FMO DATABASE

FMODB ID: 17R4Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4671554.557959
FMO2-HF: Nuclear repulsion	4545433.959681
FMO2-HF: Total energy	-126120.598278
FMO2-MP2: Total energy	-126491.760557

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.
-7.338	-5.422	-0.01	-0.931	-0.975	0

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 : 0.001 / q_NPA : -0.022

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].
3	A	4	ILE	0	0.026	0.024	3.576	-3.032	-1.270	-0.008	-0.909	-0.846
4	A	5	ARG	1	0.825	0.905	4.768	2.938	3.054	-0.001	-0.009	-0.106
5	A	6	ILE	0	0.028	0.000	7.752	0.353	0.353	0.000	0.000	0.000
6	A	7	GLY	0	0.040	0.024	11.301	0.123	0.123	0.000	0.000	0.000
7	A	8	ILE	0	-0.037	-0.003	14.527	0.007	0.007	0.000	0.000	0.000
8	A	9	VAL	0	0.033	0.010	17.999	0.037	0.037	0.000	0.000	0.000
9	A	10	GLY	0	0.026	0.025	21.199	0.014	0.014	0.000	0.000	0.000
10	A	11	TYR	0	-0.056	-0.075	21.678	-0.003	-0.003	0.000	0.000	0.000
11	A	12	GLY	0	0.024	0.011	24.808	0.027	0.027	0.000	0.000	0.000
12	A	13	ASN	0	0.046	-0.012	26.226	-0.016	-0.016	0.000	0.000	0.000
13	A	14	LEU	0	0.047	0.036	23.768	-0.009	-0.009	0.000	0.000	0.000
14	A	15	GLY	0	0.057	0.020	21.624	-0.029	-0.029	0.000	0.000	0.000
15	A	16	ARG	1	0.889	0.948	21.352	0.210	0.210	0.000	0.000	0.000
16	A	17	GLY	0	-0.005	-0.015	22.376	0.000	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.085	0.030	16.960	-0.018	-0.018	0.000	0.000	0.000
18	A	19	GLU	-1	-0.795	-0.852	17.525	-0.409	-0.409	0.000	0.000	0.000
19	A	20	ALA	0	-0.033	-0.018	17.555	-0.014	-0.014	0.000	0.000	0.000
20	A	21	ALA	0	0.044	0.022	18.139	0.002	0.002	0.000	0.000	0.000
21	A	22	ILE	0	0.022	0.013	12.257	-0.032	-0.032	0.000	0.000	0.000
22	A	23	GLN	0	-0.053	-0.013	13.573	-0.087	-0.087	0.000	0.000	0.000
23	A	24	GLN	0	-0.107	-0.051	15.588	0.049	0.049	0.000	0.000	0.000
24	A	25	ASN	0	-0.031	-0.032	12.297	-0.006	-0.006	0.000	0.000	0.000
25	A	26	PRO	0	0.060	0.041	10.150	-0.198	-0.198	0.000	0.000	0.000
26	A	27	ASP	-1	-0.854	-0.897	6.620	-1.587	-1.587	0.000	0.000	0.000
27	A	28	MET	0	-0.049	-0.035	6.820	-1.231	-1.231	0.000	0.000	0.000
28	A	29	GLU	-1	-0.963	-0.978	6.239	-1.225	-1.225	0.000	0.000	0.000
29	A	30	LEU	0	-0.035	0.010	9.448	-0.160	-0.160	0.000	0.000	0.000
30	A	31	VAL	0	0.027	0.010	8.981	0.105	0.105	0.000	0.000	0.000
31	A	32	ALA	0	-0.015	-0.030	11.983	0.149	0.149	0.000	0.000	0.000
32	A	33	VAL	0	-0.040	-0.011	15.589	-0.049	-0.049	0.000	0.000	0.000
33	A	34	PHE	0	0.043	0.024	16.284	0.043	0.043	0.000	0.000	0.000
34	A	35	THR	0	-0.031	-0.022	21.311	0.003	0.003	0.000	0.000	0.000
35	A	36	ARG	1	0.900	0.919	25.083	0.212	0.212	0.000	0.000	0.000
36	A	37	ARG	1	0.888	0.965	28.387	0.183	0.183	0.000	0.000	0.000
37	A	38	ASP	-1	-0.783	-0.901	28.266	-0.150	-0.150	0.000	0.000	0.000
38	A	39	PRO	0	0.078	0.037	24.443	0.002	0.002	0.000	0.000	0.000
39	A	40	LYS	1	0.947	0.979	26.385	0.120	0.120	0.000	0.000	0.000
40	A	41	THR	0	-0.121	-0.070	28.560	0.005	0.005	0.000	0.000	0.000
41	A	42	VAL	0	-0.058	-0.029	24.705	0.002	0.002	0.000	0.000	0.000
42	A	43	ALA	0	0.021	0.007	25.623	-0.007	-0.007	0.000	0.000	0.000
43	A	44	VAL	0	-0.002	0.011	19.785	0.000	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.977	0.992	22.373	0.211	0.211	0.000	0.000	0.000
45	A	46	SER	0	-0.076	-0.059	17.305	0.011	0.011	0.000	0.000	0.000
46	A	47	ASN	0	-0.076	-0.046	18.363	0.015	0.015	0.000	0.000	0.000
47	A	48	VAL	0	0.062	0.060	15.113	0.013	0.013	0.000	0.000	0.000
48	A	49	LYS	1	0.918	0.971	14.456	0.405	0.405	0.000	0.000	0.000
49	A	50	VAL	0	0.009	0.003	18.429	-0.045	-0.045	0.000	0.000	0.000
50	A	51	LEU	0	-0.025	-0.023	17.885	0.030	0.030	0.000	0.000	0.000
51	A	52	HIS	0	0.034	0.025	22.000	-0.019	-0.019	0.000	0.000	0.000
52	A	53	VAL	0	0.000	-0.020	22.839	-0.015	-0.015	0.000	0.000	0.000
53	A	54	ASP	-1	-0.885	-0.936	23.328	-0.200	-0.200	0.000	0.000	0.000
54	A	55	ASP	-1	-0.902	-0.945	21.326	-0.197	-0.197	0.000	0.000	0.000
55	A	56	ALA	0	-0.061	-0.035	19.179	-0.015	-0.015	0.000	0.000	0.000
56	A	57	GLN	0	-0.001	0.015	18.307	-0.023	-0.023	0.000	0.000	0.000
57	A	58	SER	0	-0.059	-0.033	18.963	0.003	0.003	0.000	0.000	0.000
58	A	59	TYR	0	-0.002	-0.038	13.982	0.009	0.009	0.000	0.000	0.000
59	A	60	LYS	1	0.892	0.983	13.743	0.241	0.241	0.000	0.000	0.000
60	A	61	ASP	-1	-0.902	-0.961	11.926	-0.328	-0.328	0.000	0.000	0.000
61	A	62	GLU	-1	-0.986	-1.001	9.835	-0.444	-0.444	0.000	0.000	0.000
62	A	63	ILE	0	-0.056	-0.037	9.416	-0.222	-0.222	0.000	0.000	0.000
63	A	64	ASP	-1	-0.837	-0.882	5.674	-3.215	-3.215	0.000	0.000	0.000
64	A	65	VAL	0	-0.044	-0.035	9.063	0.242	0.242	0.000	0.000	0.000
65	A	66	MET	0	-0.019	0.008	12.059	-0.047	-0.047	0.000	0.000	0.000
66	A	67	ILE	0	0.002	-0.017	14.689	0.047	0.047	0.000	0.000	0.000
67	A	68	LEU	0	-0.014	-0.018	17.454	0.035	0.035	0.000	0.000	0.000
68	A	69	CYS	0	-0.088	-0.031	20.621	0.010	0.010	0.000	0.000	0.000
69	A	70	GLY	0	0.013	0.014	23.245	0.024	0.024	0.000	0.000	0.000
70	A	71	GLY	0	0.031	0.016	26.547	-0.004	-0.004	0.000	0.000	0.000
71	A	72	SER	0	0.056	0.009	29.435	-0.012	-0.012	0.000	0.000	0.000
72	A	73	ALA	0	-0.043	-0.018	30.933	0.006	0.006	0.000	0.000	0.000
73	A	74	THR	0	0.014	-0.019	33.196	0.005	0.005	0.000	0.000	0.000
74	A	75	ASP	-1	-0.853	-0.884	28.131	-0.218	-0.218	0.000	0.000	0.000
75	A	76	LEU	0	0.034	0.025	24.830	-0.003	-0.003	0.000	0.000	0.000
76	A	77	PRO	0	-0.016	-0.007	27.671	-0.008	-0.008	0.000	0.000	0.000
77	A	78	GLU	-1	-0.914	-0.947	29.182	-0.209	-0.209	0.000	0.000	0.000
78	A	79	GLN	0	0.011	-0.018	24.324	-0.018	-0.018	0.000	0.000	0.000
79	A	80	GLY	0	0.012	0.020	23.581	-0.026	-0.026	0.000	0.000	0.000
80	A	81	PRO	0	0.019	-0.010	23.401	-0.020	-0.020	0.000	0.000	0.000
81	A	82	TYR	0	-0.022	0.013	23.291	0.002	0.002	0.000	0.000	0.000
82	A	83	PHE	0	0.016	-0.032	19.493	-0.002	-0.002	0.000	0.000	0.000
83	A	84	ALA	0	0.039	0.041	19.306	-0.038	-0.038	0.000	0.000	0.000
84	A	85	GLN	0	-0.019	0.004	20.049	-0.003	-0.003	0.000	0.000	0.000
85	A	86	TYR	0	-0.053	-0.032	18.196	0.019	0.019	0.000	0.000	0.000
86	A	87	PHE	0	-0.003	-0.013	13.746	-0.022	-0.022	0.000	0.000	0.000
87	A	88	ASN	0	0.027	0.046	11.587	0.181	0.181	0.000	0.000	0.000
88	A	89	THR	0	-0.017	-0.004	14.878	-0.076	-0.076	0.000	0.000	0.000
89	A	90	ILE	0	-0.003	0.008	15.956	-0.002	-0.002	0.000	0.000	0.000
90	A	91	ASP	-1	-0.751	-0.852	18.699	-0.335	-0.335	0.000	0.000	0.000
91	A	92	SER	0	0.058	0.014	22.233	-0.007	-0.007	0.000	0.000	0.000
92	A	93	PHE	0	-0.042	-0.015	25.258	0.030	0.030	0.000	0.000	0.000
93	A	94	ASP	-1	-0.852	-0.931	27.852	-0.212	-0.212	0.000	0.000	0.000
94	A	95	THR	0	-0.053	-0.022	30.980	0.016	0.016	0.000	0.000	0.000
95	A	96	HIS	0	0.063	0.016	33.967	-0.006	-0.006	0.000	0.000	0.000
96	A	97	ALA	0	-0.002	-0.009	35.854	-0.001	-0.001	0.000	0.000	0.000
97	A	98	ARG	1	0.857	0.925	33.934	0.147	0.147	0.000	0.000	0.000
98	A	99	ILE	0	0.019	0.027	30.580	-0.006	-0.006	0.000	0.000	0.000
99	A	100	PRO	0	0.019	0.009	31.423	-0.010	-0.010	0.000	0.000	0.000
100	A	101	ASP	-1	-0.797	-0.889	32.496	-0.146	-0.146	0.000	0.000	0.000
101	A	102	TYR	0	-0.095	-0.064	24.754	0.002	0.002	0.000	0.000	0.000
102	A	103	PHE	0	0.031	0.016	25.773	-0.015	-0.015	0.000	0.000	0.000
103	A	104	ASP	-1	-0.882	-0.943	27.872	-0.177	-0.177	0.000	0.000	0.000
104	A	105	ALA	0	-0.057	-0.030	29.151	-0.002	-0.002	0.000	0.000	0.000
105	A	106	VAL	0	-0.026	-0.026	23.172	-0.007	-0.007	0.000	0.000	0.000
106	A	107	ASN	0	0.034	0.026	24.418	-0.034	-0.034	0.000	0.000	0.000
107	A	108	ALA	0	-0.009	-0.001	25.054	-0.003	-0.003	0.000	0.000	0.000
108	A	109	ALA	0	-0.028	-0.011	24.042	0.006	0.006	0.000	0.000	0.000
109	A	110	ALA	0	0.024	0.014	20.392	-0.003	-0.003	0.000	0.000	0.000
110	A	111	GLU	-1	-0.954	-0.985	21.032	-0.216	-0.216	0.000	0.000	0.000
111	A	112	GLN	0	-0.095	-0.041	23.000	0.017	0.017	0.000	0.000	0.000
112	A	113	SER	0	-0.056	-0.027	19.395	0.014	0.014	0.000	0.000	0.000
113	A	114	GLY	0	-0.053	-0.023	18.803	-0.005	-0.005	0.000	0.000	0.000
114	A	115	LYS	1	0.877	0.948	13.345	0.460	0.460	0.000	0.000	0.000
115	A	116	VAL	0	0.012	-0.004	15.346	0.042	0.042	0.000	0.000	0.000
116	A	117	ALA	0	-0.010	0.003	16.718	-0.068	-0.068	0.000	0.000	0.000
117	A	118	ILE	0	-0.051	-0.020	16.915	0.035	0.035	0.000	0.000	0.000
118	A	119	ILE	0	0.019	0.014	20.415	-0.018	-0.018	0.000	0.000	0.000
119	A	120	SER	0	-0.087	-0.055	23.628	0.004	0.004	0.000	0.000	0.000
120	A	121	VAL	0	-0.021	-0.009	20.554	0.009	0.009	0.000	0.000	0.000
121	A	122	GLY	0	0.037	0.004	23.732	0.002	0.002	0.000	0.000	0.000
122	A	123	TRP	0	-0.049	-0.030	25.224	-0.001	-0.001	0.000	0.000	0.000
123	A	124	ASP	-1	-0.763	-0.830	28.063	-0.172	-0.172	0.000	0.000	0.000
124	A	125	PRO	0	0.069	0.024	28.241	0.008	0.008	0.000	0.000	0.000
125	A	126	GLY	0	0.039	0.006	26.212	-0.019	-0.019	0.000	0.000	0.000
126	A	127	LEU	0	-0.020	-0.021	24.219	0.017	0.017	0.000	0.000	0.000
127	A	128	PHE	0	0.020	-0.002	27.681	0.015	0.015	0.000	0.000	0.000
128	A	129	SER	0	0.012	0.016	29.308	0.008	0.008	0.000	0.000	0.000
129	A	130	LEU	0	-0.023	-0.014	24.936	0.013	0.013	0.000	0.000	0.000
130	A	131	ASN	0	-0.033	-0.023	29.532	0.022	0.022	0.000	0.000	0.000
131	A	132	ARG	1	0.807	0.876	32.495	0.182	0.182	0.000	0.000	0.000
132	A	133	LEU	0	0.019	0.038	30.548	0.009	0.009	0.000	0.000	0.000
133	A	134	LEU	0	0.018	-0.015	31.221	0.010	0.010	0.000	0.000	0.000
134	A	135	GLY	0	0.018	-0.001	33.823	0.010	0.010	0.000	0.000	0.000
135	A	136	GLU	-1	-0.982	-0.997	37.007	-0.118	-0.118	0.000	0.000	0.000
136	A	137	VAL	0	-0.010	-0.009	34.137	0.006	0.006	0.000	0.000	0.000
137	A	138	VAL	0	-0.050	-0.012	35.383	0.007	0.007	0.000	0.000	0.000
138	A	139	LEU	0	-0.068	-0.028	38.267	0.008	0.008	0.000	0.000	0.000
139	A	140	PRO	0	0.044	0.040	41.194	-0.001	-0.001	0.000	0.000	0.000
140	A	141	VAL	0	-0.001	0.020	42.870	0.002	0.002	0.000	0.000	0.000
141	A	142	GLY	0	0.003	-0.033	45.291	0.002	0.002	0.000	0.000	0.000
142	A	143	ASN	0	-0.025	-0.001	44.663	-0.003	-0.003	0.000	0.000	0.000
143	A	144	THR	0	0.011	-0.006	38.488	0.001	0.001	0.000	0.000	0.000
144	A	145	TYR	0	0.021	-0.008	41.268	0.001	0.001	0.000	0.000	0.000
145	A	146	THR	0	-0.064	-0.041	36.643	-0.008	-0.008	0.000	0.000	0.000
146	A	147	PHE	0	0.021	0.014	38.986	0.005	0.005	0.000	0.000	0.000
147	A	148	TRP	0	-0.070	-0.048	35.100	-0.006	-0.006	0.000	0.000	0.000
148	A	149	GLY	0	0.003	0.004	37.422	0.008	0.008	0.000	0.000	0.000
149	A	150	LYS	1	0.956	0.953	39.016	0.097	0.097	0.000	0.000	0.000
150	A	151	GLY	0	-0.028	-0.021	37.532	-0.005	-0.005	0.000	0.000	0.000
151	A	152	VAL	0	0.012	0.030	36.734	0.005	0.005	0.000	0.000	0.000
152	A	153	SER	0	-0.044	-0.012	36.320	-0.014	-0.014	0.000	0.000	0.000
153	A	154	GLN	0	0.027	0.010	34.039	0.000	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.048	0.028	36.675	0.005	0.005	0.000	0.000	0.000
155	A	156	HIS	0	0.026	0.012	38.215	0.001	0.001	0.000	0.000	0.000
156	A	157	SER	0	-0.013	-0.011	39.555	0.009	0.009	0.000	0.000	0.000
157	A	158	ASP	-1	-0.882	-0.954	37.504	-0.138	-0.138	0.000	0.000	0.000
158	A	159	ALA	0	-0.074	-0.052	41.032	0.005	0.005	0.000	0.000	0.000
159	A	160	ILE	0	0.025	0.013	43.680	0.004	0.004	0.000	0.000	0.000
160	A	161	ARG	1	0.945	0.971	39.463	0.118	0.118	0.000	0.000	0.000
161	A	162	ARG	1	0.885	0.968	40.813	0.118	0.118	0.000	0.000	0.000
162	A	163	ILE	0	0.015	0.021	46.045	0.002	0.002	0.000	0.000	0.000
163	A	164	GLN	0	-0.001	0.004	49.611	0.002	0.002	0.000	0.000	0.000
164	A	165	GLY	0	0.035	0.005	52.003	0.002	0.002	0.000	0.000	0.000
165	A	166	VAL	0	-0.052	-0.017	47.382	0.002	0.002	0.000	0.000	0.000
166	A	167	LYS	1	0.952	1.009	46.753	0.079	0.079	0.000	0.000	0.000
167	A	168	ASN	0	-0.080	-0.064	42.347	-0.009	-0.009	0.000	0.000	0.000
168	A	169	ALA	0	-0.003	-0.008	43.764	0.005	0.005	0.000	0.000	0.000
169	A	170	VAL	0	-0.002	0.014	40.679	-0.007	-0.007	0.000	0.000	0.000
170	A	171	GLN	0	0.036	0.023	41.753	0.008	0.008	0.000	0.000	0.000
171	A	172	TYR	0	-0.073	-0.096	40.691	-0.011	-0.011	0.000	0.000	0.000
172	A	173	THR	0	0.005	-0.009	40.255	0.006	0.006	0.000	0.000	0.000
173	A	174	ILE	0	0.018	-0.010	41.551	-0.005	-0.005	0.000	0.000	0.000
174	A	175	PRO	0	-0.023	0.006	41.486	0.004	0.004	0.000	0.000	0.000
175	A	176	ILE	0	0.041	0.026	44.386	0.003	0.003	0.000	0.000	0.000
176	A	177	ASP	-1	-0.887	-0.953	47.250	-0.081	-0.081	0.000	0.000	0.000
177	A	178	GLU	-1	-0.965	-0.973	48.742	-0.067	-0.067	0.000	0.000	0.000
178	A	179	ALA	0	0.071	0.022	48.235	0.001	0.001	0.000	0.000	0.000
179	A	180	VAL	0	-0.020	-0.011	44.110	-0.002	-0.002	0.000	0.000	0.000
180	A	181	ASN	0	-0.036	-0.031	46.449	-0.002	-0.002	0.000	0.000	0.000
181	A	182	ARG	1	0.941	0.997	48.748	0.068	0.068	0.000	0.000	0.000
182	A	183	VAL	0	-0.046	-0.016	44.153	0.000	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.841	0.886	40.543	0.099	0.099	0.000	0.000	0.000
184	A	185	SER	0	-0.074	-0.014	45.976	0.000	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.004	-0.031	48.069	0.003	0.003	0.000	0.000	0.000
186	A	187	GLU	-1	-0.944	-0.982	48.967	-0.061	-0.061	0.000	0.000	0.000
187	A	188	ASN	0	-0.051	0.001	48.066	-0.002	-0.002	0.000	0.000	0.000
188	A	189	PRO	0	0.039	0.034	48.772	0.002	0.002	0.000	0.000	0.000
189	A	190	GLU	-1	-0.899	-0.933	49.751	-0.074	-0.074	0.000	0.000	0.000
190	A	191	LEU	0	-0.066	-0.030	47.336	0.001	0.001	0.000	0.000	0.000
191	A	192	SER	0	-0.023	-0.022	49.194	-0.004	-0.004	0.000	0.000	0.000
192	A	193	THR	0	-0.010	-0.034	46.279	-0.002	-0.002	0.000	0.000	0.000
193	A	194	ARG	1	0.882	0.955	47.931	0.071	0.071	0.000	0.000	0.000
194	A	195	GLU	-1	-0.820	-0.893	50.664	-0.071	-0.071	0.000	0.000	0.000
195	A	196	LYS	1	0.896	0.964	44.169	0.100	0.100	0.000	0.000	0.000
196	A	197	HIS	0	0.015	0.013	42.054	-0.007	-0.007	0.000	0.000	0.000
197	A	198	ALA	0	0.053	0.044	46.173	0.003	0.003	0.000	0.000	0.000
198	A	199	ARG	1	0.811	0.897	42.044	0.105	0.105	0.000	0.000	0.000
199	A	200	GLU	-1	-0.930	-0.955	45.965	-0.080	-0.080	0.000	0.000	0.000
200	A	201	CYS	0	-0.038	-0.021	45.937	-0.007	-0.007	0.000	0.000	0.000
201	A	202	PHE	0	0.013	0.009	45.880	0.005	0.005	0.000	0.000	0.000
202	A	203	VAL	0	-0.011	-0.020	46.706	-0.005	-0.005	0.000	0.000	0.000
203	A	204	VAL	0	0.023	0.041	47.670	0.004	0.004	0.000	0.000	0.000
204	A	205	LEU	0	-0.036	-0.031	50.021	-0.002	-0.002	0.000	0.000	0.000
205	A	206	GLU	-1	-0.930	-0.969	50.157	-0.075	-0.075	0.000	0.000	0.000
206	A	207	GLU	-1	-0.955	-0.981	53.319	-0.052	-0.052	0.000	0.000	0.000
207	A	208	GLY	0	-0.026	-0.014	56.463	0.000	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.034	-0.003	55.622	0.000	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.856	-0.934	57.745	-0.052	-0.052	0.000	0.000	0.000
210	A	211	PRO	0	0.000	-0.009	57.055	-0.002	-0.002	0.000	0.000	0.000
211	A	212	ALA	0	0.058	0.024	57.300	-0.002	-0.002	0.000	0.000	0.000
212	A	213	LYS	1	0.915	0.969	57.301	0.060	0.060	0.000	0.000	0.000
213	A	214	VAL	0	0.044	0.024	52.400	-0.002	-0.002	0.000	0.000	0.000
214	A	215	GLU	-1	-0.908	-0.954	53.744	-0.066	-0.066	0.000	0.000	0.000
215	A	216	HIS	0	-0.046	-0.033	54.612	-0.003	-0.003	0.000	0.000	0.000
216	A	217	GLU	-1	-0.876	-0.943	52.609	-0.073	-0.073	0.000	0.000	0.000
217	A	218	ILE	0	-0.039	-0.015	49.346	-0.004	-0.004	0.000	0.000	0.000
218	A	219	LYS	1	0.850	0.922	50.956	0.065	0.065	0.000	0.000	0.000
219	A	220	THR	0	-0.065	-0.025	53.191	0.000	0.000	0.000	0.000	0.000
220	A	221	MET	0	-0.024	-0.001	47.349	-0.002	-0.002	0.000	0.000	0.000
221	A	222	PRO	0	0.047	0.019	49.327	-0.002	-0.002	0.000	0.000	0.000
222	A	223	ASN	0	-0.023	-0.001	44.640	-0.003	-0.003	0.000	0.000	0.000
223	A	224	TYR	0	-0.073	-0.053	40.538	-0.003	-0.003	0.000	0.000	0.000
224	A	225	PHE	0	0.007	-0.032	45.312	-0.003	-0.003	0.000	0.000	0.000
225	A	226	ASP	-1	-0.831	-0.899	48.657	-0.081	-0.081	0.000	0.000	0.000
226	A	227	GLU	-1	-0.968	-0.981	48.302	-0.087	-0.087	0.000	0.000	0.000
227	A	228	TYR	0	-0.050	-0.042	44.584	-0.002	-0.002	0.000	0.000	0.000
228	A	229	ASP	-1	-0.871	-0.920	50.321	-0.069	-0.069	0.000	0.000	0.000
229	A	230	THR	0	-0.005	-0.012	49.510	-0.005	-0.005	0.000	0.000	0.000
230	A	231	THR	0	-0.054	-0.029	50.661	0.003	0.003	0.000	0.000	0.000
231	A	232	VAL	0	0.035	0.000	50.636	-0.004	-0.004	0.000	0.000	0.000
232	A	233	HIS	0	0.023	0.029	50.233	0.006	0.006	0.000	0.000	0.000
233	A	234	PHE	0	0.001	-0.006	51.313	-0.003	-0.003	0.000	0.000	0.000
234	A	235	ILE	0	-0.016	-0.004	47.436	0.002	0.002	0.000	0.000	0.000
235	A	236	SER	0	-0.016	-0.015	51.089	-0.001	-0.001	0.000	0.000	0.000
236	A	237	GLU	-1	-0.846	-0.958	45.638	-0.089	-0.089	0.000	0.000	0.000
237	A	238	GLU	-1	-0.934	-0.977	45.904	-0.078	-0.078	0.000	0.000	0.000
238	A	239	GLU	-1	-0.813	-0.913	46.184	-0.068	-0.068	0.000	0.000	0.000
239	A	240	LEU	0	-0.010	0.011	43.459	-0.003	-0.003	0.000	0.000	0.000
240	A	241	LYS	1	0.887	0.943	40.360	0.085	0.085	0.000	0.000	0.000
241	A	242	GLN	0	-0.049	-0.028	41.488	-0.006	-0.006	0.000	0.000	0.000
242	A	243	ASN	0	0.007	0.003	42.486	-0.002	-0.002	0.000	0.000	0.000
243	A	244	HIS	0	-0.008	0.057	41.608	-0.006	-0.006	0.000	0.000	0.000
244	A	245	SER	0	0.026	0.003	37.517	-0.006	-0.006	0.000	0.000	0.000
245	A	246	GLY	0	-0.069	-0.006	35.508	-0.008	-0.008	0.000	0.000	0.000
246	A	247	MET	0	0.007	-0.015	32.545	0.002	0.002	0.000	0.000	0.000
247	A	248	PRO	0	0.027	0.037	33.101	-0.013	-0.013	0.000	0.000	0.000
248	A	249	HIS	0	0.016	-0.025	33.425	0.002	0.002	0.000	0.000	0.000
249	A	250	GLY	0	0.035	0.021	33.880	-0.002	-0.002	0.000	0.000	0.000
250	A	251	GLY	0	0.042	0.044	34.944	0.000	0.000	0.000	0.000	0.000
251	A	252	PHE	0	0.019	-0.018	36.011	-0.001	-0.001	0.000	0.000	0.000
252	A	253	VAL	0	-0.030	0.019	34.281	0.003	0.003	0.000	0.000	0.000
253	A	254	ILE	0	-0.009	-0.007	37.088	0.000	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.827	0.915	39.495	0.104	0.104	0.000	0.000	0.000
255	A	256	SER	0	-0.026	-0.021	40.948	0.003	0.003	0.000	0.000	0.000
256	A	257	GLY	0	0.060	0.036	44.319	0.000	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.889	0.944	45.651	0.065	0.065	0.000	0.000	0.000
258	A	259	SER	0	-0.028	-0.010	46.869	-0.002	-0.002	0.000	0.000	0.000
259	A	260	ASP	-1	-0.899	-0.974	47.781	-0.055	-0.055	0.000	0.000	0.000
260	A	261	GLU	-1	-0.938	-0.952	50.226	-0.045	-0.045	0.000	0.000	0.000
261	A	262	GLY	0	-0.078	-0.040	51.512	0.002	0.002	0.000	0.000	0.000
262	A	263	HIS	0	0.017	0.030	48.250	-0.002	-0.002	0.000	0.000	0.000
263	A	264	LYS	1	0.875	0.948	48.134	0.061	0.061	0.000	0.000	0.000
264	A	265	GLN	0	0.031	0.015	43.033	0.002	0.002	0.000	0.000	0.000
265	A	266	ILE	0	-0.015	-0.021	41.801	-0.002	-0.002	0.000	0.000	0.000
266	A	267	ILE	0	-0.014	0.013	35.931	-0.001	-0.001	0.000	0.000	0.000
267	A	268	GLU	-1	-0.784	-0.885	37.368	-0.107	-0.107	0.000	0.000	0.000
268	A	269	PHE	0	-0.027	0.009	28.512	-0.004	-0.004	0.000	0.000	0.000
269	A	270	SER	0	-0.007	-0.010	33.737	-0.001	-0.001	0.000	0.000	0.000
270	A	271	LEU	0	-0.017	-0.003	29.078	-0.011	-0.011	0.000	0.000	0.000
271	A	272	ASN	0	-0.013	-0.012	32.420	0.006	0.006	0.000	0.000	0.000
272	A	273	LEU	0	-0.018	-0.002	29.086	-0.007	-0.007	0.000	0.000	0.000
273	A	274	GLU	-1	-0.846	-0.926	31.639	-0.127	-0.127	0.000	0.000	0.000
274	A	275	SER	0	-0.069	-0.045	28.696	-0.003	-0.003	0.000	0.000	0.000
275	A	276	ASN	0	0.089	0.058	28.659	-0.032	-0.032	0.000	0.000	0.000
276	A	277	PRO	0	0.015	0.015	27.125	-0.018	-0.018	0.000	0.000	0.000
277	A	278	MET	0	0.029	0.009	24.403	-0.039	-0.039	0.000	0.000	0.000
278	A	279	PHE	0	0.022	0.028	23.706	-0.034	-0.034	0.000	0.000	0.000
279	A	280	THR	0	-0.007	-0.012	23.701	-0.029	-0.029	0.000	0.000	0.000
280	A	281	SER	0	-0.007	-0.015	21.048	-0.038	-0.038	0.000	0.000	0.000
281	A	282	SER	0	0.008	-0.008	19.459	-0.059	-0.059	0.000	0.000	0.000
282	A	283	ALA	0	-0.011	0.004	18.985	-0.052	-0.052	0.000	0.000	0.000
283	A	284	LEU	0	0.003	-0.001	18.794	-0.040	-0.040	0.000	0.000	0.000
284	A	285	VAL	0	0.025	0.013	13.889	-0.070	-0.070	0.000	0.000	0.000
285	A	286	ALA	0	-0.023	-0.009	14.351	-0.137	-0.137	0.000	0.000	0.000
286	A	287	TYR	0	0.041	-0.011	15.074	-0.061	-0.061	0.000	0.000	0.000
287	A	288	ALA	0	0.025	0.033	12.769	-0.010	-0.010	0.000	0.000	0.000
288	A	289	ARG	1	0.774	0.860	10.126	1.089	1.089	0.000	0.000	0.000
289	A	290	ALA	0	-0.010	0.001	11.641	-0.045	-0.045	0.000	0.000	0.000
290	A	291	ALA	0	0.035	0.003	13.646	0.012	0.012	0.000	0.000	0.000
291	A	292	TYR	0	0.003	0.008	4.443	-0.518	-0.480	-0.001	-0.013	-0.023
292	A	293	ARG	1	0.880	0.920	9.607	1.081	1.081	0.000	0.000	0.000
293	A	294	LEU	0	0.021	0.001	11.133	0.127	0.127	0.000	0.000	0.000
294	A	295	SER	0	0.034	0.020	11.213	0.101	0.101	0.000	0.000	0.000
295	A	296	GLN	0	-0.090	-0.036	6.798	0.108	0.108	0.000	0.000	0.000
296	A	297	ASN	0	-0.094	-0.041	10.879	0.120	0.120	0.000	0.000	0.000
297	A	298	GLY	0	-0.015	-0.006	14.061	0.062	0.062	0.000	0.000	0.000
298	A	299	ASP	-1	-0.896	-0.942	15.965	-0.298	-0.298	0.000	0.000	0.000
299	A	300	LYS	1	0.883	0.929	16.870	0.176	0.176	0.000	0.000	0.000
300	A	301	GLY	0	0.074	0.041	19.181	0.026	0.026	0.000	0.000	0.000
301	A	302	ALA	0	-0.052	-0.036	20.733	-0.046	-0.046	0.000	0.000	0.000
302	A	303	LYS	1	0.850	0.937	19.845	0.359	0.359	0.000	0.000	0.000
303	A	304	THR	0	0.012	-0.001	22.923	-0.003	-0.003	0.000	0.000	0.000
304	A	305	VAL	0	0.019	-0.015	22.922	-0.012	-0.012	0.000	0.000	0.000
305	A	306	PHE	0	-0.048	-0.030	24.146	-0.001	-0.001	0.000	0.000	0.000
306	A	307	ASP	-1	-0.817	-0.884	23.013	-0.250	-0.250	0.000	0.000	0.000
307	A	308	ILE	0	-0.057	-0.032	18.617	-0.029	-0.029	0.000	0.000	0.000
308	A	309	PRO	0	0.012	0.011	19.453	0.014	0.014	0.000	0.000	0.000
309	A	310	PHE	0	0.085	0.013	19.517	-0.045	-0.045	0.000	0.000	0.000
310	A	311	GLY	0	-0.032	-0.001	18.367	-0.030	-0.030	0.000	0.000	0.000
311	A	312	LEU	0	-0.011	-0.012	14.768	-0.048	-0.048	0.000	0.000	0.000
312	A	313	LEU	0	0.025	0.026	14.360	-0.131	-0.131	0.000	0.000	0.000
313	A	314	SER	0	-0.023	0.004	14.606	-0.066	-0.066	0.000	0.000	0.000
314	A	315	PRO	0	0.022	0.014	10.309	-0.087	-0.087	0.000	0.000	0.000
315	A	316	LYS	1	0.853	0.936	10.683	0.259	0.259	0.000	0.000	0.000
316	A	317	SER	0	0.045	-0.033	12.884	-0.064	-0.064	0.000	0.000	0.000
317	A	318	PRO	0	0.021	-0.010	13.866	0.022	0.022	0.000	0.000	0.000
318	A	319	GLU	-1	-0.940	-0.971	16.255	-0.070	-0.070	0.000	0.000	0.000
319	A	320	ASP	-1	-0.816	-0.867	15.197	-0.026	-0.026	0.000	0.000	0.000
320	A	321	LEU	0	-0.034	-0.004	16.776	0.004	0.004	0.000	0.000	0.000
321	A	322	ARG	1	0.917	0.963	19.585	0.129	0.129	0.000	0.000	0.000
322	A	323	LYS	1	0.927	0.964	21.243	0.002	0.002	0.000	0.000	0.000
323	A	324	GLU	-1	-0.948	-0.970	19.388	-0.108	-0.108	0.000	0.000	0.000
324	A	325	LEU	0	0.000	-0.012	20.499	-0.003	-0.003	0.000	0.000	0.000
325	A	326	LEU	0	-0.023	0.020	24.135	-0.002	-0.002	0.000	0.000	0.000
326	A	327	THR	0	-0.019	-0.017	26.211	0.006	0.006	0.000	0.000	0.000
327	A	328	ARG	1	0.970	0.995	28.168	0.040	0.040	0.000	0.000	0.000

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