FMO DATABASE

FMODB ID: G61N1

Calculation Name: 3WYB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WYB

Chain ID: A

ChEMBL ID:

UniProt ID: G1UII1

Base Structure: X-ray

Registration Date: 2023-09-20

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	327
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4675848.404483
FMO2-HF: Nuclear repulsion	4549725.513669
FMO2-HF: Total energy	-126122.890815
FMO2-MP2: Total energy	-126494.135868

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.
-6.499	-4.665	0.001	-0.92	-0.914	0.001

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 : -0.022 / q_NPA : -0.024

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	ILE	0	0.019	0.016	3.569	-2.942	-1.169	0.002	-0.904	-0.871	0.001
4	A	5	ARG	1	0.786	0.869	4.964	2.961	2.961	0.000	0.000	0.000	0.000
5	A	6	ILE	0	0.032	-0.005	7.573	0.307	0.307	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.042	0.029	11.279	0.103	0.103	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.040	-0.009	14.317	0.011	0.011	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.035	0.013	17.865	0.028	0.028	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.037	0.032	21.106	0.016	0.016	0.000	0.000	0.000	0.000
10	A	11	TYR	0	-0.039	-0.071	21.709	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.031	0.019	24.614	0.024	0.024	0.000	0.000	0.000	0.000
12	A	13	ASN	0	0.044	-0.011	26.046	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.043	0.044	23.652	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.066	0.022	21.598	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.839	0.919	21.163	0.189	0.189	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.000	-0.014	22.391	0.002	0.002	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.065	0.019	17.057	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.770	-0.823	17.477	-0.350	-0.350	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.040	-0.022	17.584	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.046	0.026	18.239	0.008	0.008	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.019	0.011	12.248	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.061	-0.023	13.608	-0.051	-0.051	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.092	-0.040	15.626	0.056	0.056	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.028	-0.019	12.477	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	PRO	0	0.060	0.037	10.221	-0.160	-0.160	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.823	-0.871	7.055	-1.136	-1.136	0.000	0.000	0.000	0.000
27	A	28	MET	0	-0.022	-0.017	6.820	-1.095	-1.095	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.863	-0.932	6.088	-1.197	-1.197	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.033	0.012	9.471	-0.164	-0.164	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.017	0.003	8.847	0.083	0.083	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.001	-0.017	11.914	0.126	0.126	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.052	-0.015	15.496	-0.040	-0.040	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.048	0.026	16.109	0.033	0.033	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.028	-0.028	21.149	0.008	0.008	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.845	0.893	24.918	0.197	0.197	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.885	0.963	28.259	0.169	0.169	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.784	-0.894	28.157	-0.151	-0.151	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.089	0.032	24.362	0.004	0.004	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.933	0.971	26.334	0.125	0.125	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.110	-0.059	28.552	0.006	0.006	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.061	-0.031	24.767	0.003	0.003	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.024	0.012	25.577	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.012	0.015	19.664	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.978	0.990	22.473	0.183	0.183	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.069	-0.069	17.254	0.011	0.011	0.000	0.000	0.000	0.000
46	A	47	ASN	0	-0.104	-0.060	18.380	0.012	0.012	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.050	0.051	14.906	0.008	0.008	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.878	0.960	13.752	0.477	0.477	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.009	-0.002	18.386	-0.039	-0.039	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.040	-0.023	18.031	0.025	0.025	0.000	0.000	0.000	0.000
51	A	52	HIS	0	0.031	0.025	21.933	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.002	-0.016	22.666	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.903	-0.953	23.154	-0.199	-0.199	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.870	-0.933	21.448	-0.209	-0.209	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.035	-0.009	19.037	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	57	GLN	0	0.004	0.015	18.150	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.059	-0.043	18.816	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	TYR	0	0.007	-0.028	13.839	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.895	0.983	13.594	0.248	0.248	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.894	-0.961	11.872	-0.379	-0.379	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.966	-0.987	9.794	-0.576	-0.576	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.047	-0.033	9.286	-0.205	-0.205	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.843	-0.876	6.161	-2.917	-2.917	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.044	-0.035	9.447	0.222	0.222	0.000	0.000	0.000	0.000
65	A	66	MET	0	-0.019	0.013	12.423	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.003	-0.016	14.919	0.047	0.047	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.012	-0.013	17.839	0.030	0.030	0.000	0.000	0.000	0.000
68	A	69	CYS	0	-0.080	-0.034	20.708	0.013	0.013	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.006	0.011	23.483	0.023	0.023	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.032	0.015	26.777	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	72	SER	0	0.028	-0.037	29.817	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.055	-0.023	31.283	0.005	0.005	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.010	-0.017	33.511	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.828	-0.884	28.332	-0.200	-0.200	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.024	0.025	24.984	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.013	-0.002	28.030	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.819	-0.893	29.105	-0.203	-0.203	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.040	-0.037	24.620	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.024	0.019	23.926	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.011	-0.013	23.733	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	82	TYR	0	-0.032	0.009	23.553	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	83	PHE	0	0.027	-0.027	19.341	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.039	0.041	19.663	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	85	GLN	0	0.011	0.026	20.325	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	86	TYR	0	-0.083	-0.062	18.373	0.015	0.015	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.006	-0.005	13.857	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	88	ASN	0	0.030	0.036	11.619	0.169	0.169	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.023	-0.011	15.211	-0.067	-0.067	0.000	0.000	0.000	0.000
89	A	90	ILE	0	0.001	0.010	16.098	0.002	0.002	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.737	-0.841	18.981	-0.301	-0.301	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.043	0.013	22.536	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.033	-0.006	25.545	0.027	0.027	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.810	-0.874	28.137	-0.185	-0.185	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.062	-0.024	31.246	0.015	0.015	0.000	0.000	0.000	0.000
95	A	96	HIS	0	0.072	0.022	34.239	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.011	0.003	36.080	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.777	0.862	34.427	0.134	0.134	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.031	0.035	30.802	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.027	0.011	31.626	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.776	-0.863	32.684	-0.134	-0.134	0.000	0.000	0.000	0.000
101	A	102	TYR	0	-0.082	-0.073	24.998	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.041	0.019	25.985	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.883	-0.940	28.061	-0.161	-0.161	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.063	-0.034	29.347	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.021	-0.025	23.484	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	107	ASN	0	0.017	0.013	24.642	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.012	-0.004	25.218	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.030	-0.011	24.371	0.004	0.004	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.018	0.010	20.885	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.856	-0.932	21.187	-0.206	-0.206	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.089	-0.040	23.117	0.013	0.013	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.053	-0.028	19.804	0.010	0.010	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.035	-0.010	18.973	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.884	0.954	13.024	0.513	0.513	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.006	-0.001	15.418	0.045	0.045	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.011	0.003	16.921	-0.063	-0.063	0.000	0.000	0.000	0.000
117	A	118	ILE	0	-0.044	-0.017	17.070	0.035	0.035	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.007	0.009	20.589	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.083	-0.058	23.845	0.006	0.006	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.023	-0.014	20.733	0.010	0.010	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.039	0.004	23.932	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	TRP	0	-0.051	-0.030	25.433	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.739	-0.810	28.235	-0.143	-0.143	0.000	0.000	0.000	0.000
124	A	125	PRO	0	0.058	0.019	28.372	0.006	0.006	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.036	0.006	26.355	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.014	-0.013	24.275	0.016	0.016	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.012	-0.002	27.770	0.013	0.013	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.007	0.008	29.419	0.007	0.007	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.015	-0.010	24.881	0.011	0.011	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.038	-0.027	29.557	0.019	0.019	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.812	0.873	32.509	0.152	0.152	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.004	0.025	30.470	0.008	0.008	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.009	-0.016	31.071	0.009	0.009	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.016	0.002	33.769	0.008	0.008	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.877	-0.944	36.988	-0.091	-0.091	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.022	-0.013	34.014	0.005	0.005	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.046	-0.011	35.508	0.006	0.006	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.070	-0.035	38.250	0.007	0.007	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.034	0.026	40.896	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	VAL	0	-0.003	0.020	42.795	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.008	-0.030	45.258	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	ASN	0	-0.056	-0.020	44.652	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	144	THR	0	0.021	0.015	38.384	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	TYR	0	0.026	0.010	41.332	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.058	-0.039	36.636	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	147	PHE	0	0.024	0.009	39.119	0.003	0.003	0.000	0.000	0.000	0.000
147	A	148	TRP	0	-0.071	-0.049	34.935	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.006	-0.002	37.617	0.006	0.006	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.825	0.880	39.223	0.078	0.078	0.000	0.000	0.000	0.000
150	A	151	GLY	0	-0.012	-0.014	37.786	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.006	0.029	37.124	0.003	0.003	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.038	-0.016	36.622	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	154	GLN	0	-0.007	-0.015	34.228	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.049	0.031	36.984	0.004	0.004	0.000	0.000	0.000	0.000
155	A	156	HIS	0	0.012	0.016	38.564	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.009	-0.019	39.846	0.007	0.007	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.815	-0.908	37.785	-0.119	-0.119	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.071	-0.044	41.215	0.004	0.004	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.020	0.009	43.969	0.004	0.004	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.865	0.918	38.674	0.109	0.109	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.881	0.961	41.338	0.104	0.104	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.006	0.012	46.130	0.002	0.002	0.000	0.000	0.000	0.000
163	A	164	GLN	0	0.004	0.008	49.717	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.043	0.006	52.003	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.053	-0.018	47.392	0.002	0.002	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.810	0.921	46.964	0.067	0.067	0.000	0.000	0.000	0.000
167	A	168	ASN	0	-0.041	-0.044	42.391	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.001	-0.002	43.758	0.004	0.004	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.007	0.007	40.837	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	171	GLN	0	0.027	0.018	42.076	0.007	0.007	0.000	0.000	0.000	0.000
171	A	172	TYR	0	-0.051	-0.053	40.643	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	173	THR	0	-0.004	-0.010	40.500	0.004	0.004	0.000	0.000	0.000	0.000
173	A	174	ILE	0	0.019	-0.011	41.788	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	175	PRO	0	-0.010	0.012	41.761	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	ILE	0	0.027	0.019	44.565	0.003	0.003	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.875	-0.950	47.662	-0.064	-0.064	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.887	-0.917	48.886	-0.054	-0.054	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.079	0.028	48.391	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.034	-0.018	44.281	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.086	-0.061	46.550	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.902	0.968	49.000	0.055	0.055	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.043	-0.014	44.096	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.808	0.864	40.700	0.077	0.077	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.067	-0.008	46.239	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.043	-0.011	48.242	0.003	0.003	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.926	-0.965	49.175	-0.048	-0.048	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.061	-0.009	48.028	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.040	0.032	48.947	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.911	-0.943	49.821	-0.060	-0.060	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.030	-0.015	47.690	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	SER	0	-0.007	-0.036	49.329	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.075	-0.070	46.369	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.856	0.932	48.128	0.060	0.060	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.805	-0.867	50.844	-0.058	-0.058	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.845	0.937	45.008	0.079	0.079	0.000	0.000	0.000	0.000
196	A	197	HIS	0	0.017	0.012	42.222	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.044	0.038	46.376	0.002	0.002	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.830	0.912	42.382	0.089	0.089	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.822	-0.892	46.246	-0.069	-0.069	0.000	0.000	0.000	0.000
200	A	201	CYS	0	-0.031	-0.018	46.242	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	202	PHE	0	0.026	0.011	46.035	0.004	0.004	0.000	0.000	0.000	0.000
202	A	203	VAL	0	-0.021	-0.023	46.815	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.030	0.044	47.343	0.003	0.003	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.019	-0.020	49.944	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.809	-0.901	49.676	-0.067	-0.067	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.949	-0.977	53.134	-0.046	-0.046	0.000	0.000	0.000	0.000
207	A	208	GLY	0	-0.026	-0.016	56.274	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.040	-0.006	55.542	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.818	-0.913	57.674	-0.046	-0.046	0.000	0.000	0.000	0.000
210	A	211	PRO	0	-0.006	-0.018	57.138	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.036	0.018	57.473	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.813	0.912	56.604	0.056	0.056	0.000	0.000	0.000	0.000
213	A	214	VAL	0	0.024	0.012	52.488	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.879	-0.935	54.004	-0.057	-0.057	0.000	0.000	0.000	0.000
215	A	216	HIS	0	-0.037	-0.026	54.956	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.792	-0.892	52.996	-0.063	-0.063	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.038	-0.014	49.554	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.811	0.898	51.287	0.056	0.056	0.000	0.000	0.000	0.000
219	A	220	THR	0	-0.057	-0.027	53.511	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	MET	0	-0.032	0.004	47.692	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	222	PRO	0	0.036	0.015	49.491	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	ASN	0	-0.042	-0.013	44.941	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	224	TYR	0	-0.044	-0.038	41.037	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	225	PHE	0	0.024	-0.027	45.546	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	226	ASP	-1	-0.841	-0.909	48.954	-0.071	-0.071	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.875	-0.926	48.026	-0.075	-0.075	0.000	0.000	0.000	0.000
227	A	228	TYR	0	-0.048	-0.036	44.815	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.846	-0.897	50.570	-0.057	-0.057	0.000	0.000	0.000	0.000
229	A	230	THR	0	0.011	-0.003	49.590	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	231	THR	0	-0.054	-0.024	50.948	0.003	0.003	0.000	0.000	0.000	0.000
231	A	232	VAL	0	0.024	-0.005	50.945	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	233	HIS	0	0.012	0.022	50.653	0.005	0.005	0.000	0.000	0.000	0.000
233	A	234	PHE	0	-0.007	-0.013	51.446	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	235	ILE	0	-0.013	-0.002	47.469	0.002	0.002	0.000	0.000	0.000	0.000
235	A	236	SER	0	-0.029	-0.055	51.067	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.804	-0.923	45.506	-0.078	-0.078	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.837	-0.903	45.694	-0.067	-0.067	0.000	0.000	0.000	0.000
238	A	239	GLU	-1	-0.794	-0.866	46.214	-0.057	-0.057	0.000	0.000	0.000	0.000
239	A	240	LEU	0	-0.002	0.013	43.536	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.817	0.895	41.110	0.067	0.067	0.000	0.000	0.000	0.000
241	A	242	GLN	0	-0.059	-0.022	41.518	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.043	-0.021	42.519	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	HIS	0	-0.003	0.025	41.640	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	245	SER	0	0.015	-0.021	37.521	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	246	GLY	0	-0.058	-0.007	35.540	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	247	MET	0	-0.004	-0.019	32.681	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	PRO	0	0.037	0.040	33.282	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	249	HIS	0	0.012	-0.025	33.678	0.001	0.001	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.034	0.021	34.060	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.040	0.040	35.128	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	252	PHE	0	0.015	-0.017	36.102	0.001	0.001	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.025	0.019	34.405	0.002	0.002	0.000	0.000	0.000	0.000
253	A	254	ILE	0	-0.010	-0.009	37.159	0.001	0.001	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.791	0.890	39.518	0.083	0.083	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.011	-0.001	40.945	0.002	0.002	0.000	0.000	0.000	0.000
256	A	257	GLY	0	0.058	0.020	44.376	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.891	0.947	45.674	0.050	0.050	0.000	0.000	0.000	0.000
258	A	259	SER	0	-0.027	-0.012	47.031	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.886	-0.961	47.943	-0.043	-0.043	0.000	0.000	0.000	0.000
260	A	261	GLU	-1	-0.963	-0.968	50.300	-0.031	-0.031	0.000	0.000	0.000	0.000
261	A	262	GLY	0	-0.081	-0.039	51.670	0.001	0.001	0.000	0.000	0.000	0.000
262	A	263	HIS	0	0.001	0.013	48.406	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.837	0.918	48.328	0.045	0.045	0.000	0.000	0.000	0.000
264	A	265	GLN	0	0.041	0.022	43.180	0.002	0.002	0.000	0.000	0.000	0.000
265	A	266	ILE	0	-0.017	-0.025	42.004	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	267	ILE	0	-0.012	0.016	36.159	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	GLU	-1	-0.770	-0.868	37.627	-0.084	-0.084	0.000	0.000	0.000	0.000
268	A	269	PHE	0	-0.025	0.008	28.617	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	270	SER	0	0.008	-0.005	34.042	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.038	-0.008	29.336	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	272	ASN	0	-0.014	-0.016	32.749	0.007	0.007	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.021	-0.001	29.269	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.844	-0.926	31.731	-0.099	-0.099	0.000	0.000	0.000	0.000
274	A	275	SER	0	-0.072	-0.053	28.799	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	276	ASN	0	0.082	0.057	28.791	-0.025	-0.025	0.000	0.000	0.000	0.000
276	A	277	PRO	0	0.023	0.021	27.276	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	278	MET	0	0.035	0.034	24.609	-0.034	-0.034	0.000	0.000	0.000	0.000
278	A	279	PHE	0	0.020	0.029	23.874	-0.028	-0.028	0.000	0.000	0.000	0.000
279	A	280	THR	0	0.003	-0.013	23.922	-0.023	-0.023	0.000	0.000	0.000	0.000
280	A	281	SER	0	0.005	-0.022	21.252	-0.029	-0.029	0.000	0.000	0.000	0.000
281	A	282	SER	0	-0.022	-0.023	19.698	-0.053	-0.053	0.000	0.000	0.000	0.000
282	A	283	ALA	0	-0.002	0.005	19.176	-0.041	-0.041	0.000	0.000	0.000	0.000
283	A	284	LEU	0	0.002	-0.002	19.150	-0.035	-0.035	0.000	0.000	0.000	0.000
284	A	285	VAL	0	0.018	0.010	14.185	-0.066	-0.066	0.000	0.000	0.000	0.000
285	A	286	ALA	0	-0.026	-0.011	14.540	-0.116	-0.116	0.000	0.000	0.000	0.000
286	A	287	TYR	0	0.058	-0.007	15.165	-0.053	-0.053	0.000	0.000	0.000	0.000
287	A	288	ALA	0	0.023	0.027	13.107	-0.020	-0.020	0.000	0.000	0.000	0.000
288	A	289	ARG	1	0.742	0.831	10.197	0.788	0.788	0.000	0.000	0.000	0.000
289	A	290	ALA	0	-0.011	0.001	11.657	-0.052	-0.052	0.000	0.000	0.000	0.000
290	A	291	ALA	0	0.031	0.000	13.643	0.003	0.003	0.000	0.000	0.000	0.000
291	A	292	TYR	0	0.011	0.008	4.312	-0.479	-0.418	-0.001	-0.016	-0.043	0.000
292	A	293	ARG	1	0.863	0.921	9.573	0.872	0.872	0.000	0.000	0.000	0.000
293	A	294	LEU	0	0.007	0.002	11.019	0.107	0.107	0.000	0.000	0.000	0.000
294	A	295	SER	0	0.008	0.011	11.518	0.060	0.060	0.000	0.000	0.000	0.000
295	A	296	GLN	0	-0.024	-0.014	6.056	0.234	0.234	0.000	0.000	0.000	0.000
296	A	297	ASN	0	-0.118	-0.051	10.754	0.133	0.133	0.000	0.000	0.000	0.000
297	A	298	GLY	0	-0.006	-0.002	13.933	0.063	0.063	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.845	-0.898	15.881	-0.278	-0.278	0.000	0.000	0.000	0.000
299	A	300	LYS	1	0.783	0.870	16.870	0.171	0.171	0.000	0.000	0.000	0.000
300	A	301	GLY	0	0.063	0.038	19.226	0.028	0.028	0.000	0.000	0.000	0.000
301	A	302	ALA	0	-0.047	-0.024	20.851	-0.041	-0.041	0.000	0.000	0.000	0.000
302	A	303	LYS	1	0.791	0.888	20.120	0.326	0.326	0.000	0.000	0.000	0.000
303	A	304	THR	0	0.000	-0.008	23.011	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	305	VAL	0	0.018	-0.015	23.077	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	306	PHE	0	-0.047	-0.027	24.207	0.001	0.001	0.000	0.000	0.000	0.000
306	A	307	ASP	-1	-0.810	-0.879	23.062	-0.217	-0.217	0.000	0.000	0.000	0.000
307	A	308	ILE	0	-0.048	-0.025	18.433	-0.026	-0.026	0.000	0.000	0.000	0.000
308	A	309	PRO	0	0.006	0.015	19.283	0.016	0.016	0.000	0.000	0.000	0.000
309	A	310	PHE	0	0.084	0.010	19.399	-0.037	-0.037	0.000	0.000	0.000	0.000
310	A	311	GLY	0	-0.019	0.003	18.509	-0.021	-0.021	0.000	0.000	0.000	0.000
311	A	312	LEU	0	-0.016	-0.018	14.227	-0.029	-0.029	0.000	0.000	0.000	0.000
312	A	313	LEU	0	0.014	0.026	14.272	-0.113	-0.113	0.000	0.000	0.000	0.000
313	A	314	SER	0	-0.011	0.009	14.845	-0.040	-0.040	0.000	0.000	0.000	0.000
314	A	315	PRO	0	0.022	0.009	10.571	-0.086	-0.086	0.000	0.000	0.000	0.000
315	A	316	LYS	1	0.785	0.883	10.926	0.131	0.131	0.000	0.000	0.000	0.000
316	A	317	SER	0	0.049	0.012	13.154	-0.074	-0.074	0.000	0.000	0.000	0.000
317	A	318	PRO	0	0.040	0.001	14.018	0.006	0.006	0.000	0.000	0.000	0.000
318	A	319	GLU	-1	-0.801	-0.886	16.746	-0.027	-0.027	0.000	0.000	0.000	0.000
319	A	320	ASP	-1	-0.833	-0.916	15.707	0.098	0.098	0.000	0.000	0.000	0.000
320	A	321	LEU	0	-0.014	0.004	17.074	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	322	ARG	1	0.805	0.887	19.796	0.053	0.053	0.000	0.000	0.000	0.000
322	A	323	LYS	1	0.855	0.923	19.600	-0.054	-0.054	0.000	0.000	0.000	0.000
323	A	324	GLU	-1	-0.868	-0.905	19.926	-0.025	-0.025	0.000	0.000	0.000	0.000
324	A	325	LEU	0	0.012	-0.008	20.909	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.028	0.027	24.394	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	327	THR	0	0.019	-0.003	26.425	0.001	0.001	0.000	0.000	0.000	0.000
327	A	328	ARG	1	0.936	0.976	28.358	0.013	0.013	0.000	0.000	0.000	0.000

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