FMO DATABASE

FMODB ID: XQ87Y

Calculation Name: 5D66-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D66

Chain ID: A

ChEMBL ID:

UniProt ID: B0VB33

Base Structure: X-ray

Registration Date: 2017-12-04

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	200
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2016474.738078
FMO2-HF: Nuclear repulsion	1941213.828238
FMO2-HF: Total energy	-75260.90984
FMO2-MP2: Total energy	-75478.189852

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:40:ACE)

Summations of interaction energy for fragment #1(A:40:ACE)

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.
-0.124	0.658	-0.012	-0.329	-0.442	0

Interaction energy analysis for fragmet #1(A:40:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.039

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].
3	A	42	GLU	-1	-0.929	-0.959	3.843	-0.367	0.349	-0.011	-0.315	-0.390
4	A	43	TYR	0	-0.018	-0.010	7.081	0.445	0.445	0.000	0.000	0.000
5	A	44	PRO	0	0.051	0.035	3.966	0.042	0.108	-0.001	-0.014	-0.052
6	A	45	LEU	0	-0.016	-0.019	5.997	0.152	0.152	0.000	0.000	0.000
7	A	46	HIS	0	0.004	0.002	9.491	0.005	0.005	0.000	0.000	0.000
8	A	47	MET	0	0.037	0.033	7.157	0.057	0.057	0.000	0.000	0.000
9	A	48	ALA	0	-0.009	-0.013	8.715	0.080	0.080	0.000	0.000	0.000
10	A	49	ALA	0	-0.030	-0.018	10.112	0.030	0.030	0.000	0.000	0.000
11	A	50	ALA	0	0.007	-0.001	12.549	0.023	0.023	0.000	0.000	0.000
12	A	51	ASN	0	-0.023	-0.013	10.272	-0.006	-0.006	0.000	0.000	0.000
13	A	52	ASP	-1	-0.838	-0.916	13.732	0.029	0.029	0.000	0.000	0.000
14	A	53	ASP	-1	-0.876	-0.933	10.600	0.234	0.234	0.000	0.000	0.000
15	A	54	ILE	0	0.023	-0.016	12.821	0.043	0.043	0.000	0.000	0.000
16	A	55	GLN	0	-0.039	-0.030	14.033	0.034	0.034	0.000	0.000	0.000
17	A	56	LEU	0	0.035	0.036	6.541	0.066	0.066	0.000	0.000	0.000
18	A	57	ILE	0	0.034	0.012	10.573	0.048	0.048	0.000	0.000	0.000
19	A	58	LYS	1	0.936	0.968	12.386	-0.176	-0.176	0.000	0.000	0.000
20	A	59	HIS	0	-0.024	-0.005	8.628	-0.104	-0.104	0.000	0.000	0.000
21	A	60	ILE	0	0.027	0.027	7.030	0.020	0.020	0.000	0.000	0.000
22	A	61	LEU	0	0.016	0.008	10.623	-0.028	-0.028	0.000	0.000	0.000
23	A	62	SER	0	-0.114	-0.066	13.408	-0.023	-0.023	0.000	0.000	0.000
24	A	63	GLN	0	-0.014	-0.016	8.458	-0.066	-0.066	0.000	0.000	0.000
25	A	64	LYS	1	0.876	0.945	13.917	-0.172	-0.172	0.000	0.000	0.000
26	A	65	THR	0	-0.006	0.003	12.279	-0.036	-0.036	0.000	0.000	0.000
27	A	66	LEU	0	0.002	-0.005	15.422	-0.002	-0.002	0.000	0.000	0.000
28	A	67	ILE	0	0.046	0.026	15.415	-0.014	-0.014	0.000	0.000	0.000
29	A	68	ASP	-1	-0.842	-0.909	16.139	-0.051	-0.051	0.000	0.000	0.000
30	A	69	ALA	0	-0.038	-0.023	13.658	-0.017	-0.017	0.000	0.000	0.000
31	A	70	ARG	1	0.782	0.878	15.227	0.096	0.096	0.000	0.000	0.000
32	A	71	ASP	-1	-0.721	-0.835	12.766	-0.320	-0.320	0.000	0.000	0.000
33	A	72	GLU	-1	-0.880	-0.959	12.892	-0.478	-0.478	0.000	0.000	0.000
34	A	73	THR	0	-0.106	-0.049	15.409	0.056	0.056	0.000	0.000	0.000
35	A	74	GLY	0	-0.011	-0.012	17.436	0.035	0.035	0.000	0.000	0.000
36	A	75	SER	0	-0.049	-0.023	16.819	0.046	0.046	0.000	0.000	0.000
37	A	76	THR	0	0.046	0.023	16.279	-0.023	-0.023	0.000	0.000	0.000
38	A	77	ALA	0	0.084	0.038	13.415	-0.013	-0.013	0.000	0.000	0.000
39	A	78	LEU	0	0.039	0.025	15.177	0.001	0.001	0.000	0.000	0.000
40	A	79	MET	0	-0.033	-0.004	18.570	0.006	0.006	0.000	0.000	0.000
41	A	80	VAL	0	-0.008	-0.006	14.096	0.002	0.002	0.000	0.000	0.000
42	A	81	ALA	0	0.011	0.004	17.018	0.002	0.002	0.000	0.000	0.000
43	A	82	THR	0	-0.038	-0.028	18.128	0.012	0.012	0.000	0.000	0.000
44	A	83	ARG	1	0.831	0.892	18.367	0.172	0.172	0.000	0.000	0.000
45	A	84	ALA	0	-0.019	-0.005	18.785	0.001	0.001	0.000	0.000	0.000
46	A	85	ASN	0	-0.026	-0.008	20.822	0.012	0.012	0.000	0.000	0.000
47	A	86	ASN	0	-0.039	-0.012	16.738	0.015	0.015	0.000	0.000	0.000
48	A	87	ILE	0	-0.011	-0.023	20.493	0.008	0.008	0.000	0.000	0.000
49	A	88	HIS	0	-0.022	-0.002	20.036	0.009	0.009	0.000	0.000	0.000
50	A	89	ALA	0	0.023	0.007	16.413	0.011	0.011	0.000	0.000	0.000
51	A	90	ALA	0	0.008	0.001	18.078	0.005	0.005	0.000	0.000	0.000
52	A	91	HIS	0	0.003	-0.011	20.622	0.007	0.007	0.000	0.000	0.000
53	A	92	MET	0	-0.034	-0.003	17.146	0.014	0.014	0.000	0.000	0.000
54	A	93	LEU	0	-0.027	-0.022	14.979	0.008	0.008	0.000	0.000	0.000
55	A	94	ILE	0	0.009	0.001	19.080	-0.001	-0.001	0.000	0.000	0.000
56	A	95	GLU	-1	-0.942	-0.974	22.809	0.036	0.036	0.000	0.000	0.000
57	A	96	ALA	0	-0.084	-0.034	19.421	0.006	0.006	0.000	0.000	0.000
58	A	97	GLY	0	-0.015	-0.006	21.378	0.003	0.003	0.000	0.000	0.000
59	A	98	ALA	0	-0.044	-0.017	19.549	-0.007	-0.007	0.000	0.000	0.000
60	A	99	ASP	-1	-0.873	-0.938	21.393	-0.028	-0.028	0.000	0.000	0.000
61	A	100	VAL	0	-0.019	-0.018	23.704	-0.012	-0.012	0.000	0.000	0.000
62	A	101	ASN	0	-0.051	-0.040	25.686	-0.007	-0.007	0.000	0.000	0.000
63	A	102	ALA	0	-0.012	0.009	22.827	-0.004	-0.004	0.000	0.000	0.000
64	A	103	LYS	1	0.810	0.894	24.649	0.054	0.054	0.000	0.000	0.000
65	A	104	ASP	-1	-0.731	-0.851	22.096	-0.125	-0.125	0.000	0.000	0.000
66	A	105	ASN	0	-0.027	-0.013	22.439	0.019	0.019	0.000	0.000	0.000
67	A	106	ILE	0	-0.018	-0.008	25.072	0.005	0.005	0.000	0.000	0.000
68	A	107	GLN	0	-0.044	-0.035	27.179	0.013	0.013	0.000	0.000	0.000
69	A	108	ASP	-1	-0.848	-0.917	25.585	-0.075	-0.075	0.000	0.000	0.000
70	A	109	SER	0	0.033	0.013	25.244	-0.005	-0.005	0.000	0.000	0.000
71	A	110	PRO	0	0.005	-0.008	22.395	0.000	0.000	0.000	0.000	0.000
72	A	111	TYR	0	0.072	0.034	24.973	0.002	0.002	0.000	0.000	0.000
73	A	112	LEU	0	-0.067	-0.032	28.635	0.001	0.001	0.000	0.000	0.000
74	A	113	TYR	0	-0.001	0.015	25.331	0.001	0.001	0.000	0.000	0.000
75	A	114	ALA	0	0.002	-0.005	27.004	0.001	0.001	0.000	0.000	0.000
76	A	115	GLY	0	-0.010	-0.007	28.474	0.003	0.003	0.000	0.000	0.000
77	A	116	ALA	0	0.002	-0.006	30.969	0.002	0.002	0.000	0.000	0.000
78	A	117	GLN	0	-0.023	-0.015	27.704	-0.002	-0.002	0.000	0.000	0.000
79	A	118	GLY	0	0.021	0.034	30.820	0.001	0.001	0.000	0.000	0.000
80	A	119	TYR	0	-0.026	0.005	24.987	0.004	0.004	0.000	0.000	0.000
81	A	120	LEU	0	0.040	0.009	29.317	0.003	0.003	0.000	0.000	0.000
82	A	121	LYS	1	0.923	0.948	28.149	0.007	0.007	0.000	0.000	0.000
83	A	122	ILE	0	0.083	0.036	23.164	0.005	0.005	0.000	0.000	0.000
84	A	123	LEU	0	0.003	0.010	26.989	0.002	0.002	0.000	0.000	0.000
85	A	124	ARG	1	0.900	0.936	29.980	0.010	0.010	0.000	0.000	0.000
86	A	125	MET	0	-0.017	0.023	25.581	0.002	0.002	0.000	0.000	0.000
87	A	126	THR	0	0.005	-0.018	26.457	0.001	0.001	0.000	0.000	0.000
88	A	127	LEU	0	-0.051	-0.037	28.874	0.001	0.001	0.000	0.000	0.000
89	A	128	MET	0	-0.053	-0.007	31.010	0.001	0.001	0.000	0.000	0.000
90	A	129	HIS	0	-0.044	-0.012	27.712	0.002	0.002	0.000	0.000	0.000
91	A	130	GLY	0	0.037	0.019	28.796	-0.002	-0.002	0.000	0.000	0.000
92	A	131	ALA	0	-0.026	-0.004	30.718	-0.003	-0.003	0.000	0.000	0.000
93	A	132	ASP	-1	-0.857	-0.925	31.603	-0.023	-0.023	0.000	0.000	0.000
94	A	133	LEU	0	-0.012	-0.007	33.767	-0.004	-0.004	0.000	0.000	0.000
95	A	134	LYS	1	0.885	0.941	36.437	0.016	0.016	0.000	0.000	0.000
96	A	135	SER	0	-0.059	-0.024	32.552	-0.003	-0.003	0.000	0.000	0.000
97	A	136	THR	0	-0.016	-0.014	34.262	-0.001	-0.001	0.000	0.000	0.000
98	A	137	ASN	0	0.072	0.035	31.858	-0.004	-0.004	0.000	0.000	0.000
99	A	138	ARG	1	0.993	0.994	30.053	0.082	0.082	0.000	0.000	0.000
100	A	139	TYR	0	-0.020	-0.009	33.379	-0.002	-0.002	0.000	0.000	0.000
101	A	140	GLY	0	0.004	-0.001	36.088	0.004	0.004	0.000	0.000	0.000
102	A	141	GLY	0	0.036	0.010	36.837	0.004	0.004	0.000	0.000	0.000
103	A	142	THR	0	0.022	0.015	36.023	-0.002	-0.002	0.000	0.000	0.000
104	A	143	ALA	0	0.065	0.019	33.447	-0.002	-0.002	0.000	0.000	0.000
105	A	144	LEU	0	-0.032	-0.016	35.017	0.000	0.000	0.000	0.000	0.000
106	A	145	ILE	0	-0.029	-0.006	38.380	0.001	0.001	0.000	0.000	0.000
107	A	146	PRO	0	0.074	0.043	34.511	0.001	0.001	0.000	0.000	0.000
108	A	147	ALA	0	0.000	0.003	36.084	0.000	0.000	0.000	0.000	0.000
109	A	148	ALA	0	-0.059	-0.044	37.205	0.001	0.001	0.000	0.000	0.000
110	A	149	GLU	-1	-0.893	-0.937	37.771	-0.046	-0.046	0.000	0.000	0.000
111	A	150	ARG	1	0.840	0.918	31.444	0.055	0.055	0.000	0.000	0.000
112	A	151	GLY	0	-0.012	0.015	38.465	0.001	0.001	0.000	0.000	0.000
113	A	152	HIS	0	0.028	0.011	33.868	0.005	0.005	0.000	0.000	0.000
114	A	153	VAL	0	0.005	-0.008	38.325	0.001	0.001	0.000	0.000	0.000
115	A	154	GLU	-1	-0.780	-0.865	37.858	-0.011	-0.011	0.000	0.000	0.000
116	A	155	THR	0	-0.039	-0.071	34.557	0.002	0.002	0.000	0.000	0.000
117	A	156	VAL	0	-0.014	-0.004	36.977	0.001	0.001	0.000	0.000	0.000
118	A	157	ARG	1	0.783	0.865	40.134	0.013	0.013	0.000	0.000	0.000
119	A	158	THR	0	-0.025	-0.022	35.597	0.003	0.003	0.000	0.000	0.000
120	A	159	LEU	0	0.013	0.006	34.720	0.001	0.001	0.000	0.000	0.000
121	A	160	ILE	0	-0.021	-0.004	38.658	0.001	0.001	0.000	0.000	0.000
122	A	161	ALA	0	-0.067	-0.031	41.022	0.001	0.001	0.000	0.000	0.000
123	A	162	ALA	0	-0.025	-0.012	37.803	0.001	0.001	0.000	0.000	0.000
124	A	163	GLY	0	0.017	0.026	39.789	0.001	0.001	0.000	0.000	0.000
125	A	164	VAL	0	-0.037	-0.019	37.548	-0.001	-0.001	0.000	0.000	0.000
126	A	165	ASN	0	0.014	0.007	40.511	0.001	0.001	0.000	0.000	0.000
127	A	166	VAL	0	0.036	0.011	43.337	-0.002	-0.002	0.000	0.000	0.000
128	A	167	ASN	0	-0.024	-0.017	45.156	-0.001	-0.001	0.000	0.000	0.000
129	A	168	HIS	0	-0.068	-0.016	40.284	0.002	0.002	0.000	0.000	0.000
130	A	169	VAL	0	-0.015	-0.011	44.262	0.000	0.000	0.000	0.000	0.000
131	A	170	ASN	0	0.034	0.012	39.900	0.001	0.001	0.000	0.000	0.000
132	A	171	ASN	0	-0.058	-0.036	38.078	0.002	0.002	0.000	0.000	0.000
133	A	172	LEU	0	0.003	-0.009	39.804	-0.001	-0.001	0.000	0.000	0.000
134	A	173	GLY	0	-0.078	-0.035	43.581	0.001	0.001	0.000	0.000	0.000
135	A	174	TRP	0	-0.005	0.002	42.593	0.002	0.002	0.000	0.000	0.000
136	A	175	THR	0	0.085	0.043	44.032	-0.001	-0.001	0.000	0.000	0.000
137	A	176	ALA	0	0.044	0.013	42.560	-0.001	-0.001	0.000	0.000	0.000
138	A	177	LEU	0	0.007	0.010	43.834	0.000	0.000	0.000	0.000	0.000
139	A	178	LEU	0	-0.020	-0.015	47.230	0.000	0.000	0.000	0.000	0.000
140	A	179	GLU	-1	-0.751	-0.891	40.810	-0.040	-0.040	0.000	0.000	0.000
141	A	180	ALA	0	-0.021	-0.007	44.550	0.000	0.000	0.000	0.000	0.000
142	A	181	ILE	0	-0.088	-0.043	45.417	0.001	0.001	0.000	0.000	0.000
143	A	182	ILE	0	-0.076	-0.051	46.610	0.000	0.000	0.000	0.000	0.000
144	A	183	LEU	0	-0.007	0.001	41.502	0.000	0.000	0.000	0.000	0.000
145	A	184	GLY	0	0.066	0.059	43.721	-0.001	-0.001	0.000	0.000	0.000
146	A	185	ASN	0	-0.048	-0.045	45.467	0.001	0.001	0.000	0.000	0.000
147	A	186	GLY	0	0.025	0.008	47.962	0.001	0.001	0.000	0.000	0.000
148	A	187	LYS	1	0.908	0.963	48.431	0.025	0.025	0.000	0.000	0.000
149	A	188	SER	0	0.072	0.027	46.335	-0.001	-0.001	0.000	0.000	0.000
150	A	189	ASN	0	0.014	0.006	41.428	0.002	0.002	0.000	0.000	0.000
151	A	190	TYR	0	0.028	0.010	41.434	0.001	0.001	0.000	0.000	0.000
152	A	191	GLN	0	-0.063	-0.030	46.586	0.001	0.001	0.000	0.000	0.000
153	A	192	GLN	0	-0.027	-0.015	46.012	0.000	0.000	0.000	0.000	0.000
154	A	193	ILE	0	0.035	0.026	41.929	0.001	0.001	0.000	0.000	0.000
155	A	194	VAL	0	0.019	0.001	45.908	0.000	0.000	0.000	0.000	0.000
156	A	195	ALA	0	-0.014	-0.009	49.060	0.001	0.001	0.000	0.000	0.000
157	A	196	LEU	0	-0.056	-0.018	44.212	0.001	0.001	0.000	0.000	0.000
158	A	197	LEU	0	0.017	0.000	44.114	0.001	0.001	0.000	0.000	0.000
159	A	198	LEU	0	0.007	0.011	47.873	0.001	0.001	0.000	0.000	0.000
160	A	199	LYS	1	0.901	0.963	50.822	0.009	0.009	0.000	0.000	0.000
161	A	200	ALA	0	-0.057	-0.047	47.570	0.001	0.001	0.000	0.000	0.000
162	A	201	GLY	0	-0.004	0.012	49.555	0.000	0.000	0.000	0.000	0.000
163	A	202	ALA	0	-0.019	-0.004	48.522	0.000	0.000	0.000	0.000	0.000
164	A	203	ASN	0	-0.010	-0.014	50.277	0.001	0.001	0.000	0.000	0.000
165	A	204	PRO	0	0.002	-0.009	52.414	-0.001	-0.001	0.000	0.000	0.000
166	A	205	ASN	0	-0.041	-0.023	54.382	-0.001	-0.001	0.000	0.000	0.000
167	A	206	LEU	0	-0.048	-0.012	49.979	0.000	0.000	0.000	0.000	0.000
168	A	207	ALA	0	-0.003	-0.010	52.020	0.000	0.000	0.000	0.000	0.000
169	A	208	ASP	-1	-0.742	-0.855	49.893	-0.027	-0.027	0.000	0.000	0.000
170	A	209	LYS	1	0.914	0.941	45.392	0.037	0.037	0.000	0.000	0.000
171	A	210	ASP	-1	-0.957	-0.957	51.248	-0.029	-0.029	0.000	0.000	0.000
172	A	211	GLY	0	-0.045	-0.017	54.193	0.001	0.001	0.000	0.000	0.000
173	A	212	ILE	0	-0.055	-0.027	54.248	0.002	0.002	0.000	0.000	0.000
174	A	213	THR	0	0.026	0.015	53.942	-0.001	-0.001	0.000	0.000	0.000
175	A	214	PRO	0	0.037	0.008	51.906	0.000	0.000	0.000	0.000	0.000
176	A	215	LEU	0	0.004	0.008	53.807	0.000	0.000	0.000	0.000	0.000
177	A	216	GLN	0	-0.005	-0.007	57.245	0.000	0.000	0.000	0.000	0.000
178	A	217	HIS	0	0.064	0.022	52.121	0.000	0.000	0.000	0.000	0.000
179	A	218	ALA	0	0.006	0.001	54.406	-0.001	-0.001	0.000	0.000	0.000
180	A	219	ARG	1	0.856	0.908	55.255	0.016	0.016	0.000	0.000	0.000
181	A	220	THR	0	-0.038	-0.010	56.036	0.000	0.000	0.000	0.000	0.000
182	A	221	ARG	1	0.853	0.931	50.395	0.026	0.026	0.000	0.000	0.000
183	A	222	GLY	0	-0.025	0.007	55.594	0.000	0.000	0.000	0.000	0.000
184	A	223	TYR	0	-0.012	-0.006	49.762	0.001	0.001	0.000	0.000	0.000
185	A	224	ARG	1	0.992	0.992	55.725	0.015	0.015	0.000	0.000	0.000
186	A	225	GLU	-1	-0.929	-0.969	54.722	-0.016	-0.016	0.000	0.000	0.000
187	A	226	ILE	0	0.047	0.015	50.395	0.001	0.001	0.000	0.000	0.000
188	A	227	GLU	-1	-0.832	-0.904	54.545	-0.015	-0.015	0.000	0.000	0.000
189	A	228	LYS	1	0.911	0.947	57.848	0.012	0.012	0.000	0.000	0.000
190	A	229	LEU	0	-0.015	-0.005	52.805	0.001	0.001	0.000	0.000	0.000
191	A	230	LEU	0	0.036	0.013	53.257	0.000	0.000	0.000	0.000	0.000
192	A	231	LEU	0	-0.047	-0.018	56.730	0.000	0.000	0.000	0.000	0.000
193	A	232	VAL	0	-0.066	-0.028	58.631	0.001	0.001	0.000	0.000	0.000
194	A	233	ALA	0	-0.012	0.006	56.061	0.001	0.001	0.000	0.000	0.000
195	A	234	GLY	0	-0.015	-0.006	58.088	0.000	0.000	0.000	0.000	0.000
196	A	235	ALA	0	-0.046	-0.023	57.494	0.000	0.000	0.000	0.000	0.000
197	A	236	LYS	0	0.061	0.022	59.169	-0.003	-0.003	0.000	0.000	0.000
198	A	301	CL-	-1	-0.850	-0.901	37.676	-0.045	-0.045	0.000	0.000	0.000
199	A	302	CL-	-1	-0.911	-0.952	29.742	-0.023	-0.023	0.000	0.000	0.000
200	A	303	CL-	-1	-0.804	-0.849	36.478	-0.025	-0.025	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:40:ACE)