FMO DATABASE

FMODB ID: MV18Z

Calculation Name: 2GHP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GHP

Chain ID: A

ChEMBL ID:

UniProt ID: P49960

Base Structure: X-ray

Registration Date: 2023-09-19

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	-2829498.963137
FMO2-HF: Nuclear repulsion	2734985.003423
FMO2-HF: Total energy	-94513.959714
FMO2-MP2: Total energy	-94788.74131

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:41:THR)

Summations of interaction energy for fragment #1(A:41: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.
-8.513	-4.174	6.416	-2.824	-7.928	-0.023

Interaction energy analysis for fragmet #1(A:41:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / 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	43	VAL	0	-0.014	-0.007	3.805	1.400	2.951	-0.022	-0.704	-0.825	0.003
4	A	44	LEU	0	-0.012	0.000	6.471	-0.369	-0.369	0.000	0.000	0.000	0.000
5	A	45	VAL	0	-0.017	-0.015	10.207	0.017	0.017	0.000	0.000	0.000	0.000
6	A	46	LYS	1	0.984	0.980	12.931	-0.293	-0.293	0.000	0.000	0.000	0.000
7	A	47	ASN	0	-0.012	-0.028	16.330	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	48	LEU	0	0.036	0.027	15.483	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	49	PRO	0	0.079	0.047	19.573	0.020	0.020	0.000	0.000	0.000	0.000
10	A	50	LYS	1	1.035	1.007	22.514	0.006	0.006	0.000	0.000	0.000	0.000
11	A	51	SER	0	-0.027	-0.006	24.566	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	52	TYR	0	-0.018	-0.029	18.836	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	53	ASN	0	0.072	0.025	20.376	0.004	0.004	0.000	0.000	0.000	0.000
14	A	54	GLN	0	0.118	0.037	15.574	0.039	0.039	0.000	0.000	0.000	0.000
15	A	55	ASN	0	0.023	0.024	16.270	-0.082	-0.082	0.000	0.000	0.000	0.000
16	A	56	LYS	1	0.922	0.963	18.228	0.176	0.176	0.000	0.000	0.000	0.000
17	A	57	VAL	0	0.027	0.020	13.851	0.011	0.011	0.000	0.000	0.000	0.000
18	A	58	TYR	0	0.040	0.018	12.330	0.036	0.036	0.000	0.000	0.000	0.000
19	A	59	LYS	1	0.892	0.934	14.553	0.343	0.343	0.000	0.000	0.000	0.000
20	A	60	TYR	0	-0.030	-0.004	15.144	0.002	0.002	0.000	0.000	0.000	0.000
21	A	61	PHE	0	0.041	0.004	11.018	0.040	0.040	0.000	0.000	0.000	0.000
22	A	62	LYS	1	0.959	1.008	11.648	0.429	0.429	0.000	0.000	0.000	0.000
23	A	63	HIS	0	-0.033	-0.031	12.760	-0.050	-0.050	0.000	0.000	0.000	0.000
24	A	64	CYS	0	-0.094	-0.020	9.261	0.180	0.180	0.000	0.000	0.000	0.000
25	A	65	GLY	0	0.060	0.034	8.487	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	66	PRO	0	-0.006	-0.003	8.238	0.013	0.013	0.000	0.000	0.000	0.000
27	A	67	ILE	0	-0.051	-0.028	7.168	-0.811	-0.811	0.000	0.000	0.000	0.000
28	A	68	ILE	0	-0.014	-0.004	4.429	0.386	0.469	-0.001	-0.003	-0.078	0.000
29	A	69	HIS	0	0.035	0.029	7.427	0.637	0.637	0.000	0.000	0.000	0.000
30	A	70	VAL	0	-0.065	-0.043	8.888	-0.208	-0.208	0.000	0.000	0.000	0.000
31	A	71	ASP	-1	-0.827	-0.899	11.434	-0.374	-0.374	0.000	0.000	0.000	0.000
32	A	72	VAL	0	-0.057	-0.031	13.840	0.026	0.026	0.000	0.000	0.000	0.000
33	A	73	ALA	0	0.013	0.015	16.836	0.015	0.015	0.000	0.000	0.000	0.000
34	A	74	ASP	-1	-0.813	-0.884	19.156	-0.047	-0.047	0.000	0.000	0.000	0.000
35	A	75	SER	0	-0.010	0.000	21.925	0.021	0.021	0.000	0.000	0.000	0.000
36	A	76	LEU	0	0.092	0.039	22.838	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	77	LYS	1	0.953	0.976	25.517	-0.099	-0.099	0.000	0.000	0.000	0.000
38	A	78	LYS	1	0.879	0.928	25.819	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	79	ASN	0	-0.026	-0.010	26.192	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	80	PHE	0	-0.033	-0.004	19.738	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	81	ARG	1	0.812	0.893	19.454	0.122	0.122	0.000	0.000	0.000	0.000
42	A	82	PHE	0	0.037	0.014	15.561	0.016	0.016	0.000	0.000	0.000	0.000
43	A	83	ALA	0	-0.021	-0.026	13.661	-0.059	-0.059	0.000	0.000	0.000	0.000
44	A	84	ARG	1	0.800	0.896	7.521	0.421	0.421	0.000	0.000	0.000	0.000
45	A	85	ILE	0	-0.022	-0.011	7.662	-0.083	-0.083	0.000	0.000	0.000	0.000
46	A	86	GLU	-1	-0.804	-0.890	3.927	-1.965	-1.667	0.000	-0.047	-0.250	0.000
47	A	87	PHE	0	0.005	-0.001	3.124	0.974	1.676	0.033	-0.156	-0.579	0.000
48	A	88	ALA	0	0.020	0.012	2.248	-11.301	-9.298	1.305	-1.648	-1.660	-0.021
49	A	89	ARG	1	0.895	0.938	3.431	1.414	1.937	0.016	-0.141	-0.397	0.000
50	A	90	TYR	0	0.070	0.019	2.133	-2.913	-1.825	4.496	-2.253	-3.331	-0.003
51	A	91	ASP	-1	-0.811	-0.909	2.927	1.060	-1.284	0.121	2.455	-0.231	-0.001
52	A	92	GLY	0	0.017	0.014	5.281	0.224	0.224	0.000	0.000	0.000	0.000
53	A	93	ALA	0	0.000	-0.009	2.773	0.093	0.469	0.469	-0.318	-0.528	-0.001
54	A	94	LEU	0	-0.011	-0.005	4.678	0.625	0.684	-0.001	-0.009	-0.049	0.000
55	A	95	ALA	0	0.062	0.033	6.782	0.132	0.132	0.000	0.000	0.000	0.000
56	A	96	ALA	0	-0.017	-0.011	7.681	0.131	0.131	0.000	0.000	0.000	0.000
57	A	97	ILE	0	0.029	0.015	6.323	0.098	0.098	0.000	0.000	0.000	0.000
58	A	98	THR	0	-0.057	-0.026	9.827	0.031	0.031	0.000	0.000	0.000	0.000
59	A	99	LYS	1	0.898	0.944	12.341	0.375	0.375	0.000	0.000	0.000	0.000
60	A	100	THR	0	0.002	0.006	13.143	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	101	HIS	1	0.825	0.874	14.861	-0.207	-0.207	0.000	0.000	0.000	0.000
62	A	102	LYS	1	0.969	1.002	17.314	0.086	0.086	0.000	0.000	0.000	0.000
63	A	103	VAL	0	0.037	0.021	19.356	0.009	0.009	0.000	0.000	0.000	0.000
64	A	104	VAL	0	-0.036	-0.011	18.301	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	105	GLY	0	-0.018	-0.016	21.707	0.016	0.016	0.000	0.000	0.000	0.000
66	A	106	GLN	0	0.002	-0.006	25.159	0.007	0.007	0.000	0.000	0.000	0.000
67	A	107	ASN	0	-0.048	-0.016	22.381	0.006	0.006	0.000	0.000	0.000	0.000
68	A	108	GLU	-1	-0.802	-0.866	20.570	0.097	0.097	0.000	0.000	0.000	0.000
69	A	109	ILE	0	-0.031	-0.009	14.940	0.017	0.017	0.000	0.000	0.000	0.000
70	A	110	ILE	0	0.008	0.010	14.422	0.028	0.028	0.000	0.000	0.000	0.000
71	A	111	VAL	0	-0.039	-0.023	9.383	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	112	SER	0	-0.015	-0.006	9.788	0.065	0.065	0.000	0.000	0.000	0.000
73	A	113	HIS	0	0.074	0.029	4.804	0.918	0.918	0.000	0.000	0.000	0.000
74	A	114	LEU	0	-0.028	-0.010	6.291	-0.510	-0.510	0.000	0.000	0.000	0.000
75	A	115	THR	0	-0.010	-0.011	6.309	0.980	0.980	0.000	0.000	0.000	0.000
76	A	116	GLU	-1	-0.829	-0.910	8.196	0.742	0.742	0.000	0.000	0.000	0.000
77	A	117	CYS	0	-0.042	-0.012	10.351	-0.261	-0.261	0.000	0.000	0.000	0.000
78	A	118	THR	0	-0.011	-0.015	10.500	-0.041	-0.041	0.000	0.000	0.000	0.000
79	A	119	LEU	0	0.011	0.019	12.778	0.014	0.014	0.000	0.000	0.000	0.000
80	A	120	TRP	0	0.000	0.003	15.987	-0.054	-0.054	0.000	0.000	0.000	0.000
81	A	121	MET	0	-0.038	-0.014	17.983	0.005	0.005	0.000	0.000	0.000	0.000
82	A	122	THR	0	-0.017	-0.029	21.562	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	123	ASN	0	-0.015	-0.001	24.464	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	124	PHE	0	0.006	0.014	23.258	0.000	0.000	0.000	0.000	0.000	0.000
85	A	125	PRO	0	0.049	0.030	28.871	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	126	PRO	0	0.027	0.006	30.100	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	127	SER	0	0.020	0.022	30.465	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	128	TYR	0	-0.008	0.005	27.327	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	129	THR	0	0.016	-0.008	26.306	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	130	GLN	0	0.047	-0.005	18.791	0.023	0.023	0.000	0.000	0.000	0.000
91	A	131	ARG	1	0.896	0.965	23.531	0.043	0.043	0.000	0.000	0.000	0.000
92	A	132	ASN	0	0.088	0.064	26.065	0.001	0.001	0.000	0.000	0.000	0.000
93	A	133	ILE	0	0.050	0.027	21.358	0.013	0.013	0.000	0.000	0.000	0.000
94	A	134	ARG	1	0.832	0.906	18.683	0.012	0.012	0.000	0.000	0.000	0.000
95	A	135	ASP	-1	-0.868	-0.954	23.791	0.036	0.036	0.000	0.000	0.000	0.000
96	A	136	LEU	0	0.054	0.046	25.453	0.008	0.008	0.000	0.000	0.000	0.000
97	A	137	LEU	0	0.001	-0.010	19.760	0.013	0.013	0.000	0.000	0.000	0.000
98	A	138	GLN	0	-0.058	-0.026	24.141	0.002	0.002	0.000	0.000	0.000	0.000
99	A	139	ASP	-1	-0.884	-0.926	26.337	0.083	0.083	0.000	0.000	0.000	0.000
100	A	140	ILE	0	-0.092	-0.035	24.006	0.003	0.003	0.000	0.000	0.000	0.000
101	A	141	ASN	0	-0.107	-0.070	26.429	0.012	0.012	0.000	0.000	0.000	0.000
102	A	142	VAL	0	0.031	0.022	20.249	0.020	0.020	0.000	0.000	0.000	0.000
103	A	143	VAL	0	-0.025	-0.016	18.570	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	144	ALA	0	0.032	0.022	18.225	0.044	0.044	0.000	0.000	0.000	0.000
105	A	145	LEU	0	-0.063	-0.038	11.801	-0.075	-0.075	0.000	0.000	0.000	0.000
106	A	146	SER	0	-0.003	-0.010	12.267	-0.049	-0.049	0.000	0.000	0.000	0.000
107	A	147	ILE	0	0.028	0.008	15.261	0.082	0.082	0.000	0.000	0.000	0.000
108	A	148	ARG	1	0.846	0.925	10.996	-0.304	-0.304	0.000	0.000	0.000	0.000
109	A	149	LEU	0	0.002	-0.009	16.726	0.046	0.046	0.000	0.000	0.000	0.000
110	A	150	PRO	0	0.039	0.031	18.417	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	158	ARG	1	0.893	0.947	27.010	-0.078	-0.078	0.000	0.000	0.000	0.000
112	A	159	ARG	1	0.878	0.938	23.868	0.004	0.004	0.000	0.000	0.000	0.000
113	A	160	PHE	0	0.018	0.007	17.934	0.017	0.017	0.000	0.000	0.000	0.000
114	A	161	ALA	0	-0.030	-0.010	19.297	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	162	TYR	0	-0.036	-0.029	13.830	0.012	0.012	0.000	0.000	0.000	0.000
116	A	163	ILE	0	-0.014	-0.015	15.566	-0.078	-0.078	0.000	0.000	0.000	0.000
117	A	164	ASP	-1	-0.795	-0.847	10.044	0.759	0.759	0.000	0.000	0.000	0.000
118	A	165	VAL	0	0.026	0.008	13.432	-0.128	-0.128	0.000	0.000	0.000	0.000
119	A	166	THR	0	-0.044	-0.034	13.515	0.079	0.079	0.000	0.000	0.000	0.000
120	A	167	SER	0	-0.082	-0.064	14.895	0.053	0.053	0.000	0.000	0.000	0.000
121	A	168	LYS	1	0.946	0.943	12.021	-1.314	-1.314	0.000	0.000	0.000	0.000
122	A	169	GLU	-1	-0.891	-0.936	15.729	0.378	0.378	0.000	0.000	0.000	0.000
123	A	170	ASP	-1	-0.820	-0.892	17.940	0.355	0.355	0.000	0.000	0.000	0.000
124	A	171	ALA	0	-0.004	-0.007	15.673	-0.039	-0.039	0.000	0.000	0.000	0.000
125	A	172	ARG	1	0.953	0.977	17.825	-0.493	-0.493	0.000	0.000	0.000	0.000
126	A	173	TYR	0	0.041	0.016	20.442	-0.048	-0.048	0.000	0.000	0.000	0.000
127	A	174	CYS	0	-0.005	0.001	20.392	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	175	VAL	0	-0.040	-0.028	20.042	-0.032	-0.032	0.000	0.000	0.000	0.000
129	A	176	GLU	-1	-0.983	-0.993	22.851	0.248	0.248	0.000	0.000	0.000	0.000
130	A	177	LYS	1	0.897	0.965	25.802	-0.199	-0.199	0.000	0.000	0.000	0.000
131	A	178	LEU	0	-0.004	0.001	23.598	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	179	ASN	0	0.000	0.002	25.531	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	180	GLY	0	0.009	0.001	27.339	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	181	LEU	0	-0.009	0.002	29.445	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	182	LYS	1	0.942	0.965	31.526	-0.092	-0.092	0.000	0.000	0.000	0.000
136	A	183	ILE	0	0.010	0.005	29.487	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	184	GLU	-1	-0.879	-0.965	33.771	0.037	0.037	0.000	0.000	0.000	0.000
138	A	185	GLY	0	-0.013	0.001	36.708	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	186	TYR	0	-0.023	0.002	31.961	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	187	THR	0	-0.040	-0.016	31.476	0.003	0.003	0.000	0.000	0.000	0.000
141	A	188	LEU	0	0.018	0.016	25.917	0.001	0.001	0.000	0.000	0.000	0.000
142	A	189	VAL	0	0.016	0.007	24.658	0.012	0.012	0.000	0.000	0.000	0.000
143	A	190	THR	0	-0.029	-0.031	20.763	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	191	LYS	1	0.908	0.974	20.090	-0.274	-0.274	0.000	0.000	0.000	0.000
145	A	192	VAL	0	0.017	0.003	15.189	0.002	0.002	0.000	0.000	0.000	0.000
146	A	193	SER	0	-0.092	-0.064	12.858	0.010	0.010	0.000	0.000	0.000	0.000
147	A	194	ASN	0	0.008	0.001	14.658	0.111	0.111	0.000	0.000	0.000	0.000
148	A	195	PRO	0	0.025	0.023	10.053	-0.044	-0.044	0.000	0.000	0.000	0.000
149	A	196	LEU	0	0.016	0.005	10.912	-0.138	-0.138	0.000	0.000	0.000	0.000
150	A	206	THR	0	0.029	-0.002	19.802	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	207	LEU	0	0.021	0.003	20.911	0.018	0.018	0.000	0.000	0.000	0.000
152	A	208	GLU	-1	-0.809	-0.878	22.364	0.299	0.299	0.000	0.000	0.000	0.000
153	A	209	GLY	0	0.012	0.003	21.290	0.034	0.034	0.000	0.000	0.000	0.000
154	A	210	ARG	1	0.755	0.841	18.594	-0.220	-0.220	0.000	0.000	0.000	0.000
155	A	211	GLU	-1	-0.853	-0.907	22.331	0.133	0.133	0.000	0.000	0.000	0.000
156	A	212	ILE	0	0.008	0.016	26.141	0.010	0.010	0.000	0.000	0.000	0.000
157	A	213	MET	0	0.005	0.006	28.662	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	214	ILE	0	0.003	0.005	31.686	0.003	0.003	0.000	0.000	0.000	0.000
159	A	215	ARG	1	0.938	0.937	34.701	-0.117	-0.117	0.000	0.000	0.000	0.000
160	A	216	ASN	0	0.016	0.002	38.234	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	217	LEU	0	0.021	0.035	37.020	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	218	SER	0	0.014	-0.031	41.356	0.000	0.000	0.000	0.000	0.000	0.000
163	A	219	THR	0	0.015	-0.019	43.499	0.002	0.002	0.000	0.000	0.000	0.000
164	A	220	GLU	-1	-0.882	-0.923	44.656	0.037	0.037	0.000	0.000	0.000	0.000
165	A	221	LEU	0	-0.011	0.005	40.220	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	222	LEU	0	-0.085	-0.016	39.258	0.003	0.003	0.000	0.000	0.000	0.000
167	A	223	ASP	-1	-0.807	-0.921	39.266	0.028	0.028	0.000	0.000	0.000	0.000
168	A	224	GLU	-1	-0.797	-0.898	33.379	0.050	0.050	0.000	0.000	0.000	0.000
169	A	225	ASN	0	0.007	-0.006	34.700	0.003	0.003	0.000	0.000	0.000	0.000
170	A	226	LEU	0	0.055	0.041	35.195	0.001	0.001	0.000	0.000	0.000	0.000
171	A	227	LEU	0	-0.036	-0.015	33.474	0.005	0.005	0.000	0.000	0.000	0.000
172	A	228	ARG	1	0.875	0.917	28.421	-0.036	-0.036	0.000	0.000	0.000	0.000
173	A	229	GLU	-1	-0.918	-0.956	30.610	0.021	0.021	0.000	0.000	0.000	0.000
174	A	230	SER	0	-0.069	-0.037	31.791	0.001	0.001	0.000	0.000	0.000	0.000
175	A	231	PHE	0	-0.047	-0.041	28.256	0.009	0.009	0.000	0.000	0.000	0.000
176	A	232	GLU	-1	-0.884	-0.936	26.367	0.036	0.036	0.000	0.000	0.000	0.000
177	A	233	GLY	0	-0.033	-0.010	25.173	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	234	PHE	0	-0.042	-0.036	23.855	0.005	0.005	0.000	0.000	0.000	0.000
179	A	235	GLY	0	-0.009	-0.009	20.832	0.032	0.032	0.000	0.000	0.000	0.000
180	A	236	SER	0	-0.009	-0.031	19.288	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	237	ILE	0	-0.031	-0.014	22.078	0.026	0.026	0.000	0.000	0.000	0.000
182	A	238	GLU	-1	-0.838	-0.891	21.603	0.157	0.157	0.000	0.000	0.000	0.000
183	A	239	LYS	1	0.894	0.931	24.720	-0.097	-0.097	0.000	0.000	0.000	0.000
184	A	240	ILE	0	0.021	0.024	28.293	0.012	0.012	0.000	0.000	0.000	0.000
185	A	241	ASN	0	-0.045	-0.024	31.364	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	242	ILE	0	0.075	0.040	33.841	0.006	0.006	0.000	0.000	0.000	0.000
187	A	243	PRO	0	-0.045	-0.016	36.956	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	244	ALA	0	0.038	0.014	39.658	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	245	GLY	0	0.003	0.017	42.773	0.002	0.002	0.000	0.000	0.000	0.000
190	A	246	GLN	0	0.047	0.004	40.110	0.003	0.003	0.000	0.000	0.000	0.000
191	A	247	LYS	1	0.865	0.959	44.555	-0.040	-0.040	0.000	0.000	0.000	0.000
192	A	248	GLU	-1	-0.846	-0.927	48.730	0.040	0.040	0.000	0.000	0.000	0.000
193	A	249	HIS	0	-0.008	0.010	47.665	0.001	0.001	0.000	0.000	0.000	0.000
194	A	250	SER	0	-0.059	-0.050	46.026	0.004	0.004	0.000	0.000	0.000	0.000
195	A	251	PHE	0	0.031	0.001	47.298	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	252	ASN	0	-0.036	-0.022	46.341	0.001	0.001	0.000	0.000	0.000	0.000
197	A	253	ASN	0	0.008	-0.001	43.702	0.005	0.005	0.000	0.000	0.000	0.000
198	A	254	CYS	0	-0.045	0.001	42.292	0.003	0.003	0.000	0.000	0.000	0.000
199	A	255	CYS	0	-0.041	-0.026	37.500	0.005	0.005	0.000	0.000	0.000	0.000
200	A	256	ALA	0	0.050	0.024	35.027	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	257	PHE	0	-0.022	-0.019	31.351	0.005	0.005	0.000	0.000	0.000	0.000
202	A	258	MET	0	-0.006	0.015	27.360	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	259	VAL	0	-0.006	0.007	23.755	0.016	0.016	0.000	0.000	0.000	0.000
204	A	260	PHE	0	0.034	0.011	21.503	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	261	GLU	-1	-0.812	-0.895	18.092	0.125	0.125	0.000	0.000	0.000	0.000
206	A	262	ASN	0	-0.033	-0.007	15.687	0.051	0.051	0.000	0.000	0.000	0.000
207	A	263	LYS	1	0.955	0.963	15.617	-0.595	-0.595	0.000	0.000	0.000	0.000
208	A	264	ASP	-1	-0.731	-0.809	14.970	0.510	0.510	0.000	0.000	0.000	0.000
209	A	265	SER	0	-0.026	-0.031	18.087	-0.043	-0.043	0.000	0.000	0.000	0.000
210	A	266	ALA	0	0.022	0.023	20.636	-0.023	-0.023	0.000	0.000	0.000	0.000
211	A	267	GLU	-1	-0.911	-0.977	20.679	0.277	0.277	0.000	0.000	0.000	0.000
212	A	268	ARG	1	0.793	0.910	17.294	-0.262	-0.262	0.000	0.000	0.000	0.000
213	A	269	ALA	0	0.050	0.029	23.798	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	270	LEU	0	0.013	0.015	25.835	-0.017	-0.017	0.000	0.000	0.000	0.000
215	A	271	GLN	0	-0.064	-0.046	25.836	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	272	MET	0	-0.028	0.003	29.419	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	273	ASN	0	-0.001	0.014	31.708	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	274	ARG	1	0.792	0.864	33.636	-0.086	-0.086	0.000	0.000	0.000	0.000
219	A	275	SER	0	-0.044	-0.025	34.841	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	276	LEU	0	-0.006	-0.002	36.941	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	277	LEU	0	0.009	0.005	35.957	0.000	0.000	0.000	0.000	0.000	0.000
222	A	278	GLY	0	0.036	0.016	39.073	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	279	ASN	0	-0.024	-0.024	42.138	0.001	0.001	0.000	0.000	0.000	0.000
224	A	280	ARG	1	0.871	0.928	42.549	-0.057	-0.057	0.000	0.000	0.000	0.000
225	A	281	GLU	-1	-0.800	-0.849	39.831	0.081	0.081	0.000	0.000	0.000	0.000
226	A	282	ILE	0	0.004	0.013	34.770	0.001	0.001	0.000	0.000	0.000	0.000
227	A	283	SER	0	-0.022	-0.005	36.469	0.005	0.005	0.000	0.000	0.000	0.000
228	A	284	VAL	0	-0.001	-0.011	30.223	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	285	SER	0	-0.028	-0.012	30.510	0.005	0.005	0.000	0.000	0.000	0.000
230	A	286	LEU	0	0.033	0.009	24.682	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	287	ALA	0	-0.040	-0.007	28.468	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	288	ASP	-1	-0.882	-0.934	28.979	0.165	0.165	0.000	0.000	0.000	0.000
233	A	289	LYS	1	0.783	0.870	24.991	-0.271	-0.271	0.000	0.000	0.000	0.000
234	A	290	LYS	1	0.829	0.894	29.179	-0.161	-0.161	0.000	0.000	0.000	0.000
235	A	291	PRO	0	0.025	0.026	31.022	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:THR)