FMO DATABASE

FMODB ID: 4JQNN

Calculation Name: 3R3H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3R3H

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZT85

Base Structure: X-ray

Registration Date: 2023-09-22

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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2661984.159995
FMO2-HF: Nuclear repulsion	2576037.429039
FMO2-HF: Total energy	-85946.730956
FMO2-MP2: Total energy	-86198.628201

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:4:LYS)

Summations of interaction energy for fragment #1(A:4:LYS)

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.
-85.681	-82.982	8.565	-5.883	-5.381	-0.061

Interaction energy analysis for fragmet #1(A:4:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.956 / q_NPA : 0.973

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	6	LEU	0	0.001	-0.002	1.844	-47.561	-45.305	8.560	-5.807	-5.010	-0.061
4	A	7	SER	0	0.010	0.006	3.241	11.347	11.736	0.006	-0.076	-0.319	0.000
5	A	8	LEU	0	0.004	-0.001	5.134	-0.018	0.036	-0.001	0.000	-0.052	0.000
6	A	9	THR	0	0.005	-0.004	7.372	2.065	2.065	0.000	0.000	0.000	0.000
7	A	10	PRO	0	0.047	0.018	9.733	1.082	1.082	0.000	0.000	0.000	0.000
8	A	11	GLU	-1	-0.793	-0.884	11.387	-24.101	-24.101	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.000	0.008	7.418	0.760	0.760	0.000	0.000	0.000	0.000
10	A	13	TYR	0	-0.037	-0.046	11.302	1.113	1.113	0.000	0.000	0.000	0.000
11	A	14	LYS	1	0.862	0.921	13.624	19.835	19.835	0.000	0.000	0.000	0.000
12	A	15	TYR	0	0.015	0.014	12.940	0.522	0.522	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.008	0.006	12.390	0.641	0.641	0.000	0.000	0.000	0.000
14	A	17	LEU	0	-0.013	-0.001	15.264	1.082	1.082	0.000	0.000	0.000	0.000
15	A	18	ASP	-1	-0.947	-0.962	18.567	-14.446	-14.446	0.000	0.000	0.000	0.000
16	A	19	ILE	0	-0.033	-0.007	15.316	0.689	0.689	0.000	0.000	0.000	0.000
17	A	20	SER	0	-0.094	-0.066	18.479	0.354	0.354	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.049	0.005	20.778	0.659	0.659	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.914	0.940	22.731	12.543	12.543	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.731	-0.810	26.330	-11.688	-11.688	0.000	0.000	0.000	0.000
21	A	24	HIS	0	0.081	0.041	28.005	0.119	0.119	0.000	0.000	0.000	0.000
22	A	25	PRO	0	0.022	0.000	31.644	-0.149	-0.149	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.076	0.041	33.632	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.057	-0.019	29.248	0.024	0.024	0.000	0.000	0.000	0.000
25	A	28	ALA	0	0.026	0.018	29.387	-0.144	-0.144	0.000	0.000	0.000	0.000
26	A	29	ALA	0	-0.057	-0.028	30.376	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.010	0.001	31.794	0.005	0.005	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.850	0.901	25.345	12.359	12.359	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.962	0.985	29.898	9.627	9.627	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.875	-0.925	30.852	-8.684	-8.684	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.025	-0.032	31.412	0.161	0.161	0.000	0.000	0.000	0.000
32	A	35	SER	0	-0.029	-0.018	27.916	-0.252	-0.252	0.000	0.000	0.000	0.000
33	A	36	THR	0	-0.041	-0.016	28.457	-0.281	-0.281	0.000	0.000	0.000	0.000
34	A	37	MET	0	-0.038	0.009	31.051	0.229	0.229	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.843	-0.933	29.329	-11.118	-11.118	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.010	-0.011	29.357	-0.291	-0.291	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.036	-0.016	27.104	-0.187	-0.187	0.000	0.000	0.000	0.000
38	A	41	ASN	0	-0.044	-0.022	24.766	-0.899	-0.899	0.000	0.000	0.000	0.000
39	A	42	MET	0	-0.068	-0.016	24.838	-0.527	-0.527	0.000	0.000	0.000	0.000
40	A	43	GLN	0	0.021	0.001	25.782	0.565	0.565	0.000	0.000	0.000	0.000
41	A	44	VAL	0	0.004	0.010	23.131	-0.517	-0.517	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.038	0.023	19.946	0.256	0.256	0.000	0.000	0.000	0.000
43	A	46	PRO	0	0.034	0.004	21.192	0.136	0.136	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.765	-0.872	17.323	-17.141	-17.141	0.000	0.000	0.000	0.000
45	A	48	GLN	0	0.031	0.006	17.625	-0.094	-0.094	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.016	0.018	21.265	0.550	0.550	0.000	0.000	0.000	0.000
47	A	50	GLN	0	-0.012	-0.018	22.870	0.733	0.733	0.000	0.000	0.000	0.000
48	A	51	PHE	0	-0.013	-0.008	20.225	0.271	0.271	0.000	0.000	0.000	0.000
49	A	52	MET	0	0.039	0.018	22.855	0.468	0.468	0.000	0.000	0.000	0.000
50	A	53	GLN	0	-0.050	-0.026	25.806	0.267	0.267	0.000	0.000	0.000	0.000
51	A	54	MET	0	-0.035	-0.012	24.180	0.573	0.573	0.000	0.000	0.000	0.000
52	A	55	LEU	0	0.018	0.015	23.120	0.352	0.352	0.000	0.000	0.000	0.000
53	A	56	ILE	0	0.025	0.034	27.009	0.415	0.415	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.899	0.942	27.273	11.629	11.629	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.026	-0.016	24.951	0.348	0.348	0.000	0.000	0.000	0.000
56	A	59	THR	0	-0.043	-0.025	29.356	0.227	0.227	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.815	0.901	30.982	10.002	10.002	0.000	0.000	0.000	0.000
58	A	61	ALA	0	-0.003	0.010	33.828	0.315	0.315	0.000	0.000	0.000	0.000
59	A	62	LYS	1	0.827	0.916	35.691	8.369	8.369	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.886	0.960	38.102	7.766	7.766	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.022	-0.011	32.993	-0.195	-0.195	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.002	0.004	34.459	0.270	0.270	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.767	-0.838	31.366	-10.548	-10.548	0.000	0.000	0.000	0.000
64	A	67	LEU	0	0.004	-0.001	32.151	0.397	0.397	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.028	0.010	31.284	-0.431	-0.431	0.000	0.000	0.000	0.000
66	A	69	THR	0	0.015	0.021	30.847	0.357	0.357	0.000	0.000	0.000	0.000
67	A	70	PHE	0	0.006	0.010	29.822	-0.304	-0.304	0.000	0.000	0.000	0.000
68	A	71	THR	0	0.044	0.013	31.132	0.219	0.219	0.000	0.000	0.000	0.000
69	A	72	GLY	0	0.013	-0.010	33.642	0.224	0.224	0.000	0.000	0.000	0.000
70	A	73	TYR	0	-0.041	-0.044	25.903	0.048	0.048	0.000	0.000	0.000	0.000
71	A	74	SER	0	0.028	-0.020	28.726	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.052	0.036	30.211	0.036	0.036	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.013	0.001	33.281	0.163	0.163	0.000	0.000	0.000	0.000
74	A	77	ALA	0	0.025	0.020	28.918	0.087	0.087	0.000	0.000	0.000	0.000
75	A	78	MET	0	0.015	0.002	29.184	0.081	0.081	0.000	0.000	0.000	0.000
76	A	79	SER	0	-0.009	-0.017	32.233	0.212	0.212	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.029	-0.021	32.901	0.175	0.175	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.076	-0.024	30.872	-0.123	-0.123	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.030	0.004	32.870	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	83	PRO	0	0.000	-0.001	36.135	0.034	0.034	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.913	-0.961	39.137	-7.795	-7.795	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.891	-0.952	42.299	-7.610	-7.610	0.000	0.000	0.000	0.000
83	A	86	GLY	0	-0.035	-0.002	39.721	0.035	0.035	0.000	0.000	0.000	0.000
84	A	87	GLN	0	-0.020	-0.024	40.073	0.052	0.052	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.013	-0.013	34.645	-0.185	-0.185	0.000	0.000	0.000	0.000
86	A	89	ILE	0	-0.062	-0.022	37.641	0.242	0.242	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.050	-0.052	34.722	-0.166	-0.166	0.000	0.000	0.000	0.000
88	A	91	CYS	0	-0.035	-0.028	36.103	0.367	0.367	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.798	-0.905	35.918	-9.295	-9.295	0.000	0.000	0.000	0.000
90	A	93	ILE	0	-0.013	-0.023	34.070	0.270	0.270	0.000	0.000	0.000	0.000
91	A	94	ASN	0	-0.022	-0.017	35.584	0.133	0.133	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-1.002	-0.983	37.476	-7.632	-7.632	0.000	0.000	0.000	0.000
93	A	96	GLY	0	0.011	0.010	38.934	0.171	0.171	0.000	0.000	0.000	0.000
94	A	97	TRP	0	-0.049	-0.034	37.853	0.124	0.124	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.051	0.022	37.322	-0.214	-0.214	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.791	0.874	36.323	8.895	8.895	0.000	0.000	0.000	0.000
97	A	100	HIS	0	0.007	0.009	38.635	-0.227	-0.227	0.000	0.000	0.000	0.000
98	A	101	ALA	0	0.054	0.031	36.906	0.024	0.024	0.000	0.000	0.000	0.000
99	A	102	HIS	0	0.037	-0.001	38.659	-0.079	-0.079	0.000	0.000	0.000	0.000
100	A	103	PRO	0	-0.037	-0.014	40.565	0.114	0.114	0.000	0.000	0.000	0.000
101	A	104	TYR	0	0.090	0.046	36.485	0.062	0.062	0.000	0.000	0.000	0.000
102	A	105	TRP	0	-0.015	-0.010	36.016	0.082	0.082	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.957	0.994	39.539	7.178	7.178	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.951	-0.985	37.651	-8.535	-8.535	0.000	0.000	0.000	0.000
105	A	108	ALA	0	-0.029	-0.023	37.154	0.025	0.025	0.000	0.000	0.000	0.000
106	A	109	LYS	1	0.876	0.961	39.071	7.353	7.353	0.000	0.000	0.000	0.000
107	A	110	GLN	0	0.048	0.006	37.346	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	111	GLU	-1	-0.851	-0.942	40.663	-7.469	-7.469	0.000	0.000	0.000	0.000
109	A	112	HIS	0	-0.071	-0.038	42.527	0.108	0.108	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.815	0.926	38.098	8.504	8.504	0.000	0.000	0.000	0.000
111	A	114	ILE	0	-0.021	-0.004	37.598	-0.167	-0.167	0.000	0.000	0.000	0.000
112	A	115	LYS	1	0.914	0.963	40.344	7.299	7.299	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.002	-0.005	39.270	-0.119	-0.119	0.000	0.000	0.000	0.000
114	A	117	ARG	1	0.838	0.909	40.429	7.602	7.602	0.000	0.000	0.000	0.000
115	A	118	LEU	0	0.012	0.008	40.248	-0.183	-0.183	0.000	0.000	0.000	0.000
116	A	119	GLY	0	0.043	0.034	40.851	0.218	0.218	0.000	0.000	0.000	0.000
117	A	120	PRO	0	0.032	0.002	40.085	-0.219	-0.219	0.000	0.000	0.000	0.000
118	A	121	ALA	0	0.066	0.027	36.837	0.129	0.129	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.004	0.011	38.424	0.037	0.037	0.000	0.000	0.000	0.000
120	A	123	ASP	-1	-0.838	-0.918	40.054	-7.310	-7.310	0.000	0.000	0.000	0.000
121	A	124	THR	0	-0.012	-0.013	40.668	0.191	0.191	0.000	0.000	0.000	0.000
122	A	125	LEU	0	-0.005	-0.004	36.075	0.074	0.074	0.000	0.000	0.000	0.000
123	A	126	HIS	0	-0.023	-0.019	40.795	0.097	0.097	0.000	0.000	0.000	0.000
124	A	127	SER	0	-0.063	-0.031	43.723	0.098	0.098	0.000	0.000	0.000	0.000
125	A	128	LEU	0	-0.016	-0.021	40.533	0.089	0.089	0.000	0.000	0.000	0.000
126	A	129	LEU	0	-0.012	0.007	40.561	0.024	0.024	0.000	0.000	0.000	0.000
127	A	130	ASN	0	-0.052	-0.017	43.992	0.075	0.075	0.000	0.000	0.000	0.000
128	A	131	GLU	-1	-0.888	-0.938	47.325	-6.499	-6.499	0.000	0.000	0.000	0.000
129	A	132	GLY	0	-0.042	-0.015	45.634	0.077	0.077	0.000	0.000	0.000	0.000
130	A	133	GLY	0	-0.012	0.011	45.346	-0.031	-0.031	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.863	-0.952	40.922	-7.674	-7.674	0.000	0.000	0.000	0.000
132	A	135	HIS	0	-0.073	-0.046	38.045	-0.043	-0.043	0.000	0.000	0.000	0.000
133	A	136	GLN	0	-0.033	-0.013	39.113	0.158	0.158	0.000	0.000	0.000	0.000
134	A	137	PHE	0	-0.013	-0.009	35.830	0.045	0.045	0.000	0.000	0.000	0.000
135	A	138	ASP	-1	-0.746	-0.854	34.479	-8.806	-8.806	0.000	0.000	0.000	0.000
136	A	139	PHE	0	-0.005	-0.014	26.825	-0.333	-0.333	0.000	0.000	0.000	0.000
137	A	140	ILE	0	0.020	0.018	30.615	0.307	0.307	0.000	0.000	0.000	0.000
138	A	141	PHE	0	0.017	0.003	24.834	-0.346	-0.346	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.031	-0.024	28.164	0.444	0.444	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.802	-0.908	26.667	-12.712	-12.712	0.000	0.000	0.000	0.000
141	A	144	ALA	0	-0.019	0.003	28.296	0.173	0.173	0.000	0.000	0.000	0.000
142	A	145	ASP	-1	-0.729	-0.836	30.279	-9.580	-9.580	0.000	0.000	0.000	0.000
143	A	146	LYS	1	0.850	0.924	26.311	12.010	12.010	0.000	0.000	0.000	0.000
144	A	147	THR	0	-0.063	-0.053	30.116	-0.079	-0.079	0.000	0.000	0.000	0.000
145	A	148	ASN	0	-0.030	-0.021	33.284	0.387	0.387	0.000	0.000	0.000	0.000
146	A	149	TYR	0	-0.010	-0.015	25.844	0.298	0.298	0.000	0.000	0.000	0.000
147	A	150	LEU	0	-0.010	-0.001	30.059	-0.060	-0.060	0.000	0.000	0.000	0.000
148	A	151	ASN	0	0.015	0.007	32.156	-0.050	-0.050	0.000	0.000	0.000	0.000
149	A	152	TYR	0	-0.019	-0.047	32.293	0.236	0.236	0.000	0.000	0.000	0.000
150	A	153	TYR	0	-0.035	-0.026	27.327	-0.134	-0.134	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.769	-0.860	31.628	-8.914	-8.914	0.000	0.000	0.000	0.000
152	A	155	LEU	0	-0.079	-0.025	34.728	0.252	0.252	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.041	0.015	32.080	0.139	0.139	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.021	-0.022	30.068	0.050	0.050	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.828	0.938	33.715	8.089	8.089	0.000	0.000	0.000	0.000
156	A	159	LEU	0	0.021	0.008	36.519	0.104	0.104	0.000	0.000	0.000	0.000
157	A	160	VAL	0	-0.024	0.006	31.689	0.045	0.045	0.000	0.000	0.000	0.000
158	A	161	THR	0	-0.013	-0.027	35.073	0.251	0.251	0.000	0.000	0.000	0.000
159	A	162	PRO	0	0.014	-0.003	34.254	-0.276	-0.276	0.000	0.000	0.000	0.000
160	A	163	LYS	1	0.913	0.956	32.489	8.553	8.553	0.000	0.000	0.000	0.000
161	A	164	GLY	0	0.026	0.016	31.737	-0.180	-0.180	0.000	0.000	0.000	0.000
162	A	165	LEU	0	-0.062	-0.031	24.865	-0.184	-0.184	0.000	0.000	0.000	0.000
163	A	166	ILE	0	0.021	0.009	27.795	0.206	0.206	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.007	-0.008	24.938	-0.474	-0.474	0.000	0.000	0.000	0.000
165	A	168	ILE	0	-0.033	-0.016	24.199	0.470	0.470	0.000	0.000	0.000	0.000
166	A	169	ASP	-1	-0.767	-0.894	21.101	-15.954	-15.954	0.000	0.000	0.000	0.000
167	A	170	ASN	0	-0.029	-0.043	21.380	1.097	1.097	0.000	0.000	0.000	0.000
168	A	171	ILE	0	-0.057	-0.019	19.036	0.251	0.251	0.000	0.000	0.000	0.000
169	A	172	PHE	0	-0.024	-0.034	14.201	-0.245	-0.245	0.000	0.000	0.000	0.000
170	A	173	TRP	0	-0.006	0.002	18.813	-0.065	-0.065	0.000	0.000	0.000	0.000
171	A	174	ASP	-1	-0.881	-0.946	18.160	-16.426	-16.426	0.000	0.000	0.000	0.000
172	A	175	GLY	0	-0.017	0.004	17.374	-0.354	-0.354	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.800	0.867	18.028	13.750	13.750	0.000	0.000	0.000	0.000
174	A	177	VAL	0	-0.045	-0.028	18.760	0.739	0.739	0.000	0.000	0.000	0.000
175	A	178	ILE	0	-0.050	-0.032	15.805	0.396	0.396	0.000	0.000	0.000	0.000
176	A	179	ASP	-1	-0.767	-0.861	19.191	-13.246	-13.246	0.000	0.000	0.000	0.000
177	A	180	PRO	0	-0.042	-0.032	21.148	0.555	0.555	0.000	0.000	0.000	0.000
178	A	181	ASN	0	-0.066	-0.040	23.825	0.927	0.927	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.810	-0.867	25.247	-11.361	-11.361	0.000	0.000	0.000	0.000
180	A	183	THR	0	0.006	-0.007	27.056	0.078	0.078	0.000	0.000	0.000	0.000
181	A	184	SER	0	-0.056	-0.030	28.871	0.376	0.376	0.000	0.000	0.000	0.000
182	A	185	GLY	0	0.014	-0.020	29.920	-0.219	-0.219	0.000	0.000	0.000	0.000
183	A	186	GLN	0	0.033	0.013	28.777	-0.229	-0.229	0.000	0.000	0.000	0.000
184	A	187	THR	0	0.055	0.039	24.915	-0.307	-0.307	0.000	0.000	0.000	0.000
185	A	188	ARG	1	0.933	0.978	26.230	9.216	9.216	0.000	0.000	0.000	0.000
186	A	189	GLU	-1	-0.768	-0.875	28.649	-9.586	-9.586	0.000	0.000	0.000	0.000
187	A	190	ILE	0	0.031	0.040	23.114	0.045	0.045	0.000	0.000	0.000	0.000
188	A	191	LYS	1	0.824	0.928	23.369	12.386	12.386	0.000	0.000	0.000	0.000
189	A	192	LYS	1	0.745	0.861	25.047	9.435	9.435	0.000	0.000	0.000	0.000
190	A	193	LEU	0	0.039	0.020	25.882	0.058	0.058	0.000	0.000	0.000	0.000
191	A	194	ASN	0	-0.001	-0.017	20.649	0.244	0.244	0.000	0.000	0.000	0.000
192	A	195	GLN	0	-0.015	-0.002	22.984	-0.154	-0.154	0.000	0.000	0.000	0.000
193	A	196	VAL	0	-0.001	-0.001	24.985	0.225	0.225	0.000	0.000	0.000	0.000
194	A	197	ILE	0	0.040	0.017	22.668	0.123	0.123	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.842	0.931	21.262	12.044	12.044	0.000	0.000	0.000	0.000
196	A	199	ASN	0	-0.076	-0.045	22.986	-0.100	-0.100	0.000	0.000	0.000	0.000
197	A	200	ASP	-1	-0.746	-0.817	26.167	-9.433	-9.433	0.000	0.000	0.000	0.000
198	A	201	SER	0	-0.015	-0.015	27.493	-0.161	-0.161	0.000	0.000	0.000	0.000
199	A	202	ARG	1	0.728	0.804	29.333	9.370	9.370	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.017	-0.005	26.395	0.142	0.142	0.000	0.000	0.000	0.000
201	A	204	PHE	0	0.005	0.014	24.485	-0.198	-0.198	0.000	0.000	0.000	0.000
202	A	205	VAL	0	0.012	-0.006	20.313	-0.045	-0.045	0.000	0.000	0.000	0.000
203	A	206	SER	0	-0.045	-0.014	18.000	-0.479	-0.479	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.004	-0.006	15.468	0.426	0.426	0.000	0.000	0.000	0.000
205	A	208	LEU	0	-0.001	0.008	14.768	-1.217	-1.217	0.000	0.000	0.000	0.000
206	A	209	ALA	0	-0.018	-0.014	11.619	0.713	0.713	0.000	0.000	0.000	0.000
207	A	210	ILE	0	-0.037	-0.021	12.365	-1.902	-1.902	0.000	0.000	0.000	0.000
208	A	211	ALA	0	0.032	0.027	14.683	0.196	0.196	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.749	-0.840	15.928	-17.291	-17.291	0.000	0.000	0.000	0.000
210	A	213	GLY	0	-0.012	-0.012	16.792	0.507	0.507	0.000	0.000	0.000	0.000
211	A	214	MET	0	0.006	0.002	17.760	0.995	0.995	0.000	0.000	0.000	0.000
212	A	215	PHE	0	0.013	-0.003	19.070	-0.590	-0.590	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.033	-0.015	20.568	0.424	0.424	0.000	0.000	0.000	0.000
214	A	217	VAL	0	0.011	-0.004	22.435	-0.233	-0.233	0.000	0.000	0.000	0.000
215	A	218	GLN	0	-0.027	-0.016	25.200	0.080	0.080	0.000	0.000	0.000	0.000
216	A	219	PRO	0	0.018	0.025	28.141	-0.125	-0.125	0.000	0.000	0.000	0.000
217	A	220	ILE	0	-0.055	-0.017	28.583	0.131	0.131	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LYS)