FMO DATABASE

FMODB ID: VQLR1

Calculation Name: 3FTD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FTD

Chain ID: A

ChEMBL ID:

UniProt ID: O67680

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	239
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3101244.843173
FMO2-HF: Nuclear repulsion	3006647.774975
FMO2-HF: Total energy	-94597.068198
FMO2-MP2: Total energy	-94877.682899

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:7:SER)

Summations of interaction energy for fragment #1(A:7: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.
-3.658	-0.057000000000002	1.954	-2.637	-2.917	-0.018

Interaction energy analysis for fragmet #1(A:7:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.006

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	9	GLY	0	-0.035	-0.030	3.896	1.526	2.560	-0.012	-0.524	-0.498	0.001
4	A	10	GLN	0	-0.065	-0.026	3.560	2.235	2.913	0.041	-0.192	-0.527	-0.001
5	A	11	HIS	0	0.005	-0.002	6.197	0.553	0.553	0.000	0.000	0.000	0.000
6	A	12	LEU	0	-0.089	-0.047	9.686	0.187	0.187	0.000	0.000	0.000	0.000
7	A	13	LEU	0	-0.009	0.019	8.207	-0.131	-0.131	0.000	0.000	0.000	0.000
8	A	14	VAL	0	0.006	-0.016	11.521	0.015	0.015	0.000	0.000	0.000	0.000
9	A	15	SER	0	-0.010	-0.003	13.288	0.042	0.042	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.733	-0.874	10.954	0.040	0.040	0.000	0.000	0.000	0.000
11	A	17	GLY	0	0.007	0.017	14.940	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	18	VAL	0	-0.012	-0.013	18.329	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	19	LEU	0	0.004	0.001	12.719	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.865	0.931	14.263	-0.083	-0.083	0.000	0.000	0.000	0.000
15	A	21	LYS	1	0.827	0.903	18.487	0.047	0.047	0.000	0.000	0.000	0.000
16	A	22	ILE	0	-0.030	-0.032	18.792	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	23	ALA	0	0.024	0.010	18.024	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	24	GLU	-1	-0.841	-0.903	20.158	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	25	GLU	-1	-0.822	-0.904	23.348	-0.073	-0.073	0.000	0.000	0.000	0.000
20	A	26	LEU	0	-0.028	-0.003	20.824	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	27	ASN	0	-0.078	-0.051	24.845	0.008	0.008	0.000	0.000	0.000	0.000
22	A	28	ILE	0	-0.010	-0.006	20.434	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	29	GLU	-1	-0.795	-0.873	24.582	-0.060	-0.060	0.000	0.000	0.000	0.000
24	A	30	GLU	-1	-0.812	-0.902	25.754	-0.049	-0.049	0.000	0.000	0.000	0.000
25	A	31	GLY	0	-0.063	-0.044	26.808	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	32	ASN	0	-0.049	-0.031	24.496	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	33	THR	0	0.007	0.013	23.426	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	34	VAL	0	-0.010	-0.002	19.541	0.005	0.005	0.000	0.000	0.000	0.000
29	A	35	VAL	0	0.006	0.000	20.088	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	36	GLU	-1	-0.757	-0.872	13.574	-0.688	-0.688	0.000	0.000	0.000	0.000
31	A	37	VAL	0	-0.023	-0.013	17.573	-0.035	-0.035	0.000	0.000	0.000	0.000
32	A	38	GLY	0	-0.042	-0.027	17.614	0.030	0.030	0.000	0.000	0.000	0.000
33	A	39	GLY	0	0.037	0.014	13.782	-0.063	-0.063	0.000	0.000	0.000	0.000
34	A	40	GLY	0	0.004	-0.003	10.737	0.144	0.144	0.000	0.000	0.000	0.000
35	A	41	THR	0	-0.010	-0.023	10.597	-0.130	-0.130	0.000	0.000	0.000	0.000
36	A	42	GLY	0	0.073	0.033	6.961	0.116	0.116	0.000	0.000	0.000	0.000
37	A	43	ASN	0	-0.024	-0.012	6.993	0.361	0.361	0.000	0.000	0.000	0.000
38	A	44	LEU	0	-0.028	0.000	9.067	0.230	0.230	0.000	0.000	0.000	0.000
39	A	45	THR	0	0.050	-0.012	10.062	0.069	0.069	0.000	0.000	0.000	0.000
40	A	46	LYS	1	0.821	0.902	6.447	0.093	0.093	0.000	0.000	0.000	0.000
41	A	47	VAL	0	-0.023	-0.004	10.510	0.125	0.125	0.000	0.000	0.000	0.000
42	A	48	LEU	0	-0.012	-0.008	13.815	0.062	0.062	0.000	0.000	0.000	0.000
43	A	49	LEU	0	0.026	0.014	11.675	0.036	0.036	0.000	0.000	0.000	0.000
44	A	50	GLN	0	-0.060	-0.014	14.188	0.043	0.043	0.000	0.000	0.000	0.000
45	A	51	HIS	0	-0.030	-0.009	16.528	0.036	0.036	0.000	0.000	0.000	0.000
46	A	52	PRO	0	0.020	-0.001	19.934	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	53	LEU	0	-0.032	0.008	17.712	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	54	LYS	1	0.986	1.003	21.471	0.114	0.114	0.000	0.000	0.000	0.000
49	A	55	LYS	1	0.847	0.910	19.639	0.255	0.255	0.000	0.000	0.000	0.000
50	A	56	LEU	0	-0.006	-0.002	14.675	0.011	0.011	0.000	0.000	0.000	0.000
51	A	57	TYR	0	0.003	-0.008	17.063	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	58	VAL	0	0.000	-0.003	12.398	0.011	0.011	0.000	0.000	0.000	0.000
53	A	59	ILE	0	-0.043	-0.015	15.521	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	60	GLU	-1	-0.815	-0.889	11.092	-1.218	-1.218	0.000	0.000	0.000	0.000
55	A	61	LEU	0	0.021	0.007	14.597	0.013	0.013	0.000	0.000	0.000	0.000
56	A	62	ASP	-1	-0.829	-0.912	9.114	-1.851	-1.851	0.000	0.000	0.000	0.000
57	A	63	ARG	1	0.914	0.925	10.870	0.520	0.520	0.000	0.000	0.000	0.000
58	A	64	GLU	-1	-0.851	-0.904	5.256	-3.256	-3.256	0.000	0.000	0.000	0.000
59	A	65	MET	0	-0.022	0.005	6.113	-0.993	-0.993	0.000	0.000	0.000	0.000
60	A	66	VAL	0	-0.025	-0.023	7.535	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.913	-0.954	8.133	-0.900	-0.900	0.000	0.000	0.000	0.000
62	A	68	ASN	0	-0.028	-0.028	2.524	-4.053	-2.227	1.926	-1.920	-1.832	-0.018
63	A	69	LEU	0	-0.019	-0.013	4.899	0.655	0.718	-0.001	-0.001	-0.060	0.000
64	A	70	LYS	1	0.916	0.967	7.532	1.172	1.172	0.000	0.000	0.000	0.000
65	A	71	SER	0	-0.059	-0.023	5.316	0.563	0.563	0.000	0.000	0.000	0.000
66	A	72	ILE	0	-0.049	-0.028	7.347	0.381	0.381	0.000	0.000	0.000	0.000
67	A	73	GLY	0	0.023	0.012	9.375	-0.071	-0.071	0.000	0.000	0.000	0.000
68	A	74	ASP	-1	-0.838	-0.894	12.797	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	75	GLU	-1	-0.914	-0.961	14.759	-0.129	-0.129	0.000	0.000	0.000	0.000
70	A	76	ARG	1	0.736	0.838	16.484	0.044	0.044	0.000	0.000	0.000	0.000
71	A	77	LEU	0	-0.048	-0.015	11.114	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	78	GLU	-1	-0.877	-0.929	15.741	-0.290	-0.290	0.000	0.000	0.000	0.000
73	A	79	VAL	0	-0.005	-0.002	11.371	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	80	ILE	0	-0.010	-0.004	14.666	0.024	0.024	0.000	0.000	0.000	0.000
75	A	81	ASN	0	-0.057	-0.023	15.107	0.020	0.020	0.000	0.000	0.000	0.000
76	A	82	GLU	-1	-0.852	-0.936	16.928	-0.352	-0.352	0.000	0.000	0.000	0.000
77	A	83	ASP	-1	-0.762	-0.834	19.218	-0.434	-0.434	0.000	0.000	0.000	0.000
78	A	84	ALA	0	0.065	0.026	19.977	0.049	0.049	0.000	0.000	0.000	0.000
79	A	85	SER	0	-0.130	-0.101	21.918	0.046	0.046	0.000	0.000	0.000	0.000
80	A	86	LYS	1	0.800	0.880	24.721	0.354	0.354	0.000	0.000	0.000	0.000
81	A	87	PHE	0	0.034	0.031	23.434	0.018	0.018	0.000	0.000	0.000	0.000
82	A	88	PRO	0	0.022	0.027	25.435	0.006	0.006	0.000	0.000	0.000	0.000
83	A	89	PHE	0	0.061	0.025	22.633	0.004	0.004	0.000	0.000	0.000	0.000
84	A	90	CYS	0	-0.072	-0.024	26.216	0.005	0.005	0.000	0.000	0.000	0.000
85	A	91	SER	0	-0.078	-0.041	26.683	0.008	0.008	0.000	0.000	0.000	0.000
86	A	92	LEU	0	0.012	0.016	21.953	0.001	0.001	0.000	0.000	0.000	0.000
87	A	93	GLY	0	0.024	0.010	25.750	0.007	0.007	0.000	0.000	0.000	0.000
88	A	94	LYS	1	0.885	0.935	28.394	0.121	0.121	0.000	0.000	0.000	0.000
89	A	95	GLU	-1	-0.938	-0.969	29.900	-0.101	-0.101	0.000	0.000	0.000	0.000
90	A	96	LEU	0	-0.035	-0.004	24.817	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	97	LYS	1	0.811	0.909	24.412	0.107	0.107	0.000	0.000	0.000	0.000
92	A	98	VAL	0	-0.006	0.001	22.873	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	99	VAL	0	0.024	0.002	18.476	0.024	0.024	0.000	0.000	0.000	0.000
94	A	100	GLY	0	0.067	0.027	18.358	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	101	ASN	0	-0.032	-0.019	15.735	0.125	0.125	0.000	0.000	0.000	0.000
96	A	102	LEU	0	-0.006	0.001	17.787	-0.066	-0.066	0.000	0.000	0.000	0.000
97	A	103	PRO	0	0.041	0.026	17.317	0.043	0.043	0.000	0.000	0.000	0.000
98	A	104	TYR	0	0.040	0.000	20.077	0.029	0.029	0.000	0.000	0.000	0.000
99	A	105	ASN	0	-0.027	-0.006	21.248	0.012	0.012	0.000	0.000	0.000	0.000
100	A	106	VAL	0	0.026	0.009	20.813	0.009	0.009	0.000	0.000	0.000	0.000
101	A	107	ALA	0	0.004	0.013	23.712	0.010	0.010	0.000	0.000	0.000	0.000
102	A	108	SER	0	0.007	-0.014	24.664	0.008	0.008	0.000	0.000	0.000	0.000
103	A	109	LEU	0	0.007	0.007	26.473	0.014	0.014	0.000	0.000	0.000	0.000
104	A	110	ILE	0	0.055	0.035	21.159	0.007	0.007	0.000	0.000	0.000	0.000
105	A	111	ILE	0	-0.004	0.015	25.435	0.012	0.012	0.000	0.000	0.000	0.000
106	A	112	GLU	-1	-0.773	-0.853	28.004	-0.169	-0.169	0.000	0.000	0.000	0.000
107	A	113	ASN	0	-0.036	-0.040	25.566	0.034	0.034	0.000	0.000	0.000	0.000
108	A	114	THR	0	0.008	-0.005	26.517	0.001	0.001	0.000	0.000	0.000	0.000
109	A	115	VAL	0	-0.025	-0.006	28.577	0.012	0.012	0.000	0.000	0.000	0.000
110	A	116	TYR	0	-0.116	-0.106	31.504	0.017	0.017	0.000	0.000	0.000	0.000
111	A	117	ASN	0	0.011	0.003	29.060	0.007	0.007	0.000	0.000	0.000	0.000
112	A	118	LYS	1	0.909	0.917	31.307	0.117	0.117	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.898	-0.919	33.395	-0.111	-0.111	0.000	0.000	0.000	0.000
114	A	121	VAL	0	0.035	0.033	27.882	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	122	PRO	0	0.028	0.031	29.872	0.004	0.004	0.000	0.000	0.000	0.000
116	A	123	LEU	0	-0.010	-0.013	27.263	0.010	0.010	0.000	0.000	0.000	0.000
117	A	124	ALA	0	0.013	0.011	25.958	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	125	VAL	0	-0.019	-0.005	23.282	0.019	0.019	0.000	0.000	0.000	0.000
119	A	126	PHE	0	0.024	0.007	22.363	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	127	MET	0	-0.026	0.011	18.392	0.047	0.047	0.000	0.000	0.000	0.000
121	A	128	VAL	0	0.012	0.008	21.967	-0.034	-0.034	0.000	0.000	0.000	0.000
122	A	129	GLN	0	0.055	0.009	24.298	0.019	0.019	0.000	0.000	0.000	0.000
123	A	130	LYS	1	0.870	0.920	26.316	0.085	0.085	0.000	0.000	0.000	0.000
124	A	131	GLU	-1	-0.816	-0.889	29.140	-0.109	-0.109	0.000	0.000	0.000	0.000
125	A	132	VAL	0	0.002	-0.002	28.021	0.005	0.005	0.000	0.000	0.000	0.000
126	A	133	ALA	0	0.039	0.026	28.667	0.004	0.004	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.811	-0.893	30.558	-0.072	-0.072	0.000	0.000	0.000	0.000
128	A	135	LYS	1	0.806	0.892	33.807	0.114	0.114	0.000	0.000	0.000	0.000
129	A	136	LEU	0	-0.027	-0.001	29.923	0.005	0.005	0.000	0.000	0.000	0.000
130	A	137	GLN	0	0.049	0.030	34.007	0.010	0.010	0.000	0.000	0.000	0.000
131	A	138	GLY	0	-0.034	-0.011	35.633	0.006	0.006	0.000	0.000	0.000	0.000
132	A	139	LYS	1	0.892	0.934	37.706	0.071	0.071	0.000	0.000	0.000	0.000
133	A	140	LYS	1	0.838	0.900	37.228	0.071	0.071	0.000	0.000	0.000	0.000
134	A	141	ASP	-1	-0.790	-0.877	37.488	-0.092	-0.092	0.000	0.000	0.000	0.000
135	A	142	THR	0	-0.040	-0.031	38.233	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	143	GLY	0	0.014	-0.005	37.664	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	144	TRP	0	0.039	0.007	33.711	0.004	0.004	0.000	0.000	0.000	0.000
138	A	145	LEU	0	0.027	0.023	30.873	0.003	0.003	0.000	0.000	0.000	0.000
139	A	146	SER	0	-0.005	-0.018	35.500	0.001	0.001	0.000	0.000	0.000	0.000
140	A	147	VAL	0	-0.018	0.005	36.633	0.003	0.003	0.000	0.000	0.000	0.000
141	A	148	PHE	0	-0.019	-0.012	34.190	0.002	0.002	0.000	0.000	0.000	0.000
142	A	149	VAL	0	0.029	0.010	32.506	0.001	0.001	0.000	0.000	0.000	0.000
143	A	150	ARG	1	0.916	0.962	35.448	0.095	0.095	0.000	0.000	0.000	0.000
144	A	151	THR	0	-0.023	0.014	38.234	0.006	0.006	0.000	0.000	0.000	0.000
145	A	152	PHE	0	0.021	-0.011	36.307	0.004	0.004	0.000	0.000	0.000	0.000
146	A	153	TYR	0	-0.003	-0.003	31.924	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	154	ASP	-1	-0.820	-0.876	35.614	-0.076	-0.076	0.000	0.000	0.000	0.000
148	A	155	VAL	0	-0.029	-0.027	31.955	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	156	ASN	0	-0.029	-0.014	31.578	0.014	0.014	0.000	0.000	0.000	0.000
150	A	157	TYR	0	-0.017	-0.027	30.711	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	158	VAL	0	-0.001	0.014	26.728	0.009	0.009	0.000	0.000	0.000	0.000
152	A	159	MET	0	0.020	0.006	24.323	0.011	0.011	0.000	0.000	0.000	0.000
153	A	160	THR	0	-0.026	-0.005	27.369	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	161	VAL	0	0.020	0.005	21.094	0.011	0.011	0.000	0.000	0.000	0.000
155	A	162	PRO	0	0.000	-0.012	24.150	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	163	PRO	0	0.039	0.003	22.369	0.001	0.001	0.000	0.000	0.000	0.000
157	A	164	ARG	1	0.981	0.976	20.659	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	165	PHE	0	-0.011	0.013	19.050	0.025	0.025	0.000	0.000	0.000	0.000
159	A	166	PHE	0	-0.013	-0.009	16.284	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	167	VAL	0	0.003	0.010	13.901	0.042	0.042	0.000	0.000	0.000	0.000
161	A	168	PRO	0	0.110	0.040	13.778	-0.039	-0.039	0.000	0.000	0.000	0.000
162	A	169	PRO	0	0.002	0.015	17.108	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	170	PRO	0	-0.002	0.020	20.008	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	171	LYS	1	0.900	0.927	22.457	0.149	0.149	0.000	0.000	0.000	0.000
165	A	172	VAL	0	0.011	0.019	25.918	0.014	0.014	0.000	0.000	0.000	0.000
166	A	173	GLN	0	-0.001	-0.011	25.621	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	174	SER	0	0.014	0.021	22.009	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	175	ALA	0	-0.024	-0.017	25.027	0.023	0.023	0.000	0.000	0.000	0.000
169	A	176	VAL	0	0.038	0.026	22.805	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	177	ILE	0	-0.044	-0.023	25.495	0.020	0.020	0.000	0.000	0.000	0.000
171	A	178	LYS	1	0.878	0.928	26.533	0.073	0.073	0.000	0.000	0.000	0.000
172	A	179	LEU	0	-0.040	0.001	28.512	0.012	0.012	0.000	0.000	0.000	0.000
173	A	180	VAL	0	0.049	0.015	30.438	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	181	LYS	1	0.832	0.917	33.112	0.118	0.118	0.000	0.000	0.000	0.000
175	A	182	ASN	0	-0.061	-0.054	35.298	0.007	0.007	0.000	0.000	0.000	0.000
176	A	183	GLU	-1	-0.835	-0.907	38.783	-0.107	-0.107	0.000	0.000	0.000	0.000
177	A	184	LYS	1	0.797	0.904	39.347	0.091	0.091	0.000	0.000	0.000	0.000
178	A	185	PHE	0	0.026	0.004	43.678	0.004	0.004	0.000	0.000	0.000	0.000
179	A	186	PRO	0	0.026	0.029	44.125	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	187	VAL	0	-0.042	-0.028	42.124	0.002	0.002	0.000	0.000	0.000	0.000
181	A	188	LYS	1	0.904	0.951	42.762	0.078	0.078	0.000	0.000	0.000	0.000
182	A	189	ASP	-1	-0.802	-0.897	41.836	-0.117	-0.117	0.000	0.000	0.000	0.000
183	A	190	LEU	0	0.042	0.015	36.152	0.001	0.001	0.000	0.000	0.000	0.000
184	A	191	LYS	1	0.942	0.979	34.636	0.161	0.161	0.000	0.000	0.000	0.000
185	A	192	ASN	0	-0.023	-0.011	39.594	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	193	TYR	0	0.025	0.004	40.671	0.003	0.003	0.000	0.000	0.000	0.000
187	A	194	LYS	1	0.848	0.918	34.007	0.169	0.169	0.000	0.000	0.000	0.000
188	A	195	LYS	1	0.880	0.956	40.144	0.106	0.106	0.000	0.000	0.000	0.000
189	A	196	PHE	0	0.033	0.028	42.713	0.002	0.002	0.000	0.000	0.000	0.000
190	A	197	LEU	0	0.001	0.006	40.172	0.002	0.002	0.000	0.000	0.000	0.000
191	A	198	THR	0	-0.041	-0.056	38.325	0.001	0.001	0.000	0.000	0.000	0.000
192	A	199	LYS	1	0.911	0.968	41.115	0.082	0.082	0.000	0.000	0.000	0.000
193	A	200	ILE	0	-0.007	0.002	44.704	0.003	0.003	0.000	0.000	0.000	0.000
194	A	201	PHE	0	0.037	0.011	41.275	0.003	0.003	0.000	0.000	0.000	0.000
195	A	202	GLN	0	-0.044	-0.011	40.355	0.000	0.000	0.000	0.000	0.000	0.000
196	A	203	ASN	0	-0.004	-0.018	44.014	0.007	0.007	0.000	0.000	0.000	0.000
197	A	204	ARG	1	0.888	0.937	41.492	0.088	0.088	0.000	0.000	0.000	0.000
198	A	205	ARG	1	1.017	0.998	45.168	0.066	0.066	0.000	0.000	0.000	0.000
199	A	206	LYS	1	0.846	0.935	48.015	0.073	0.073	0.000	0.000	0.000	0.000
200	A	207	VAL	0	-0.010	0.005	50.458	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	208	LEU	0	0.076	0.039	49.609	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	209	ARG	1	0.896	0.922	52.960	0.045	0.045	0.000	0.000	0.000	0.000
203	A	210	LYS	1	0.899	0.961	53.924	0.054	0.054	0.000	0.000	0.000	0.000
204	A	211	LYS	1	0.728	0.862	46.865	0.076	0.076	0.000	0.000	0.000	0.000
205	A	212	ILE	0	0.015	0.015	49.688	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	213	PRO	0	0.083	0.038	53.641	0.002	0.002	0.000	0.000	0.000	0.000
207	A	214	GLU	-1	-0.822	-0.922	57.443	-0.046	-0.046	0.000	0.000	0.000	0.000
208	A	215	GLU	-1	-0.929	-0.948	59.386	-0.047	-0.047	0.000	0.000	0.000	0.000
209	A	216	LEU	0	0.106	0.047	55.688	0.000	0.000	0.000	0.000	0.000	0.000
210	A	217	LEU	0	-0.086	-0.032	53.566	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	218	LYS	1	0.857	0.903	57.051	0.044	0.044	0.000	0.000	0.000	0.000
212	A	219	GLU	-1	-0.887	-0.932	59.222	-0.049	-0.049	0.000	0.000	0.000	0.000
213	A	220	ALA	0	-0.011	-0.006	54.711	0.000	0.000	0.000	0.000	0.000	0.000
214	A	221	GLY	0	0.014	0.014	56.338	0.000	0.000	0.000	0.000	0.000	0.000
215	A	222	ILE	0	-0.065	-0.029	52.443	0.000	0.000	0.000	0.000	0.000	0.000
216	A	223	ASN	0	0.028	0.005	56.297	0.001	0.001	0.000	0.000	0.000	0.000
217	A	224	PRO	0	0.040	0.012	55.936	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	225	ASP	-1	-0.803	-0.885	56.145	-0.050	-0.050	0.000	0.000	0.000	0.000
219	A	226	ALA	0	0.011	0.019	52.532	0.000	0.000	0.000	0.000	0.000	0.000
220	A	227	ARG	1	0.901	0.933	48.591	0.055	0.055	0.000	0.000	0.000	0.000
221	A	228	VAL	0	0.024	0.011	44.619	0.001	0.001	0.000	0.000	0.000	0.000
222	A	229	GLU	-1	-0.857	-0.925	43.001	-0.079	-0.079	0.000	0.000	0.000	0.000
223	A	230	GLN	0	-0.033	-0.019	45.351	0.002	0.002	0.000	0.000	0.000	0.000
224	A	231	LEU	0	-0.027	0.015	47.125	0.003	0.003	0.000	0.000	0.000	0.000
225	A	232	SER	0	0.019	-0.023	46.186	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	233	LEU	0	-0.010	-0.031	41.617	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	234	GLU	-1	-0.825	-0.894	45.558	-0.056	-0.056	0.000	0.000	0.000	0.000
228	A	235	ASP	-1	-0.811	-0.885	49.150	-0.059	-0.059	0.000	0.000	0.000	0.000
229	A	236	PHE	0	-0.031	-0.028	44.714	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	237	PHE	0	0.012	0.005	46.140	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	238	LYS	1	0.853	0.934	47.991	0.054	0.054	0.000	0.000	0.000	0.000
232	A	239	LEU	0	0.010	0.005	50.229	0.001	0.001	0.000	0.000	0.000	0.000
233	A	240	TYR	0	-0.117	-0.079	46.495	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	241	ARG	1	0.907	0.948	48.795	0.071	0.071	0.000	0.000	0.000	0.000
235	A	242	LEU	0	0.072	0.045	51.805	0.000	0.000	0.000	0.000	0.000	0.000
236	A	243	ILE	0	-0.070	-0.027	50.683	0.000	0.000	0.000	0.000	0.000	0.000
237	A	244	GLU	-1	-0.814	-0.886	48.682	-0.085	-0.085	0.000	0.000	0.000	0.000
238	A	245	ASP	-1	-0.926	-0.959	52.376	-0.063	-0.063	0.000	0.000	0.000	0.000
239	A	246	SER	0	-0.137	-0.068	55.767	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:SER)