FMO DATABASE

FMODB ID: Z6Z7N

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	OptAll
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	-2548174.388472
FMO2-HF: Nuclear repulsion	2457694.870924
FMO2-HF: Total energy	-90479.517549
FMO2-MP2: Total energy	-90741.789751

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.
-161.394	-161.588	31.929	-17.195	-14.541	0.133

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 : -0.778 / q_NPA : -0.877

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	-0.888	-0.938	2.278	26.865	30.559	3.599	-3.114	-4.179	-0.035
4	B	6	LYS	1	0.839	0.890	1.753	-155.912	-159.934	28.331	-14.073	-10.237	0.168
5	B	7	MET	0	0.000	0.000	4.889	-3.939	-3.805	-0.001	-0.008	-0.125	0.000
6	B	8	PHE	0	0.057	0.016	6.630	-2.945	-2.945	0.000	0.000	0.000	0.000
7	B	9	PHE	0	-0.044	-0.007	8.458	-1.961	-1.961	0.000	0.000	0.000	0.000
8	B	10	LEU	0	0.008	0.000	10.235	-2.324	-2.324	0.000	0.000	0.000	0.000
9	B	11	ILE	0	0.020	0.013	10.906	-1.763	-1.763	0.000	0.000	0.000	0.000
10	B	12	GLU	-1	-0.789	-0.875	12.505	19.506	19.506	0.000	0.000	0.000	0.000
11	B	13	LYS	1	0.807	0.899	14.509	-18.295	-18.295	0.000	0.000	0.000	0.000
12	B	14	ILE	0	-0.009	0.003	16.456	-1.240	-1.240	0.000	0.000	0.000	0.000
13	B	15	LYS	1	0.829	0.893	15.678	-20.052	-20.052	0.000	0.000	0.000	0.000
14	B	16	MET	0	-0.025	-0.005	18.278	-0.825	-0.825	0.000	0.000	0.000	0.000
15	B	17	PHE	0	-0.003	0.003	20.539	-0.828	-0.828	0.000	0.000	0.000	0.000
16	B	18	ASN	0	0.027	-0.007	22.041	-0.723	-0.723	0.000	0.000	0.000	0.000
17	B	19	GLN	0	0.021	0.007	21.039	-0.857	-0.857	0.000	0.000	0.000	0.000
18	B	20	ASP	-1	-0.823	-0.892	24.905	12.228	12.228	0.000	0.000	0.000	0.000
19	B	21	ILE	0	-0.036	-0.013	26.527	-0.530	-0.530	0.000	0.000	0.000	0.000
20	B	22	GLU	-1	-0.747	-0.833	27.761	9.801	9.801	0.000	0.000	0.000	0.000
21	B	23	LYS	1	0.906	0.952	26.243	-12.364	-12.364	0.000	0.000	0.000	0.000
22	B	24	LEU	0	-0.065	-0.020	31.030	-0.413	-0.413	0.000	0.000	0.000	0.000
23	B	25	VAL	0	-0.009	-0.001	32.220	-0.388	-0.388	0.000	0.000	0.000	0.000
24	B	26	GLU	-1	-0.935	-0.959	32.251	9.433	9.433	0.000	0.000	0.000	0.000
25	B	27	GLY	0	-0.040	-0.017	35.320	-0.220	-0.220	0.000	0.000	0.000	0.000
26	B	28	GLU	-1	-0.845	-0.940	32.750	9.113	9.113	0.000	0.000	0.000	0.000
27	B	29	GLU	-1	-0.814	-0.894	31.889	9.308	9.308	0.000	0.000	0.000	0.000
28	B	30	VAL	0	-0.034	-0.020	29.162	-0.208	-0.208	0.000	0.000	0.000	0.000
29	B	31	VAL	0	-0.027	-0.013	32.351	0.149	0.149	0.000	0.000	0.000	0.000
30	B	32	ARG	1	0.812	0.881	34.734	-8.874	-8.874	0.000	0.000	0.000	0.000
31	B	33	GLU	-1	-0.866	-0.930	36.687	7.921	7.921	0.000	0.000	0.000	0.000
32	B	34	ASN	0	-0.054	-0.024	39.623	-0.356	-0.356	0.000	0.000	0.000	0.000
33	B	35	GLU	-1	-0.822	-0.901	35.894	9.166	9.166	0.000	0.000	0.000	0.000
34	B	36	THR	0	0.020	0.013	40.265	-0.036	-0.036	0.000	0.000	0.000	0.000
35	B	37	ARG	1	0.848	0.931	34.697	-8.946	-8.946	0.000	0.000	0.000	0.000
36	B	38	LEU	0	-0.029	-0.047	35.551	-0.285	-0.285	0.000	0.000	0.000	0.000
37	B	39	TYR	0	0.007	-0.012	37.780	-0.345	-0.345	0.000	0.000	0.000	0.000
38	B	40	ASN	0	-0.037	-0.012	40.957	-0.241	-0.241	0.000	0.000	0.000	0.000
39	B	41	LYS	1	0.826	0.926	37.302	-8.706	-8.706	0.000	0.000	0.000	0.000
40	B	42	ILE	0	0.032	0.033	39.842	-0.135	-0.135	0.000	0.000	0.000	0.000
41	B	43	ARG	1	0.936	0.957	42.945	-7.574	-7.574	0.000	0.000	0.000	0.000
42	B	44	GLU	-1	-0.851	-0.912	46.749	6.286	6.286	0.000	0.000	0.000	0.000
43	B	45	ASP	-1	-0.829	-0.922	47.213	6.502	6.502	0.000	0.000	0.000	0.000
44	B	46	PHE	0	0.025	-0.008	44.491	-0.124	-0.124	0.000	0.000	0.000	0.000
45	B	47	LYS	1	0.845	0.908	49.692	-6.470	-6.470	0.000	0.000	0.000	0.000
46	B	48	ASN	0	-0.046	-0.009	52.124	-0.203	-0.203	0.000	0.000	0.000	0.000
47	B	49	TRP	0	0.061	0.017	52.051	-0.158	-0.158	0.000	0.000	0.000	0.000
48	B	50	VAL	0	0.011	0.005	53.427	-0.132	-0.132	0.000	0.000	0.000	0.000
49	B	51	GLY	0	0.018	0.017	55.872	-0.127	-0.127	0.000	0.000	0.000	0.000
50	B	52	ILE	0	-0.002	0.005	55.644	-0.152	-0.152	0.000	0.000	0.000	0.000
51	B	53	LEU	0	-0.020	0.001	56.591	-0.129	-0.129	0.000	0.000	0.000	0.000
52	B	54	ALA	0	0.017	0.007	59.402	-0.111	-0.111	0.000	0.000	0.000	0.000
53	B	55	THR	0	-0.045	-0.033	61.844	-0.140	-0.140	0.000	0.000	0.000	0.000
54	B	56	ASN	0	0.002	-0.011	61.429	-0.173	-0.173	0.000	0.000	0.000	0.000
55	B	57	THR	0	0.032	0.012	63.053	-0.052	-0.052	0.000	0.000	0.000	0.000
56	B	58	GLN	0	0.003	0.005	65.083	-0.032	-0.032	0.000	0.000	0.000	0.000
57	B	59	LYS	1	0.892	0.953	65.243	-5.005	-5.005	0.000	0.000	0.000	0.000
58	B	60	VAL	0	0.016	-0.002	67.036	-0.076	-0.076	0.000	0.000	0.000	0.000
59	B	61	LYS	1	0.891	0.948	67.930	-4.771	-4.771	0.000	0.000	0.000	0.000
60	B	62	ASN	0	0.030	0.024	71.084	-0.049	-0.049	0.000	0.000	0.000	0.000
61	B	63	ILE	0	-0.003	0.008	72.484	-0.060	-0.060	0.000	0.000	0.000	0.000
62	B	64	ILE	0	-0.013	-0.015	72.023	-0.056	-0.056	0.000	0.000	0.000	0.000
63	B	65	HIS	0	-0.035	-0.015	74.853	0.002	0.002	0.000	0.000	0.000	0.000
64	B	66	GLU	-1	-0.900	-0.955	77.104	3.992	3.992	0.000	0.000	0.000	0.000
65	B	67	GLU	-1	-0.855	-0.907	77.014	4.021	4.021	0.000	0.000	0.000	0.000
66	B	68	VAL	0	0.002	-0.004	77.788	-0.050	-0.050	0.000	0.000	0.000	0.000
67	B	69	GLU	-1	-0.761	-0.864	80.369	3.854	3.854	0.000	0.000	0.000	0.000
68	B	70	LYS	1	0.771	0.889	80.639	-4.054	-4.054	0.000	0.000	0.000	0.000
69	B	71	TYR	0	-0.031	-0.038	79.851	-0.057	-0.057	0.000	0.000	0.000	0.000
70	B	72	GLU	-1	-0.879	-0.950	83.742	3.843	3.843	0.000	0.000	0.000	0.000
71	B	73	LYS	1	0.851	0.906	85.086	-3.855	-3.855	0.000	0.000	0.000	0.000
72	B	74	GLN	0	-0.081	-0.039	86.431	-0.008	-0.008	0.000	0.000	0.000	0.000
73	B	75	ALA	0	-0.037	-0.007	88.289	-0.036	-0.036	0.000	0.000	0.000	0.000
74	B	76	ALA	0	-0.046	-0.005	90.204	-0.042	-0.042	0.000	0.000	0.000	0.000
75	B	87	LYS	1	0.901	0.915	73.681	-4.343	-4.343	0.000	0.000	0.000	0.000
76	B	88	THR	0	0.019	0.002	74.843	0.066	0.066	0.000	0.000	0.000	0.000
77	B	89	PHE	0	0.056	0.019	73.603	0.054	0.054	0.000	0.000	0.000	0.000
78	B	90	GLU	-1	-0.780	-0.855	70.726	4.528	4.528	0.000	0.000	0.000	0.000
79	B	91	ILE	0	-0.021	0.006	69.703	0.078	0.078	0.000	0.000	0.000	0.000
80	B	92	ILE	0	0.033	0.020	69.695	0.070	0.070	0.000	0.000	0.000	0.000
81	B	93	VAL	0	-0.009	0.001	66.244	0.070	0.070	0.000	0.000	0.000	0.000
82	B	94	HIS	0	0.003	0.009	64.804	0.064	0.064	0.000	0.000	0.000	0.000
83	B	95	GLN	0	0.029	-0.005	64.704	0.043	0.043	0.000	0.000	0.000	0.000
84	B	96	TYR	0	-0.018	-0.009	61.762	0.074	0.074	0.000	0.000	0.000	0.000
85	B	97	ILE	0	-0.014	0.004	59.953	0.091	0.091	0.000	0.000	0.000	0.000
86	B	98	GLN	0	0.038	0.015	59.860	0.107	0.107	0.000	0.000	0.000	0.000
87	B	99	GLN	0	-0.065	-0.030	60.132	0.069	0.069	0.000	0.000	0.000	0.000
88	B	100	LEU	0	-0.050	-0.023	57.818	0.038	0.038	0.000	0.000	0.000	0.000
89	B	101	VAL	0	0.006	0.005	55.017	0.113	0.113	0.000	0.000	0.000	0.000
90	B	102	GLU	-1	-0.854	-0.923	54.359	5.948	5.948	0.000	0.000	0.000	0.000
91	B	103	PRO	0	-0.037	-0.025	53.845	0.117	0.117	0.000	0.000	0.000	0.000
92	B	104	ALA	0	-0.004	0.009	52.010	0.126	0.126	0.000	0.000	0.000	0.000
93	B	105	LEU	0	0.014	0.005	49.813	0.171	0.171	0.000	0.000	0.000	0.000
94	B	106	SER	0	0.019	0.012	49.019	0.126	0.126	0.000	0.000	0.000	0.000
95	B	107	MET	0	-0.059	-0.010	47.844	0.129	0.129	0.000	0.000	0.000	0.000
96	B	108	LEU	0	-0.020	-0.009	43.655	0.183	0.183	0.000	0.000	0.000	0.000
97	B	109	GLN	0	-0.025	-0.026	44.172	0.209	0.209	0.000	0.000	0.000	0.000
98	B	110	LYS	1	0.949	0.984	44.069	-6.659	-6.659	0.000	0.000	0.000	0.000
99	B	111	ALA	0	-0.005	-0.015	42.855	0.173	0.173	0.000	0.000	0.000	0.000
100	B	112	MET	0	-0.028	0.000	39.673	0.270	0.270	0.000	0.000	0.000	0.000
101	B	113	GLU	-1	-0.869	-0.926	39.256	7.367	7.367	0.000	0.000	0.000	0.000
102	B	114	ILE	0	-0.060	-0.028	39.221	0.234	0.234	0.000	0.000	0.000	0.000
103	B	115	ILE	0	-0.024	-0.014	35.596	0.244	0.244	0.000	0.000	0.000	0.000
104	B	116	GLN	0	0.000	0.005	35.162	0.137	0.137	0.000	0.000	0.000	0.000
105	B	117	GLN	0	-0.035	-0.027	34.224	0.175	0.175	0.000	0.000	0.000	0.000
106	B	118	ALA	0	-0.010	-0.001	33.970	0.277	0.277	0.000	0.000	0.000	0.000
107	B	119	PHE	0	0.050	0.005	30.736	0.403	0.403	0.000	0.000	0.000	0.000
108	B	120	ILE	0	-0.006	0.000	29.436	0.472	0.472	0.000	0.000	0.000	0.000
109	B	121	ASN	0	-0.004	-0.001	29.457	0.368	0.368	0.000	0.000	0.000	0.000
110	B	122	VAL	0	0.010	0.008	26.312	0.368	0.368	0.000	0.000	0.000	0.000
111	B	123	ALA	0	0.028	0.010	25.161	0.572	0.572	0.000	0.000	0.000	0.000
112	B	124	LYS	1	0.909	0.956	24.689	-9.840	-9.840	0.000	0.000	0.000	0.000
113	B	125	LYS	1	0.869	0.932	24.700	-12.359	-12.359	0.000	0.000	0.000	0.000
114	B	126	HIS	0	-0.037	-0.021	21.130	1.147	1.147	0.000	0.000	0.000	0.000
115	B	127	PHE	0	0.045	0.008	18.849	1.007	1.007	0.000	0.000	0.000	0.000
116	B	128	GLY	0	0.020	0.023	21.770	-0.052	-0.052	0.000	0.000	0.000	0.000
117	B	129	GLU	-1	-0.919	-0.959	19.596	14.191	14.191	0.000	0.000	0.000	0.000
118	B	130	PHE	0	-0.056	-0.023	15.678	0.508	0.508	0.000	0.000	0.000	0.000
119	B	131	PHE	0	0.062	0.023	20.296	-0.244	-0.244	0.000	0.000	0.000	0.000
120	B	132	ASN	0	0.008	0.001	19.868	-0.965	-0.965	0.000	0.000	0.000	0.000
121	B	133	LEU	0	0.031	0.032	17.596	-0.286	-0.286	0.000	0.000	0.000	0.000
122	B	134	ASN	0	-0.010	-0.012	21.261	-0.404	-0.404	0.000	0.000	0.000	0.000
123	B	135	GLN	0	-0.016	-0.007	24.353	-0.291	-0.291	0.000	0.000	0.000	0.000
124	B	136	THR	0	-0.006	-0.015	22.785	-0.230	-0.230	0.000	0.000	0.000	0.000
125	B	137	VAL	0	0.034	0.036	22.582	-0.418	-0.418	0.000	0.000	0.000	0.000
126	B	138	GLN	0	0.029	0.004	25.474	-0.224	-0.224	0.000	0.000	0.000	0.000
127	B	139	SER	0	-0.062	-0.031	27.801	-0.348	-0.348	0.000	0.000	0.000	0.000
128	B	140	THR	0	0.001	-0.015	26.432	-0.243	-0.243	0.000	0.000	0.000	0.000
129	B	141	ILE	0	-0.010	-0.010	28.097	-0.234	-0.234	0.000	0.000	0.000	0.000
130	B	142	GLU	-1	-0.800	-0.873	30.895	8.182	8.182	0.000	0.000	0.000	0.000
131	B	143	ASP	-1	-0.816	-0.897	31.679	8.957	8.957	0.000	0.000	0.000	0.000
132	B	144	ILE	0	0.002	0.004	29.297	-0.245	-0.245	0.000	0.000	0.000	0.000
133	B	145	LYS	1	0.839	0.917	33.705	-8.496	-8.496	0.000	0.000	0.000	0.000
134	B	146	VAL	0	0.001	0.012	36.280	-0.283	-0.283	0.000	0.000	0.000	0.000
135	B	147	LYS	1	0.815	0.894	33.372	-9.191	-9.191	0.000	0.000	0.000	0.000
136	B	148	HIS	0	-0.042	-0.019	34.962	-0.048	-0.048	0.000	0.000	0.000	0.000
137	B	149	THR	0	0.041	-0.019	38.929	-0.173	-0.173	0.000	0.000	0.000	0.000
138	B	150	ALA	0	0.018	0.020	41.748	-0.201	-0.201	0.000	0.000	0.000	0.000
139	B	151	LYS	1	0.822	0.911	37.694	-8.309	-8.309	0.000	0.000	0.000	0.000
140	B	152	ALA	0	0.010	0.007	42.722	-0.166	-0.166	0.000	0.000	0.000	0.000
141	B	153	GLU	-1	-0.821	-0.904	44.491	6.256	6.256	0.000	0.000	0.000	0.000
142	B	154	ASN	0	-0.079	-0.051	46.339	-0.288	-0.288	0.000	0.000	0.000	0.000
143	B	155	MET	0	0.008	0.003	46.184	-0.166	-0.166	0.000	0.000	0.000	0.000
144	B	156	ILE	0	0.005	0.016	47.854	-0.137	-0.137	0.000	0.000	0.000	0.000
145	B	157	GLN	0	-0.033	-0.039	50.669	-0.255	-0.255	0.000	0.000	0.000	0.000
146	B	158	LEU	0	-0.083	-0.044	50.746	-0.150	-0.150	0.000	0.000	0.000	0.000
147	B	159	GLN	0	-0.008	0.002	52.316	-0.014	-0.014	0.000	0.000	0.000	0.000
148	B	160	PHE	0	0.051	0.015	53.958	-0.119	-0.119	0.000	0.000	0.000	0.000
149	B	161	ARG	1	0.946	0.985	52.649	-5.948	-5.948	0.000	0.000	0.000	0.000
150	B	162	MET	0	-0.005	-0.005	54.105	-0.105	-0.105	0.000	0.000	0.000	0.000
151	B	163	GLU	-1	-0.789	-0.878	57.784	5.407	5.407	0.000	0.000	0.000	0.000
152	B	164	GLN	0	-0.035	-0.031	60.098	-0.173	-0.173	0.000	0.000	0.000	0.000
153	B	165	MET	0	-0.057	-0.024	61.502	-0.134	-0.134	0.000	0.000	0.000	0.000
154	B	166	VAL	0	0.014	-0.003	60.071	-0.082	-0.082	0.000	0.000	0.000	0.000
155	B	167	PHE	0	-0.024	-0.003	63.221	-0.075	-0.075	0.000	0.000	0.000	0.000
156	B	168	LYS	1	0.793	0.905	65.605	-4.849	-4.849	0.000	0.000	0.000	0.000
157	B	180	SER	0	-0.011	-0.018	81.587	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	181	VAL	0	-0.003	0.004	83.280	-0.025	-0.025	0.000	0.000	0.000	0.000
159	B	182	SER	0	-0.020	-0.011	80.311	0.061	0.061	0.000	0.000	0.000	0.000
160	B	183	SER	0	0.046	0.012	81.264	-0.039	-0.039	0.000	0.000	0.000	0.000
161	B	184	PHE	0	0.033	0.012	80.564	0.057	0.057	0.000	0.000	0.000	0.000
162	B	185	THR	0	0.090	0.049	79.550	0.057	0.057	0.000	0.000	0.000	0.000
163	B	186	GLU	-1	-0.901	-0.920	77.544	4.225	4.225	0.000	0.000	0.000	0.000
164	B	187	ILE	0	-0.022	-0.017	75.569	0.075	0.075	0.000	0.000	0.000	0.000
165	B	188	GLY	0	0.042	0.017	74.789	0.073	0.073	0.000	0.000	0.000	0.000
166	B	189	ILE	0	-0.012	0.006	74.264	0.075	0.075	0.000	0.000	0.000	0.000
167	B	190	HIS	0	-0.025	-0.029	71.868	0.142	0.142	0.000	0.000	0.000	0.000
168	B	191	LEU	0	-0.003	0.002	70.280	0.097	0.097	0.000	0.000	0.000	0.000
169	B	192	ASN	0	-0.031	-0.030	69.408	0.130	0.130	0.000	0.000	0.000	0.000
170	B	193	ALA	0	0.004	0.013	68.445	0.079	0.079	0.000	0.000	0.000	0.000
171	B	194	TYR	0	0.078	0.037	63.362	0.096	0.096	0.000	0.000	0.000	0.000
172	B	195	PHE	0	0.015	0.004	64.688	0.114	0.114	0.000	0.000	0.000	0.000
173	B	196	LEU	0	-0.022	0.010	64.120	0.103	0.103	0.000	0.000	0.000	0.000
174	B	197	GLU	-1	-0.936	-0.990	61.994	5.185	5.185	0.000	0.000	0.000	0.000
175	B	198	THR	0	-0.022	-0.027	60.328	0.128	0.128	0.000	0.000	0.000	0.000
176	B	199	SER	0	-0.042	-0.023	59.244	0.113	0.113	0.000	0.000	0.000	0.000
177	B	200	LYS	1	0.933	0.968	58.122	-5.104	-5.104	0.000	0.000	0.000	0.000
178	B	201	ARG	1	0.844	0.920	55.835	-5.277	-5.277	0.000	0.000	0.000	0.000
179	B	202	LEU	0	0.021	0.005	54.564	0.148	0.148	0.000	0.000	0.000	0.000
180	B	203	ALA	0	-0.006	-0.013	53.786	0.113	0.113	0.000	0.000	0.000	0.000
181	B	204	ASN	0	-0.075	-0.033	51.181	0.181	0.181	0.000	0.000	0.000	0.000
182	B	205	GLN	0	0.027	0.005	49.811	0.200	0.200	0.000	0.000	0.000	0.000
183	B	206	ILE	0	-0.003	0.000	49.284	0.119	0.119	0.000	0.000	0.000	0.000
184	B	207	PRO	0	0.003	0.003	47.247	0.144	0.144	0.000	0.000	0.000	0.000
185	B	208	PHE	0	0.019	0.010	45.506	0.170	0.170	0.000	0.000	0.000	0.000
186	B	209	ILE	0	-0.010	0.004	44.336	0.200	0.200	0.000	0.000	0.000	0.000
187	B	210	ILE	0	0.009	0.004	43.088	0.197	0.197	0.000	0.000	0.000	0.000
188	B	211	GLN	0	-0.021	-0.024	41.173	0.069	0.069	0.000	0.000	0.000	0.000
189	B	212	TYR	0	-0.031	-0.023	39.102	0.264	0.264	0.000	0.000	0.000	0.000
190	B	213	PHE	0	0.017	0.002	38.735	0.211	0.211	0.000	0.000	0.000	0.000
191	B	214	MET	0	0.008	0.010	38.020	0.209	0.209	0.000	0.000	0.000	0.000
192	B	215	LEU	0	-0.042	-0.008	35.342	0.172	0.172	0.000	0.000	0.000	0.000
193	B	216	ARG	1	0.787	0.831	31.629	-9.314	-9.314	0.000	0.000	0.000	0.000
194	B	217	GLU	-1	-0.743	-0.851	33.978	8.444	8.444	0.000	0.000	0.000	0.000
195	B	218	ASN	0	-0.069	-0.029	33.433	0.424	0.424	0.000	0.000	0.000	0.000
196	B	219	GLY	0	0.070	0.027	30.686	0.301	0.301	0.000	0.000	0.000	0.000
197	B	220	ASP	-1	-0.837	-0.880	29.251	10.126	10.126	0.000	0.000	0.000	0.000
198	B	221	SER	0	-0.059	-0.049	28.875	0.391	0.391	0.000	0.000	0.000	0.000
199	B	222	LEU	0	0.023	0.017	26.806	0.341	0.341	0.000	0.000	0.000	0.000
200	B	223	GLN	0	-0.037	-0.033	24.873	0.866	0.866	0.000	0.000	0.000	0.000
201	B	224	LYS	1	0.957	0.966	23.836	-9.724	-9.724	0.000	0.000	0.000	0.000
202	B	225	ALA	0	0.010	0.012	24.140	0.360	0.360	0.000	0.000	0.000	0.000
203	B	226	MET	0	-0.020	-0.001	20.503	0.271	0.271	0.000	0.000	0.000	0.000
204	B	227	MET	0	-0.008	-0.008	18.300	0.886	0.886	0.000	0.000	0.000	0.000
205	B	228	GLN	0	-0.058	-0.026	19.772	0.353	0.353	0.000	0.000	0.000	0.000
206	B	229	ILE	0	0.047	0.024	17.840	0.387	0.387	0.000	0.000	0.000	0.000
207	B	230	LEU	0	-0.027	0.003	14.046	0.700	0.700	0.000	0.000	0.000	0.000
208	B	231	GLN	0	-0.050	-0.023	14.876	1.541	1.541	0.000	0.000	0.000	0.000
209	B	232	GLU	-1	-0.810	-0.891	15.755	14.325	14.325	0.000	0.000	0.000	0.000
210	B	233	LYS	1	0.870	0.923	11.255	-18.450	-18.450	0.000	0.000	0.000	0.000
211	B	234	ASN	0	-0.022	-0.009	12.166	0.893	0.893	0.000	0.000	0.000	0.000
212	B	235	ARG	1	0.911	0.961	13.766	-13.929	-13.929	0.000	0.000	0.000	0.000
213	B	236	TYR	0	-0.021	-0.023	9.657	0.199	0.199	0.000	0.000	0.000	0.000
214	B	237	SER	0	0.040	0.005	10.884	0.418	0.418	0.000	0.000	0.000	0.000
215	B	238	TRP	0	-0.011	0.012	12.740	-0.464	-0.464	0.000	0.000	0.000	0.000
216	B	239	LEU	0	-0.025	0.002	15.426	-0.525	-0.525	0.000	0.000	0.000	0.000

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