FMO DATABASE

FMODB ID: QV2JY

Calculation Name: 1GZ0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GZ0

Chain ID: A

ChEMBL ID:

UniProt ID: P63177

Base Structure: X-ray

Registration Date: 2023-09-24

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	242
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2831043.011562
FMO2-HF: Nuclear repulsion	2737392.894247
FMO2-HF: Total energy	-93650.117316
FMO2-MP2: Total energy	-93919.933104

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.
-8.095	-0.598	3.121	-4.469	-6.144	-0.005

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 : -0.005 / q_NPA : -0.008

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	MET	0	-0.023	-0.011	3.079	-0.477	2.210	0.004	-1.296	-1.394	0.003
4	A	5	ILE	0	-0.004	0.015	5.358	0.369	0.397	-0.001	-0.002	-0.025	0.000
5	A	6	TYR	0	0.051	0.009	8.682	0.316	0.316	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.002	0.007	11.843	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.021	-0.005	14.530	0.010	0.010	0.000	0.000	0.000	0.000
8	A	9	HIS	0	0.012	-0.004	17.181	0.040	0.040	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.019	0.016	12.627	0.013	0.013	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.012	-0.006	11.441	0.026	0.026	0.000	0.000	0.000	0.000
11	A	12	GLN	0	0.025	-0.002	13.499	0.088	0.088	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.025	0.032	15.621	0.047	0.047	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.003	-0.012	9.126	0.007	0.007	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.052	-0.032	13.747	0.101	0.101	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.966	-0.969	16.071	0.074	0.074	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.855	0.930	15.612	0.072	0.072	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.001	0.006	11.898	0.022	0.022	0.000	0.000	0.000	0.000
18	A	19	PRO	0	0.066	0.040	11.879	0.076	0.076	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.844	-0.924	11.690	0.740	0.740	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.797	0.880	7.137	1.036	1.036	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.031	-0.017	7.124	0.447	0.447	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.055	-0.015	3.107	-0.360	0.375	0.068	-0.263	-0.540	0.001
23	A	24	GLU	-1	-0.835	-0.907	7.071	1.439	1.439	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.012	0.017	7.910	-0.224	-0.224	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.027	-0.008	6.823	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.046	0.019	12.040	-0.132	-0.132	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.033	-0.023	15.573	0.021	0.021	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.930	0.985	18.502	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.023	-0.020	20.585	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.845	0.906	19.964	0.081	0.081	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.870	-0.914	23.547	0.043	0.043	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.734	-0.839	23.433	-0.115	-0.115	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.920	0.980	24.417	0.032	0.032	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.852	0.874	22.990	0.135	0.135	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.030	0.004	18.138	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.093	0.076	20.631	0.020	0.020	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.047	-0.018	22.422	0.023	0.023	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.041	-0.010	15.626	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.014	-0.034	18.070	0.038	0.038	0.000	0.000	0.000	0.000
40	A	41	HIS	0	0.048	0.027	19.142	0.037	0.037	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.008	0.025	19.396	0.031	0.031	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.013	-0.004	13.531	0.039	0.039	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.891	-0.962	16.927	0.324	0.324	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.096	-0.056	19.217	0.020	0.020	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.037	-0.022	16.248	0.057	0.057	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.018	0.019	17.181	0.059	0.059	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.052	-0.025	11.471	0.138	0.138	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.000	0.000	11.731	-0.115	-0.115	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.005	-0.006	12.173	0.065	0.065	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.044	-0.031	12.055	-0.101	-0.101	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.018	-0.005	14.193	-0.106	-0.106	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.043	0.009	14.203	0.015	0.015	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.010	-0.002	16.311	-0.062	-0.062	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.961	0.960	17.200	0.246	0.246	0.000	0.000	0.000	0.000
55	A	56	GLN	0	0.005	-0.001	17.712	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	57	TYR	0	0.002	-0.013	10.568	-0.066	-0.066	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.004	-0.012	12.093	-0.064	-0.064	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.825	-0.892	14.067	-0.433	-0.433	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.850	-0.905	14.187	-0.423	-0.423	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.989	1.002	8.601	0.060	0.060	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.144	-0.098	9.834	-0.130	-0.130	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.950	-0.977	11.812	-1.193	-1.193	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.005	0.019	14.847	0.049	0.049	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.010	0.026	14.658	0.024	0.024	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.045	-0.033	16.668	0.072	0.072	0.000	0.000	0.000	0.000
66	A	67	HIS	0	0.023	-0.016	14.423	0.066	0.066	0.000	0.000	0.000	0.000
67	A	68	GLN	0	-0.065	-0.027	16.036	0.048	0.048	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.020	-0.029	17.547	0.056	0.056	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.027	-0.005	13.278	0.065	0.065	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.014	-0.001	8.325	-0.134	-0.134	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.011	0.011	7.951	0.263	0.263	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.852	0.908	2.722	-8.086	-6.986	0.782	-0.626	-1.255	0.005
73	A	74	VAL	0	0.046	0.009	3.756	1.414	1.692	0.000	-0.048	-0.229	0.000
74	A	75	LYS	1	0.850	0.934	2.827	-4.887	-2.948	0.602	-1.357	-1.184	-0.012
75	A	76	PRO	0	0.016	0.008	2.328	-1.652	-0.995	1.667	-0.874	-1.449	-0.002
76	A	77	GLY	0	0.001	0.020	5.087	0.781	0.854	-0.001	-0.003	-0.068	0.000
77	A	78	ARG	1	0.802	0.872	8.861	-0.136	-0.136	0.000	0.000	0.000	0.000
78	A	79	GLN	0	0.009	0.008	9.528	0.029	0.029	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.006	0.003	12.450	0.078	0.078	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.009	-0.013	15.571	-0.094	-0.094	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.709	-0.838	18.013	-0.134	-0.134	0.000	0.000	0.000	0.000
82	A	83	ASN	0	-0.043	-0.032	20.780	0.013	0.013	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.751	-0.855	17.346	-0.074	-0.074	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.023	0.022	20.884	0.009	0.009	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.034	0.000	22.972	0.009	0.009	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.901	-0.933	22.324	0.052	0.052	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.038	-0.017	20.100	0.010	0.010	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.001	-0.001	22.806	0.005	0.005	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.036	0.029	26.361	0.006	0.006	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.129	-0.060	23.596	0.013	0.013	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.058	-0.043	23.894	0.003	0.003	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.939	-0.960	27.523	0.032	0.032	0.000	0.000	0.000	0.000
93	A	94	GLN	0	-0.003	-0.017	30.285	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	95	PRO	0	-0.027	-0.008	28.613	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.031	0.010	28.332	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.014	-0.028	25.571	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.023	0.031	26.108	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.010	-0.005	26.344	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.012	-0.007	25.015	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.751	-0.860	27.861	-0.184	-0.184	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.063	0.028	29.461	0.009	0.009	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.021	0.018	26.184	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	THR	0	0.016	-0.005	26.295	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.769	-0.873	26.242	-0.363	-0.363	0.000	0.000	0.000	0.000
105	A	106	PRO	0	-0.046	-0.036	21.627	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	HIS	0	0.021	0.010	22.959	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.010	-0.034	25.271	0.021	0.021	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.008	0.008	20.143	0.012	0.012	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.033	0.016	21.573	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.016	0.008	22.513	0.017	0.017	0.000	0.000	0.000	0.000
111	A	112	CYS	0	-0.026	-0.013	25.707	0.022	0.022	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.013	0.008	18.987	0.015	0.015	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.935	0.968	22.763	0.276	0.276	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.017	-0.021	23.638	0.028	0.028	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.029	0.004	24.172	0.023	0.023	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.890	-0.944	20.770	-0.164	-0.164	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.029	-0.010	23.536	0.026	0.026	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.043	-0.020	26.470	0.018	0.018	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.016	0.011	25.611	0.016	0.016	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.090	-0.050	24.636	0.011	0.011	0.000	0.000	0.000	0.000
121	A	122	HIS	0	0.028	0.006	23.404	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.005	-0.009	21.645	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.018	0.003	21.568	0.010	0.010	0.000	0.000	0.000	0.000
124	A	125	ILE	0	0.012	0.009	21.882	-0.029	-0.029	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.012	-0.001	21.991	0.004	0.004	0.000	0.000	0.000	0.000
126	A	127	PRO	0	-0.010	-0.004	24.195	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.861	0.917	21.137	0.276	0.276	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.909	-0.948	23.375	-0.310	-0.310	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.934	0.955	26.151	0.246	0.246	0.000	0.000	0.000	0.000
130	A	131	SER	0	0.052	0.039	24.044	0.006	0.006	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.004	0.003	23.215	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	133	GLN	0	0.002	0.001	18.209	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.038	0.021	14.115	0.012	0.012	0.000	0.000	0.000	0.000
134	A	135	ASN	0	0.018	0.007	15.202	-0.126	-0.126	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.067	0.016	15.907	0.014	0.014	0.000	0.000	0.000	0.000
136	A	137	THR	0	-0.009	-0.019	16.804	0.017	0.017	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.042	0.049	18.594	0.046	0.046	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.926	0.942	10.725	1.554	1.554	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.927	0.965	17.335	0.673	0.673	0.000	0.000	0.000	0.000
140	A	141	VAL	0	-0.014	-0.008	19.022	0.049	0.049	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.008	0.004	18.752	0.047	0.047	0.000	0.000	0.000	0.000
142	A	143	CYS	0	-0.129	-0.059	19.896	0.049	0.049	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.058	0.031	16.300	0.038	0.038	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.059	0.037	16.462	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	146	ALA	0	-0.066	-0.035	14.882	0.007	0.007	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.832	-0.893	10.601	-1.176	-1.176	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.018	0.018	13.804	0.078	0.078	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.017	0.013	16.807	0.056	0.056	0.000	0.000	0.000	0.000
149	A	150	PRO	0	-0.004	0.022	16.555	-0.064	-0.064	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.009	-0.012	16.919	0.019	0.019	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.002	0.004	17.539	-0.043	-0.043	0.000	0.000	0.000	0.000
152	A	153	ARG	1	0.859	0.919	18.069	0.465	0.465	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.000	0.002	20.959	0.013	0.013	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.080	-0.047	24.040	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.015	-0.019	26.198	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.044	0.015	28.194	0.004	0.004	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.052	0.028	30.191	0.008	0.008	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.818	0.902	26.869	0.132	0.132	0.000	0.000	0.000	0.000
159	A	160	THR	0	0.046	0.017	26.822	0.010	0.010	0.000	0.000	0.000	0.000
160	A	161	MET	0	-0.031	-0.012	29.634	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.945	0.973	32.362	0.085	0.085	0.000	0.000	0.000	0.000
162	A	163	MET	0	0.002	0.023	27.415	0.009	0.009	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.017	-0.020	27.954	0.006	0.006	0.000	0.000	0.000	0.000
164	A	165	GLN	0	-0.034	-0.043	31.797	0.006	0.006	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-1.015	-1.001	34.598	-0.038	-0.038	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.881	-0.935	30.776	0.003	0.003	0.000	0.000	0.000	0.000
167	A	168	ASN	0	-0.079	-0.037	33.955	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.035	-0.027	30.087	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	TRP	0	-0.037	-0.019	34.417	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.022	-0.022	33.409	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.009	0.016	35.750	0.002	0.002	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.039	-0.001	35.774	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.021	-0.027	36.030	0.004	0.004	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.036	-0.031	38.523	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.016	0.007	41.198	0.004	0.004	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.883	-0.936	43.840	-0.092	-0.092	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.024	0.010	43.893	0.002	0.002	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.859	-0.916	45.985	-0.057	-0.057	0.000	0.000	0.000	0.000
179	A	180	HIS	1	0.737	0.840	44.191	0.063	0.063	0.000	0.000	0.000	0.000
180	A	181	THR	0	0.007	-0.022	45.238	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.002	0.000	38.753	0.003	0.003	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.008	-0.015	41.311	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	GLN	0	-0.057	-0.003	44.704	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	SER	0	0.002	-0.018	41.506	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.938	0.972	42.270	0.035	0.035	0.000	0.000	0.000	0.000
186	A	187	MET	0	0.025	0.021	36.258	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	THR	0	0.003	0.003	36.745	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.044	0.026	36.953	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.836	0.928	31.096	0.004	0.004	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.002	0.012	32.884	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.029	0.027	30.960	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.009	-0.001	31.169	0.003	0.003	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.001	-0.011	31.073	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	195	MET	0	0.001	0.009	31.259	0.012	0.012	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.010	-0.006	31.779	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	197	ALA	0	-0.041	-0.021	32.957	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.836	-0.931	33.859	-0.175	-0.175	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.020	0.007	36.153	0.008	0.008	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.990	-0.997	36.229	-0.167	-0.167	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.021	0.033	37.032	0.008	0.008	0.000	0.000	0.000	0.000
201	A	202	MET	0	-0.027	-0.008	34.694	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.854	0.911	30.384	0.188	0.188	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.878	0.906	37.139	0.095	0.095	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.001	-0.002	35.835	0.004	0.004	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.014	-0.034	33.623	0.006	0.006	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.909	0.939	36.153	0.108	0.108	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.837	-0.898	38.978	-0.081	-0.081	0.000	0.000	0.000	0.000
208	A	209	HIS	0	-0.033	-0.018	36.417	0.007	0.007	0.000	0.000	0.000	0.000
209	A	210	CYS	0	-0.037	0.002	37.209	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.784	-0.857	38.360	-0.056	-0.056	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.808	-0.859	40.082	-0.056	-0.056	0.000	0.000	0.000	0.000
212	A	213	LEU	0	-0.005	-0.015	40.130	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.021	-0.003	38.226	0.004	0.004	0.000	0.000	0.000	0.000
214	A	215	SER	0	0.057	0.041	41.413	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	216	ILE	0	0.016	-0.010	38.083	0.004	0.004	0.000	0.000	0.000	0.000
216	A	217	PRO	0	-0.007	0.003	42.729	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	MET	0	0.002	0.001	42.709	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	219	ALA	0	-0.004	0.011	46.974	0.004	0.004	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.053	0.003	49.884	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	SER	0	-0.050	-0.019	49.344	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.012	-0.004	48.777	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	SER	0	-0.065	-0.017	46.014	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	224	SER	0	0.019	0.013	41.952	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.004	-0.009	38.056	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	ASN	0	0.026	0.018	32.762	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.052	0.015	30.841	0.004	0.004	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.047	-0.025	29.476	0.005	0.005	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.006	0.006	31.085	0.005	0.005	0.000	0.000	0.000	0.000
229	A	230	ALA	0	0.015	0.017	34.201	0.011	0.011	0.000	0.000	0.000	0.000
230	A	231	THR	0	0.013	-0.013	29.073	0.006	0.006	0.000	0.000	0.000	0.000
231	A	232	GLY	0	0.029	0.027	31.708	0.008	0.008	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.001	-0.008	32.553	0.011	0.011	0.000	0.000	0.000	0.000
233	A	234	CYS	0	-0.028	-0.007	34.707	0.011	0.011	0.000	0.000	0.000	0.000
234	A	235	LEU	0	0.020	0.011	28.472	0.008	0.008	0.000	0.000	0.000	0.000
235	A	236	PHE	0	0.006	-0.022	30.000	0.010	0.010	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.773	-0.849	34.647	-0.050	-0.050	0.000	0.000	0.000	0.000
237	A	238	ALA	0	0.017	-0.010	34.182	0.009	0.009	0.000	0.000	0.000	0.000
238	A	239	VAL	0	-0.014	-0.005	31.784	0.009	0.009	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.845	0.926	34.621	0.058	0.058	0.000	0.000	0.000	0.000
240	A	241	GLN	0	-0.082	-0.055	38.172	0.010	0.010	0.000	0.000	0.000	0.000
241	A	242	ARG	1	0.779	0.890	32.393	0.053	0.053	0.000	0.000	0.000	0.000
242	A	243	SER	0	-0.065	-0.019	35.997	0.007	0.007	0.000	0.000	0.000	0.000

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