FMO DATABASE

FMODB ID: 6N4ZZ

Calculation Name: 4X0R-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4X0R

Chain ID: B

ChEMBL ID:

UniProt ID: P20592

Base Structure: X-ray

Registration Date: 2023-06-22

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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2541038.577924
FMO2-HF: Nuclear repulsion	2450559.655608
FMO2-HF: Total energy	-90478.922315
FMO2-MP2: Total energy	-90741.327498

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:3:GLU)

Summations of interaction energy for fragment #1(B:3: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.
-133.882	-131.555	21.512	-12.499	-11.338	0.087

Interaction energy analysis for fragmet #1(B:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.821 / q_NPA : -0.905

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	5	ASP	-1	-0.857	-0.926	2.352	26.740	30.352	3.221	-2.739	-4.093	-0.030
4	B	6	LYS	1	0.851	0.926	1.645	-129.734	-131.175	18.292	-9.743	-7.108	0.117
5	B	7	MET	0	0.003	-0.021	4.574	-3.766	-3.610	-0.001	-0.017	-0.137	0.000
6	B	8	PHE	0	0.063	0.018	6.920	-3.146	-3.146	0.000	0.000	0.000	0.000
7	B	9	PHE	0	-0.035	-0.003	8.494	-1.503	-1.503	0.000	0.000	0.000	0.000
8	B	10	LEU	0	0.002	-0.006	10.091	-2.225	-2.225	0.000	0.000	0.000	0.000
9	B	11	ILE	0	0.002	0.002	10.941	-1.648	-1.648	0.000	0.000	0.000	0.000
10	B	12	GLU	-1	-0.806	-0.890	12.662	18.927	18.927	0.000	0.000	0.000	0.000
11	B	13	LYS	1	0.884	0.945	14.542	-18.429	-18.429	0.000	0.000	0.000	0.000
12	B	14	ILE	0	0.015	0.021	16.625	-1.093	-1.093	0.000	0.000	0.000	0.000
13	B	15	LYS	1	0.847	0.914	16.153	-19.350	-19.350	0.000	0.000	0.000	0.000
14	B	16	MET	0	-0.015	-0.007	18.052	-0.828	-0.828	0.000	0.000	0.000	0.000
15	B	17	PHE	0	-0.014	-0.010	20.435	-0.838	-0.838	0.000	0.000	0.000	0.000
16	B	18	ASN	0	0.021	-0.017	22.025	-0.730	-0.730	0.000	0.000	0.000	0.000
17	B	19	GLN	0	0.024	0.017	21.172	-0.818	-0.818	0.000	0.000	0.000	0.000
18	B	20	ASP	-1	-0.812	-0.908	24.718	11.930	11.930	0.000	0.000	0.000	0.000
19	B	21	ILE	0	-0.053	-0.019	26.449	-0.544	-0.544	0.000	0.000	0.000	0.000
20	B	22	GLU	-1	-0.741	-0.834	27.834	9.676	9.676	0.000	0.000	0.000	0.000
21	B	23	LYS	1	0.933	0.969	26.310	-12.140	-12.140	0.000	0.000	0.000	0.000
22	B	24	LEU	0	-0.071	-0.035	30.849	-0.420	-0.420	0.000	0.000	0.000	0.000
23	B	25	VAL	0	-0.037	-0.011	32.374	-0.403	-0.403	0.000	0.000	0.000	0.000
24	B	26	GLU	-1	-0.913	-0.944	32.126	9.390	9.390	0.000	0.000	0.000	0.000
25	B	27	GLY	0	-0.050	-0.019	35.360	-0.189	-0.189	0.000	0.000	0.000	0.000
26	B	28	GLU	-1	-0.987	-1.002	32.874	9.293	9.293	0.000	0.000	0.000	0.000
27	B	29	GLU	-1	-0.836	-0.924	31.793	9.449	9.449	0.000	0.000	0.000	0.000
28	B	30	VAL	0	-0.034	-0.022	29.116	-0.186	-0.186	0.000	0.000	0.000	0.000
29	B	31	VAL	0	-0.028	-0.002	32.241	0.140	0.140	0.000	0.000	0.000	0.000
30	B	32	ARG	1	0.846	0.906	34.640	-8.776	-8.776	0.000	0.000	0.000	0.000
31	B	33	GLU	-1	-0.846	-0.917	36.245	7.872	7.872	0.000	0.000	0.000	0.000
32	B	34	ASN	0	-0.091	-0.053	39.390	-0.327	-0.327	0.000	0.000	0.000	0.000
33	B	35	GLU	-1	-0.839	-0.914	35.220	9.048	9.048	0.000	0.000	0.000	0.000
34	B	36	THR	0	0.007	0.012	39.652	0.064	0.064	0.000	0.000	0.000	0.000
35	B	37	ARG	1	0.932	0.964	34.962	-8.690	-8.690	0.000	0.000	0.000	0.000
36	B	38	LEU	0	-0.024	-0.016	35.614	-0.257	-0.257	0.000	0.000	0.000	0.000
37	B	39	TYR	0	0.013	-0.019	37.795	-0.364	-0.364	0.000	0.000	0.000	0.000
38	B	40	ASN	0	-0.014	-0.004	40.815	-0.204	-0.204	0.000	0.000	0.000	0.000
39	B	41	LYS	1	0.908	0.968	38.142	-8.420	-8.420	0.000	0.000	0.000	0.000
40	B	42	ILE	0	0.022	0.014	39.660	-0.155	-0.155	0.000	0.000	0.000	0.000
41	B	43	ARG	1	0.937	0.969	43.353	-7.459	-7.459	0.000	0.000	0.000	0.000
42	B	44	GLU	-1	-0.888	-0.953	46.599	6.256	6.256	0.000	0.000	0.000	0.000
43	B	45	ASP	-1	-0.827	-0.922	46.836	6.472	6.472	0.000	0.000	0.000	0.000
44	B	46	PHE	0	0.030	-0.004	44.397	-0.137	-0.137	0.000	0.000	0.000	0.000
45	B	47	LYS	1	0.858	0.943	49.698	-6.303	-6.303	0.000	0.000	0.000	0.000
46	B	48	ASN	0	-0.032	-0.014	51.993	-0.185	-0.185	0.000	0.000	0.000	0.000
47	B	49	TRP	0	0.064	0.022	52.019	-0.155	-0.155	0.000	0.000	0.000	0.000
48	B	50	VAL	0	0.004	-0.002	53.356	-0.133	-0.133	0.000	0.000	0.000	0.000
49	B	51	GLY	0	0.010	0.013	55.884	-0.129	-0.129	0.000	0.000	0.000	0.000
50	B	52	ILE	0	0.005	-0.001	55.594	-0.151	-0.151	0.000	0.000	0.000	0.000
51	B	53	LEU	0	-0.001	0.010	56.672	-0.133	-0.133	0.000	0.000	0.000	0.000
52	B	54	ALA	0	0.009	0.022	59.586	-0.120	-0.120	0.000	0.000	0.000	0.000
53	B	55	THR	0	-0.036	-0.019	61.928	-0.140	-0.140	0.000	0.000	0.000	0.000
54	B	56	ASN	0	-0.017	-0.019	61.754	-0.136	-0.136	0.000	0.000	0.000	0.000
55	B	57	THR	0	0.024	0.005	62.587	-0.075	-0.075	0.000	0.000	0.000	0.000
56	B	58	GLN	0	-0.001	0.010	65.250	-0.030	-0.030	0.000	0.000	0.000	0.000
57	B	59	LYS	1	0.927	0.970	66.273	-4.893	-4.893	0.000	0.000	0.000	0.000
58	B	60	VAL	0	0.036	0.008	67.015	-0.076	-0.076	0.000	0.000	0.000	0.000
59	B	61	LYS	1	0.886	0.962	68.057	-4.745	-4.745	0.000	0.000	0.000	0.000
60	B	62	ASN	0	0.044	0.017	71.067	-0.055	-0.055	0.000	0.000	0.000	0.000
61	B	63	ILE	0	-0.002	0.010	72.259	-0.059	-0.059	0.000	0.000	0.000	0.000
62	B	64	ILE	0	0.004	-0.012	72.300	-0.062	-0.062	0.000	0.000	0.000	0.000
63	B	65	HIS	0	-0.049	-0.026	75.017	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	66	GLU	-1	-0.906	-0.958	77.023	3.981	3.981	0.000	0.000	0.000	0.000
65	B	67	GLU	-1	-0.898	-0.928	77.096	4.005	4.005	0.000	0.000	0.000	0.000
66	B	68	VAL	0	0.008	-0.004	77.956	-0.055	-0.055	0.000	0.000	0.000	0.000
67	B	69	GLU	-1	-0.760	-0.858	80.534	3.839	3.839	0.000	0.000	0.000	0.000
68	B	70	LYS	1	0.765	0.880	80.638	-4.041	-4.041	0.000	0.000	0.000	0.000
69	B	71	TYR	0	-0.010	-0.023	80.423	-0.037	-0.037	0.000	0.000	0.000	0.000
70	B	72	GLU	-1	-0.938	-0.971	83.502	3.833	3.833	0.000	0.000	0.000	0.000
71	B	73	LYS	1	0.864	0.915	85.407	-3.824	-3.824	0.000	0.000	0.000	0.000
72	B	74	GLN	0	-0.078	-0.032	86.736	-0.013	-0.013	0.000	0.000	0.000	0.000
73	B	75	ALA	0	-0.067	-0.024	88.636	-0.042	-0.042	0.000	0.000	0.000	0.000
74	B	76	ALA	0	-0.017	0.008	90.502	-0.037	-0.037	0.000	0.000	0.000	0.000
75	B	87	LYS	1	0.896	0.913	74.417	-4.297	-4.297	0.000	0.000	0.000	0.000
76	B	88	THR	0	0.022	0.001	74.946	0.063	0.063	0.000	0.000	0.000	0.000
77	B	89	PHE	0	0.063	0.027	73.921	0.040	0.040	0.000	0.000	0.000	0.000
78	B	90	GLU	-1	-0.773	-0.858	71.052	4.494	4.494	0.000	0.000	0.000	0.000
79	B	91	ILE	0	-0.017	0.000	70.051	0.076	0.076	0.000	0.000	0.000	0.000
80	B	92	ILE	0	0.031	0.019	69.946	0.069	0.069	0.000	0.000	0.000	0.000
81	B	93	VAL	0	-0.008	0.004	66.515	0.068	0.068	0.000	0.000	0.000	0.000
82	B	94	HIS	0	0.028	0.013	64.619	0.051	0.051	0.000	0.000	0.000	0.000
83	B	95	GLN	0	0.005	-0.008	64.923	0.046	0.046	0.000	0.000	0.000	0.000
84	B	96	TYR	0	-0.047	-0.046	62.794	0.088	0.088	0.000	0.000	0.000	0.000
85	B	97	ILE	0	-0.008	0.003	60.323	0.086	0.086	0.000	0.000	0.000	0.000
86	B	98	GLN	0	0.030	0.009	60.001	0.107	0.107	0.000	0.000	0.000	0.000
87	B	99	GLN	0	-0.067	-0.027	60.384	0.065	0.065	0.000	0.000	0.000	0.000
88	B	100	LEU	0	-0.051	-0.023	57.893	0.046	0.046	0.000	0.000	0.000	0.000
89	B	101	VAL	0	0.001	0.000	55.069	0.110	0.110	0.000	0.000	0.000	0.000
90	B	102	GLU	-1	-0.867	-0.927	54.525	5.894	5.894	0.000	0.000	0.000	0.000
91	B	103	PRO	0	-0.024	-0.020	53.984	0.117	0.117	0.000	0.000	0.000	0.000
92	B	104	ALA	0	-0.029	0.001	52.473	0.123	0.123	0.000	0.000	0.000	0.000
93	B	105	LEU	0	0.030	0.003	49.880	0.164	0.164	0.000	0.000	0.000	0.000
94	B	106	SER	0	0.018	0.018	49.182	0.119	0.119	0.000	0.000	0.000	0.000
95	B	107	MET	0	-0.058	-0.011	48.103	0.134	0.134	0.000	0.000	0.000	0.000
96	B	108	LEU	0	-0.015	-0.007	43.642	0.173	0.173	0.000	0.000	0.000	0.000
97	B	109	GLN	0	-0.025	-0.019	44.397	0.194	0.194	0.000	0.000	0.000	0.000
98	B	110	LYS	1	0.926	0.969	44.408	-6.593	-6.593	0.000	0.000	0.000	0.000
99	B	111	ALA	0	-0.002	-0.015	42.871	0.167	0.167	0.000	0.000	0.000	0.000
100	B	112	MET	0	-0.010	0.010	39.866	0.270	0.270	0.000	0.000	0.000	0.000
101	B	113	GLU	-1	-0.873	-0.924	39.283	7.315	7.315	0.000	0.000	0.000	0.000
102	B	114	ILE	0	-0.055	-0.026	39.257	0.217	0.217	0.000	0.000	0.000	0.000
103	B	115	ILE	0	-0.008	-0.009	35.621	0.242	0.242	0.000	0.000	0.000	0.000
104	B	116	GLN	0	0.004	0.011	35.096	0.116	0.116	0.000	0.000	0.000	0.000
105	B	117	GLN	0	-0.037	-0.024	34.171	0.170	0.170	0.000	0.000	0.000	0.000
106	B	118	ALA	0	-0.022	-0.014	33.869	0.284	0.284	0.000	0.000	0.000	0.000
107	B	119	PHE	0	0.047	0.001	30.686	0.378	0.378	0.000	0.000	0.000	0.000
108	B	120	ILE	0	-0.015	0.001	29.394	0.450	0.450	0.000	0.000	0.000	0.000
109	B	121	ASN	0	-0.006	-0.006	29.327	0.357	0.357	0.000	0.000	0.000	0.000
110	B	122	VAL	0	0.013	0.017	25.894	0.331	0.331	0.000	0.000	0.000	0.000
111	B	123	ALA	0	0.027	0.012	25.003	0.571	0.571	0.000	0.000	0.000	0.000
112	B	124	LYS	1	0.926	0.964	24.586	-9.641	-9.641	0.000	0.000	0.000	0.000
113	B	125	LYS	1	0.892	0.958	24.404	-12.236	-12.236	0.000	0.000	0.000	0.000
114	B	126	HIS	0	-0.093	-0.051	21.111	1.013	1.013	0.000	0.000	0.000	0.000
115	B	127	PHE	0	0.001	-0.016	18.756	1.063	1.063	0.000	0.000	0.000	0.000
116	B	128	GLY	0	0.013	0.022	21.575	-0.056	-0.056	0.000	0.000	0.000	0.000
117	B	129	GLU	-1	-0.928	-0.961	19.292	14.024	14.024	0.000	0.000	0.000	0.000
118	B	130	PHE	0	-0.048	-0.011	15.332	0.305	0.305	0.000	0.000	0.000	0.000
119	B	131	PHE	0	0.068	0.021	20.036	-0.271	-0.271	0.000	0.000	0.000	0.000
120	B	132	ASN	0	-0.009	-0.012	19.620	-0.944	-0.944	0.000	0.000	0.000	0.000
121	B	133	LEU	0	0.028	0.018	17.405	-0.336	-0.336	0.000	0.000	0.000	0.000
122	B	134	ASN	0	0.010	-0.007	20.924	-0.365	-0.365	0.000	0.000	0.000	0.000
123	B	135	GLN	0	-0.014	-0.001	23.904	-0.340	-0.340	0.000	0.000	0.000	0.000
124	B	136	THR	0	-0.006	-0.011	22.677	-0.234	-0.234	0.000	0.000	0.000	0.000
125	B	137	VAL	0	0.036	0.037	22.368	-0.377	-0.377	0.000	0.000	0.000	0.000
126	B	138	GLN	0	0.034	0.007	25.321	-0.221	-0.221	0.000	0.000	0.000	0.000
127	B	139	SER	0	-0.070	-0.029	27.640	-0.359	-0.359	0.000	0.000	0.000	0.000
128	B	140	THR	0	0.005	-0.016	26.390	-0.282	-0.282	0.000	0.000	0.000	0.000
129	B	141	ILE	0	-0.010	-0.007	27.697	-0.253	-0.253	0.000	0.000	0.000	0.000
130	B	142	GLU	-1	-0.798	-0.868	30.754	8.112	8.112	0.000	0.000	0.000	0.000
131	B	143	ASP	-1	-0.828	-0.897	31.609	8.874	8.874	0.000	0.000	0.000	0.000
132	B	144	ILE	0	-0.003	-0.010	29.239	-0.269	-0.269	0.000	0.000	0.000	0.000
133	B	145	LYS	1	0.838	0.913	33.639	-8.373	-8.373	0.000	0.000	0.000	0.000
134	B	146	VAL	0	0.011	0.011	36.304	-0.274	-0.274	0.000	0.000	0.000	0.000
135	B	147	LYS	1	0.810	0.891	33.266	-9.139	-9.139	0.000	0.000	0.000	0.000
136	B	148	HIS	0	-0.030	-0.016	35.403	-0.073	-0.073	0.000	0.000	0.000	0.000
137	B	149	THR	0	0.041	-0.008	39.006	-0.155	-0.155	0.000	0.000	0.000	0.000
138	B	150	ALA	0	0.019	0.023	41.597	-0.203	-0.203	0.000	0.000	0.000	0.000
139	B	151	LYS	1	0.832	0.912	37.767	-8.246	-8.246	0.000	0.000	0.000	0.000
140	B	152	ALA	0	0.014	0.014	43.016	-0.160	-0.160	0.000	0.000	0.000	0.000
141	B	153	GLU	-1	-0.837	-0.917	44.713	6.228	6.228	0.000	0.000	0.000	0.000
142	B	154	ASN	0	-0.094	-0.062	46.009	-0.289	-0.289	0.000	0.000	0.000	0.000
143	B	155	MET	0	0.010	-0.002	46.305	-0.168	-0.168	0.000	0.000	0.000	0.000
144	B	156	ILE	0	0.015	0.022	48.009	-0.140	-0.140	0.000	0.000	0.000	0.000
145	B	157	GLN	0	-0.012	-0.015	50.826	-0.257	-0.257	0.000	0.000	0.000	0.000
146	B	158	LEU	0	-0.089	-0.041	50.767	-0.150	-0.150	0.000	0.000	0.000	0.000
147	B	159	GLN	0	-0.011	-0.006	52.442	-0.011	-0.011	0.000	0.000	0.000	0.000
148	B	160	PHE	0	0.062	0.017	54.132	-0.113	-0.113	0.000	0.000	0.000	0.000
149	B	161	ARG	1	0.931	0.978	52.943	-5.883	-5.883	0.000	0.000	0.000	0.000
150	B	162	MET	0	0.003	-0.004	54.082	-0.105	-0.105	0.000	0.000	0.000	0.000
151	B	163	GLU	-1	-0.772	-0.870	57.869	5.390	5.390	0.000	0.000	0.000	0.000
152	B	164	GLN	0	-0.046	-0.025	60.196	-0.173	-0.173	0.000	0.000	0.000	0.000
153	B	165	MET	0	-0.073	-0.048	61.458	-0.124	-0.124	0.000	0.000	0.000	0.000
154	B	166	VAL	0	-0.009	-0.012	60.534	-0.077	-0.077	0.000	0.000	0.000	0.000
155	B	167	PHE	0	-0.036	0.004	63.562	-0.074	-0.074	0.000	0.000	0.000	0.000
156	B	168	LYS	1	0.836	0.923	65.860	-4.793	-4.793	0.000	0.000	0.000	0.000
157	B	180	SER	0	0.009	0.000	82.113	0.022	0.022	0.000	0.000	0.000	0.000
158	B	181	VAL	0	-0.033	-0.024	83.294	-0.034	-0.034	0.000	0.000	0.000	0.000
159	B	182	SER	0	-0.008	0.000	80.652	0.057	0.057	0.000	0.000	0.000	0.000
160	B	183	SER	0	0.041	0.009	81.445	-0.042	-0.042	0.000	0.000	0.000	0.000
161	B	184	PHE	0	0.051	0.022	80.888	0.054	0.054	0.000	0.000	0.000	0.000
162	B	185	THR	0	0.102	0.061	80.041	0.046	0.046	0.000	0.000	0.000	0.000
163	B	186	GLU	-1	-0.908	-0.943	77.705	4.199	4.199	0.000	0.000	0.000	0.000
164	B	187	ILE	0	-0.018	-0.012	75.891	0.071	0.071	0.000	0.000	0.000	0.000
165	B	188	GLY	0	0.053	0.028	75.151	0.068	0.068	0.000	0.000	0.000	0.000
166	B	189	ILE	0	-0.013	0.000	74.519	0.079	0.079	0.000	0.000	0.000	0.000
167	B	190	HIS	0	-0.019	-0.018	72.330	0.136	0.136	0.000	0.000	0.000	0.000
168	B	191	LEU	0	-0.014	-0.001	70.685	0.095	0.095	0.000	0.000	0.000	0.000
169	B	192	ASN	0	-0.040	-0.037	69.678	0.125	0.125	0.000	0.000	0.000	0.000
170	B	193	ALA	0	0.001	0.009	68.747	0.083	0.083	0.000	0.000	0.000	0.000
171	B	194	TYR	0	0.082	0.033	63.494	0.095	0.095	0.000	0.000	0.000	0.000
172	B	195	PHE	0	0.028	0.014	64.977	0.107	0.107	0.000	0.000	0.000	0.000
173	B	196	LEU	0	-0.029	0.005	64.143	0.111	0.111	0.000	0.000	0.000	0.000
174	B	197	GLU	-1	-0.950	-0.980	62.324	5.147	5.147	0.000	0.000	0.000	0.000
175	B	198	THR	0	-0.011	-0.027	60.592	0.131	0.131	0.000	0.000	0.000	0.000
176	B	199	SER	0	-0.044	-0.020	59.391	0.117	0.117	0.000	0.000	0.000	0.000
177	B	200	LYS	1	0.940	0.960	58.329	-5.082	-5.082	0.000	0.000	0.000	0.000
178	B	201	ARG	1	0.846	0.921	55.884	-5.258	-5.258	0.000	0.000	0.000	0.000
179	B	202	LEU	0	0.047	0.012	54.723	0.146	0.146	0.000	0.000	0.000	0.000
180	B	203	ALA	0	-0.017	-0.012	53.806	0.121	0.121	0.000	0.000	0.000	0.000
181	B	204	ASN	0	-0.057	-0.020	51.149	0.178	0.178	0.000	0.000	0.000	0.000
182	B	205	GLN	0	-0.007	0.002	49.918	0.179	0.179	0.000	0.000	0.000	0.000
183	B	206	ILE	0	-0.004	-0.014	49.633	0.120	0.120	0.000	0.000	0.000	0.000
184	B	207	PRO	0	0.033	0.008	47.419	0.141	0.141	0.000	0.000	0.000	0.000
185	B	208	PHE	0	0.004	0.011	45.668	0.178	0.178	0.000	0.000	0.000	0.000
186	B	209	ILE	0	0.004	0.015	44.456	0.214	0.214	0.000	0.000	0.000	0.000
187	B	210	ILE	0	0.025	0.016	43.406	0.197	0.197	0.000	0.000	0.000	0.000
188	B	211	GLN	0	-0.028	-0.021	41.281	0.069	0.069	0.000	0.000	0.000	0.000
189	B	212	TYR	0	-0.049	-0.037	39.608	0.248	0.248	0.000	0.000	0.000	0.000
190	B	213	PHE	0	0.021	-0.002	39.039	0.204	0.204	0.000	0.000	0.000	0.000
191	B	214	MET	0	0.001	0.009	38.381	0.181	0.181	0.000	0.000	0.000	0.000
192	B	215	LEU	0	-0.035	-0.011	35.870	0.199	0.199	0.000	0.000	0.000	0.000
193	B	216	ARG	1	0.791	0.833	31.994	-9.204	-9.204	0.000	0.000	0.000	0.000
194	B	217	GLU	-1	-0.772	-0.863	34.265	8.335	8.335	0.000	0.000	0.000	0.000
195	B	218	ASN	0	-0.069	-0.028	33.852	0.406	0.406	0.000	0.000	0.000	0.000
196	B	219	GLY	0	0.069	0.021	31.075	0.286	0.286	0.000	0.000	0.000	0.000
197	B	220	ASP	-1	-0.816	-0.869	29.559	10.115	10.115	0.000	0.000	0.000	0.000
198	B	221	SER	0	-0.066	-0.050	29.153	0.398	0.398	0.000	0.000	0.000	0.000
199	B	222	LEU	0	0.003	0.006	26.988	0.338	0.338	0.000	0.000	0.000	0.000
200	B	223	GLN	0	-0.012	-0.016	25.128	0.871	0.871	0.000	0.000	0.000	0.000
201	B	224	LYS	1	0.958	0.969	24.207	-9.711	-9.711	0.000	0.000	0.000	0.000
202	B	225	ALA	0	0.002	0.004	24.390	0.375	0.375	0.000	0.000	0.000	0.000
203	B	226	MET	0	-0.029	-0.007	20.734	0.327	0.327	0.000	0.000	0.000	0.000
204	B	227	MET	0	-0.005	-0.007	18.937	0.885	0.885	0.000	0.000	0.000	0.000
205	B	228	GLN	0	-0.047	-0.026	19.637	0.453	0.453	0.000	0.000	0.000	0.000
206	B	229	ILE	0	0.037	0.022	17.495	0.194	0.194	0.000	0.000	0.000	0.000
207	B	230	LEU	0	-0.041	0.000	14.275	0.653	0.653	0.000	0.000	0.000	0.000
208	B	231	GLN	0	-0.048	0.005	14.812	1.331	1.331	0.000	0.000	0.000	0.000
209	B	232	GLU	-1	-0.862	-0.936	15.808	14.321	14.321	0.000	0.000	0.000	0.000
210	B	233	LYS	1	0.914	0.943	11.239	-18.391	-18.391	0.000	0.000	0.000	0.000
211	B	234	ASN	0	-0.044	-0.014	12.255	0.798	0.798	0.000	0.000	0.000	0.000
212	B	235	ARG	1	0.953	0.971	13.888	-13.829	-13.829	0.000	0.000	0.000	0.000
213	B	236	TYR	0	-0.025	-0.037	9.707	0.191	0.191	0.000	0.000	0.000	0.000
214	B	237	SER	0	0.030	0.012	11.212	0.376	0.376	0.000	0.000	0.000	0.000
215	B	238	TRP	0	-0.031	0.002	12.703	-0.249	-0.249	0.000	0.000	0.000	0.000
216	B	239	LEU	0	-0.014	0.016	15.178	-0.508	-0.508	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:GLU)