FMO DATABASE

FMODB ID: 1NVLZ

Calculation Name: 5GMI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GMI

Chain ID: A

ChEMBL ID:

UniProt ID: Q99JX3

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	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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2464417.734308
FMO2-HF: Nuclear repulsion	2379468.980775
FMO2-HF: Total energy	-84948.753533
FMO2-MP2: Total energy	-85198.214578

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:-14:SER)

Summations of interaction energy for fragment #1(A:-14: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.
-10.565	-5.837	1.529	-2.854	-3.404	0.024

Interaction energy analysis for fragmet #1(A:-14:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / 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	-12	SER	0	-0.029	0.004	2.390	-7.639	-3.076	1.526	-2.758	-3.331	0.024
4	A	-11	LEU	0	0.017	0.010	4.104	-3.099	-2.934	0.003	-0.096	-0.073	0.000
5	A	-10	TYR	0	0.006	0.010	6.011	-0.210	-0.210	0.000	0.000	0.000	0.000
6	A	-9	LYS	1	0.964	0.969	5.572	0.622	0.622	0.000	0.000	0.000	0.000
7	A	-8	LYS	1	0.963	0.973	7.650	-1.196	-1.196	0.000	0.000	0.000	0.000
8	A	-7	ALA	0	0.004	0.003	10.606	-0.131	-0.131	0.000	0.000	0.000	0.000
9	A	-6	GLY	0	0.005	0.017	14.199	0.060	0.060	0.000	0.000	0.000	0.000
10	A	-5	PHE	0	0.010	-0.008	15.988	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	-4	LEU	0	-0.009	0.000	20.339	0.012	0.012	0.000	0.000	0.000	0.000
12	A	-3	VAL	0	0.026	0.017	22.055	0.004	0.004	0.000	0.000	0.000	0.000
13	A	-2	PRO	0	0.004	0.001	24.914	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	-1	ARG	1	0.953	0.966	27.371	-0.097	-0.097	0.000	0.000	0.000	0.000
15	A	0	GLY	0	0.047	0.041	29.030	0.009	0.009	0.000	0.000	0.000	0.000
16	A	1	SER	0	-0.001	0.008	25.131	0.010	0.010	0.000	0.000	0.000	0.000
17	A	2	GLY	0	0.127	0.082	24.911	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	3	SER	0	-0.099	-0.054	24.716	0.024	0.024	0.000	0.000	0.000	0.000
19	A	4	SER	0	0.004	0.006	26.512	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	5	GLN	0	-0.051	-0.011	29.172	0.001	0.001	0.000	0.000	0.000	0.000
21	A	6	SER	0	0.078	0.013	31.653	0.000	0.000	0.000	0.000	0.000	0.000
22	A	7	VAL	0	-0.018	0.009	34.266	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	8	GLU	-1	-0.883	-0.971	36.795	0.111	0.111	0.000	0.000	0.000	0.000
24	A	9	ILE	0	-0.054	-0.004	39.640	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	10	PRO	0	0.026	0.022	42.207	0.000	0.000	0.000	0.000	0.000	0.000
26	A	11	GLY	0	0.012	-0.007	45.825	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	12	GLY	0	-0.058	-0.042	42.825	0.000	0.000	0.000	0.000	0.000	0.000
28	A	13	GLY	0	-0.041	-0.009	41.514	0.005	0.005	0.000	0.000	0.000	0.000
29	A	14	THR	0	0.036	0.006	37.267	0.004	0.004	0.000	0.000	0.000	0.000
30	A	15	GLU	-1	-0.921	-0.950	39.207	0.122	0.122	0.000	0.000	0.000	0.000
31	A	16	GLY	0	0.001	0.007	41.757	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	17	TYR	0	-0.154	-0.199	44.193	0.001	0.001	0.000	0.000	0.000	0.000
33	A	18	HIS	0	-0.029	-0.027	39.058	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	19	VAL	0	-0.010	-0.007	43.346	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	20	LEU	0	0.047	0.026	42.663	0.002	0.002	0.000	0.000	0.000	0.000
36	A	21	ARG	1	0.892	0.921	45.104	-0.062	-0.062	0.000	0.000	0.000	0.000
37	A	22	VAL	0	0.029	0.022	47.632	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	23	GLN	0	-0.007	-0.014	49.879	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	24	GLU	-1	-0.842	-0.912	51.907	0.046	0.046	0.000	0.000	0.000	0.000
40	A	25	ASN	0	-0.073	-0.040	54.436	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	26	SER	0	0.001	-0.007	53.601	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	27	PRO	0	-0.061	-0.042	55.919	0.000	0.000	0.000	0.000	0.000	0.000
43	A	28	GLY	0	0.045	0.017	52.381	0.000	0.000	0.000	0.000	0.000	0.000
44	A	29	HIS	0	0.035	0.015	51.218	0.003	0.003	0.000	0.000	0.000	0.000
45	A	30	ARG	1	0.895	0.951	51.959	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	31	ALA	0	-0.044	-0.009	52.067	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	32	GLY	0	-0.020	-0.007	49.167	0.001	0.001	0.000	0.000	0.000	0.000
48	A	33	LEU	0	-0.075	-0.035	47.057	0.003	0.003	0.000	0.000	0.000	0.000
49	A	34	GLU	-1	-0.826	-0.943	41.537	0.074	0.074	0.000	0.000	0.000	0.000
50	A	35	PRO	0	-0.007	-0.005	43.268	0.005	0.005	0.000	0.000	0.000	0.000
51	A	36	PHE	0	0.014	0.014	34.607	0.001	0.001	0.000	0.000	0.000	0.000
52	A	37	PHE	0	0.019	0.001	34.902	0.007	0.007	0.000	0.000	0.000	0.000
53	A	38	ASP	-1	-0.747	-0.815	39.398	0.083	0.083	0.000	0.000	0.000	0.000
54	A	39	PHE	0	0.043	0.006	38.195	0.001	0.001	0.000	0.000	0.000	0.000
55	A	40	ILE	0	-0.010	0.000	43.099	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	41	VAL	0	0.028	0.015	43.187	0.002	0.002	0.000	0.000	0.000	0.000
57	A	42	SER	0	0.002	-0.027	46.220	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	43	ILE	0	0.027	0.037	49.715	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	44	ASN	0	-0.020	-0.031	53.223	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	45	GLY	0	-0.012	-0.001	52.914	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	46	SER	0	-0.048	-0.010	52.752	0.003	0.003	0.000	0.000	0.000	0.000
62	A	47	ARG	1	0.837	0.909	43.068	-0.096	-0.096	0.000	0.000	0.000	0.000
63	A	48	LEU	0	-0.049	-0.029	48.212	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	49	ASN	0	-0.007	-0.018	45.242	0.006	0.006	0.000	0.000	0.000	0.000
65	A	50	LYN	0	-0.074	0.088	47.329	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	51	ASP	-1	-0.857	-0.900	47.582	0.087	0.087	0.000	0.000	0.000	0.000
67	A	52	ASN	0	0.139	0.062	49.554	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	53	ASP	-1	-0.803	-0.890	53.353	0.063	0.063	0.000	0.000	0.000	0.000
69	A	54	THR	0	-0.017	-0.031	54.242	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	55	LEU	0	-0.005	-0.003	50.973	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	56	LYS	1	0.987	0.983	54.804	-0.061	-0.061	0.000	0.000	0.000	0.000
72	A	57	ASP	-1	-0.883	-0.941	57.182	0.052	0.052	0.000	0.000	0.000	0.000
73	A	58	LEU	0	-0.051	-0.031	56.010	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	59	LEU	0	-0.018	0.006	54.909	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	60	LYS	1	0.963	0.983	59.157	-0.047	-0.047	0.000	0.000	0.000	0.000
76	A	61	ALA	0	-0.034	-0.017	62.323	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	62	ASN	0	-0.116	-0.083	61.165	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	63	VAL	0	-0.004	0.006	62.780	0.000	0.000	0.000	0.000	0.000	0.000
79	A	64	GLU	-1	-0.755	-0.866	63.954	0.039	0.039	0.000	0.000	0.000	0.000
80	A	65	LYS	1	0.903	0.949	63.306	-0.043	-0.043	0.000	0.000	0.000	0.000
81	A	66	PRO	0	0.005	0.006	59.783	0.001	0.001	0.000	0.000	0.000	0.000
82	A	67	VAL	0	-0.036	-0.021	55.805	0.000	0.000	0.000	0.000	0.000	0.000
83	A	68	LYS	1	0.935	0.973	52.566	-0.057	-0.057	0.000	0.000	0.000	0.000
84	A	69	MET	0	-0.013	0.000	50.034	0.001	0.001	0.000	0.000	0.000	0.000
85	A	70	LEU	0	-0.020	-0.010	46.068	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	71	ILE	0	-0.019	-0.015	43.973	0.002	0.002	0.000	0.000	0.000	0.000
87	A	72	TYR	0	0.049	0.017	35.065	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	73	SER	0	0.051	0.038	39.052	0.001	0.001	0.000	0.000	0.000	0.000
89	A	74	SER	0	0.039	-0.012	34.871	0.001	0.001	0.000	0.000	0.000	0.000
90	A	75	LYS	1	0.797	0.921	34.054	-0.079	-0.079	0.000	0.000	0.000	0.000
91	A	76	THR	0	-0.020	-0.029	34.320	0.004	0.004	0.000	0.000	0.000	0.000
92	A	77	LEU	0	0.003	0.010	31.065	0.001	0.001	0.000	0.000	0.000	0.000
93	A	78	GLH	0	-0.057	-0.027	35.804	0.000	0.000	0.000	0.000	0.000	0.000
94	A	79	LEU	0	0.003	-0.003	39.257	0.000	0.000	0.000	0.000	0.000	0.000
95	A	80	ARG	1	0.803	0.878	42.755	-0.076	-0.076	0.000	0.000	0.000	0.000
96	A	81	GLU	-1	-0.907	-0.961	45.814	0.062	0.062	0.000	0.000	0.000	0.000
97	A	82	ALA	0	0.008	0.019	49.484	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	83	SER	0	-0.048	-0.025	51.284	0.000	0.000	0.000	0.000	0.000	0.000
99	A	84	VAL	0	0.055	0.011	53.851	0.000	0.000	0.000	0.000	0.000	0.000
100	A	85	THR	0	-0.024	-0.006	55.948	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	86	PRO	0	-0.035	-0.010	58.233	0.000	0.000	0.000	0.000	0.000	0.000
102	A	87	SER	0	0.006	-0.010	59.660	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	88	ASN	0	-0.034	-0.036	61.929	0.002	0.002	0.000	0.000	0.000	0.000
104	A	89	LEU	0	-0.044	-0.018	64.585	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	90	TRP	0	-0.102	0.001	56.732	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	91	GLY	0	0.024	-0.002	62.174	0.000	0.000	0.000	0.000	0.000	0.000
107	A	92	GLY	0	-0.012	-0.011	59.108	0.000	0.000	0.000	0.000	0.000	0.000
108	A	93	GLN	0	-0.002	0.000	56.869	0.001	0.001	0.000	0.000	0.000	0.000
109	A	94	GLY	0	0.038	0.022	57.429	0.002	0.002	0.000	0.000	0.000	0.000
110	A	95	LEU	0	0.001	0.004	58.496	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	96	LEU	0	0.054	0.016	53.381	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	97	GLY	0	0.042	0.017	54.991	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	98	VAL	0	-0.028	-0.017	49.077	0.000	0.000	0.000	0.000	0.000	0.000
114	A	99	SER	0	-0.043	0.001	48.950	0.001	0.001	0.000	0.000	0.000	0.000
115	A	100	ILE	0	-0.003	-0.011	47.061	0.002	0.002	0.000	0.000	0.000	0.000
116	A	101	ARG	1	0.969	0.973	41.236	-0.107	-0.107	0.000	0.000	0.000	0.000
117	A	102	PHE	0	0.005	0.026	44.564	0.001	0.001	0.000	0.000	0.000	0.000
118	A	103	CYS	0	0.013	0.020	39.472	0.001	0.001	0.000	0.000	0.000	0.000
119	A	104	SER	0	0.076	0.038	36.439	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	105	PHE	0	-0.026	-0.018	36.478	0.002	0.002	0.000	0.000	0.000	0.000
121	A	106	ASP	-1	-0.983	-0.997	32.043	0.192	0.192	0.000	0.000	0.000	0.000
122	A	107	GLY	0	0.055	0.037	30.633	0.005	0.005	0.000	0.000	0.000	0.000
123	A	108	ALA	0	0.051	0.022	31.302	0.003	0.003	0.000	0.000	0.000	0.000
124	A	109	ASN	0	-0.079	-0.043	31.219	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	110	GLU	-1	-0.993	-0.992	26.129	0.257	0.257	0.000	0.000	0.000	0.000
126	A	111	ASN	0	-0.011	0.011	29.434	0.007	0.007	0.000	0.000	0.000	0.000
127	A	112	VAL	0	-0.037	-0.018	31.121	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	113	TRP	0	0.011	0.005	30.532	0.006	0.006	0.000	0.000	0.000	0.000
129	A	114	HIS	0	-0.041	-0.026	31.586	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	115	VAL	0	0.007	0.005	33.344	0.004	0.004	0.000	0.000	0.000	0.000
131	A	116	LEU	0	-0.043	-0.002	30.053	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	117	GLU	-1	-0.833	-0.925	34.174	0.085	0.085	0.000	0.000	0.000	0.000
133	A	118	VAL	0	-0.012	-0.024	36.858	0.005	0.005	0.000	0.000	0.000	0.000
134	A	119	GLU	-1	-0.846	-0.916	39.853	0.059	0.059	0.000	0.000	0.000	0.000
135	A	120	SER	0	0.015	0.012	42.167	0.001	0.001	0.000	0.000	0.000	0.000
136	A	121	ASN	0	-0.068	-0.038	45.936	0.000	0.000	0.000	0.000	0.000	0.000
137	A	122	SER	0	0.029	0.008	42.957	0.001	0.001	0.000	0.000	0.000	0.000
138	A	123	PRO	0	0.009	-0.002	43.547	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	124	ALA	0	0.047	0.016	41.342	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	125	ALA	0	-0.004	0.008	43.447	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	126	LEU	0	-0.059	-0.033	45.713	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	127	ALA	0	-0.005	0.015	45.706	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	128	GLY	0	-0.039	-0.016	47.115	0.000	0.000	0.000	0.000	0.000	0.000
144	A	129	LEU	0	-0.032	-0.008	40.454	0.000	0.000	0.000	0.000	0.000	0.000
145	A	130	ARG	1	0.820	0.894	42.384	-0.061	-0.061	0.000	0.000	0.000	0.000
146	A	131	PRO	0	0.035	0.020	38.755	0.004	0.004	0.000	0.000	0.000	0.000
147	A	132	HIS	0	0.009	0.012	34.231	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	133	SER	0	-0.009	-0.003	36.676	0.002	0.002	0.000	0.000	0.000	0.000
149	A	134	ASP	-1	-0.740	-0.838	39.202	0.073	0.073	0.000	0.000	0.000	0.000
150	A	135	TYR	0	0.000	-0.013	32.650	0.002	0.002	0.000	0.000	0.000	0.000
151	A	136	ILE	0	-0.015	-0.006	36.558	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	137	ILE	0	-0.002	-0.013	36.007	0.008	0.008	0.000	0.000	0.000	0.000
153	A	138	GLY	0	0.051	0.023	37.690	0.004	0.004	0.000	0.000	0.000	0.000
154	A	139	ALA	0	0.016	0.027	39.591	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	140	ASP	-1	-0.881	-0.922	42.436	0.085	0.085	0.000	0.000	0.000	0.000
156	A	141	THR	0	-0.012	-0.011	40.736	0.000	0.000	0.000	0.000	0.000	0.000
157	A	142	VAL	0	0.011	0.014	43.958	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	143	MET	0	-0.036	-0.013	44.635	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	144	ASN	0	-0.039	-0.038	40.996	0.001	0.001	0.000	0.000	0.000	0.000
160	A	145	GLU	-1	-0.895	-0.967	38.950	0.120	0.120	0.000	0.000	0.000	0.000
161	A	146	SER	0	-0.017	-0.001	35.686	0.009	0.009	0.000	0.000	0.000	0.000
162	A	147	GLU	-1	-0.924	-0.951	33.173	0.155	0.155	0.000	0.000	0.000	0.000
163	A	148	ASP	-1	-0.945	-0.969	30.581	0.213	0.213	0.000	0.000	0.000	0.000
164	A	149	LEU	0	-0.018	-0.012	33.222	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	150	PHE	0	0.037	-0.035	30.652	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	151	SER	0	-0.051	-0.001	34.112	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	152	LEU	0	0.100	0.060	36.277	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	153	ILE	0	-0.107	-0.015	36.320	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	154	GLU	-1	-0.788	-0.890	38.449	0.121	0.121	0.000	0.000	0.000	0.000
170	A	155	THR	0	-0.105	-0.082	40.541	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	156	HIS	0	-0.081	-0.049	42.921	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	157	GLU	-1	-0.842	-0.925	42.607	0.090	0.090	0.000	0.000	0.000	0.000
173	A	158	ALA	0	-0.022	-0.026	45.431	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	159	LYS	1	0.795	0.909	48.014	-0.082	-0.082	0.000	0.000	0.000	0.000
175	A	160	PRO	0	0.031	0.017	47.803	0.002	0.002	0.000	0.000	0.000	0.000
176	A	161	LEU	0	0.031	0.014	41.671	0.001	0.001	0.000	0.000	0.000	0.000
177	A	162	LYS	1	0.909	0.976	46.096	-0.072	-0.072	0.000	0.000	0.000	0.000
178	A	163	LEU	0	0.018	0.007	40.688	0.005	0.005	0.000	0.000	0.000	0.000
179	A	164	TYR	0	-0.046	-0.043	41.677	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	165	VAL	0	-0.012	-0.012	40.709	0.006	0.006	0.000	0.000	0.000	0.000
181	A	166	TYR	0	0.029	0.001	38.915	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	167	ASN	0	-0.011	-0.013	40.037	0.000	0.000	0.000	0.000	0.000	0.000
183	A	168	THR	0	-0.033	-0.045	36.869	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	169	ASP	-1	-0.950	-0.948	40.294	0.046	0.046	0.000	0.000	0.000	0.000
185	A	170	THR	0	-0.060	-0.032	43.539	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	171	ASP	-1	-0.911	-0.945	42.140	0.062	0.062	0.000	0.000	0.000	0.000
187	A	172	ASN	0	0.020	-0.002	43.462	0.004	0.004	0.000	0.000	0.000	0.000
188	A	173	CYS	0	-0.031	0.011	43.031	0.004	0.004	0.000	0.000	0.000	0.000
189	A	174	ARG	1	0.784	0.890	43.824	-0.074	-0.074	0.000	0.000	0.000	0.000
190	A	175	GLU	-1	-0.906	-0.945	45.555	0.074	0.074	0.000	0.000	0.000	0.000
191	A	176	VAL	0	-0.055	-0.019	44.819	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	177	ILE	0	-0.012	-0.016	46.430	0.003	0.003	0.000	0.000	0.000	0.000
193	A	178	ILE	0	0.044	0.010	42.206	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	179	THR	0	-0.021	-0.018	46.382	0.001	0.001	0.000	0.000	0.000	0.000
195	A	180	PRO	0	-0.034	0.000	42.387	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	181	ASN	0	0.071	0.029	43.804	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	182	SER	0	0.003	0.006	40.405	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	183	ALA	0	-0.045	-0.016	42.574	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	184	TRP	0	-0.097	-0.043	41.209	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	185	GLY	0	-0.026	-0.002	44.844	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	186	GLY	0	0.033	-0.004	41.806	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	187	GLH	0	-0.053	-0.019	34.811	0.003	0.003	0.000	0.000	0.000	0.000
203	A	188	GLY	0	-0.014	-0.005	37.106	0.001	0.001	0.000	0.000	0.000	0.000
204	A	189	SER	0	0.092	0.033	37.658	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	190	LEU	0	0.013	-0.002	37.996	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	191	GLY	0	0.029	0.021	39.551	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	192	CYS	0	-0.038	-0.025	36.584	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	193	GLY	0	0.035	0.043	33.631	0.006	0.006	0.000	0.000	0.000	0.000
209	A	194	ILE	0	-0.036	-0.034	30.858	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	195	GLY	0	0.000	0.009	28.622	0.008	0.008	0.000	0.000	0.000	0.000
211	A	196	TYR	0	0.035	0.008	24.657	0.003	0.003	0.000	0.000	0.000	0.000
212	A	197	GLY	0	0.068	0.034	24.492	0.019	0.019	0.000	0.000	0.000	0.000
213	A	198	TYR	0	-0.012	-0.034	21.171	-0.032	-0.032	0.000	0.000	0.000	0.000
214	A	199	LEU	0	-0.063	-0.022	22.064	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	200	HIS	0	-0.058	-0.021	25.899	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	201	ARG	1	0.865	0.919	27.004	-0.176	-0.176	0.000	0.000	0.000	0.000
217	A	202	ILE	0	0.022	0.023	30.441	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	203	PRO	0	-0.001	0.010	32.962	0.005	0.005	0.000	0.000	0.000	0.000
219	A	204	THR	0	-0.021	-0.022	32.432	0.001	0.001	0.000	0.000	0.000	0.000
220	A	205	ARG	1	0.852	0.913	34.068	-0.073	-0.073	0.000	0.000	0.000	0.000
221	A	206	PRO	0	0.008	0.003	33.709	0.006	0.006	0.000	0.000	0.000	0.000
222	A	207	PHE	0	0.021	0.004	34.387	0.003	0.003	0.000	0.000	0.000	0.000
223	A	208	GLU	-1	-0.861	-0.893	37.026	0.076	0.076	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-14:SER)