FMO DATABASE

FMODB ID: VR4R1

Calculation Name: 1G62-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1G62

Chain ID: A

ChEMBL ID:

UniProt ID: Q12522

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	224
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2670026.581479
FMO2-HF: Nuclear repulsion	2584899.475135
FMO2-HF: Total energy	-85127.106344
FMO2-MP2: Total energy	-85374.82702

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:1:MET)

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

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.
-25.289	-11.016	5.358	-7.915	-11.713	-0.07

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : 0.020

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	3	THR	0	-0.004	-0.012	2.521	-4.411	-0.872	1.289	-2.117	-2.710	-0.007
4	A	4	ARG	1	0.778	0.902	5.122	1.780	1.843	-0.001	-0.003	-0.059	0.000
5	A	5	THR	0	0.002	-0.003	8.402	-0.017	-0.017	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.031	-0.035	11.814	0.102	0.102	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.003	0.029	15.452	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.851	-0.927	18.491	-0.353	-0.353	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.015	-0.009	19.290	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.004	0.011	19.470	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.009	-0.006	15.342	-0.136	-0.136	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.920	-0.953	15.142	-0.496	-0.496	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.030	0.017	12.322	0.079	0.079	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.054	0.036	15.569	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.041	-0.024	16.436	0.076	0.076	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.041	-0.030	18.382	0.062	0.062	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.006	-0.014	14.484	-0.061	-0.061	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.830	0.914	15.587	0.484	0.484	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.004	0.014	7.926	0.033	0.033	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.036	0.032	12.638	0.073	0.073	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.037	-0.037	10.475	-0.232	-0.232	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.050	-0.027	12.035	0.020	0.020	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.011	0.000	14.044	0.020	0.020	0.000	0.000	0.000	0.000
24	A	24	CYS	0	-0.002	0.022	12.290	-0.090	-0.090	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.006	0.008	14.314	0.071	0.071	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.051	0.016	14.788	-0.060	-0.060	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.038	0.021	17.690	0.078	0.078	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.006	0.008	20.572	-0.030	-0.030	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.038	-0.010	23.178	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.013	0.012	19.795	0.008	0.008	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.016	-0.014	18.836	0.012	0.012	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.821	-0.909	16.634	-0.743	-0.743	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.028	-0.018	13.632	-0.098	-0.098	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.008	0.002	13.404	-0.138	-0.138	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.019	-0.028	13.377	-0.111	-0.111	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.021	-0.005	12.251	-0.109	-0.109	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.044	0.001	9.198	-0.165	-0.165	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.018	-0.001	7.999	-0.527	-0.527	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.872	-0.971	8.847	-0.908	-0.908	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.054	-0.033	8.705	0.131	0.131	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.881	-0.942	2.540	-14.110	-11.059	0.990	-1.966	-2.076	-0.024
42	A	42	LEU	0	-0.072	-0.026	6.067	0.161	0.161	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.026	0.016	8.522	0.316	0.316	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.983	-0.995	11.278	-0.411	-0.411	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.082	-0.029	10.485	0.093	0.093	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.038	-0.016	10.694	0.095	0.095	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.007	-0.002	13.717	-0.071	-0.071	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.042	0.030	11.917	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.011	-0.010	15.793	0.052	0.052	0.000	0.000	0.000	0.000
50	A	50	HIS	1	0.846	0.941	17.474	0.571	0.571	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.041	0.003	20.841	0.055	0.055	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.048	-0.046	23.449	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.019	0.005	24.106	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.000	0.009	27.144	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.028	-0.012	30.071	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.090	-0.038	27.553	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.882	0.903	24.016	0.384	0.384	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.007	0.015	22.906	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.014	-0.012	18.668	0.019	0.019	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.011	0.041	19.041	0.009	0.009	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.848	0.916	18.400	0.446	0.446	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.042	-0.016	22.624	0.039	0.039	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.012	0.008	21.139	0.016	0.016	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.033	0.016	20.560	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.021	0.020	19.646	0.020	0.020	0.000	0.000	0.000	0.000
66	A	66	ASN	0	0.001	0.003	16.864	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.957	0.976	14.781	0.091	0.091	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.803	0.870	17.477	0.082	0.082	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.044	0.026	21.031	0.014	0.014	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.040	-0.017	20.175	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.013	0.004	22.729	0.024	0.024	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.004	-0.018	24.699	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.061	0.042	27.040	0.021	0.021	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.030	-0.008	30.023	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.024	-0.024	32.757	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.029	-0.010	28.375	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.009	-0.024	31.116	0.015	0.015	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.774	-0.889	31.834	-0.157	-0.157	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.012	0.006	32.699	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.717	-0.812	27.985	-0.253	-0.253	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.022	0.013	27.695	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.065	-0.037	28.576	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.034	-0.023	23.778	0.021	0.021	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.009	0.010	22.645	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.856	0.919	24.466	0.179	0.179	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.052	-0.011	26.227	0.009	0.009	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.005	0.002	21.851	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.039	-0.008	19.891	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.043	0.016	18.804	0.027	0.027	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.884	-0.956	22.043	-0.149	-0.149	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.077	-0.038	21.433	0.007	0.007	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.059	0.006	20.642	0.008	0.008	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.812	0.903	23.038	0.101	0.101	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.026	0.013	24.315	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.040	-0.017	26.597	0.018	0.018	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.774	0.862	28.390	0.144	0.144	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.022	0.004	28.719	0.013	0.013	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.835	-0.868	31.405	-0.139	-0.139	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.766	-0.898	29.523	-0.153	-0.153	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.780	0.845	32.912	0.122	0.122	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.001	0.027	31.844	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.041	-0.039	29.042	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.009	0.017	26.392	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.098	0.041	25.313	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.030	-0.006	22.197	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.044	-0.042	22.039	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.023	0.000	24.573	0.016	0.016	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.004	-0.002	22.565	0.020	0.020	0.000	0.000	0.000	0.000
109	A	109	CYS	0	-0.032	0.003	19.058	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.036	-0.004	18.454	0.031	0.031	0.000	0.000	0.000	0.000
111	A	111	ASN	0	0.094	0.065	15.465	-0.054	-0.054	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.811	-0.924	15.297	-0.196	-0.196	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.029	-0.004	16.718	0.020	0.020	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.027	0.016	20.271	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.014	-0.012	20.815	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.009	0.004	22.805	0.018	0.018	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.027	-0.030	24.652	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.062	0.027	27.367	0.016	0.016	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.001	-0.013	29.656	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.921	-0.969	32.472	-0.073	-0.073	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.085	-0.028	30.205	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.827	-0.885	33.920	-0.080	-0.080	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.758	0.812	35.006	0.046	0.046	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.808	-0.889	35.464	-0.057	-0.057	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.033	-0.055	31.471	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.830	-0.889	30.852	-0.067	-0.067	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.810	-0.882	30.795	-0.048	-0.048	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.022	0.000	30.872	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.014	-0.007	25.885	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.032	-0.020	26.833	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.822	-0.902	27.599	-0.080	-0.080	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.079	-0.055	25.612	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.031	-0.008	21.911	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.017	0.009	23.209	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.090	-0.015	21.403	0.009	0.009	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.911	-0.923	24.730	0.017	0.017	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.011	-0.019	25.416	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.017	0.005	26.155	0.011	0.011	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.786	0.896	27.801	0.044	0.044	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.039	0.009	27.114	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.029	-0.010	28.388	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.018	0.021	22.829	0.012	0.012	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.001	-0.011	25.937	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.009	0.002	27.825	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.079	-0.031	26.811	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.085	0.026	28.513	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.052	-0.012	26.264	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.078	0.021	24.003	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.003	0.020	21.055	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.037	-0.038	20.290	-0.052	-0.052	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.096	-0.053	21.319	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	152	CYS	0	0.025	-0.005	18.406	0.046	0.046	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.019	0.016	13.469	-0.057	-0.057	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.008	-0.017	14.495	0.070	0.070	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.077	0.045	9.739	-0.039	-0.039	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.049	-0.056	12.050	0.030	0.030	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.036	-0.003	9.192	0.211	0.211	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.074	0.032	12.169	0.103	0.103	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.004	-0.009	13.676	-0.110	-0.110	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.047	-0.003	12.850	0.054	0.054	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.030	0.005	15.933	-0.057	-0.057	0.000	0.000	0.000	0.000
162	A	162	HIS	0	0.081	0.038	19.294	0.012	0.012	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.008	0.008	19.773	0.027	0.027	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.053	-0.037	21.194	0.008	0.008	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.029	-0.017	23.045	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.002	-0.005	24.761	0.019	0.019	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.029	-0.014	24.783	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.045	0.032	26.301	0.009	0.009	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.801	-0.890	26.542	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.043	-0.022	21.316	0.016	0.016	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.936	-0.952	23.220	0.127	0.127	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.961	-0.978	25.344	0.039	0.039	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.003	-0.017	23.055	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.010	-0.017	21.104	0.006	0.006	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.065	-0.038	22.013	0.013	0.013	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.057	-0.017	24.631	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.022	-0.027	19.674	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.050	-0.017	19.903	0.017	0.017	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.033	-0.001	15.674	0.034	0.034	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.024	-0.013	15.438	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.020	0.016	16.173	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.007	-0.003	15.818	0.029	0.029	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.030	0.000	17.515	-0.045	-0.045	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.001	-0.014	15.822	0.038	0.038	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.077	-0.055	15.476	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.021	0.013	11.801	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.075	-0.046	12.970	-0.024	-0.024	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.829	0.900	14.230	0.447	0.447	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.001	0.000	16.045	0.028	0.028	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.016	0.010	17.748	0.046	0.046	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.059	0.011	18.093	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.017	0.002	20.157	0.022	0.022	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.041	-0.006	15.850	-0.061	-0.061	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.024	0.019	16.138	-0.063	-0.063	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.016	-0.021	17.219	-0.054	-0.054	0.000	0.000	0.000	0.000
196	A	196	GLY	0	-0.011	-0.013	16.118	-0.051	-0.051	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.035	-0.009	10.058	-0.051	-0.051	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.018	0.010	10.187	0.174	0.174	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.028	-0.024	7.284	-0.299	-0.299	0.000	0.000	0.000	0.000
200	A	200	ASN	0	0.000	0.000	6.860	0.023	0.023	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.773	-0.902	7.260	-0.076	-0.076	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.059	-0.026	4.551	0.465	0.651	-0.001	-0.030	-0.155	0.000
203	A	203	LEU	0	0.029	0.035	2.451	-4.932	-2.758	1.088	-1.442	-1.819	-0.015
204	A	204	ALA	0	-0.001	0.002	3.736	2.034	2.366	0.001	-0.087	-0.246	0.000
205	A	205	VAL	0	0.005	0.022	5.976	-0.718	-0.718	0.000	0.000	0.000	0.000
206	A	206	THR	0	0.022	-0.007	7.851	0.593	0.593	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.082	0.032	10.313	-0.115	-0.115	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.037	-0.043	11.145	-0.037	-0.037	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.795	-0.886	12.122	-0.467	-0.467	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.057	0.004	9.246	0.109	0.109	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.012	-0.031	10.364	-0.055	-0.055	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.019	0.002	8.677	-0.091	-0.091	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.040	0.002	8.764	0.031	0.031	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.699	-0.808	10.615	-0.285	-0.285	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.020	0.009	3.704	-0.012	0.159	0.001	-0.018	-0.153	0.000
216	A	216	SER	0	-0.024	-0.004	6.076	0.157	0.157	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.011	-0.011	7.653	0.333	0.333	0.000	0.000	0.000	0.000
218	A	218	ILE	0	0.020	0.014	6.809	0.094	0.094	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.866	-0.939	2.684	-3.122	-0.977	0.502	-1.140	-1.507	-0.014
220	A	220	SER	0	-0.061	-0.014	6.134	0.497	0.568	-0.001	-0.001	-0.068	0.000
221	A	221	ILE	0	-0.023	-0.019	9.186	0.029	0.029	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.050	-0.026	7.566	-0.134	-0.134	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.818	0.904	7.884	-1.089	-1.089	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.003	0.010	2.496	-0.205	2.336	1.490	-1.111	-2.920	-0.010

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