FMO DATABASE

FMODB ID: 49M1N

Calculation Name: 1B35-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B35

Chain ID: B

ChEMBL ID:

UniProt ID: P13418

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	255
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2882515.046006
FMO2-HF: Nuclear repulsion	2782532.984722
FMO2-HF: Total energy	-99982.061285
FMO2-MP2: Total energy	-100276.41937

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(B:16:GLU)

Summations of interaction energy for fragment #1(B:16: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.
46.697	48.605	0.001	-0.881	-1.028	0.003

Interaction energy analysis for fragmet #1(B:16:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.914 / q_NPA : -0.950

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	B	18	SER	0	-0.017	-0.006	3.660	-5.197	-3.289	0.001	-0.881	-1.028	0.003
4	B	19	HIS	0	-0.024	-0.016	6.026	0.670	0.670	0.000	0.000	0.000	0.000
5	B	20	ILE	0	-0.026	-0.008	8.878	0.053	0.053	0.000	0.000	0.000	0.000
6	B	21	GLU	-1	-0.860	-0.908	12.651	20.091	20.091	0.000	0.000	0.000	0.000
7	B	22	ASN	0	-0.004	-0.017	14.574	-0.629	-0.629	0.000	0.000	0.000	0.000
8	B	23	GLU	-1	-0.788	-0.883	16.492	14.816	14.816	0.000	0.000	0.000	0.000
9	B	24	ASP	-1	-0.906	-0.948	19.230	12.699	12.699	0.000	0.000	0.000	0.000
10	B	25	LYS	1	0.812	0.876	21.558	-12.479	-12.479	0.000	0.000	0.000	0.000
11	B	26	ARG	1	0.809	0.916	17.271	-14.701	-14.701	0.000	0.000	0.000	0.000
12	B	27	LEU	0	0.034	0.017	23.149	-0.329	-0.329	0.000	0.000	0.000	0.000
13	B	28	THR	0	-0.030	-0.017	25.689	0.255	0.255	0.000	0.000	0.000	0.000
14	B	29	SER	0	0.020	0.006	27.510	-0.219	-0.219	0.000	0.000	0.000	0.000
15	B	30	GLU	-1	-0.878	-0.922	30.400	9.478	9.478	0.000	0.000	0.000	0.000
16	B	31	GLN	0	0.000	0.013	32.876	-0.192	-0.192	0.000	0.000	0.000	0.000
17	B	32	LYS	1	0.839	0.896	33.287	-8.689	-8.689	0.000	0.000	0.000	0.000
18	B	33	GLU	-1	-0.883	-0.945	38.346	7.018	7.018	0.000	0.000	0.000	0.000
19	B	34	ILE	0	-0.048	-0.027	41.575	0.028	0.028	0.000	0.000	0.000	0.000
20	B	35	VAL	0	-0.021	-0.005	39.250	-0.076	-0.076	0.000	0.000	0.000	0.000
21	B	36	HIS	0	-0.030	-0.014	34.782	0.336	0.336	0.000	0.000	0.000	0.000
22	B	37	PHE	0	-0.016	-0.008	33.983	-0.097	-0.097	0.000	0.000	0.000	0.000
23	B	38	VAL	0	0.026	-0.007	31.196	0.132	0.132	0.000	0.000	0.000	0.000
24	B	39	SER	0	-0.048	-0.014	29.213	-0.183	-0.183	0.000	0.000	0.000	0.000
25	B	40	GLU	-1	-0.857	-0.928	26.529	10.886	10.886	0.000	0.000	0.000	0.000
26	B	41	GLY	0	-0.008	0.019	24.301	-0.121	-0.121	0.000	0.000	0.000	0.000
27	B	42	VAL	0	-0.024	-0.020	20.702	-0.019	-0.019	0.000	0.000	0.000	0.000
28	B	43	THR	0	-0.004	-0.006	23.306	-0.446	-0.446	0.000	0.000	0.000	0.000
29	B	44	PRO	0	-0.031	-0.010	23.917	0.126	0.126	0.000	0.000	0.000	0.000
30	B	45	SER	0	0.005	0.008	24.971	-0.487	-0.487	0.000	0.000	0.000	0.000
31	B	46	THR	0	-0.011	-0.015	25.765	0.396	0.396	0.000	0.000	0.000	0.000
32	B	47	THR	0	0.018	0.012	28.130	-0.404	-0.404	0.000	0.000	0.000	0.000
33	B	48	ALA	0	-0.047	-0.022	30.775	0.113	0.113	0.000	0.000	0.000	0.000
34	B	49	LEU	0	-0.013	0.000	32.679	-0.154	-0.154	0.000	0.000	0.000	0.000
35	B	50	PRO	0	-0.005	-0.011	29.513	0.200	0.200	0.000	0.000	0.000	0.000
36	B	51	ASP	-1	-0.897	-0.946	29.257	9.688	9.688	0.000	0.000	0.000	0.000
37	B	52	ILE	0	-0.024	-0.012	31.681	-0.280	-0.280	0.000	0.000	0.000	0.000
38	B	53	VAL	0	0.012	0.016	34.847	-0.012	-0.012	0.000	0.000	0.000	0.000
39	B	54	ASN	0	-0.008	-0.001	37.332	-0.162	-0.162	0.000	0.000	0.000	0.000
40	B	55	LEU	0	0.010	0.002	40.915	0.000	0.000	0.000	0.000	0.000	0.000
41	B	56	SER	0	0.009	-0.005	44.081	-0.065	-0.065	0.000	0.000	0.000	0.000
42	B	57	THR	0	0.073	0.019	46.119	-0.028	-0.028	0.000	0.000	0.000	0.000
43	B	58	ASN	0	0.047	0.026	48.588	-0.109	-0.109	0.000	0.000	0.000	0.000
44	B	59	TYR	0	-0.027	-0.008	48.586	-0.159	-0.159	0.000	0.000	0.000	0.000
45	B	60	LEU	0	0.035	0.013	46.420	-0.112	-0.112	0.000	0.000	0.000	0.000
46	B	61	ASP	-1	-0.793	-0.884	50.866	5.822	5.822	0.000	0.000	0.000	0.000
47	B	62	LYS	1	0.745	0.877	53.736	-5.802	-5.802	0.000	0.000	0.000	0.000
48	B	63	ASN	0	-0.033	-0.014	51.734	-0.038	-0.038	0.000	0.000	0.000	0.000
49	B	64	THR	0	0.031	0.008	54.156	-0.110	-0.110	0.000	0.000	0.000	0.000
50	B	65	ARG	1	0.803	0.907	50.049	-6.029	-6.029	0.000	0.000	0.000	0.000
51	B	66	GLU	-1	-0.816	-0.893	53.994	5.247	5.247	0.000	0.000	0.000	0.000
52	B	67	ASP	-1	-0.934	-0.968	54.758	5.548	5.548	0.000	0.000	0.000	0.000
53	B	68	ARG	1	0.805	0.888	55.549	-5.270	-5.270	0.000	0.000	0.000	0.000
54	B	69	ILE	0	0.023	0.017	51.138	0.054	0.054	0.000	0.000	0.000	0.000
55	B	70	HIS	0	-0.035	-0.029	54.830	-0.139	-0.139	0.000	0.000	0.000	0.000
56	B	71	SER	0	-0.027	-0.030	53.889	0.083	0.083	0.000	0.000	0.000	0.000
57	B	72	ILE	0	0.051	0.001	53.153	-0.102	-0.102	0.000	0.000	0.000	0.000
58	B	73	LYS	1	0.889	0.927	55.460	-5.510	-5.510	0.000	0.000	0.000	0.000
59	B	74	ASP	-1	-0.766	-0.836	57.367	5.269	5.269	0.000	0.000	0.000	0.000
60	B	75	PHE	0	-0.015	-0.026	57.707	-0.098	-0.098	0.000	0.000	0.000	0.000
61	B	76	LEU	0	-0.028	-0.012	60.019	-0.079	-0.079	0.000	0.000	0.000	0.000
62	B	77	SER	0	0.000	-0.003	62.383	-0.072	-0.072	0.000	0.000	0.000	0.000
63	B	78	ARG	1	0.822	0.928	60.188	-5.130	-5.130	0.000	0.000	0.000	0.000
64	B	79	PRO	0	0.022	0.022	66.392	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	80	ILE	0	-0.055	-0.021	68.348	0.016	0.016	0.000	0.000	0.000	0.000
66	B	81	ILE	0	0.009	0.002	71.251	-0.038	-0.038	0.000	0.000	0.000	0.000
67	B	82	ILE	0	-0.055	-0.021	73.680	0.027	0.027	0.000	0.000	0.000	0.000
68	B	83	ALA	0	-0.027	-0.031	75.930	-0.017	-0.017	0.000	0.000	0.000	0.000
69	B	84	THR	0	0.006	0.012	79.316	0.027	0.027	0.000	0.000	0.000	0.000
70	B	85	ASN	0	-0.066	-0.032	81.955	0.013	0.013	0.000	0.000	0.000	0.000
71	B	86	LEU	0	0.047	0.031	85.529	-0.013	-0.013	0.000	0.000	0.000	0.000
72	B	87	TRP	0	-0.019	-0.013	89.232	0.013	0.013	0.000	0.000	0.000	0.000
73	B	88	SER	0	0.027	0.006	91.582	-0.030	-0.030	0.000	0.000	0.000	0.000
74	B	89	VAL	0	0.022	0.029	95.070	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	90	SER	0	-0.084	-0.036	98.238	-0.034	-0.034	0.000	0.000	0.000	0.000
76	B	91	ASP	-1	-0.805	-0.891	93.902	3.383	3.383	0.000	0.000	0.000	0.000
77	B	92	PRO	0	-0.008	-0.014	97.226	-0.008	-0.008	0.000	0.000	0.000	0.000
78	B	93	VAL	0	0.009	-0.007	96.926	0.039	0.039	0.000	0.000	0.000	0.000
79	B	94	GLU	-1	-0.917	-0.965	94.797	3.236	3.236	0.000	0.000	0.000	0.000
80	B	95	LYS	1	0.849	0.934	92.427	-3.378	-3.378	0.000	0.000	0.000	0.000
81	B	96	GLN	0	0.019	0.001	87.129	0.015	0.015	0.000	0.000	0.000	0.000
82	B	97	LEU	0	-0.022	-0.009	88.334	0.005	0.005	0.000	0.000	0.000	0.000
83	B	98	TYR	0	0.014	0.007	79.222	0.031	0.031	0.000	0.000	0.000	0.000
84	B	99	THR	0	-0.043	-0.026	82.864	-0.008	-0.008	0.000	0.000	0.000	0.000
85	B	100	ALA	0	-0.016	-0.018	77.449	0.024	0.024	0.000	0.000	0.000	0.000
86	B	101	ASN	0	0.004	0.018	76.178	-0.052	-0.052	0.000	0.000	0.000	0.000
87	B	102	PHE	0	0.046	0.039	72.320	0.044	0.044	0.000	0.000	0.000	0.000
88	B	103	PRO	0	0.080	0.018	68.175	-0.029	-0.029	0.000	0.000	0.000	0.000
89	B	104	GLU	-1	-0.750	-0.864	70.037	4.301	4.301	0.000	0.000	0.000	0.000
90	B	105	VAL	0	-0.012	-0.025	71.244	0.024	0.024	0.000	0.000	0.000	0.000
91	B	106	LEU	0	-0.051	-0.019	68.119	0.015	0.015	0.000	0.000	0.000	0.000
92	B	107	ILE	0	0.013	0.001	65.600	0.069	0.069	0.000	0.000	0.000	0.000
93	B	108	SER	0	0.011	0.010	67.112	0.033	0.033	0.000	0.000	0.000	0.000
94	B	109	ASN	0	-0.018	-0.002	67.535	0.048	0.048	0.000	0.000	0.000	0.000
95	B	110	ALA	0	0.053	0.014	65.720	0.068	0.068	0.000	0.000	0.000	0.000
96	B	111	MET	0	0.009	0.012	62.850	0.090	0.090	0.000	0.000	0.000	0.000
97	B	112	TYR	0	0.002	-0.022	62.261	0.094	0.094	0.000	0.000	0.000	0.000
98	B	113	GLN	0	-0.013	-0.012	61.975	0.164	0.164	0.000	0.000	0.000	0.000
99	B	114	ASP	-1	-0.877	-0.940	59.322	5.229	5.229	0.000	0.000	0.000	0.000
100	B	115	LYS	1	0.857	0.930	56.906	-5.273	-5.273	0.000	0.000	0.000	0.000
101	B	116	LEU	0	0.004	0.012	57.326	0.068	0.068	0.000	0.000	0.000	0.000
102	B	117	LYS	1	0.841	0.923	57.053	-5.127	-5.127	0.000	0.000	0.000	0.000
103	B	118	GLY	0	0.032	0.024	53.904	0.074	0.074	0.000	0.000	0.000	0.000
104	B	119	PHE	0	-0.029	-0.016	53.449	0.115	0.115	0.000	0.000	0.000	0.000
105	B	120	VAL	0	-0.030	-0.009	54.931	-0.078	-0.078	0.000	0.000	0.000	0.000
106	B	121	GLY	0	-0.014	-0.006	57.520	-0.114	-0.114	0.000	0.000	0.000	0.000
107	B	122	LEU	0	-0.018	-0.006	59.068	0.078	0.078	0.000	0.000	0.000	0.000
108	B	123	ARG	1	0.858	0.938	61.629	-4.835	-4.835	0.000	0.000	0.000	0.000
109	B	124	ALA	0	-0.019	-0.009	62.635	0.067	0.067	0.000	0.000	0.000	0.000
110	B	125	THR	0	-0.050	-0.026	65.187	-0.075	-0.075	0.000	0.000	0.000	0.000
111	B	126	LEU	0	-0.025	-0.009	68.399	0.040	0.040	0.000	0.000	0.000	0.000
112	B	127	VAL	0	0.018	0.021	70.899	-0.061	-0.061	0.000	0.000	0.000	0.000
113	B	128	VAL	0	-0.013	-0.006	73.096	0.017	0.017	0.000	0.000	0.000	0.000
114	B	129	LYS	1	0.823	0.893	75.876	-4.130	-4.130	0.000	0.000	0.000	0.000
115	B	130	VAL	0	-0.015	-0.004	78.287	0.008	0.008	0.000	0.000	0.000	0.000
116	B	131	GLN	0	-0.051	-0.022	78.615	-0.023	-0.023	0.000	0.000	0.000	0.000
117	B	132	VAL	0	0.016	-0.004	82.771	-0.004	-0.004	0.000	0.000	0.000	0.000
118	B	133	ASN	0	-0.036	-0.016	85.342	0.033	0.033	0.000	0.000	0.000	0.000
119	B	134	SER	0	0.061	0.042	88.486	-0.006	-0.006	0.000	0.000	0.000	0.000
120	B	135	GLN	0	-0.042	-0.027	92.197	0.010	0.010	0.000	0.000	0.000	0.000
121	B	136	PRO	0	0.028	-0.018	94.642	-0.015	-0.015	0.000	0.000	0.000	0.000
122	B	137	PHE	0	-0.056	-0.009	97.127	-0.027	-0.027	0.000	0.000	0.000	0.000
123	B	138	GLN	0	-0.021	-0.008	95.269	0.002	0.002	0.000	0.000	0.000	0.000
124	B	139	GLN	0	0.001	0.006	97.689	0.005	0.005	0.000	0.000	0.000	0.000
125	B	140	GLY	0	0.079	0.029	95.957	-0.008	-0.008	0.000	0.000	0.000	0.000
126	B	141	ARG	1	0.825	0.916	91.367	-3.407	-3.407	0.000	0.000	0.000	0.000
127	B	142	LEU	0	-0.011	0.004	87.348	-0.010	-0.010	0.000	0.000	0.000	0.000
128	B	143	MET	0	-0.009	-0.006	88.022	0.016	0.016	0.000	0.000	0.000	0.000
129	B	144	LEU	0	-0.013	0.010	80.498	0.011	0.011	0.000	0.000	0.000	0.000
130	B	145	GLN	0	0.039	0.022	84.672	-0.015	-0.015	0.000	0.000	0.000	0.000
131	B	146	TYR	0	0.034	0.000	75.443	0.043	0.043	0.000	0.000	0.000	0.000
132	B	147	ILE	0	0.005	0.006	80.700	-0.035	-0.035	0.000	0.000	0.000	0.000
133	B	148	PRO	0	0.014	0.010	76.718	0.034	0.034	0.000	0.000	0.000	0.000
134	B	149	TYR	0	0.018	-0.016	71.685	-0.019	-0.019	0.000	0.000	0.000	0.000
135	B	150	ALA	0	0.006	0.010	76.889	-0.022	-0.022	0.000	0.000	0.000	0.000
136	B	151	GLN	0	-0.016	-0.012	74.237	-0.076	-0.076	0.000	0.000	0.000	0.000
137	B	152	TYR	0	0.017	0.007	71.649	0.005	0.005	0.000	0.000	0.000	0.000
138	B	153	MET	0	-0.081	-0.030	78.254	-0.040	-0.040	0.000	0.000	0.000	0.000
139	B	154	PRO	0	0.108	0.043	81.464	-0.043	-0.043	0.000	0.000	0.000	0.000
140	B	155	ASN	0	0.033	0.026	84.419	-0.010	-0.010	0.000	0.000	0.000	0.000
141	B	156	ARG	1	0.949	0.968	83.498	-3.733	-3.733	0.000	0.000	0.000	0.000
142	B	157	VAL	0	0.005	0.005	82.896	-0.029	-0.029	0.000	0.000	0.000	0.000
143	B	158	THR	0	-0.008	-0.018	86.080	-0.025	-0.025	0.000	0.000	0.000	0.000
144	B	159	LEU	0	-0.036	-0.015	89.433	-0.033	-0.033	0.000	0.000	0.000	0.000
145	B	160	ILE	0	-0.040	-0.017	86.137	-0.032	-0.032	0.000	0.000	0.000	0.000
146	B	161	ASN	0	-0.009	-0.023	86.637	-0.021	-0.021	0.000	0.000	0.000	0.000
147	B	162	GLU	-1	-0.913	-0.931	90.871	3.296	3.296	0.000	0.000	0.000	0.000
148	B	163	THR	0	-0.029	-0.007	93.949	-0.039	-0.039	0.000	0.000	0.000	0.000
149	B	164	LEU	0	0.070	0.037	93.185	0.046	0.046	0.000	0.000	0.000	0.000
150	B	165	GLN	0	0.013	-0.008	93.363	0.044	0.044	0.000	0.000	0.000	0.000
151	B	166	GLY	0	0.012	0.020	91.843	0.028	0.028	0.000	0.000	0.000	0.000
152	B	167	ARG	1	0.860	0.907	87.693	-3.496	-3.496	0.000	0.000	0.000	0.000
153	B	168	SER	0	-0.071	-0.041	88.374	0.037	0.037	0.000	0.000	0.000	0.000
154	B	169	GLY	0	0.025	0.016	89.154	0.014	0.014	0.000	0.000	0.000	0.000
155	B	170	CYS	0	-0.090	-0.019	84.463	0.034	0.034	0.000	0.000	0.000	0.000
156	B	171	PRO	0	0.013	-0.004	80.513	-0.010	-0.010	0.000	0.000	0.000	0.000
157	B	172	ARG	1	0.813	0.883	82.985	-3.514	-3.514	0.000	0.000	0.000	0.000
158	B	173	THR	0	-0.013	0.007	83.392	0.009	0.009	0.000	0.000	0.000	0.000
159	B	174	ASP	-1	-0.767	-0.872	85.765	3.486	3.486	0.000	0.000	0.000	0.000
160	B	175	LEU	0	-0.008	0.003	86.507	0.006	0.006	0.000	0.000	0.000	0.000
161	B	176	GLU	-1	-0.842	-0.915	89.817	3.292	3.292	0.000	0.000	0.000	0.000
162	B	177	LEU	0	0.009	0.000	90.975	0.030	0.030	0.000	0.000	0.000	0.000
163	B	178	SER	0	-0.061	-0.039	92.868	0.012	0.012	0.000	0.000	0.000	0.000
164	B	179	VAL	0	-0.051	-0.032	92.031	-0.006	-0.006	0.000	0.000	0.000	0.000
165	B	180	GLY	0	-0.023	0.011	88.558	0.034	0.034	0.000	0.000	0.000	0.000
166	B	181	THR	0	-0.008	-0.010	84.293	-0.008	-0.008	0.000	0.000	0.000	0.000
167	B	182	GLU	-1	-0.796	-0.890	79.720	4.010	4.010	0.000	0.000	0.000	0.000
168	B	183	VAL	0	-0.017	-0.002	82.336	-0.038	-0.038	0.000	0.000	0.000	0.000
169	B	184	GLU	-1	-0.894	-0.946	75.821	4.178	4.178	0.000	0.000	0.000	0.000
170	B	185	MET	0	-0.025	0.007	78.146	-0.024	-0.024	0.000	0.000	0.000	0.000
171	B	186	ARG	1	0.847	0.919	68.298	-4.398	-4.398	0.000	0.000	0.000	0.000
172	B	187	ILE	0	-0.009	-0.014	73.543	-0.043	-0.043	0.000	0.000	0.000	0.000
173	B	188	PRO	0	0.015	0.024	70.691	0.070	0.070	0.000	0.000	0.000	0.000
174	B	189	TYR	0	-0.014	-0.008	65.719	-0.051	-0.051	0.000	0.000	0.000	0.000
175	B	190	VAL	0	-0.044	-0.039	69.060	0.039	0.039	0.000	0.000	0.000	0.000
176	B	191	SER	0	0.028	0.009	68.755	-0.027	-0.027	0.000	0.000	0.000	0.000
177	B	192	PRO	0	-0.022	-0.012	68.665	0.044	0.044	0.000	0.000	0.000	0.000
178	B	193	HIS	0	-0.004	0.020	65.499	0.111	0.111	0.000	0.000	0.000	0.000
179	B	194	LEU	0	0.055	0.013	61.763	-0.004	-0.004	0.000	0.000	0.000	0.000
180	B	195	TYR	0	-0.059	-0.032	58.322	-0.008	-0.008	0.000	0.000	0.000	0.000
181	B	196	TYR	0	0.048	0.035	62.902	-0.039	-0.039	0.000	0.000	0.000	0.000
182	B	197	ASN	0	0.041	0.009	61.382	0.120	0.120	0.000	0.000	0.000	0.000
183	B	198	LEU	0	-0.003	-0.014	59.433	-0.082	-0.082	0.000	0.000	0.000	0.000
184	B	199	ILE	0	0.008	0.010	57.731	-0.010	-0.010	0.000	0.000	0.000	0.000
185	B	200	THR	0	-0.037	-0.021	62.122	-0.013	-0.013	0.000	0.000	0.000	0.000
186	B	201	GLY	0	0.044	0.038	64.930	-0.070	-0.070	0.000	0.000	0.000	0.000
187	B	202	GLN	0	-0.034	-0.027	65.045	-0.017	-0.017	0.000	0.000	0.000	0.000
188	B	203	GLY	0	0.032	0.014	66.958	0.069	0.069	0.000	0.000	0.000	0.000
189	B	204	SER	0	-0.071	-0.067	69.221	-0.024	-0.024	0.000	0.000	0.000	0.000
190	B	205	PHE	0	0.023	0.025	67.838	0.007	0.007	0.000	0.000	0.000	0.000
191	B	206	GLY	0	0.054	0.010	72.821	-0.041	-0.041	0.000	0.000	0.000	0.000
192	B	207	SER	0	-0.039	-0.028	76.384	0.043	0.043	0.000	0.000	0.000	0.000
193	B	208	ILE	0	-0.004	0.008	78.322	-0.028	-0.028	0.000	0.000	0.000	0.000
194	B	209	TYR	0	-0.021	-0.029	80.997	-0.010	-0.010	0.000	0.000	0.000	0.000
195	B	210	VAL	0	0.009	0.027	83.790	-0.004	-0.004	0.000	0.000	0.000	0.000
196	B	211	VAL	0	-0.018	-0.026	86.337	-0.019	-0.019	0.000	0.000	0.000	0.000
197	B	212	VAL	0	0.014	0.026	90.047	0.009	0.009	0.000	0.000	0.000	0.000
198	B	213	TYR	0	-0.023	-0.010	92.351	-0.019	-0.019	0.000	0.000	0.000	0.000
199	B	214	SER	0	0.005	-0.011	94.268	-0.046	-0.046	0.000	0.000	0.000	0.000
200	B	215	GLN	0	0.001	-0.009	96.510	0.015	0.015	0.000	0.000	0.000	0.000
201	B	216	LEU	0	-0.001	0.019	94.388	-0.009	-0.009	0.000	0.000	0.000	0.000
202	B	217	HIS	0	0.014	0.005	97.764	-0.032	-0.032	0.000	0.000	0.000	0.000
203	B	218	ASP	-1	-0.821	-0.909	98.971	3.247	3.247	0.000	0.000	0.000	0.000
204	B	219	GLN	0	0.006	-0.014	100.379	-0.009	-0.009	0.000	0.000	0.000	0.000
205	B	220	VAL	0	-0.026	-0.017	103.032	-0.005	-0.005	0.000	0.000	0.000	0.000
206	B	221	SER	0	-0.019	-0.017	105.934	-0.023	-0.023	0.000	0.000	0.000	0.000
207	B	222	GLY	0	-0.001	0.035	102.580	-0.009	-0.009	0.000	0.000	0.000	0.000
208	B	223	THR	0	-0.003	-0.035	101.249	-0.009	-0.009	0.000	0.000	0.000	0.000
209	B	224	GLY	0	0.002	0.009	97.890	0.022	0.022	0.000	0.000	0.000	0.000
210	B	225	SER	0	-0.053	-0.042	93.113	-0.002	-0.002	0.000	0.000	0.000	0.000
211	B	226	ILE	0	-0.011	0.017	91.058	0.001	0.001	0.000	0.000	0.000	0.000
212	B	227	GLU	-1	-0.875	-0.951	86.055	3.708	3.708	0.000	0.000	0.000	0.000
213	B	228	TYR	0	0.008	-0.009	84.142	0.011	0.011	0.000	0.000	0.000	0.000
214	B	229	THR	0	0.006	0.012	78.735	0.020	0.020	0.000	0.000	0.000	0.000
215	B	230	VAL	0	-0.035	-0.015	77.902	-0.007	-0.007	0.000	0.000	0.000	0.000
216	B	231	TRP	0	-0.006	-0.017	72.454	0.075	0.075	0.000	0.000	0.000	0.000
217	B	232	ALA	0	-0.004	-0.012	72.547	-0.031	-0.031	0.000	0.000	0.000	0.000
218	B	233	HIS	0	-0.010	0.003	68.205	0.020	0.020	0.000	0.000	0.000	0.000
219	B	234	LEU	0	-0.033	-0.014	64.985	-0.042	-0.042	0.000	0.000	0.000	0.000
220	B	235	GLU	-1	-0.741	-0.863	65.400	4.521	4.521	0.000	0.000	0.000	0.000
221	B	236	ASP	-1	-0.859	-0.940	62.531	4.722	4.722	0.000	0.000	0.000	0.000
222	B	237	VAL	0	-0.018	-0.003	59.965	0.022	0.022	0.000	0.000	0.000	0.000
223	B	238	ASP	-1	-0.788	-0.872	57.025	5.484	5.484	0.000	0.000	0.000	0.000
224	B	239	VAL	0	-0.016	0.001	55.854	-0.066	-0.066	0.000	0.000	0.000	0.000
225	B	240	GLN	0	-0.042	-0.049	53.706	0.189	0.189	0.000	0.000	0.000	0.000
226	B	241	TYR	0	0.029	0.000	49.126	-0.027	-0.027	0.000	0.000	0.000	0.000
227	B	242	PRO	0	0.084	0.053	48.384	-0.092	-0.092	0.000	0.000	0.000	0.000
228	B	243	THR	0	-0.012	-0.011	51.528	0.007	0.007	0.000	0.000	0.000	0.000
229	B	244	GLY	0	0.023	0.018	52.539	0.005	0.005	0.000	0.000	0.000	0.000
230	B	245	ALA	0	-0.056	-0.019	53.177	-0.049	-0.049	0.000	0.000	0.000	0.000
231	B	246	ASN	0	-0.018	-0.018	56.853	0.038	0.038	0.000	0.000	0.000	0.000
232	B	247	ILE	0	0.002	0.001	59.557	-0.039	-0.039	0.000	0.000	0.000	0.000
233	B	248	PHE	0	-0.001	0.005	61.948	-0.041	-0.041	0.000	0.000	0.000	0.000
234	B	249	THR	0	-0.016	-0.018	65.490	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	250	GLY	0	0.016	0.023	68.434	-0.069	-0.069	0.000	0.000	0.000	0.000
236	B	251	ASN	0	-0.035	-0.017	70.433	0.069	0.069	0.000	0.000	0.000	0.000
237	B	252	GLU	-1	-0.968	-1.012	69.469	4.395	4.395	0.000	0.000	0.000	0.000
238	B	253	ALA	0	0.008	-0.001	71.114	-0.071	-0.071	0.000	0.000	0.000	0.000
239	B	254	TYR	0	0.003	0.037	69.064	0.017	0.017	0.000	0.000	0.000	0.000
240	B	255	ILE	0	-0.038	-0.018	72.964	-0.028	-0.028	0.000	0.000	0.000	0.000
241	B	256	LYS	1	0.924	0.957	75.437	-4.057	-4.057	0.000	0.000	0.000	0.000
242	B	257	GLY	0	-0.015	-0.019	74.129	0.044	0.044	0.000	0.000	0.000	0.000
243	B	258	THR	0	0.068	0.070	71.848	0.015	0.015	0.000	0.000	0.000	0.000
244	B	259	SER	0	-0.011	0.002	74.597	-0.005	-0.005	0.000	0.000	0.000	0.000
245	B	260	ARG	1	0.917	0.953	69.464	-4.474	-4.474	0.000	0.000	0.000	0.000
246	B	261	TYR	0	0.046	0.019	70.288	0.011	0.011	0.000	0.000	0.000	0.000
247	B	262	ASP	-1	-0.802	-0.890	66.898	4.644	4.644	0.000	0.000	0.000	0.000
248	B	263	ALA	0	-0.093	-0.029	66.093	0.083	0.083	0.000	0.000	0.000	0.000
249	B	264	ALA	0	-0.053	-0.048	66.699	0.003	0.003	0.000	0.000	0.000	0.000
250	B	265	GLN	0	0.046	0.016	59.941	0.018	0.018	0.000	0.000	0.000	0.000
251	B	266	LYS	1	0.897	0.940	62.862	-4.649	-4.649	0.000	0.000	0.000	0.000
252	B	267	ALA	0	0.030	0.041	58.331	0.004	0.004	0.000	0.000	0.000	0.000
253	B	268	HIS	0	-0.004	-0.023	58.509	0.105	0.105	0.000	0.000	0.000	0.000
254	B	269	ALA	0	-0.066	-0.014	60.174	0.024	0.024	0.000	0.000	0.000	0.000
255	B	270	ALA	0	0.054	0.034	62.429	0.053	0.053	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:16:GLU)