FMO DATABASE

FMODB ID: YNV32

Calculation Name: 3BA1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BA1

Chain ID: A

ChEMBL ID:

UniProt ID: Q65CJ7

Base Structure: X-ray

Registration Date: 2023-09-27

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	312
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4281057.986046
FMO2-HF: Nuclear repulsion	4162128.43165
FMO2-HF: Total energy	-118929.554395
FMO2-MP2: Total energy	-119277.389313

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:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
46.257	48.133	-0.022	-0.897	-0.956	0.007

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.960 / q_NPA : -0.982

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	0.020	0.001	3.799	-1.924	-0.048	-0.022	-0.897	-0.956	0.007
4	A	5	GLY	0	0.030	0.029	6.509	-1.685	-1.685	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.003	0.000	8.946	-1.448	-1.448	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.010	-0.001	12.498	-0.120	-0.120	0.000	0.000	0.000	0.000
7	A	8	MET	0	0.004	0.014	15.542	-0.515	-0.515	0.000	0.000	0.000	0.000
8	A	9	MET	0	0.011	0.001	18.616	0.082	0.082	0.000	0.000	0.000	0.000
9	A	10	CYS	0	-0.026	-0.017	21.658	-0.327	-0.327	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.021	0.013	23.640	0.328	0.328	0.000	0.000	0.000	0.000
11	A	12	MET	0	-0.024	-0.001	22.499	-0.439	-0.439	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.022	-0.003	24.161	-0.364	-0.364	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.045	0.028	23.357	0.357	0.357	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.026	-0.031	22.620	0.480	0.480	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.021	0.006	19.531	0.495	0.495	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.811	-0.890	18.877	14.926	14.926	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.006	-0.012	17.675	0.692	0.692	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.795	-0.857	17.242	16.038	16.038	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.002	-0.008	14.732	1.010	1.010	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.794	-0.879	13.067	20.160	20.160	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.752	0.864	12.620	-14.208	-14.208	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.759	0.857	11.214	-16.503	-16.503	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.031	-0.007	8.561	1.792	1.792	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.945	0.975	6.810	-33.640	-33.640	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.030	0.001	9.092	-0.875	-0.875	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.015	-0.011	10.124	0.124	0.124	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.778	0.844	14.953	-17.251	-17.251	0.000	0.000	0.000	0.000
28	A	29	TYR	0	0.051	0.035	18.674	-0.089	-0.089	0.000	0.000	0.000	0.000
29	A	30	TRP	0	0.012	-0.003	20.253	-0.241	-0.241	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.074	-0.039	20.592	-0.302	-0.302	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.031	-0.005	18.793	0.016	0.016	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.023	0.013	22.291	-0.413	-0.413	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.017	0.002	23.697	-0.496	-0.496	0.000	0.000	0.000	0.000
34	A	35	GLN	0	0.013	0.003	21.942	0.239	0.239	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.807	0.860	21.279	-11.157	-11.157	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.896	-0.946	21.409	14.486	14.486	0.000	0.000	0.000	0.000
37	A	38	PHE	0	0.011	0.005	15.075	0.894	0.894	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.012	-0.023	16.843	0.962	0.962	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.013	0.000	16.736	0.609	0.609	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.035	-0.014	15.495	0.978	0.978	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.040	-0.022	11.167	3.444	3.444	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.058	0.043	12.371	0.945	0.945	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.857	-0.926	10.026	22.287	22.287	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.067	-0.036	7.758	3.216	3.216	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.074	-0.035	8.467	1.177	1.177	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.868	0.904	5.857	-27.869	-27.869	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.004	0.003	11.158	-1.019	-1.019	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.017	0.025	13.918	0.422	0.422	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.016	0.007	16.934	-0.361	-0.361	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.032	0.009	19.335	-0.092	-0.092	0.000	0.000	0.000	0.000
51	A	52	ASN	0	0.033	-0.002	22.949	0.112	0.112	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.022	0.022	26.431	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.046	-0.028	28.954	-0.128	-0.128	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.003	0.003	25.395	-0.160	-0.160	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.032	0.014	24.329	0.240	0.240	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.009	-0.008	21.647	0.466	0.466	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.824	-0.899	23.549	11.031	11.031	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.064	0.005	24.357	0.431	0.431	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.803	-0.853	24.477	11.296	11.296	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.020	-0.013	19.882	0.513	0.513	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.018	-0.023	20.024	0.704	0.704	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.821	-0.911	19.645	12.510	12.510	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.061	-0.015	19.922	0.326	0.326	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.065	-0.030	14.983	0.932	0.932	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.032	0.025	14.835	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.816	0.898	10.766	-22.547	-22.547	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.028	-0.003	12.400	0.952	0.952	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.773	-0.851	10.402	22.132	22.132	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.051	-0.026	14.026	-0.947	-0.947	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.017	0.016	16.382	0.560	0.560	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.009	-0.014	18.488	-0.287	-0.287	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.002	0.002	20.152	0.172	0.172	0.000	0.000	0.000	0.000
73	A	74	PHE	0	0.015	-0.020	23.497	-0.161	-0.161	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.049	-0.039	25.119	-0.471	-0.471	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.049	0.048	27.870	0.180	0.180	0.000	0.000	0.000	0.000
76	A	77	GLY	0	-0.024	-0.013	30.415	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.030	-0.007	26.024	0.315	0.315	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.787	-0.866	29.439	9.329	9.329	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.834	0.917	28.070	-9.599	-9.599	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.015	-0.014	24.130	0.408	0.408	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.820	-0.901	26.174	9.848	9.848	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.015	-0.010	26.118	0.335	0.335	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.001	0.010	26.910	0.136	0.136	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.814	0.922	24.190	-11.181	-11.181	0.000	0.000	0.000	0.000
85	A	86	CYS	0	-0.086	-0.062	22.616	0.484	0.484	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.966	-0.979	22.752	10.771	10.771	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.820	-0.900	24.694	11.180	11.180	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.791	0.897	20.583	-12.574	-12.574	0.000	0.000	0.000	0.000
89	A	90	GLY	0	-0.017	0.002	20.050	0.617	0.617	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.063	-0.018	17.906	0.671	0.671	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.893	0.937	17.843	-13.838	-13.838	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.060	0.023	19.759	0.287	0.287	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.001	0.009	20.489	-0.245	-0.245	0.000	0.000	0.000	0.000
94	A	95	ASN	0	0.014	-0.004	22.950	0.177	0.177	0.000	0.000	0.000	0.000
95	A	96	THR	0	-0.010	-0.013	25.363	0.238	0.238	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.001	0.013	27.635	-0.356	-0.356	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.758	-0.844	30.677	8.858	8.858	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.007	-0.019	28.883	-0.224	-0.224	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.034	0.007	31.446	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.079	-0.042	34.092	-0.157	-0.157	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.802	-0.888	37.265	7.490	7.490	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.765	-0.818	35.982	8.238	8.238	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.025	-0.018	36.546	-0.148	-0.148	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.014	-0.011	39.277	-0.190	-0.190	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.815	-0.898	41.736	6.931	6.931	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.023	0.011	40.227	-0.204	-0.204	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.011	0.004	43.204	-0.154	-0.154	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.004	0.000	45.432	-0.190	-0.190	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.009	0.003	46.515	-0.150	-0.150	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.012	-0.008	44.170	-0.142	-0.142	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.004	0.013	48.151	-0.158	-0.158	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.025	-0.014	50.934	-0.172	-0.172	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.021	-0.014	49.957	-0.127	-0.127	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.052	0.035	51.013	-0.112	-0.112	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.028	-0.008	53.574	-0.145	-0.145	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.913	0.946	55.747	-5.459	-5.459	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.827	0.894	55.644	-5.537	-5.537	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.047	0.043	52.195	-0.042	-0.042	0.000	0.000	0.000	0.000
119	A	120	CYS	0	0.016	0.007	49.726	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.790	-0.876	52.717	5.819	5.819	0.000	0.000	0.000	0.000
121	A	122	CYS	0	-0.040	-0.027	56.024	-0.106	-0.106	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.807	-0.854	52.688	5.954	5.954	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.856	0.890	51.921	-6.017	-6.017	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.091	-0.062	55.773	-0.045	-0.045	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.024	0.009	58.079	-0.083	-0.083	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.808	0.874	51.135	-6.115	-6.115	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.929	0.988	57.546	-5.313	-5.313	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.025	-0.017	59.779	-0.084	-0.084	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.007	-0.001	62.451	-0.104	-0.104	0.000	0.000	0.000	0.000
130	A	131	TRP	0	0.002	-0.002	62.459	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.845	0.917	65.024	-4.905	-4.905	0.000	0.000	0.000	0.000
132	A	133	PHE	0	-0.040	-0.021	67.050	-0.065	-0.065	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.053	0.038	68.632	-0.067	-0.067	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.889	-0.921	66.798	4.757	4.757	0.000	0.000	0.000	0.000
135	A	136	PHE	0	-0.014	-0.009	59.831	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.854	0.921	60.838	-5.208	-5.208	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.020	0.003	64.116	0.064	0.064	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.035	-0.010	60.093	0.027	0.027	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.023	-0.014	59.721	-0.097	-0.097	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.909	0.960	59.677	-4.888	-4.888	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.061	0.027	52.674	-0.039	-0.039	0.000	0.000	0.000	0.000
142	A	143	SER	0	0.053	0.014	57.941	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.000	0.006	58.962	-0.104	-0.104	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.825	0.923	57.968	-5.218	-5.218	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.868	0.919	57.789	-5.083	-5.083	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.016	0.006	51.438	0.035	0.035	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.046	0.028	52.799	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.035	-0.021	46.487	0.084	0.084	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.035	0.021	45.389	-0.057	-0.057	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.020	0.010	43.759	0.176	0.176	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.006	-0.009	44.552	-0.037	-0.037	0.000	0.000	0.000	0.000
152	A	153	GLY	0	-0.026	-0.011	40.587	0.015	0.015	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.867	0.887	33.875	-8.701	-8.701	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.063	0.031	36.548	-0.088	-0.088	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.021	0.008	40.664	-0.131	-0.131	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.034	-0.015	43.455	-0.148	-0.148	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.078	0.048	41.990	-0.120	-0.120	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.017	-0.016	43.919	-0.107	-0.107	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.005	-0.007	46.198	-0.140	-0.140	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.888	-0.947	45.412	6.615	6.615	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.728	0.841	42.037	-7.197	-7.197	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.004	-0.009	49.140	-0.129	-0.129	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.824	-0.912	51.953	5.735	5.735	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.042	-0.002	52.440	-0.126	-0.126	0.000	0.000	0.000	0.000
165	A	166	PHE	0	-0.094	-0.050	51.228	-0.083	-0.083	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.894	-0.959	56.193	5.150	5.150	0.000	0.000	0.000	0.000
167	A	168	CYS	0	-0.093	-0.027	55.073	-0.085	-0.085	0.000	0.000	0.000	0.000
168	A	169	PRO	0	0.003	0.003	56.246	0.064	0.064	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.015	0.018	51.378	0.041	0.041	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.002	-0.003	53.908	-0.107	-0.107	0.000	0.000	0.000	0.000
171	A	172	TYR	0	0.019	0.016	48.855	0.144	0.144	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.038	0.043	47.198	-0.067	-0.067	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.056	-0.065	46.626	0.239	0.239	0.000	0.000	0.000	0.000
174	A	175	ARG	1	1.004	1.014	42.783	-6.986	-6.986	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.014	0.011	47.222	-0.066	-0.066	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.978	1.009	48.586	-5.488	-5.488	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.930	0.972	43.601	-6.774	-6.774	0.000	0.000	0.000	0.000
178	A	179	PRO	0	-0.021	-0.035	48.639	-0.099	-0.099	0.000	0.000	0.000	0.000
179	A	180	ASN	0	-0.023	-0.027	46.250	-0.144	-0.144	0.000	0.000	0.000	0.000
180	A	181	THR	0	0.051	0.071	49.807	-0.062	-0.062	0.000	0.000	0.000	0.000
181	A	182	ASN	0	-0.006	-0.003	51.636	-0.043	-0.043	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.076	-0.060	49.176	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.008	-0.008	54.454	-0.048	-0.048	0.000	0.000	0.000	0.000
184	A	185	TYR	0	-0.075	-0.055	50.471	0.032	0.032	0.000	0.000	0.000	0.000
185	A	186	TYR	0	0.065	0.033	53.688	-0.119	-0.119	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.017	0.004	53.053	0.124	0.124	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.013	-0.017	53.466	0.087	0.087	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.056	0.022	49.538	-0.038	-0.038	0.000	0.000	0.000	0.000
189	A	190	VAL	0	0.068	0.040	52.656	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.947	-0.959	55.923	5.220	5.220	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.010	0.003	51.502	-0.044	-0.044	0.000	0.000	0.000	0.000
192	A	193	ALA	0	-0.018	0.007	54.385	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.010	-0.021	55.910	-0.067	-0.067	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.142	-0.073	58.533	-0.177	-0.177	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.029	-0.032	55.380	0.051	0.051	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.853	-0.888	57.419	5.136	5.136	0.000	0.000	0.000	0.000
197	A	198	ILE	0	-0.030	-0.022	51.919	0.023	0.023	0.000	0.000	0.000	0.000
198	A	199	LEU	0	0.027	0.023	50.551	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	200	VAL	0	0.010	-0.004	45.750	0.066	0.066	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.002	0.008	42.987	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.018	0.007	42.003	0.129	0.129	0.000	0.000	0.000	0.000
202	A	203	CYS	0	-0.075	-0.041	40.701	0.005	0.005	0.000	0.000	0.000	0.000
203	A	204	PRO	0	0.032	0.006	35.801	0.081	0.081	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.012	0.028	36.040	-0.198	-0.198	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.023	-0.013	36.050	0.202	0.202	0.000	0.000	0.000	0.000
206	A	207	PRO	0	0.073	0.023	37.061	-0.111	-0.111	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.906	-0.950	40.144	7.321	7.321	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.082	-0.044	40.539	-0.128	-0.128	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.005	-0.012	40.547	0.048	0.048	0.000	0.000	0.000	0.000
210	A	211	HIS	0	-0.098	-0.061	42.668	-0.235	-0.235	0.000	0.000	0.000	0.000
211	A	212	ILE	0	-0.037	-0.007	45.056	-0.152	-0.152	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.064	-0.031	47.122	-0.159	-0.159	0.000	0.000	0.000	0.000
213	A	214	ASN	0	0.115	0.051	48.986	-0.021	-0.021	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.894	0.926	51.269	-5.447	-5.447	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.932	-0.956	54.612	5.377	5.377	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.022	-0.017	51.646	-0.071	-0.071	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.028	-0.017	51.282	-0.044	-0.044	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.803	-0.900	55.074	5.266	5.266	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.071	-0.024	57.432	-0.091	-0.091	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.039	-0.007	53.625	-0.038	-0.038	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.042	0.029	57.574	-0.074	-0.074	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.023	-0.003	59.323	0.051	0.051	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.837	0.912	61.402	-4.895	-4.895	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.042	0.049	57.836	0.002	0.002	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.075	-0.042	52.498	0.023	0.023	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.034	0.026	48.761	0.020	0.020	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.012	-0.006	46.278	0.019	0.019	0.000	0.000	0.000	0.000
228	A	229	ASN	0	0.007	-0.009	42.676	0.086	0.086	0.000	0.000	0.000	0.000
229	A	230	ILE	0	0.030	0.010	40.738	0.045	0.045	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.014	0.034	39.409	0.178	0.178	0.000	0.000	0.000	0.000
231	A	232	ARG	1	0.826	0.866	31.995	-8.706	-8.706	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.079	0.060	38.851	-0.196	-0.196	0.000	0.000	0.000	0.000
233	A	234	PRO	0	0.047	0.013	37.957	-0.173	-0.173	0.000	0.000	0.000	0.000
234	A	235	HIS	0	-0.055	-0.024	39.453	-0.110	-0.110	0.000	0.000	0.000	0.000
235	A	236	VAL	0	-0.049	-0.032	43.063	-0.179	-0.179	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.842	-0.910	45.186	6.368	6.368	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.825	-0.917	44.066	6.923	6.923	0.000	0.000	0.000	0.000
238	A	239	PRO	0	-0.001	-0.017	46.970	-0.120	-0.120	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.738	-0.859	50.069	5.481	5.481	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.024	0.002	48.298	-0.109	-0.109	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.017	-0.015	49.612	-0.103	-0.103	0.000	0.000	0.000	0.000
242	A	243	SER	0	-0.043	-0.038	52.336	-0.112	-0.112	0.000	0.000	0.000	0.000
243	A	244	ALA	0	0.057	0.028	55.097	-0.115	-0.115	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.056	-0.028	51.972	-0.089	-0.089	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.069	-0.039	55.431	-0.090	-0.090	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.885	-0.917	57.931	5.224	5.224	0.000	0.000	0.000	0.000
247	A	248	GLY	0	-0.035	0.000	59.957	-0.100	-0.100	0.000	0.000	0.000	0.000
248	A	249	ARG	1	0.725	0.827	56.753	-5.480	-5.480	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.013	0.001	53.338	0.015	0.015	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.001	0.010	57.859	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	252	GLY	0	-0.020	-0.029	55.267	-0.040	-0.040	0.000	0.000	0.000	0.000
252	A	253	ALA	0	0.011	0.007	50.085	0.016	0.016	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.016	0.001	48.636	-0.019	-0.019	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.056	-0.030	45.048	0.037	0.037	0.000	0.000	0.000	0.000
255	A	256	ASP	-1	-0.727	-0.869	39.123	7.866	7.866	0.000	0.000	0.000	0.000
256	A	257	VAL	0	-0.034	0.002	37.929	0.200	0.200	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.020	-0.004	39.616	-0.245	-0.245	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.911	-0.951	39.390	7.367	7.367	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.826	0.884	38.303	-7.344	-7.344	0.000	0.000	0.000	0.000
260	A	261	GLU	-1	-0.799	-0.853	35.255	8.568	8.568	0.000	0.000	0.000	0.000
261	A	262	PRO	0	-0.055	-0.052	34.896	0.226	0.226	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.848	-0.898	37.850	7.488	7.488	0.000	0.000	0.000	0.000
263	A	264	VAL	0	-0.006	-0.007	40.913	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	PRO	0	0.002	0.000	43.996	-0.089	-0.089	0.000	0.000	0.000	0.000
265	A	266	GLU	-1	-0.844	-0.930	47.237	6.491	6.491	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.878	0.956	49.282	-5.648	-5.648	0.000	0.000	0.000	0.000
267	A	268	LEU	0	0.020	-0.007	47.698	-0.129	-0.129	0.000	0.000	0.000	0.000
268	A	269	PHE	0	0.001	0.002	45.652	-0.066	-0.066	0.000	0.000	0.000	0.000
269	A	270	GLY	0	-0.047	-0.012	51.269	-0.055	-0.055	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.058	-0.017	53.754	-0.143	-0.143	0.000	0.000	0.000	0.000
271	A	272	GLU	-1	-0.760	-0.855	54.248	5.405	5.405	0.000	0.000	0.000	0.000
272	A	273	ASN	0	-0.070	-0.052	55.972	0.055	0.055	0.000	0.000	0.000	0.000
273	A	274	VAL	0	0.028	0.019	50.569	0.031	0.031	0.000	0.000	0.000	0.000
274	A	275	VAL	0	-0.048	-0.024	47.246	-0.025	-0.025	0.000	0.000	0.000	0.000
275	A	276	LEU	0	0.000	0.003	45.658	0.047	0.047	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.023	-0.011	41.707	-0.019	-0.019	0.000	0.000	0.000	0.000
277	A	278	PRO	0	0.003	-0.001	37.980	0.005	0.005	0.000	0.000	0.000	0.000
278	A	279	HIS	0	-0.101	-0.052	34.245	0.301	0.301	0.000	0.000	0.000	0.000
279	A	280	VAL	0	-0.030	-0.036	35.587	0.272	0.272	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.013	0.006	37.301	0.025	0.025	0.000	0.000	0.000	0.000
281	A	282	SER	0	0.006	-0.008	32.042	-0.024	-0.024	0.000	0.000	0.000	0.000
282	A	283	GLY	0	-0.058	-0.025	33.239	0.286	0.286	0.000	0.000	0.000	0.000
283	A	284	THR	0	0.007	-0.016	34.070	-0.022	-0.022	0.000	0.000	0.000	0.000
284	A	285	VAL	0	-0.001	-0.013	31.535	0.313	0.313	0.000	0.000	0.000	0.000
285	A	286	GLU	-1	-0.892	-0.951	31.053	8.930	8.930	0.000	0.000	0.000	0.000
286	A	287	THR	0	-0.006	-0.029	31.024	0.351	0.351	0.000	0.000	0.000	0.000
287	A	288	ARG	1	0.884	0.929	28.515	-9.337	-9.337	0.000	0.000	0.000	0.000
288	A	289	LYS	1	0.861	0.929	24.412	-11.238	-11.238	0.000	0.000	0.000	0.000
289	A	290	VAL	0	0.038	0.021	25.755	0.480	0.480	0.000	0.000	0.000	0.000
290	A	291	MET	0	-0.043	-0.011	25.859	0.209	0.209	0.000	0.000	0.000	0.000
291	A	292	ALA	0	-0.009	-0.006	22.678	0.444	0.444	0.000	0.000	0.000	0.000
292	A	293	ASP	-1	-0.762	-0.854	21.472	12.983	12.983	0.000	0.000	0.000	0.000
293	A	294	LEU	0	-0.001	0.020	21.130	0.487	0.487	0.000	0.000	0.000	0.000
294	A	295	VAL	0	-0.015	-0.001	18.911	0.375	0.375	0.000	0.000	0.000	0.000
295	A	296	VAL	0	0.005	-0.003	16.020	0.708	0.708	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.035	0.017	16.615	0.734	0.734	0.000	0.000	0.000	0.000
297	A	298	ASN	0	-0.034	-0.049	17.874	0.204	0.204	0.000	0.000	0.000	0.000
298	A	299	LEU	0	0.016	0.016	13.931	0.408	0.408	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.841	-0.920	12.827	18.578	18.578	0.000	0.000	0.000	0.000
300	A	301	ALA	0	-0.073	-0.004	13.493	0.563	0.563	0.000	0.000	0.000	0.000
301	A	302	HIS	0	0.023	-0.012	12.319	-0.745	-0.745	0.000	0.000	0.000	0.000
302	A	303	PHE	0	-0.040	-0.022	9.236	0.621	0.621	0.000	0.000	0.000	0.000
303	A	304	SER	0	-0.069	-0.054	9.987	1.053	1.053	0.000	0.000	0.000	0.000
304	A	305	GLY	0	-0.025	-0.010	12.229	-0.517	-0.517	0.000	0.000	0.000	0.000
305	A	306	LYS	1	0.875	0.955	14.874	-16.824	-16.824	0.000	0.000	0.000	0.000
306	A	307	PRO	0	-0.004	-0.017	17.730	0.098	0.098	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.018	0.001	17.520	0.076	0.076	0.000	0.000	0.000	0.000
308	A	309	LEU	0	-0.014	-0.002	20.846	-0.485	-0.485	0.000	0.000	0.000	0.000
309	A	310	THR	0	-0.036	-0.030	23.264	-0.402	-0.402	0.000	0.000	0.000	0.000
310	A	311	PRO	0	-0.025	-0.015	22.927	0.092	0.092	0.000	0.000	0.000	0.000
311	A	312	VAL	0	-0.043	-0.020	24.433	-0.421	-0.421	0.000	0.000	0.000	0.000
312	A	313	VAL	0	0.023	0.028	22.997	-0.092	-0.092	0.000	0.000	0.000	0.000

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