FMO DATABASE

FMODB ID: XN33Q

Calculation Name: 4UHC-A-Xray13

Preferred Name:

Target Type:

Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 4UHC

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0M3

Base Structure: X-ray

Registration Date: 2018-02-14

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	282
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3975610.543938
FMO2-HF: Nuclear repulsion	3865289.29678
FMO2-HF: Total energy	-110321.247158
FMO2-MP2: Total energy	-110634.171689

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:ACE)

Summations of interaction energy for fragment #1(A:1: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.
1.924	3.066	-0.01	-0.602	-0.53	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.007

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	GLN	0	0.000	0.014	3.873	1.109	1.846	-0.010	-0.325	-0.401	0.000
4	A	4	ARG	1	0.885	0.930	7.229	0.298	0.298	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.032	0.000	10.354	0.098	0.098	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.893	0.968	13.644	0.108	0.108	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.020	0.004	16.416	0.014	0.014	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.025	-0.002	18.917	0.013	0.013	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.026	-0.020	22.314	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.010	-0.013	24.032	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.007	0.040	25.657	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.047	0.032	26.915	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.041	-0.037	24.506	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.010	-0.001	26.471	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.889	-0.966	21.337	-0.128	-0.128	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.032	-0.015	18.738	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.904	-0.952	15.230	-0.240	-0.240	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.016	-0.002	14.067	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.030	0.016	9.463	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.017	-0.015	8.797	0.081	0.081	0.000	0.000	0.000	0.000
21	A	21	GLH	0	-0.056	-0.054	3.807	0.282	0.687	0.000	-0.277	-0.129	0.001
22	A	22	ASP	-1	-0.774	-0.869	6.576	-0.050	-0.050	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.014	-0.003	6.730	-0.081	-0.081	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.097	0.069	8.720	0.021	0.021	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.073	-0.045	11.847	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.041	0.023	14.698	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.017	0.002	17.851	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.001	0.012	16.778	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.019	0.012	16.385	0.021	0.021	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.012	0.001	15.578	-0.046	-0.046	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.014	-0.005	14.569	0.041	0.041	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.027	0.007	15.500	-0.059	-0.059	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.003	0.002	15.190	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.062	0.030	17.881	0.020	0.020	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.049	-0.005	20.171	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.045	-0.030	21.801	0.011	0.011	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.043	-0.010	17.670	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.772	-0.877	13.085	-0.466	-0.466	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.813	0.876	5.944	1.607	1.607	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.105	-0.079	9.089	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.013	-0.003	11.358	0.069	0.069	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.009	-0.015	13.290	0.053	0.053	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.848	0.931	7.874	0.236	0.236	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.039	0.019	11.007	0.014	0.014	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.019	0.007	13.508	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.904	0.943	5.953	0.922	0.922	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.939	-0.984	7.985	-0.199	-0.199	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.899	-0.945	10.815	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.051	-0.018	14.545	0.026	0.026	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.082	-0.031	11.446	0.021	0.021	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.849	-0.909	13.501	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.778	-0.868	16.083	-0.040	-0.040	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.058	-0.019	16.498	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.824	0.896	12.241	0.255	0.255	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.021	0.001	12.016	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.021	-0.013	10.889	-0.110	-0.110	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.006	-0.007	10.427	0.077	0.077	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.005	-0.006	10.528	-0.211	-0.211	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.749	-0.865	11.555	-0.687	-0.687	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.006	-0.003	13.785	0.027	0.027	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.827	0.876	17.352	0.172	0.172	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.069	-0.036	19.137	0.017	0.017	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.039	0.016	17.095	0.032	0.032	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.066	0.032	13.636	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.883	-0.935	8.426	-0.885	-0.885	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.032	-0.032	12.669	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.007	0.006	14.859	0.030	0.030	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.028	0.003	18.005	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.046	-0.019	21.019	0.014	0.014	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.013	-0.011	24.183	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.028	0.000	27.187	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.005	-0.006	29.654	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.006	0.002	24.669	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.062	0.022	26.764	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	75	MET	0	0.030	0.004	25.974	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.845	-0.897	26.161	-0.109	-0.109	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.003	0.004	25.847	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.023	-0.005	22.063	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.034	0.016	21.852	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.768	-0.864	23.367	-0.132	-0.132	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.785	-0.871	19.635	-0.209	-0.209	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.009	-0.001	17.787	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.018	0.016	19.598	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.008	0.007	21.101	0.008	0.008	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.016	-0.005	13.298	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	CYS	0	-0.035	-0.020	16.836	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.007	-0.008	18.557	0.019	0.019	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.014	0.010	13.440	0.032	0.032	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.041	-0.025	12.292	0.013	0.013	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.013	0.003	16.117	0.017	0.017	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.059	-0.021	15.497	0.015	0.015	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.014	-0.028	19.785	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.023	0.037	23.184	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.896	0.938	24.728	0.074	0.074	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.007	-0.003	19.696	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.006	0.019	20.977	0.014	0.014	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.014	0.007	20.031	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.027	0.003	20.110	0.023	0.023	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.024	-0.007	20.051	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.006	0.012	20.819	0.017	0.017	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.002	-0.015	22.559	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.015	0.002	21.928	0.009	0.009	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.040	0.017	21.609	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.016	-0.014	22.465	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.041	-0.029	25.530	0.009	0.009	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.031	0.012	21.910	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.016	0.010	23.992	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.002	-0.004	25.274	0.010	0.010	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.002	0.006	27.155	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.009	-0.015	22.813	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.005	-0.009	26.825	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.835	0.924	29.395	0.097	0.097	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.745	0.855	29.125	0.116	0.116	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.062	-0.062	26.643	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.945	0.954	28.187	0.070	0.070	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.939	-0.963	30.011	-0.074	-0.074	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.831	0.904	22.444	0.139	0.139	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.005	0.009	24.657	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.019	-0.017	25.007	0.011	0.011	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.017	-0.009	25.869	0.009	0.009	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.021	-0.002	25.130	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.012	0.003	21.281	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.026	-0.013	24.044	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	124	CYS	0	-0.010	0.005	23.231	0.009	0.009	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.737	-0.904	25.379	-0.127	-0.127	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.010	-0.024	26.817	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.875	0.912	28.779	0.097	0.097	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.055	0.032	31.468	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.882	0.931	33.751	0.073	0.073	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.024	0.020	34.572	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.727	-0.864	33.794	-0.092	-0.092	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.005	-0.022	36.336	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.002	-0.032	39.159	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.902	-0.940	40.450	-0.054	-0.054	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.024	0.016	35.672	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.919	0.958	35.865	0.066	0.066	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.891	-0.951	36.516	-0.063	-0.063	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.021	0.003	35.659	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.823	0.913	29.733	0.100	0.100	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.929	0.964	32.926	0.064	0.064	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.919	0.962	35.118	0.058	0.058	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.007	0.009	29.707	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.012	0.002	30.429	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.930	-0.977	31.459	-0.069	-0.069	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.823	0.897	33.381	0.068	0.068	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.029	-0.002	26.715	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.861	0.937	28.630	0.087	0.087	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.912	0.966	29.664	0.055	0.055	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.868	-0.926	31.035	-0.063	-0.063	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.017	0.026	26.754	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.045	0.001	23.263	0.009	0.009	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.025	0.022	26.317	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.000	-0.013	27.664	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.001	0.008	26.408	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.007	0.005	24.962	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.979	-0.997	26.641	-0.062	-0.062	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.875	-0.909	30.116	-0.081	-0.081	0.000	0.000	0.000	0.000
158	A	158	MET	0	-0.017	-0.018	25.904	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.001	0.001	23.494	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.032	-0.027	27.334	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.824	0.902	29.979	0.088	0.088	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.012	-0.001	23.756	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	CYS	0	-0.042	-0.003	24.454	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	164	CYS	0	-0.003	0.025	27.075	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.910	-0.967	29.202	-0.042	-0.042	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.006	-0.026	29.957	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.004	-0.018	24.095	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.024	-0.009	26.359	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.857	0.942	28.341	0.041	0.041	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.036	-0.030	27.152	0.008	0.008	0.000	0.000	0.000	0.000
171	A	171	HIS	0	-0.034	-0.010	22.374	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.056	0.032	23.391	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.816	-0.925	19.361	-0.062	-0.062	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.050	-0.024	18.970	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.023	0.014	20.086	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.887	-0.939	19.925	-0.092	-0.092	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.903	0.953	14.587	0.140	0.140	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.024	0.015	17.451	-0.024	-0.024	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.973	0.984	19.503	0.074	0.074	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.037	-0.033	17.323	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.035	-0.001	14.373	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.018	0.001	17.485	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.084	-0.051	21.065	0.005	0.005	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.018	0.000	16.848	0.016	0.016	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.024	0.013	18.346	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.013	-0.003	18.063	0.030	0.030	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.035	0.013	20.957	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.809	-0.917	24.579	-0.108	-0.108	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.006	0.004	22.017	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.006	0.007	22.770	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.020	-0.014	24.637	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.038	0.028	25.460	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.035	0.010	23.973	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.029	-0.008	26.094	0.006	0.006	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.012	-0.021	29.010	0.008	0.008	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.024	0.019	28.776	0.006	0.006	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.072	-0.040	26.713	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.031	0.000	30.213	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-1.007	-1.017	32.967	-0.083	-0.083	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.794	0.926	30.584	0.102	0.102	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.023	-0.019	32.588	0.006	0.006	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.804	-0.901	34.690	-0.072	-0.072	0.000	0.000	0.000	0.000
203	A	203	SER	0	0.016	-0.012	32.485	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.047	-0.035	35.395	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.881	-0.952	38.014	-0.057	-0.057	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.089	-0.040	32.064	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.022	-0.013	33.111	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.017	0.010	35.976	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.021	0.003	37.683	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.026	0.005	31.491	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.011	0.003	33.344	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	CYS	0	-0.041	0.003	29.476	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	PRO	0	-0.017	0.000	29.486	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	THR	0	0.000	-0.004	28.862	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.026	0.002	24.840	0.008	0.008	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.020	-0.017	27.487	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.007	-0.007	24.018	0.006	0.006	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.044	0.017	27.629	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.014	0.025	28.202	0.005	0.005	0.000	0.000	0.000	0.000
220	A	220	GLN	0	-0.016	-0.020	28.827	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	PHE	0	-0.044	-0.026	31.095	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.758	-0.861	28.910	-0.101	-0.101	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.032	0.011	30.911	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.069	-0.022	28.248	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.099	-0.060	29.717	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.071	0.047	31.806	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	PRO	0	0.043	0.013	33.294	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.882	-0.937	34.531	-0.055	-0.055	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.924	-0.972	36.029	-0.061	-0.061	0.000	0.000	0.000	0.000
230	A	230	MET	0	-0.076	-0.002	29.184	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.938	-0.951	34.156	-0.053	-0.053	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.060	-0.049	36.430	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	MET	0	-0.013	0.003	30.781	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.052	0.023	33.875	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.905	0.967	35.321	0.052	0.052	0.000	0.000	0.000	0.000
236	A	236	THR	0	-0.101	-0.052	37.176	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.008	0.003	32.330	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.009	0.013	36.262	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	GLN	0	-0.050	-0.037	34.459	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.007	0.010	32.936	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	241	GLN	0	-0.019	-0.007	30.160	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	PHE	0	0.039	0.014	31.272	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.012	-0.014	28.412	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.033	0.026	29.911	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.040	-0.022	25.410	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	PRO	0	-0.022	-0.018	28.697	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.905	-0.965	28.735	-0.051	-0.051	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.026	0.002	25.921	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.016	-0.006	26.901	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	HIS	0	-0.020	-0.002	25.538	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.001	0.003	20.965	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.064	0.024	21.993	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.046	-0.019	18.100	0.007	0.007	0.000	0.000	0.000	0.000
254	A	254	MET	0	0.025	0.019	15.807	-0.018	-0.018	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.746	-0.858	18.971	-0.084	-0.084	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.036	-0.018	22.160	0.015	0.015	0.000	0.000	0.000	0.000
257	A	257	PRO	0	0.013	0.019	17.823	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.862	-0.945	19.636	-0.074	-0.074	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.924	0.961	21.162	0.057	0.057	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.026	0.023	20.095	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	THR	0	0.010	-0.009	17.542	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	262	GLN	0	-0.064	-0.031	20.022	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.021	0.012	23.308	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.012	-0.016	19.739	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.822	0.893	17.792	0.069	0.069	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.922	-0.953	22.444	-0.052	-0.052	0.000	0.000	0.000	0.000
267	A	267	TRP	0	-0.025	-0.011	24.200	0.004	0.004	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.000	-0.012	20.072	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.799	0.883	23.226	0.050	0.050	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.877	0.963	26.130	0.070	0.070	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.049	-0.030	26.760	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	HIS	0	-0.047	-0.021	20.815	0.012	0.012	0.000	0.000	0.000	0.000
273	A	273	THR	0	0.033	0.018	24.589	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.824	-0.919	25.180	-0.036	-0.036	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.020	-0.017	26.298	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.007	-0.003	29.175	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	HIS	0	-0.058	-0.020	23.545	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	278	HIS	0	-0.093	-0.053	26.139	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	279	HIS	0	-0.051	-0.024	29.128	0.002	0.002	0.000	0.000	0.000	0.000
280	A	280	NME	0	0.013	0.020	32.271	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	1280	CL-	-1	-0.871	-0.940	30.204	-0.117	-0.117	0.000	0.000	0.000	0.000
282	A	1281	CL-	-1	-0.858	-0.865	37.062	-0.075	-0.075	0.000	0.000	0.000	0.000

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