FMO DATABASE

FMODB ID: G5JZ1

Calculation Name: 1GPP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GPP

Chain ID: A

ChEMBL ID:

UniProt ID: P17255

Base Structure: X-ray

Registration Date: 2023-09-23

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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2477353.565556
FMO2-HF: Nuclear repulsion	2390508.850191
FMO2-HF: Total energy	-86844.715365
FMO2-MP2: Total energy	-87095.987346

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:SER)

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

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.
-40.412	-41.419	26.164	-12.121	-13.034	-0.024

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : 0.002

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	1	CYS	0	-0.042	-0.014	3.332	0.326	2.131	0.042	-0.856	-0.993	0.002
4	A	2	PHE	0	0.000	-0.022	5.717	0.432	0.432	0.000	0.000	0.000	0.000
5	A	3	ALA	0	0.078	0.031	9.407	0.193	0.193	0.000	0.000	0.000	0.000
6	A	4	LYS	1	0.946	0.979	12.742	0.267	0.267	0.000	0.000	0.000	0.000
7	A	5	GLY	0	0.013	0.011	14.380	0.008	0.008	0.000	0.000	0.000	0.000
8	A	6	THR	0	-0.074	-0.045	11.805	0.045	0.045	0.000	0.000	0.000	0.000
9	A	7	ASN	0	-0.038	-0.029	12.853	0.044	0.044	0.000	0.000	0.000	0.000
10	A	8	VAL	0	-0.029	-0.011	9.708	-0.144	-0.144	0.000	0.000	0.000	0.000
11	A	9	LEU	0	-0.021	-0.005	12.806	0.123	0.123	0.000	0.000	0.000	0.000
12	A	10	MET	0	0.050	0.029	12.909	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	11	ALA	0	-0.046	-0.035	14.406	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	12	ASP	-1	-0.844	-0.898	15.811	0.055	0.055	0.000	0.000	0.000	0.000
15	A	13	GLY	0	-0.033	-0.016	18.107	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	14	SER	0	-0.072	-0.051	19.209	-0.045	-0.045	0.000	0.000	0.000	0.000
17	A	15	ILE	0	-0.032	-0.035	16.714	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	16	GLU	-1	-0.793	-0.867	14.330	-0.077	-0.077	0.000	0.000	0.000	0.000
19	A	17	CYS	0	-0.048	-0.018	14.108	-0.132	-0.132	0.000	0.000	0.000	0.000
20	A	18	ILE	0	0.023	0.001	6.801	0.085	0.085	0.000	0.000	0.000	0.000
21	A	19	GLU	-1	-0.843	-0.931	10.198	-0.406	-0.406	0.000	0.000	0.000	0.000
22	A	20	ASN	0	-0.069	-0.049	12.445	0.140	0.140	0.000	0.000	0.000	0.000
23	A	21	ILE	0	-0.027	0.011	9.372	0.088	0.088	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.862	-0.934	10.622	0.494	0.494	0.000	0.000	0.000	0.000
25	A	23	VAL	0	-0.043	-0.038	9.596	0.154	0.154	0.000	0.000	0.000	0.000
26	A	24	GLY	0	0.017	0.020	11.321	-0.199	-0.199	0.000	0.000	0.000	0.000
27	A	25	ASN	0	-0.051	-0.019	11.615	-0.235	-0.235	0.000	0.000	0.000	0.000
28	A	26	LYS	1	0.821	0.871	11.879	-0.577	-0.577	0.000	0.000	0.000	0.000
29	A	27	VAL	0	0.005	0.014	8.194	-0.136	-0.136	0.000	0.000	0.000	0.000
30	A	28	MET	0	-0.010	0.010	11.612	0.111	0.111	0.000	0.000	0.000	0.000
31	A	29	GLY	0	0.080	0.032	10.999	-0.140	-0.140	0.000	0.000	0.000	0.000
32	A	30	LYS	1	0.811	0.887	11.524	0.237	0.237	0.000	0.000	0.000	0.000
33	A	31	ASP	-1	-0.823	-0.893	13.471	0.066	0.066	0.000	0.000	0.000	0.000
34	A	32	GLY	0	-0.034	-0.026	15.716	0.021	0.021	0.000	0.000	0.000	0.000
35	A	33	ARG	1	0.849	0.929	15.842	-0.146	-0.146	0.000	0.000	0.000	0.000
36	A	34	PRO	0	0.036	0.005	14.124	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	35	ARG	1	0.759	0.867	8.908	-0.320	-0.320	0.000	0.000	0.000	0.000
38	A	36	GLU	-1	-0.760	-0.850	10.689	0.852	0.852	0.000	0.000	0.000	0.000
39	A	37	VAL	0	0.003	0.007	6.702	0.661	0.661	0.000	0.000	0.000	0.000
40	A	38	ILE	0	0.026	0.003	6.756	-0.418	-0.418	0.000	0.000	0.000	0.000
41	A	39	LYS	1	0.894	0.939	4.520	-11.121	-10.934	-0.001	-0.064	-0.122	0.000
42	A	40	LEU	0	0.007	0.016	5.232	0.395	0.395	0.000	0.000	0.000	0.000
43	A	41	PRO	0	-0.051	-0.009	2.147	-0.791	-0.722	1.818	-0.756	-1.131	0.000
44	A	42	ARG	1	0.879	0.931	5.319	-0.967	-0.989	-0.001	0.000	0.024	0.000
45	A	43	GLY	0	0.010	0.017	8.184	0.279	0.279	0.000	0.000	0.000	0.000
46	A	44	SER	0	0.009	0.022	10.598	-0.096	-0.096	0.000	0.000	0.000	0.000
47	A	45	GLU	-1	-0.815	-0.899	9.622	-1.473	-1.473	0.000	0.000	0.000	0.000
48	A	46	THR	0	-0.001	-0.002	13.073	0.012	0.012	0.000	0.000	0.000	0.000
49	A	47	MET	0	0.018	0.036	10.840	-0.202	-0.202	0.000	0.000	0.000	0.000
50	A	48	TYR	0	-0.049	-0.064	13.769	0.131	0.131	0.000	0.000	0.000	0.000
51	A	49	SER	0	-0.010	0.006	14.686	-0.120	-0.120	0.000	0.000	0.000	0.000
52	A	50	VAL	0	-0.007	-0.008	13.841	0.034	0.034	0.000	0.000	0.000	0.000
53	A	51	VAL	0	0.020	0.008	17.165	0.029	0.029	0.000	0.000	0.000	0.000
54	A	52	GLN	0	0.039	0.026	20.381	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	53	LYS	1	0.787	0.870	21.881	0.462	0.462	0.000	0.000	0.000	0.000
56	A	54	SER	0	0.006	0.004	25.165	0.007	0.007	0.000	0.000	0.000	0.000
57	A	67	MET	0	-0.006	-0.017	30.738	0.004	0.004	0.000	0.000	0.000	0.000
58	A	68	PRO	0	-0.018	-0.012	26.719	0.005	0.005	0.000	0.000	0.000	0.000
59	A	69	GLU	-1	-0.794	-0.890	25.300	-0.376	-0.376	0.000	0.000	0.000	0.000
60	A	70	LEU	0	-0.070	-0.020	23.720	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	71	LEU	0	0.018	0.004	18.628	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	72	LYS	1	0.812	0.891	18.491	0.447	0.447	0.000	0.000	0.000	0.000
63	A	73	PHE	0	0.026	0.017	11.144	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	74	THR	0	-0.001	-0.010	13.855	0.145	0.145	0.000	0.000	0.000	0.000
65	A	75	CYS	0	-0.041	0.000	9.263	-0.034	-0.034	0.000	0.000	0.000	0.000
66	A	76	ASN	0	0.083	0.025	6.989	-0.089	-0.089	0.000	0.000	0.000	0.000
67	A	77	ALA	0	0.010	0.002	10.485	-0.164	-0.164	0.000	0.000	0.000	0.000
68	A	78	THR	0	-0.044	-0.043	7.941	-0.076	-0.076	0.000	0.000	0.000	0.000
69	A	79	HIS	0	0.015	0.027	5.931	-1.356	-1.356	0.000	0.000	0.000	0.000
70	A	80	GLU	-1	-0.833	-0.889	5.743	-1.900	-1.900	0.000	0.000	0.000	0.000
71	A	81	LEU	0	-0.046	-0.020	7.567	-0.161	-0.161	0.000	0.000	0.000	0.000
72	A	82	VAL	0	0.025	0.014	8.327	0.107	0.107	0.000	0.000	0.000	0.000
73	A	83	VAL	0	-0.033	-0.017	10.684	0.177	0.177	0.000	0.000	0.000	0.000
74	A	84	ARG	1	0.851	0.910	14.280	0.515	0.515	0.000	0.000	0.000	0.000
75	A	85	THR	0	0.009	-0.001	17.508	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	86	PRO	0	0.002	0.011	20.723	0.021	0.021	0.000	0.000	0.000	0.000
77	A	87	ARG	1	0.871	0.941	24.083	0.220	0.220	0.000	0.000	0.000	0.000
78	A	88	SER	0	-0.042	-0.025	25.947	0.027	0.027	0.000	0.000	0.000	0.000
79	A	89	VAL	0	-0.004	0.005	28.518	0.000	0.000	0.000	0.000	0.000	0.000
80	A	90	ARG	1	0.811	0.894	31.193	0.234	0.234	0.000	0.000	0.000	0.000
81	A	91	ARG	1	0.880	0.928	34.555	0.126	0.126	0.000	0.000	0.000	0.000
82	A	92	LEU	0	-0.038	-0.019	37.051	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	93	SER	0	0.032	0.020	40.518	0.002	0.002	0.000	0.000	0.000	0.000
84	A	94	ARG	1	0.821	0.890	37.289	0.156	0.156	0.000	0.000	0.000	0.000
85	A	95	THR	0	0.054	0.024	44.455	0.003	0.003	0.000	0.000	0.000	0.000
86	A	96	ILE	0	-0.031	-0.015	43.643	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	97	LYS	1	0.932	0.948	47.024	0.100	0.100	0.000	0.000	0.000	0.000
88	A	98	GLY	0	0.045	0.033	50.664	0.004	0.004	0.000	0.000	0.000	0.000
89	A	99	VAL	0	0.006	0.024	48.883	0.002	0.002	0.000	0.000	0.000	0.000
90	A	100	GLU	-1	-0.860	-0.925	47.347	-0.103	-0.103	0.000	0.000	0.000	0.000
91	A	101	TYR	0	-0.017	-0.012	43.742	0.004	0.004	0.000	0.000	0.000	0.000
92	A	102	PHE	0	0.070	0.028	42.527	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	103	GLU	-1	-0.786	-0.857	37.059	-0.159	-0.159	0.000	0.000	0.000	0.000
94	A	104	VAL	0	-0.045	-0.040	35.062	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	105	ILE	0	-0.035	-0.003	31.341	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	106	THR	0	-0.029	-0.045	29.496	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	107	PHE	0	-0.015	0.003	24.357	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	108	GLU	-1	-0.833	-0.902	24.814	-0.189	-0.189	0.000	0.000	0.000	0.000
99	A	109	MET	0	0.006	0.014	17.276	-0.032	-0.032	0.000	0.000	0.000	0.000
100	A	110	GLY	0	0.012	0.003	20.918	0.045	0.045	0.000	0.000	0.000	0.000
101	A	111	GLN	0	-0.001	0.000	19.875	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	112	LYS	1	0.827	0.903	20.578	0.452	0.452	0.000	0.000	0.000	0.000
103	A	113	LYS	1	0.911	0.979	20.426	0.256	0.256	0.000	0.000	0.000	0.000
104	A	114	ALA	0	0.049	0.036	18.224	0.002	0.002	0.000	0.000	0.000	0.000
105	A	115	PRO	0	-0.006	-0.021	20.340	0.048	0.048	0.000	0.000	0.000	0.000
106	A	116	ASP	-1	-0.796	-0.897	17.276	-0.474	-0.474	0.000	0.000	0.000	0.000
107	A	117	GLY	0	-0.022	-0.015	20.789	0.041	0.041	0.000	0.000	0.000	0.000
108	A	118	ARG	1	0.728	0.824	13.278	0.762	0.762	0.000	0.000	0.000	0.000
109	A	119	ILE	0	-0.013	0.003	18.262	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	120	VAL	0	0.020	0.011	14.797	-0.037	-0.037	0.000	0.000	0.000	0.000
111	A	121	GLU	-1	-0.862	-0.932	15.567	-0.312	-0.312	0.000	0.000	0.000	0.000
112	A	122	LEU	0	-0.029	-0.028	15.821	-0.092	-0.092	0.000	0.000	0.000	0.000
113	A	123	VAL	0	-0.014	0.005	18.086	0.071	0.071	0.000	0.000	0.000	0.000
114	A	124	LYS	1	0.886	0.935	20.741	0.283	0.283	0.000	0.000	0.000	0.000
115	A	125	GLU	-1	-0.815	-0.897	24.125	-0.252	-0.252	0.000	0.000	0.000	0.000
116	A	126	VAL	0	-0.018	0.007	27.737	0.002	0.002	0.000	0.000	0.000	0.000
117	A	127	SER	0	-0.039	-0.050	30.250	0.003	0.003	0.000	0.000	0.000	0.000
118	A	128	LYS	1	0.933	0.973	34.029	0.126	0.126	0.000	0.000	0.000	0.000
119	A	129	SER	0	0.022	0.006	37.184	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	130	TYR	0	0.014	0.014	39.061	0.002	0.002	0.000	0.000	0.000	0.000
121	A	131	PRO	0	0.029	0.017	43.852	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	132	VAL	0	-0.007	-0.009	47.237	0.002	0.002	0.000	0.000	0.000	0.000
123	A	133	SER	0	-0.056	-0.055	48.845	0.001	0.001	0.000	0.000	0.000	0.000
124	A	134	GLU	-1	-0.918	-0.933	47.945	-0.068	-0.068	0.000	0.000	0.000	0.000
125	A	135	GLY	0	0.039	0.044	49.238	0.002	0.002	0.000	0.000	0.000	0.000
126	A	136	PRO	0	-0.066	-0.042	45.525	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-0.840	-0.925	44.052	-0.079	-0.079	0.000	0.000	0.000	0.000
128	A	138	ARG	1	0.910	0.928	42.962	0.068	0.068	0.000	0.000	0.000	0.000
129	A	139	ALA	0	0.011	0.007	40.406	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	140	ASN	0	-0.004	0.001	39.298	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	141	GLU	-1	-0.758	-0.860	38.934	-0.084	-0.084	0.000	0.000	0.000	0.000
132	A	142	LEU	0	-0.041	0.018	34.256	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	143	VAL	0	0.002	-0.007	34.821	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	144	GLU	-1	-0.941	-0.976	34.364	-0.104	-0.104	0.000	0.000	0.000	0.000
135	A	145	SER	0	-0.046	-0.054	34.632	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	146	TYR	0	-0.016	-0.041	26.832	0.000	0.000	0.000	0.000	0.000	0.000
137	A	147	ARG	1	0.935	0.970	29.957	0.132	0.132	0.000	0.000	0.000	0.000
138	A	148	LYS	1	0.926	0.982	30.238	0.098	0.098	0.000	0.000	0.000	0.000
139	A	149	ALA	0	-0.068	-0.035	28.610	0.011	0.011	0.000	0.000	0.000	0.000
140	A	150	SER	0	-0.032	-0.023	24.313	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	151	ASN	0	0.027	0.013	22.952	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	152	LYS	1	0.905	0.967	17.627	0.308	0.308	0.000	0.000	0.000	0.000
143	A	153	ALA	0	0.030	0.013	24.000	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	154	TYR	0	-0.072	-0.048	18.336	0.014	0.014	0.000	0.000	0.000	0.000
145	A	155	PHE	0	0.020	0.014	18.723	0.023	0.023	0.000	0.000	0.000	0.000
146	A	156	GLU	-1	-0.780	-0.889	14.464	-0.450	-0.450	0.000	0.000	0.000	0.000
147	A	157	TRP	0	-0.019	-0.016	13.055	0.053	0.053	0.000	0.000	0.000	0.000
148	A	158	THR	0	0.005	-0.020	8.136	0.141	0.141	0.000	0.000	0.000	0.000
149	A	159	ILE	0	-0.014	-0.003	10.834	0.188	0.188	0.000	0.000	0.000	0.000
150	A	160	GLU	-1	-0.739	-0.831	9.228	-1.424	-1.424	0.000	0.000	0.000	0.000
151	A	161	ALA	0	0.012	0.004	10.627	0.309	0.309	0.000	0.000	0.000	0.000
152	A	162	ARG	1	0.847	0.904	11.896	1.163	1.163	0.000	0.000	0.000	0.000
153	A	163	ASP	-1	-0.786	-0.867	14.119	-0.705	-0.705	0.000	0.000	0.000	0.000
154	A	164	LEU	0	0.023	0.015	15.756	0.097	0.097	0.000	0.000	0.000	0.000
155	A	165	SER	0	-0.055	-0.036	17.363	0.101	0.101	0.000	0.000	0.000	0.000
156	A	166	LEU	0	-0.039	-0.014	17.831	0.088	0.088	0.000	0.000	0.000	0.000
157	A	167	LEU	0	0.019	0.025	18.543	0.061	0.061	0.000	0.000	0.000	0.000
158	A	168	GLY	0	0.031	0.024	21.907	0.028	0.028	0.000	0.000	0.000	0.000
159	A	169	SER	0	0.022	-0.001	25.078	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	170	HIS	0	-0.037	-0.032	26.768	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	171	VAL	0	0.042	0.024	21.844	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	172	ARG	1	0.849	0.922	20.867	0.555	0.555	0.000	0.000	0.000	0.000
163	A	173	LYS	1	0.936	0.969	22.549	0.263	0.263	0.000	0.000	0.000	0.000
164	A	174	ALA	0	0.004	0.000	24.546	0.002	0.002	0.000	0.000	0.000	0.000
165	A	175	THR	0	-0.020	-0.016	17.875	0.005	0.005	0.000	0.000	0.000	0.000
166	A	176	TYR	0	-0.086	-0.031	19.319	0.000	0.000	0.000	0.000	0.000	0.000
167	A	177	GLN	0	0.076	0.041	13.698	-0.158	-0.158	0.000	0.000	0.000	0.000
168	A	178	THR	0	0.013	-0.019	15.024	0.081	0.081	0.000	0.000	0.000	0.000
169	A	179	TYR	0	0.043	0.022	15.381	-0.076	-0.076	0.000	0.000	0.000	0.000
170	A	180	ALA	0	0.026	0.016	16.263	0.048	0.048	0.000	0.000	0.000	0.000
171	A	181	PRO	0	-0.026	0.010	18.027	0.023	0.023	0.000	0.000	0.000	0.000
172	A	182	ILE	0	0.006	0.000	21.116	0.013	0.013	0.000	0.000	0.000	0.000
173	A	183	GLY	0	0.027	0.021	23.054	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	410	ALA	0	-0.015	-0.021	26.082	0.018	0.018	0.000	0.000	0.000	0.000
175	A	411	ALA	0	-0.033	-0.028	28.014	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	412	PHE	0	-0.009	-0.001	26.351	0.012	0.012	0.000	0.000	0.000	0.000
177	A	413	ALA	0	0.026	0.035	23.447	0.005	0.005	0.000	0.000	0.000	0.000
178	A	414	ARG	1	0.856	0.905	17.826	0.203	0.203	0.000	0.000	0.000	0.000
179	A	415	GLU	-1	-0.819	-0.883	20.899	-0.200	-0.200	0.000	0.000	0.000	0.000
180	A	416	CYS	0	-0.060	-0.038	17.445	-0.042	-0.042	0.000	0.000	0.000	0.000
181	A	417	ARG	1	0.839	0.906	19.984	0.276	0.276	0.000	0.000	0.000	0.000
182	A	418	GLY	0	0.036	0.009	19.647	-0.056	-0.056	0.000	0.000	0.000	0.000
183	A	419	PHE	0	-0.021	-0.017	16.128	0.061	0.061	0.000	0.000	0.000	0.000
184	A	420	TYR	0	0.024	0.016	19.912	-0.043	-0.043	0.000	0.000	0.000	0.000
185	A	421	PHE	0	-0.003	0.010	17.142	0.004	0.004	0.000	0.000	0.000	0.000
186	A	422	GLU	-1	-0.808	-0.873	20.916	-0.489	-0.489	0.000	0.000	0.000	0.000
187	A	423	LEU	0	0.015	0.012	14.603	-0.052	-0.052	0.000	0.000	0.000	0.000
188	A	424	GLN	0	-0.063	-0.023	18.895	0.092	0.092	0.000	0.000	0.000	0.000
189	A	425	GLU	-1	-0.827	-0.874	18.240	-0.669	-0.669	0.000	0.000	0.000	0.000
190	A	426	LEU	0	-0.030	-0.008	16.994	0.077	0.077	0.000	0.000	0.000	0.000
191	A	427	LYS	1	0.845	0.899	19.123	0.542	0.542	0.000	0.000	0.000	0.000
192	A	428	GLU	-1	-0.912	-0.958	16.261	-0.512	-0.512	0.000	0.000	0.000	0.000
193	A	429	ASP	-1	-0.889	-0.930	15.203	-0.502	-0.502	0.000	0.000	0.000	0.000
194	A	430	ASP	-1	-0.889	-0.925	13.599	-0.435	-0.435	0.000	0.000	0.000	0.000
195	A	431	TYR	0	-0.039	-0.035	5.729	-0.099	-0.099	0.000	0.000	0.000	0.000
196	A	432	TYR	0	-0.006	-0.050	8.664	0.294	0.294	0.000	0.000	0.000	0.000
197	A	433	GLY	0	0.058	0.010	4.636	-0.600	-0.605	-0.001	-0.006	0.012	0.000
198	A	434	ILE	0	-0.036	-0.005	3.439	0.685	1.778	0.003	-0.521	-0.574	-0.001
199	A	435	THR	0	-0.021	-0.023	1.881	-23.286	-28.540	22.853	-9.756	-7.843	-0.021
200	A	436	LEU	0	0.010	0.007	3.157	-4.107	-4.136	0.139	0.564	-0.673	0.004
201	A	437	SER	0	-0.057	-0.067	5.180	1.653	1.722	-0.001	0.000	-0.068	0.000
202	A	438	ASP	-1	-0.853	-0.920	7.190	2.385	2.385	0.000	0.000	0.000	0.000
203	A	439	ASP	-1	-0.886	-0.898	9.112	0.969	0.969	0.000	0.000	0.000	0.000
204	A	440	SER	0	-0.097	-0.066	10.746	-0.319	-0.319	0.000	0.000	0.000	0.000
205	A	441	ASP	-1	-0.786	-0.866	9.585	0.151	0.151	0.000	0.000	0.000	0.000
206	A	442	HIS	0	0.015	0.002	4.266	-1.219	-1.028	-0.001	-0.014	-0.176	0.000
207	A	443	GLN	0	-0.065	-0.041	5.382	-0.447	-0.447	0.000	0.000	0.000	0.000
208	A	444	PHE	0	0.003	0.000	4.407	0.277	0.346	-0.001	-0.003	-0.065	0.000
209	A	445	LEU	0	-0.047	-0.007	9.385	-0.248	-0.248	0.000	0.000	0.000	0.000
210	A	446	LEU	0	0.058	0.029	10.280	0.053	0.053	0.000	0.000	0.000	0.000
211	A	447	ALA	0	0.027	0.010	12.857	0.123	0.123	0.000	0.000	0.000	0.000
212	A	448	ASN	0	-0.043	-0.025	16.109	0.029	0.029	0.000	0.000	0.000	0.000
213	A	449	GLN	0	0.019	-0.010	15.899	0.057	0.057	0.000	0.000	0.000	0.000
214	A	450	VAL	0	0.001	0.005	12.857	0.041	0.041	0.000	0.000	0.000	0.000
215	A	451	VAL	0	-0.006	-0.004	10.658	-0.028	-0.028	0.000	0.000	0.000	0.000
216	A	452	VAL	0	-0.036	-0.011	7.561	-0.176	-0.176	0.000	0.000	0.000	0.000
217	A	453	HIS	0	0.043	0.008	2.580	-1.873	-1.053	1.315	-0.709	-1.425	-0.008

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