FMO DATABASE

FMODB ID: 2J1JR

Calculation Name: 2W7U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W7U

Chain ID: A

ChEMBL ID:

UniProt ID: Q2FXC2

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	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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2265550.311962
FMO2-HF: Nuclear repulsion	2189865.251123
FMO2-HF: Total energy	-75685.060839
FMO2-MP2: Total energy	-75910.169763

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:1:GLU)

Summations of interaction energy for fragment #1(A:1: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.
-195.236	-211.614	74.884	-33.314	-25.192	0.173

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.734 / q_NPA : -0.807

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	3	ASN	0	-0.018	-0.008	2.138	-25.087	-18.995	2.979	-4.563	-4.508	0.028
4	A	4	VAL	0	-0.016	0.003	3.615	-1.685	-1.576	0.010	0.100	-0.220	0.000
5	A	5	LYS	1	0.848	0.916	6.709	-40.501	-40.501	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.744	-0.829	9.866	16.114	16.114	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.016	-0.008	11.873	-0.261	-0.261	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.026	-0.027	15.283	-1.394	-1.394	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.777	-0.880	18.520	13.324	13.324	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.002	-0.002	18.666	0.777	0.777	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.000	-0.010	19.659	-0.183	-0.183	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.821	0.905	18.135	-16.605	-16.605	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.806	-0.874	19.584	14.978	14.978	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.005	-0.008	14.574	0.227	0.227	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.048	-0.059	11.697	-1.481	-1.481	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.023	0.020	17.639	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.006	0.004	19.748	-0.535	-0.535	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.002	0.001	16.354	-0.219	-0.219	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.024	-0.019	19.745	-0.647	-0.647	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.015	-0.002	20.889	0.578	0.578	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.065	0.009	22.155	-0.700	-0.700	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.035	0.016	23.097	0.378	0.378	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.009	0.009	22.112	0.088	0.088	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.048	-0.025	18.891	0.386	0.386	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.019	0.006	16.233	0.050	0.050	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.042	0.031	19.025	-0.480	-0.480	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.001	0.001	18.379	0.539	0.539	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.020	0.008	20.967	-0.618	-0.618	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.002	-0.009	22.498	0.593	0.593	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.028	0.006	24.798	-0.162	-0.162	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.874	0.947	28.382	-8.786	-8.786	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.034	-0.014	31.529	0.038	0.038	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.009	-0.016	28.114	-0.222	-0.222	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.002	0.003	23.783	0.410	0.410	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.000	0.005	20.906	-0.417	-0.417	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.001	-0.025	20.707	0.583	0.583	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.006	-0.019	17.939	0.151	0.151	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.856	0.928	21.641	-11.413	-11.413	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.030	0.013	19.480	-0.774	-0.774	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.022	0.017	20.345	-0.375	-0.375	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.035	0.019	23.796	-0.319	-0.319	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.840	0.897	26.861	-10.144	-10.144	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.047	-0.045	25.922	-0.287	-0.287	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.009	-0.018	27.267	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.826	-0.921	29.178	8.565	8.565	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.042	-0.013	31.518	-0.299	-0.299	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.037	-0.015	31.395	-0.215	-0.215	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.790	0.892	34.070	-8.597	-8.597	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.010	0.026	30.343	-0.104	-0.104	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.791	0.855	31.064	-8.747	-8.747	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.001	0.015	26.299	0.279	0.279	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.045	-0.037	25.109	-0.215	-0.215	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.003	0.007	24.415	0.618	0.618	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.013	0.014	21.326	-0.614	-0.614	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.020	-0.003	21.957	-0.338	-0.338	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.032	0.005	19.769	0.818	0.818	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.046	-0.042	19.371	-0.642	-0.642	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.886	0.930	21.078	-14.803	-14.803	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.017	0.018	23.113	-0.359	-0.359	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.884	0.961	24.111	-11.625	-11.625	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.027	0.014	25.668	0.235	0.235	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.032	0.016	26.491	-0.396	-0.396	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.031	0.026	28.150	-0.334	-0.334	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.086	-0.055	29.028	0.807	0.807	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.027	-0.039	29.597	-0.439	-0.439	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.780	-0.845	31.546	8.930	8.930	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.018	0.003	30.473	0.139	0.139	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.793	0.898	33.182	-8.862	-8.862	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.817	-0.897	34.058	8.739	8.739	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.004	-0.004	29.490	0.381	0.381	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.012	0.016	30.711	-0.296	-0.296	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.800	-0.895	28.509	10.363	10.363	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.015	-0.002	26.288	-0.307	-0.307	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.005	-0.013	28.559	0.085	0.085	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.004	0.023	28.042	-0.180	-0.180	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.924	0.952	23.576	-11.844	-11.844	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.808	-0.893	22.079	12.208	12.208	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.795	-0.890	19.827	12.781	12.781	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.021	-0.012	20.900	0.629	0.629	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.011	-0.001	23.323	-0.623	-0.623	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.025	-0.003	25.003	0.545	0.545	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.008	-0.002	27.126	-0.351	-0.351	0.000	0.000	0.000	0.000
83	A	83	HIS	1	0.786	0.873	29.183	-9.328	-9.328	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.026	0.012	30.019	-0.051	-0.051	0.000	0.000	0.000	0.000
85	A	85	HIS	0	0.039	0.022	32.988	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.780	-0.872	33.945	8.943	8.943	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.017	-0.017	35.003	0.159	0.159	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.028	0.005	33.794	-0.208	-0.208	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.033	0.009	35.865	-0.143	-0.143	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.835	-0.874	33.538	9.368	9.368	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.010	0.011	37.430	-0.122	-0.122	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.041	-0.005	32.428	-0.042	-0.042	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.000	-0.014	34.820	0.045	0.045	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.065	0.032	27.663	0.213	0.213	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.013	-0.024	29.989	0.650	0.650	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.858	0.930	31.482	-8.999	-8.999	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.061	-0.029	28.751	0.108	0.108	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.002	0.012	25.086	0.389	0.389	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.016	-0.010	22.124	-0.230	-0.230	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.038	-0.038	24.271	-0.043	-0.043	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.013	0.001	18.319	0.339	0.339	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.821	0.909	20.697	-14.685	-14.685	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.011	-0.001	20.021	0.752	0.752	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.029	0.033	17.525	-0.124	-0.124	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.975	-0.993	19.576	14.180	14.180	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.003	0.000	19.789	-0.430	-0.430	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.037	-0.022	14.445	0.991	0.991	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.861	0.912	14.920	-22.249	-22.249	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.028	0.008	12.719	1.677	1.677	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.919	0.953	9.958	-27.176	-27.176	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.796	-0.868	9.703	25.722	25.722	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.789	0.852	1.710	-128.224	-143.326	33.372	-10.806	-7.464	0.121
113	A	113	ILE	0	-0.050	-0.023	6.237	-5.630	-5.630	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.009	-0.020	5.973	10.571	10.571	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.021	0.000	7.535	-4.414	-4.414	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.035	0.014	9.445	1.213	1.213	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.025	0.012	12.246	-1.309	-1.309	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.048	-0.021	14.632	0.469	0.469	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.032	0.002	11.733	-0.947	-0.947	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.853	0.887	13.905	-17.051	-17.051	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.045	0.040	17.663	-0.350	-0.350	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.057	0.038	19.764	-0.349	-0.349	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.006	-0.009	19.858	-0.183	-0.183	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.011	-0.015	16.410	-0.560	-0.560	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.846	0.920	19.859	-11.850	-11.850	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.014	-0.027	19.909	-0.141	-0.141	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.833	0.923	16.927	-15.659	-15.659	0.000	0.000	0.000	0.000
128	A	128	MET	0	0.002	0.029	14.943	0.654	0.654	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.036	-0.032	10.855	0.053	0.053	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.783	-0.858	7.808	31.028	31.028	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.046	-0.035	5.289	2.818	2.818	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.009	-0.015	1.530	-21.912	-36.418	26.897	-9.303	-3.088	0.068
133	A	133	GLY	0	0.044	0.007	2.838	0.762	4.125	2.475	-2.898	-2.941	0.004
134	A	134	THR	0	-0.065	-0.029	3.501	-3.927	-3.830	0.028	0.378	-0.503	0.001
135	A	135	ILE	0	-0.008	0.012	6.331	-2.813	-2.813	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.051	-0.050	6.464	-1.603	-1.603	0.000	0.000	0.000	0.000
137	A	137	HIS	0	-0.009	-0.015	10.088	-2.423	-2.423	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.019	0.009	13.407	0.607	0.607	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.019	0.004	16.271	-0.827	-0.827	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.038	0.024	19.517	-0.307	-0.307	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.052	-0.068	21.096	0.105	0.105	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.026	0.006	14.272	0.268	0.268	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.022	0.000	13.180	0.341	0.341	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.804	-0.886	8.873	21.490	21.490	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.031	-0.003	6.669	0.640	0.640	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.735	-0.852	2.715	53.283	55.184	0.314	-0.949	-1.266	0.000
147	A	147	ALA	0	0.005	0.027	1.913	-7.324	-9.014	8.440	-3.750	-2.999	-0.037
148	A	148	TYR	0	-0.081	-0.054	3.463	-6.421	-5.761	0.005	-0.141	-0.524	0.000
149	A	149	ALA	0	0.004	0.017	4.762	0.837	0.954	-0.001	-0.011	-0.105	0.000
150	A	150	GLN	0	0.008	0.006	8.442	-2.035	-2.035	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.033	0.017	11.806	0.017	0.017	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.054	0.027	15.344	-0.080	-0.080	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.003	-0.014	11.388	0.165	0.165	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.007	0.016	14.093	0.312	0.312	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.050	0.030	16.605	-0.527	-0.527	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.048	-0.045	12.850	-0.227	-0.227	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.014	0.006	14.477	0.133	0.133	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.003	-0.002	10.108	1.676	1.676	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.009	-0.003	11.459	-1.962	-1.962	0.000	0.000	0.000	0.000
160	A	160	ASN	0	0.049	0.001	10.777	3.339	3.339	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.008	-0.009	11.201	-0.233	-0.233	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.809	0.895	12.115	-18.044	-18.044	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.029	0.012	11.985	-1.106	-1.106	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.787	-0.853	15.047	16.249	16.249	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.036	-0.030	15.584	1.486	1.486	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.002	-0.006	12.682	-1.060	-1.060	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.026	-0.008	15.941	-1.032	-1.032	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.035	0.001	15.365	0.646	0.646	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.002	0.006	10.093	-0.044	-0.044	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.043	-0.019	13.841	-0.873	-0.873	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.030	-0.006	14.096	-0.658	-0.658	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.082	0.038	10.673	1.355	1.355	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.067	-0.025	9.256	-1.363	-1.363	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.037	0.019	11.010	0.512	0.512	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.868	0.937	13.683	-15.371	-15.371	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.759	-0.902	13.002	16.136	16.136	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.883	-0.878	8.887	20.880	20.880	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.025	-0.016	7.755	-0.278	-0.278	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.826	-0.941	2.598	26.960	29.260	0.365	-1.328	-1.336	-0.012
180	A	180	LYS	1	0.819	0.909	4.091	-19.606	-19.325	0.000	-0.043	-0.238	0.000
181	A	181	ASN	0	-0.055	-0.021	5.842	-4.273	-4.273	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.020	0.004	8.629	0.752	0.752	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.048	0.006	12.003	-0.164	-0.164	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.024	-0.012	14.138	-0.494	-0.494	0.000	0.000	0.000	0.000
185	A	185	TYR	0	0.015	0.000	16.207	0.585	0.585	0.000	0.000	0.000	0.000
186	A	186	PHE	0	0.041	0.014	18.051	-0.953	-0.953	0.000	0.000	0.000	0.000
187	A	187	THR	0	0.046	0.021	20.855	-0.116	-0.116	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.041	0.003	23.616	-0.065	-0.065	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.022	0.027	26.788	-0.300	-0.300	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.000	0.001	22.287	-0.204	-0.204	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.842	0.930	21.098	-14.789	-14.789	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.835	-0.916	26.234	9.517	9.517	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.024	0.004	27.067	-0.249	-0.249	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.022	0.013	23.546	-0.219	-0.219	0.000	0.000	0.000	0.000
195	A	195	GLN	0	0.004	-0.013	27.973	-0.150	-0.150	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.039	-0.026	30.166	-0.533	-0.533	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.023	-0.017	30.698	-0.517	-0.517	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.037	0.010	27.789	-0.036	-0.036	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.825	-0.884	31.747	8.482	8.482	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.811	0.894	33.853	-9.274	-9.274	0.000	0.000	0.000	0.000

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