0.147	0.147	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.032	-0.017	13.837	0.033	0.033	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.791	-0.905	17.605	-0.411	-0.411	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.830	-0.913	20.290	-0.384	-0.384	0.000	0.000	0.000	0.000
10	A	11	HIS	0	0.005	0.014	23.108	0.007	0.007	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.811	-0.884	21.184	-0.566	-0.566	0.000	0.000	0.000	0.000
12	A	13	MET	0	-0.025	-0.018	20.915	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.009	0.000	20.287	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.754	0.844	16.397	0.658	0.658	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.032	0.013	16.456	-0.074	-0.074	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.016	-0.006	16.855	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.021	-0.016	14.036	0.008	0.008	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.009	-0.018	12.436	-0.112	-0.112	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.027	-0.002	12.125	-0.120	-0.120	0.000	0.000	0.000	0.000
20	A	21	TYR	0	-0.030	-0.002	12.268	0.099	0.099	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.001	-0.001	8.994	0.069	0.069	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.004	-0.013	8.181	-0.080	-0.080	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.089	-0.050	8.744	0.095	0.095	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.041	-0.016	6.924	0.493	0.493	0.000	0.000	0.000	0.000
25	A	26	SER	0	0.028	0.005	4.891	-0.828	-0.711	-0.001	-0.018	-0.098	0.000
26	A	27	ASP	-1	-0.807	-0.868	2.287	1.397	2.370	1.833	-1.186	-1.620	-0.006
27	A	28	ILE	0	-0.036	-0.015	2.586	-2.798	-1.719	1.759	-0.998	-1.840	-0.020
28	A	29	GLU	-1	-0.842	-0.894	1.620	-32.354	-38.108	19.717	-8.439	-5.524	-0.076
29	A	30	VAL	0	-0.020	-0.010	4.477	0.384	0.385	-0.001	-0.006	0.005	0.000
30	A	31	VAL	0	-0.010	0.002	6.152	0.236	0.236	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.011	0.005	8.599	0.387	0.387	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.810	-0.876	12.340	-1.036	-1.036	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.007	-0.007	15.100	0.044	0.044	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.003	-0.001	18.717	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.025	0.009	21.705	0.046	0.046	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.085	0.010	21.732	-0.049	-0.049	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.920	0.948	22.523	0.332	0.332	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.802	-0.878	19.770	-0.598	-0.598	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.010	0.017	18.025	-0.064	-0.064	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.007	-0.012	18.206	-0.045	-0.045	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.046	-0.011	19.981	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.881	0.911	15.325	0.737	0.737	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.009	0.013	14.811	-0.128	-0.128	0.000	0.000	0.000	0.000
44	A	45	HIS	0	-0.026	-0.031	15.361	-0.048	-0.048	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.996	-0.990	16.184	-0.673	-0.673	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.028	-0.026	11.073	0.018	0.018	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.801	0.913	10.636	0.475	0.475	0.000	0.000	0.000	0.000
48	A	49	PRO	0	0.009	0.021	9.096	-0.162	-0.162	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.805	-0.900	6.097	-2.445	-2.445	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.054	-0.025	9.127	0.373	0.373	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.015	0.010	10.603	-0.222	-0.222	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.033	0.002	12.541	0.140	0.140	0.000	0.000	0.000	0.000
53	A	54	MET	0	0.001	-0.007	14.275	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.759	-0.865	17.871	-0.312	-0.312	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.012	-0.019	21.203	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.086	-0.049	24.307	0.022	0.022	0.000	0.000	0.000	0.000
57	A	58	MET	0	0.019	0.026	22.001	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.957	-0.966	25.977	-0.262	-0.262	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.816	-0.904	26.187	-0.352	-0.352	0.000	0.000	0.000	0.000
60	A	61	MET	0	-0.086	-0.033	25.780	0.013	0.013	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.717	-0.823	26.477	-0.266	-0.266	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.043	-0.004	23.086	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.017	-0.002	22.989	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.855	-0.911	25.535	-0.243	-0.243	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.032	0.008	21.980	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.041	-0.037	20.459	-0.042	-0.042	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.022	-0.016	21.968	0.005	0.005	0.000	0.000	0.000	0.000
68	A	69	GLN	0	-0.065	-0.056	24.429	0.008	0.008	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.009	0.021	17.730	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.789	0.870	16.791	0.398	0.398	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.826	0.912	21.109	0.311	0.311	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.871	-0.921	21.898	-0.285	-0.285	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.071	-0.042	16.852	0.003	0.003	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.017	0.012	17.172	-0.052	-0.052	0.000	0.000	0.000	0.000
75	A	76	GLN	0	-0.046	-0.034	13.952	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.030	0.016	12.779	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.861	0.928	12.118	0.388	0.388	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.001	-0.006	14.040	-0.113	-0.113	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.035	-0.020	13.624	0.089	0.089	0.000	0.000	0.000	0.000
80	A	81	MET	0	-0.033	-0.001	16.408	-0.030	-0.030	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.011	0.003	16.887	0.039	0.039	0.000	0.000	0.000	0.000
82	A	83	THR	0	0.062	0.009	20.540	0.004	0.004	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.002	0.005	24.306	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	PHE	0	-0.007	-0.004	27.048	0.018	0.018	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.009	0.009	25.265	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.810	-0.901	28.983	-0.130	-0.130	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.830	-0.898	30.495	-0.100	-0.100	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.806	0.874	31.095	0.138	0.138	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.742	-0.839	29.130	-0.173	-0.173	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.006	0.001	25.237	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.014	-0.027	27.038	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.789	0.868	28.983	0.199	0.199	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.028	0.017	24.176	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.036	-0.021	23.634	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.804	-0.891	25.630	-0.118	-0.118	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.013	0.018	25.364	0.005	0.005	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.010	-0.011	22.707	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.022	-0.009	19.983	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.766	-0.845	16.694	-0.314	-0.314	0.000	0.000	0.000	0.000
100	A	101	SER	0	0.024	-0.004	16.066	0.079	0.079	0.000	0.000	0.000	0.000
101	A	102	TYR	0	-0.007	-0.001	18.842	-0.045	-0.045	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.018	-0.012	17.439	0.042	0.042	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.026	0.015	21.662	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.770	0.854	20.697	0.384	0.384	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.003	-0.004	21.888	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.068	-0.032	18.674	0.037	0.037	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.027	-0.044	19.119	-0.039	-0.039	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.090	0.031	15.530	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.887	0.932	14.329	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.840	-0.880	14.205	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.024	0.013	13.647	0.008	0.008	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.025	0.020	10.327	-0.066	-0.066	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.859	-0.937	10.246	0.251	0.251	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.006	0.010	12.325	0.028	0.028	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.024	0.024	8.034	0.007	0.007	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.774	0.856	7.146	-0.458	-0.458	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.794	0.894	9.129	-0.055	-0.055	0.000	0.000	0.000	0.000
118	A	119	THR	0	0.029	0.001	12.622	0.054	0.054	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.072	-0.045	7.924	0.022	0.022	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.784	0.884	9.859	-0.382	-0.382	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.001	0.006	10.969	0.048	0.048	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.856	-0.904	14.213	0.203	0.203	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.011	-0.005	16.003	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.089	-0.046	15.887	0.053	0.053	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.032	-0.006	19.014	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.753	-0.878	22.258	-0.137	-0.137	0.000	0.000	0.000	0.000
127	A	128	PRO	0	0.012	-0.004	23.660	0.014	0.014	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.951	-0.969	26.196	-0.066	-0.066	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.041	-0.028	26.538	0.003	0.003	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.027	0.012	22.856	0.006	0.006	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.001	-0.012	26.327	0.005	0.005	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.853	0.914	29.189	0.080	0.080	0.000	0.000	0.000	0.000
133	A	134	MET	0	0.026	0.029	25.871	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.978	0.990	21.923	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	136	ASN	0	-0.020	-0.011	26.967	0.010	0.010	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.758	0.865	29.080	0.090	0.090	0.000	0.000	0.000	0.000
137	A	138	MET	0	0.009	0.000	21.625	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.870	0.924	27.273	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.864	0.909	29.271	0.021	0.021	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.893	0.938	25.957	0.123	0.123	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.023	0.021	27.135	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.789	-0.872	28.906	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.062	-0.003	32.141	0.003	0.003	0.000	0.000	0.000	0.000
144	A	145	TYR	0	0.012	-0.008	28.695	0.002	0.002	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.927	-0.963	33.215	0.012	0.012	0.000	0.000	0.000	0.000
146	A	147	MET	0	-0.031	-0.006	35.568	0.005	0.005	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.081	-0.029	33.781	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.027	-0.051	37.867	0.006	0.006	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.888	-0.953	37.845	0.004	0.004	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.823	0.894	37.768	0.022	0.022	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.803	-0.867	37.893	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	153	MET	0	0.065	0.046	31.715	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.837	-0.905	33.711	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.054	-0.035	34.587	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.021	0.015	30.486	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.037	0.021	28.680	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.052	-0.029	30.202	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	159	ILE	0	-0.044	-0.034	31.101	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.017	0.014	26.945	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.877	0.941	26.751	0.044	0.044	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.036	0.025	28.441	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	163	TYR	0	-0.026	0.009	29.692	0.003	0.003	0.000	0.000	0.000	0.000
163	A	164	SER	0	0.016	-0.027	33.331	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	ASN	0	0.032	-0.017	36.302	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	GLN	0	0.053	0.021	39.304	0.008	0.008	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.795	-0.838	35.138	-0.089	-0.089	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.003	0.008	35.315	0.006	0.006	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.021	-0.008	38.331	0.006	0.006	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.027	-0.032	40.785	0.005	0.005	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.028	-0.002	37.783	0.004	0.004	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.020	-0.015	39.382	0.006	0.006	0.000	0.000	0.000	0.000
172	A	173	HIS	0	-0.009	0.011	41.399	0.003	0.003	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.017	0.001	42.088	0.002	0.002	0.000	0.000	0.000	0.000
174	A	175	THR	0	0.042	0.020	45.321	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	176	ILE	0	0.073	0.028	43.323	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.950	0.980	44.629	0.042	0.042	0.000	0.000	0.000	0.000
177	A	178	THR	0	0.013	0.013	45.017	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.026	0.023	39.736	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.929	0.957	41.178	0.071	0.071	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.045	-0.029	42.428	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	HIS	0	0.056	0.022	40.010	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.003	0.005	37.054	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.004	0.001	38.347	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	185	ASN	0	-0.047	-0.022	40.508	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	186	ILE	0	0.017	0.007	34.479	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.026	-0.010	34.509	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.026	-0.008	36.496	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.785	0.862	37.623	0.033	0.033	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.026	-0.001	31.413	0.004	0.004	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.845	-0.898	33.068	-0.076	-0.076	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.035	-0.002	30.623	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	193	GLN	0	0.014	-0.006	33.906	0.012	0.012	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.805	-0.891	31.809	-0.158	-0.158	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.840	0.900	32.132	0.110	0.110	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.022	-0.029	27.489	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	GLN	0	0.051	0.002	27.860	0.003	0.003	0.000	0.000	0.000	0.000
197	A	198	ALA	0	-0.010	0.005	28.294	0.004	0.004	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.043	-0.021	25.282	0.011	0.011	0.000	0.000	0.000	0.000
199	A	200	ILE	0	0.016	0.014	23.006	0.007	0.007	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.041	-0.038	23.983	0.003	0.003	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.003	-0.002	25.602	0.013	0.013	0.000	0.000	0.000	0.000
202	A	203	PHE	0	0.010	0.001	20.580	0.014	0.014	0.000	0.000	0.000	0.000
203	A	204	GLN	0	-0.020	-0.002	18.953	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	205	HIS	0	-0.076	-0.033	21.639	0.015	0.015	0.000	0.000	0.000	0.000
205	A	206	ASN	0	-0.063	-0.032	20.711	0.011	0.011	0.000	0.000	0.000	0.000
206	A	207	LEU	0	0.005	0.014	22.483	0.018	0.018	0.000	0.000	0.000	0.000
207	A	208	ILE	0	-0.029	-0.014	23.568	0.010	0.010	0.000	0.000	0.000	0.000
208	A	209	GLN	0	-0.022	-0.003	19.081	-0.022	-0.022	0.000	0.000	0.000	0.000

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