FMO DATABASE

FMODB ID: MNGJZ

Calculation Name: 4HYN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HYN

Chain ID: A

ChEMBL ID:

UniProt ID: G4FDE4

Base Structure: X-ray

Registration Date: 2023-09-24

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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2208998.516587
FMO2-HF: Nuclear repulsion	2129895.779272
FMO2-HF: Total energy	-79102.737315
FMO2-MP2: Total energy	-79326.975568

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:ALA)

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

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.
-3.676	-2.301	-0.001	-0.58	-0.793	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.078 / q_NPA : -0.060

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	24	VAL	0	-0.033	-0.035	3.758	0.250	1.468	-0.003	-0.551	-0.664	0.001
4	A	25	LEU	0	-0.007	0.003	5.738	0.591	0.591	0.000	0.000	0.000	0.000
5	A	26	THR	0	-0.043	-0.043	9.096	0.228	0.228	0.000	0.000	0.000	0.000
6	A	27	PRO	0	-0.009	-0.031	10.819	-0.041	-0.041	0.000	0.000	0.000	0.000
7	A	28	GLU	-1	-0.833	-0.888	13.887	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	29	GLU	-1	-0.824	-0.887	11.448	-0.524	-0.524	0.000	0.000	0.000	0.000
9	A	30	LYS	1	0.785	0.871	8.970	0.408	0.408	0.000	0.000	0.000	0.000
10	A	31	ASP	-1	-0.878	-0.939	15.446	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	32	MET	0	-0.035	0.010	17.140	0.006	0.006	0.000	0.000	0.000	0.000
12	A	33	ILE	0	-0.038	-0.023	16.302	0.004	0.004	0.000	0.000	0.000	0.000
13	A	34	GLY	0	0.058	0.027	19.297	0.009	0.009	0.000	0.000	0.000	0.000
14	A	35	GLU	-1	-0.951	-0.967	21.485	-0.062	-0.062	0.000	0.000	0.000	0.000
15	A	36	ILE	0	-0.030	-0.026	21.780	0.007	0.007	0.000	0.000	0.000	0.000
16	A	37	GLY	0	0.007	0.014	23.259	0.002	0.002	0.000	0.000	0.000	0.000
17	A	38	ASN	0	-0.022	-0.043	24.377	0.012	0.012	0.000	0.000	0.000	0.000
18	A	39	ILE	0	-0.044	-0.006	27.287	0.007	0.007	0.000	0.000	0.000	0.000
19	A	40	ALA	0	0.015	0.008	26.595	0.004	0.004	0.000	0.000	0.000	0.000
20	A	41	MET	0	0.006	-0.002	26.639	0.002	0.002	0.000	0.000	0.000	0.000
21	A	42	GLY	0	0.063	0.038	28.724	0.007	0.007	0.000	0.000	0.000	0.000
22	A	43	SER	0	-0.021	-0.012	31.380	0.009	0.009	0.000	0.000	0.000	0.000
23	A	44	ALA	0	-0.023	-0.018	31.042	0.004	0.004	0.000	0.000	0.000	0.000
24	A	45	ALA	0	0.024	0.011	32.518	0.003	0.003	0.000	0.000	0.000	0.000
25	A	46	THR	0	-0.001	-0.003	34.235	0.007	0.007	0.000	0.000	0.000	0.000
26	A	47	THR	0	-0.013	-0.007	36.643	0.003	0.003	0.000	0.000	0.000	0.000
27	A	48	LEU	0	0.002	-0.001	35.469	0.003	0.003	0.000	0.000	0.000	0.000
28	A	49	SER	0	-0.034	-0.042	37.886	0.004	0.004	0.000	0.000	0.000	0.000
29	A	50	MET	0	-0.051	-0.020	39.885	0.004	0.004	0.000	0.000	0.000	0.000
30	A	51	ILE	0	-0.066	-0.023	39.419	0.002	0.002	0.000	0.000	0.000	0.000
31	A	52	LEU	0	-0.035	-0.008	39.385	0.002	0.002	0.000	0.000	0.000	0.000
32	A	53	GLY	0	-0.021	-0.014	43.193	0.001	0.001	0.000	0.000	0.000	0.000
33	A	54	ARG	1	0.846	0.926	41.506	0.036	0.036	0.000	0.000	0.000	0.000
34	A	55	ASP	-1	-0.874	-0.904	40.055	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	56	ILE	0	-0.069	-0.054	34.404	0.000	0.000	0.000	0.000	0.000	0.000
36	A	57	HIS	0	-0.013	0.012	31.772	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	58	ILE	0	-0.013	-0.020	27.948	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	59	THR	0	-0.022	0.003	26.324	0.006	0.006	0.000	0.000	0.000	0.000
39	A	60	VAL	0	0.007	0.004	21.144	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	61	PRO	0	-0.064	-0.017	22.475	0.003	0.003	0.000	0.000	0.000	0.000
41	A	62	THR	0	-0.011	-0.023	16.617	0.018	0.018	0.000	0.000	0.000	0.000
42	A	63	VAL	0	0.016	0.009	14.547	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	64	ARG	1	0.740	0.850	11.133	0.263	0.263	0.000	0.000	0.000	0.000
44	A	65	GLU	-1	-0.767	-0.853	6.871	-1.702	-1.702	0.000	0.000	0.000	0.000
45	A	66	GLU	-1	-0.822	-0.889	8.225	-0.346	-0.346	0.000	0.000	0.000	0.000
46	A	67	LYS	1	0.928	0.958	3.651	0.878	1.035	0.002	-0.029	-0.129	0.000
47	A	68	MET	0	0.023	0.012	8.086	0.201	0.201	0.000	0.000	0.000	0.000
48	A	69	LYS	1	0.758	0.848	8.463	0.426	0.426	0.000	0.000	0.000	0.000
49	A	70	ASN	0	-0.079	-0.046	8.593	0.118	0.118	0.000	0.000	0.000	0.000
50	A	71	VAL	0	0.055	0.044	12.321	0.048	0.048	0.000	0.000	0.000	0.000
51	A	72	LYS	1	0.813	0.889	14.488	0.171	0.171	0.000	0.000	0.000	0.000
52	A	73	SER	0	-0.044	-0.030	14.716	0.022	0.022	0.000	0.000	0.000	0.000
53	A	74	ASP	-1	-0.834	-0.899	14.158	-0.188	-0.188	0.000	0.000	0.000	0.000
54	A	75	PHE	0	-0.068	-0.027	17.241	0.017	0.017	0.000	0.000	0.000	0.000
55	A	76	SER	0	0.019	0.004	20.856	0.003	0.003	0.000	0.000	0.000	0.000
56	A	77	GLY	0	-0.003	0.002	23.903	0.000	0.000	0.000	0.000	0.000	0.000
57	A	78	GLU	-1	-0.899	-0.942	26.626	-0.078	-0.078	0.000	0.000	0.000	0.000
58	A	79	GLN	0	-0.039	-0.038	24.323	0.000	0.000	0.000	0.000	0.000	0.000
59	A	80	VAL	0	0.000	0.003	28.099	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	81	VAL	0	-0.025	-0.011	23.749	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	82	VAL	0	0.019	0.001	26.402	0.006	0.006	0.000	0.000	0.000	0.000
62	A	83	SER	0	-0.024	-0.012	24.808	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	84	VAL	0	0.002	0.005	25.427	0.015	0.015	0.000	0.000	0.000	0.000
64	A	85	GLU	-1	-0.931	-0.977	23.705	-0.250	-0.250	0.000	0.000	0.000	0.000
65	A	86	TYR	0	-0.037	-0.024	22.401	0.022	0.022	0.000	0.000	0.000	0.000
66	A	87	THR	0	0.001	-0.041	25.533	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	88	GLU	-1	-0.853	-0.901	27.794	-0.125	-0.125	0.000	0.000	0.000	0.000
68	A	89	GLY	0	0.062	0.049	26.580	0.008	0.008	0.000	0.000	0.000	0.000
69	A	90	LEU	0	-0.051	-0.038	21.037	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	91	GLU	-1	-0.945	-0.967	21.932	-0.210	-0.210	0.000	0.000	0.000	0.000
71	A	92	GLY	0	0.006	0.001	20.163	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	93	LEU	0	0.009	0.023	20.085	0.026	0.026	0.000	0.000	0.000	0.000
73	A	94	ASN	0	-0.019	-0.016	20.025	-0.046	-0.046	0.000	0.000	0.000	0.000
74	A	95	VAL	0	-0.020	-0.012	20.716	0.026	0.026	0.000	0.000	0.000	0.000
75	A	96	LEU	0	0.027	0.015	21.815	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	97	VAL	0	-0.038	-0.020	21.078	0.005	0.005	0.000	0.000	0.000	0.000
77	A	98	LEU	0	0.046	0.013	24.219	0.006	0.006	0.000	0.000	0.000	0.000
78	A	99	ASP	-1	-0.811	-0.912	27.408	-0.066	-0.066	0.000	0.000	0.000	0.000
79	A	100	LYS	1	0.876	0.917	28.839	0.066	0.066	0.000	0.000	0.000	0.000
80	A	101	LYS	1	0.854	0.903	32.163	0.045	0.045	0.000	0.000	0.000	0.000
81	A	102	LEU	0	0.021	0.026	29.248	0.003	0.003	0.000	0.000	0.000	0.000
82	A	103	VAL	0	-0.014	-0.014	31.282	0.001	0.001	0.000	0.000	0.000	0.000
83	A	104	ALA	0	-0.010	-0.009	33.843	0.002	0.002	0.000	0.000	0.000	0.000
84	A	105	VAL	0	-0.011	0.008	35.815	0.002	0.002	0.000	0.000	0.000	0.000
85	A	106	ILE	0	0.018	0.001	32.768	0.002	0.002	0.000	0.000	0.000	0.000
86	A	107	ALA	0	-0.017	-0.007	37.164	0.001	0.001	0.000	0.000	0.000	0.000
87	A	108	ASP	-1	-0.869	-0.948	39.318	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	109	LEU	0	-0.007	-0.001	38.981	0.002	0.002	0.000	0.000	0.000	0.000
89	A	110	MET	0	-0.056	-0.022	39.095	0.000	0.000	0.000	0.000	0.000	0.000
90	A	111	MET	0	-0.089	-0.040	42.177	0.000	0.000	0.000	0.000	0.000	0.000
91	A	112	GLY	0	-0.057	-0.019	45.082	0.002	0.002	0.000	0.000	0.000	0.000
92	A	113	GLY	0	-0.025	0.005	45.608	0.002	0.002	0.000	0.000	0.000	0.000
93	A	114	SER	0	-0.108	-0.093	45.159	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	115	GLY	0	0.062	0.027	41.095	0.000	0.000	0.000	0.000	0.000	0.000
95	A	116	GLU	-1	-0.923	-0.947	40.215	-0.029	-0.029	0.000	0.000	0.000	0.000
96	A	117	VAL	0	-0.008	0.013	39.964	0.002	0.002	0.000	0.000	0.000	0.000
97	A	118	GLU	-1	-0.964	-0.992	40.213	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	119	THR	0	-0.085	-0.069	39.456	0.001	0.001	0.000	0.000	0.000	0.000
99	A	120	GLU	-1	-0.827	-0.893	33.571	-0.051	-0.051	0.000	0.000	0.000	0.000
100	A	121	GLU	-1	-0.897	-0.930	36.558	-0.046	-0.046	0.000	0.000	0.000	0.000
101	A	122	LEU	0	-0.027	0.003	33.879	0.000	0.000	0.000	0.000	0.000	0.000
102	A	123	ASP	-1	-0.812	-0.911	38.661	-0.051	-0.051	0.000	0.000	0.000	0.000
103	A	124	GLU	-1	-0.876	-0.957	38.713	-0.071	-0.071	0.000	0.000	0.000	0.000
104	A	125	ILE	0	-0.044	-0.018	40.813	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	126	LYS	1	0.873	0.923	39.189	0.046	0.046	0.000	0.000	0.000	0.000
106	A	127	LEU	0	0.007	-0.009	34.802	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	128	SER	0	-0.027	-0.004	36.986	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	129	ALA	0	-0.021	-0.005	39.547	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	130	VAL	0	0.004	0.001	33.517	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	131	GLY	0	0.016	0.010	34.733	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	132	GLU	-1	-0.838	-0.909	35.816	-0.075	-0.075	0.000	0.000	0.000	0.000
112	A	133	ALA	0	0.015	0.007	35.817	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	134	MET	0	-0.045	-0.032	30.438	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	135	ASN	0	-0.071	-0.031	32.880	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	136	GLN	0	-0.005	-0.015	34.928	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	137	MET	0	-0.056	-0.010	31.787	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	138	MET	0	0.022	-0.006	26.779	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	139	GLY	0	0.039	0.033	30.654	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	140	SER	0	0.005	0.009	33.331	0.000	0.000	0.000	0.000	0.000	0.000
120	A	141	ALA	0	-0.004	0.011	28.027	0.000	0.000	0.000	0.000	0.000	0.000
121	A	142	ALA	0	0.035	0.019	28.569	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	143	THR	0	-0.020	-0.012	29.605	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	144	SER	0	-0.007	-0.001	30.464	0.002	0.002	0.000	0.000	0.000	0.000
124	A	145	LEU	0	0.015	-0.003	23.881	0.001	0.001	0.000	0.000	0.000	0.000
125	A	146	SER	0	-0.021	-0.024	27.914	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	147	GLU	-1	-0.958	-0.978	29.827	-0.078	-0.078	0.000	0.000	0.000	0.000
127	A	148	LEU	0	-0.049	-0.011	25.785	0.003	0.003	0.000	0.000	0.000	0.000
128	A	149	LEU	0	0.017	-0.003	23.136	0.003	0.003	0.000	0.000	0.000	0.000
129	A	150	GLY	0	-0.095	-0.030	27.012	0.000	0.000	0.000	0.000	0.000	0.000
130	A	151	ILE	0	-0.053	-0.025	26.099	0.001	0.001	0.000	0.000	0.000	0.000
131	A	152	THR	0	-0.010	-0.009	29.607	0.001	0.001	0.000	0.000	0.000	0.000
132	A	153	ILE	0	-0.006	0.012	25.937	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	154	ASN	0	-0.066	-0.032	29.272	0.013	0.013	0.000	0.000	0.000	0.000
134	A	155	ILE	0	0.009	0.000	27.916	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	156	SER	0	-0.030	0.004	29.203	0.010	0.010	0.000	0.000	0.000	0.000
136	A	157	PRO	0	0.004	-0.011	31.376	0.000	0.000	0.000	0.000	0.000	0.000
137	A	158	PRO	0	0.037	0.014	30.458	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	159	LYS	1	0.786	0.894	27.711	0.158	0.158	0.000	0.000	0.000	0.000
139	A	160	VAL	0	-0.005	-0.010	29.687	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	161	GLU	-1	-0.828	-0.890	27.355	-0.140	-0.140	0.000	0.000	0.000	0.000
141	A	162	ILE	0	0.011	0.007	29.462	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	163	LEU	0	-0.010	-0.005	23.250	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	164	ASN	0	0.007	-0.019	27.276	0.002	0.002	0.000	0.000	0.000	0.000
144	A	165	PHE	0	0.008	0.006	20.453	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	166	ASP	-1	-0.823	-0.895	23.683	-0.069	-0.069	0.000	0.000	0.000	0.000
146	A	167	ASP	-1	-0.858	-0.908	26.251	-0.080	-0.080	0.000	0.000	0.000	0.000
147	A	168	PRO	0	-0.053	-0.029	23.894	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	169	ASN	0	-0.097	-0.065	23.666	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	170	THR	0	-0.026	0.003	24.634	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	171	GLN	0	-0.018	-0.009	20.792	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	172	PHE	0	0.047	0.024	17.947	0.012	0.012	0.000	0.000	0.000	0.000
152	A	173	PRO	0	0.043	0.019	20.034	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	174	PRO	0	-0.003	-0.005	18.342	-0.027	-0.027	0.000	0.000	0.000	0.000
154	A	175	VAL	0	-0.016	0.004	15.764	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	176	THR	0	-0.018	-0.011	11.636	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	177	ASP	-1	-0.859	-0.915	14.799	-0.469	-0.469	0.000	0.000	0.000	0.000
157	A	178	ASN	0	-0.020	-0.024	11.300	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	179	PRO	0	0.047	0.016	11.686	-0.087	-0.087	0.000	0.000	0.000	0.000
159	A	180	GLU	-1	-0.818	-0.890	7.086	-0.532	-0.532	0.000	0.000	0.000	0.000
160	A	181	LYS	1	0.805	0.907	6.599	0.323	0.323	0.000	0.000	0.000	0.000
161	A	182	ASP	-1	-0.853	-0.942	5.574	-2.726	-2.726	0.000	0.000	0.000	0.000
162	A	183	VAL	0	-0.045	-0.018	8.428	0.208	0.208	0.000	0.000	0.000	0.000
163	A	184	ALA	0	0.010	0.012	10.784	-0.085	-0.085	0.000	0.000	0.000	0.000
164	A	185	VAL	0	0.003	-0.011	13.338	0.050	0.050	0.000	0.000	0.000	0.000
165	A	186	VAL	0	-0.014	-0.018	15.500	0.022	0.022	0.000	0.000	0.000	0.000
166	A	187	GLU	-1	-0.826	-0.873	18.431	-0.070	-0.070	0.000	0.000	0.000	0.000
167	A	188	PHE	0	0.003	-0.008	21.017	0.005	0.005	0.000	0.000	0.000	0.000
168	A	189	GLU	-1	-0.886	-0.944	24.654	-0.032	-0.032	0.000	0.000	0.000	0.000
169	A	190	MET	0	-0.013	-0.013	27.453	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	191	GLU	-1	-0.890	-0.957	30.874	-0.027	-0.027	0.000	0.000	0.000	0.000
171	A	192	ILE	0	0.047	0.021	34.237	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	193	GLU	-1	-0.848	-0.930	37.297	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	194	GLY	0	-0.021	-0.014	40.700	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	195	LEU	0	-0.037	-0.001	38.237	0.001	0.001	0.000	0.000	0.000	0.000
175	A	196	PRO	0	-0.044	-0.020	35.585	0.001	0.001	0.000	0.000	0.000	0.000
176	A	197	LYS	1	0.812	0.897	30.561	0.025	0.025	0.000	0.000	0.000	0.000
177	A	198	SER	0	-0.038	0.003	30.634	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	199	LYS	1	0.892	0.927	23.517	0.069	0.069	0.000	0.000	0.000	0.000
179	A	200	PHE	0	-0.008	0.012	25.111	0.002	0.002	0.000	0.000	0.000	0.000
180	A	201	TYR	0	-0.014	-0.029	19.505	0.003	0.003	0.000	0.000	0.000	0.000
181	A	202	GLN	0	0.041	0.039	20.442	0.017	0.017	0.000	0.000	0.000	0.000
182	A	203	VAL	0	-0.054	-0.015	15.421	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	204	ILE	0	0.053	0.031	16.395	0.021	0.021	0.000	0.000	0.000	0.000
184	A	205	SER	0	0.067	0.026	13.709	-0.058	-0.058	0.000	0.000	0.000	0.000
185	A	206	ALA	0	0.028	0.006	10.090	0.062	0.062	0.000	0.000	0.000	0.000
186	A	207	ASP	-1	-0.896	-0.950	11.959	-0.760	-0.760	0.000	0.000	0.000	0.000
187	A	208	LEU	0	0.005	0.003	13.761	0.065	0.065	0.000	0.000	0.000	0.000
188	A	209	VAL	0	0.021	0.011	13.720	0.053	0.053	0.000	0.000	0.000	0.000
189	A	210	LYS	1	0.936	0.962	11.852	0.539	0.539	0.000	0.000	0.000	0.000
190	A	211	LYS	1	0.808	0.921	14.452	0.316	0.316	0.000	0.000	0.000	0.000
191	A	212	MET	0	0.014	-0.003	17.879	0.039	0.039	0.000	0.000	0.000	0.000
192	A	213	TYR	0	0.031	-0.019	15.519	0.031	0.031	0.000	0.000	0.000	0.000
193	A	214	GLU	-1	-0.872	-0.914	17.075	-0.282	-0.282	0.000	0.000	0.000	0.000
194	A	215	TYR	0	-0.086	-0.064	19.652	0.029	0.029	0.000	0.000	0.000	0.000
195	A	216	PHE	0	0.010	0.002	20.640	0.017	0.017	0.000	0.000	0.000	0.000
196	A	217	THR	0	0.008	-0.009	18.843	0.022	0.022	0.000	0.000	0.000	0.000
197	A	218	LYS	1	0.814	0.904	22.015	0.111	0.111	0.000	0.000	0.000	0.000
198	A	219	LYS	1	0.867	0.905	24.782	0.110	0.110	0.000	0.000	0.000	0.000
199	A	220	GLN	0	-0.012	0.016	22.490	0.005	0.005	0.000	0.000	0.000	0.000
200	A	221	SER	0	-0.059	-0.031	24.656	0.013	0.013	0.000	0.000	0.000	0.000
201	A	222	GLU	-1	-0.932	-0.932	27.098	-0.071	-0.071	0.000	0.000	0.000	0.000
202	A	223	ALA	0	-0.018	-0.006	30.445	0.000	0.000	0.000	0.000	0.000	0.000

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