FMO DATABASE

FMODB ID: 3Q37L

Calculation Name: 3QI7-A-Xray318

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3QI7

Chain ID: A

ChEMBL ID:
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UniProt ID: Q183D5

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	364
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5973250.404257
FMO2-HF: Nuclear repulsion	5828532.156545
FMO2-HF: Total energy	-144718.247713
FMO2-MP2: Total energy	-145137.784265

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:32:ACE )

Summations of interaction energy for fragment #1(A:32: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.
-0.445	0.471	-0.005	-0.412	-0.5	-0.001

Interaction energy analysis for fragmet #1(A:32:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.022

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	34	ILE	0	0.027	0.033	3.850	0.720	1.636	-0.005	-0.412	-0.500	-0.001
4	A	35	ASP	-1	-0.933	-0.960	6.663	-0.508	-0.508	0.000	0.000	0.000	0.000
5	A	36	ASP	-1	-0.860	-0.942	9.624	-0.575	-0.575	0.000	0.000	0.000	0.000
6	A	37	PHE	0	-0.016	-0.009	12.462	0.076	0.076	0.000	0.000	0.000	0.000
7	A	38	LYS	1	0.830	0.903	15.011	0.171	0.171	0.000	0.000	0.000	0.000
8	A	39	VAL	0	0.060	0.032	18.418	0.008	0.008	0.000	0.000	0.000	0.000
9	A	40	ALA	0	-0.028	-0.018	20.378	0.008	0.008	0.000	0.000	0.000	0.000
10	A	41	VAL	0	0.046	0.024	23.677	0.005	0.005	0.000	0.000	0.000	0.000
11	A	42	VAL	0	-0.028	-0.023	26.636	0.003	0.003	0.000	0.000	0.000	0.000
12	A	43	THR	0	0.035	0.021	29.950	0.000	0.000	0.000	0.000	0.000	0.000
13	A	44	GLN	0	0.041	0.022	33.178	0.002	0.002	0.000	0.000	0.000	0.000
14	A	45	PRO	0	0.021	0.018	36.348	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	46	LEU	0	0.007	0.015	38.338	0.002	0.002	0.000	0.000	0.000	0.000
16	A	47	SER	0	-0.086	-0.048	39.464	0.001	0.001	0.000	0.000	0.000	0.000
17	A	48	GLU	-1	-0.784	-0.872	40.840	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	49	ASN	0	-0.027	-0.018	37.841	0.000	0.000	0.000	0.000	0.000	0.000
19	A	50	LYS	1	0.955	0.974	37.877	0.045	0.045	0.000	0.000	0.000	0.000
20	A	51	VAL	0	0.007	0.008	36.388	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	52	GLN	0	0.132	0.059	33.938	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	53	TYR	0	-0.069	-0.030	32.980	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	54	ASN	0	0.016	-0.028	33.196	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	55	MET	0	0.006	0.038	30.668	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	56	VAL	0	0.027	0.010	27.843	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	57	GLU	-1	-0.892	-0.925	28.509	-0.101	-0.101	0.000	0.000	0.000	0.000
27	A	58	GLU	-1	-0.941	-0.971	29.830	-0.094	-0.094	0.000	0.000	0.000	0.000
28	A	59	MET	0	0.055	0.038	24.521	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	60	ALA	0	-0.017	-0.007	25.177	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	61	LYS	1	0.767	0.892	25.406	0.123	0.123	0.000	0.000	0.000	0.000
31	A	62	GLU	-1	-0.834	-0.911	24.245	-0.152	-0.152	0.000	0.000	0.000	0.000
32	A	63	TYR	0	0.035	-0.009	20.114	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	64	GLU	-1	-0.918	-0.956	21.617	-0.157	-0.157	0.000	0.000	0.000	0.000
34	A	65	GLU	-1	-0.899	-0.942	23.253	-0.151	-0.151	0.000	0.000	0.000	0.000
35	A	66	GLU	-1	-0.891	-0.943	19.524	-0.258	-0.258	0.000	0.000	0.000	0.000
36	A	67	ASN	0	-0.055	-0.047	18.089	-0.060	-0.060	0.000	0.000	0.000	0.000
37	A	68	LYS	1	0.769	0.862	19.710	0.137	0.137	0.000	0.000	0.000	0.000
38	A	69	ILE	0	-0.062	-0.008	19.961	0.008	0.008	0.000	0.000	0.000	0.000
39	A	70	ASP	-1	-0.877	-0.932	16.149	-0.432	-0.432	0.000	0.000	0.000	0.000
40	A	71	LYS	1	0.800	0.872	14.545	0.340	0.340	0.000	0.000	0.000	0.000
41	A	72	ASP	-1	-0.895	-0.967	16.571	-0.241	-0.241	0.000	0.000	0.000	0.000
42	A	73	LYS	1	0.917	0.951	15.708	0.315	0.315	0.000	0.000	0.000	0.000
43	A	74	ASP	-1	-0.873	-0.921	16.164	-0.270	-0.270	0.000	0.000	0.000	0.000
44	A	75	GLY	0	-0.063	-0.039	15.036	0.030	0.030	0.000	0.000	0.000	0.000
45	A	76	GLN	0	-0.033	-0.012	8.330	0.143	0.143	0.000	0.000	0.000	0.000
46	A	77	THR	0	0.046	0.017	10.459	0.092	0.092	0.000	0.000	0.000	0.000
47	A	78	LYS	1	0.891	0.981	10.790	0.188	0.188	0.000	0.000	0.000	0.000
48	A	79	VAL	0	0.035	0.029	8.835	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	80	LYS	1	0.863	0.946	11.555	0.497	0.497	0.000	0.000	0.000	0.000
50	A	81	GLN	0	0.047	0.027	14.664	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	82	THR	0	-0.027	0.007	16.965	0.031	0.031	0.000	0.000	0.000	0.000
52	A	83	ILE	0	0.073	0.047	20.447	0.001	0.001	0.000	0.000	0.000	0.000
53	A	84	LYS	1	0.898	0.960	23.132	0.101	0.101	0.000	0.000	0.000	0.000
54	A	85	HIS	1	0.825	0.876	24.957	0.088	0.088	0.000	0.000	0.000	0.000
55	A	86	VAL	0	-0.062	-0.027	27.493	0.005	0.005	0.000	0.000	0.000	0.000
56	A	87	VAL	0	0.007	0.011	30.182	0.002	0.002	0.000	0.000	0.000	0.000
57	A	88	LEU	0	0.026	0.019	33.926	0.003	0.003	0.000	0.000	0.000	0.000
58	A	89	PRO	0	-0.042	-0.023	35.987	0.000	0.000	0.000	0.000	0.000	0.000
59	A	90	GLU	-1	-0.835	-0.928	39.450	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	91	ASN	0	-0.056	-0.032	42.329	0.002	0.002	0.000	0.000	0.000	0.000
61	A	92	PHE	0	0.028	0.004	37.949	0.002	0.002	0.000	0.000	0.000	0.000
62	A	93	THR	0	0.045	0.029	40.987	0.002	0.002	0.000	0.000	0.000	0.000
63	A	94	SER	0	-0.044	-0.021	42.567	0.002	0.002	0.000	0.000	0.000	0.000
64	A	95	ASN	0	-0.107	-0.053	41.950	0.002	0.002	0.000	0.000	0.000	0.000
65	A	96	ILE	0	0.069	0.039	38.731	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	97	ASP	-1	-0.862	-0.936	38.300	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	98	SER	0	-0.075	-0.029	37.378	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	99	ALA	0	0.004	-0.003	36.072	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	100	ILE	0	0.035	0.021	33.572	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	101	ASN	0	0.003	-0.013	32.544	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	102	LYS	1	0.794	0.887	31.858	0.050	0.050	0.000	0.000	0.000	0.000
72	A	103	ILE	0	0.035	0.019	28.113	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	104	VAL	0	0.034	0.020	27.753	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	105	LYS	1	0.900	0.938	27.428	0.037	0.037	0.000	0.000	0.000	0.000
75	A	106	LEU	0	-0.030	-0.002	24.229	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	107	ALA	0	0.037	0.025	22.828	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	108	ASP	-1	-0.923	-0.949	22.517	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	109	ASP	-1	-0.920	-0.954	20.515	-0.131	-0.131	0.000	0.000	0.000	0.000
79	A	110	LYS	1	0.976	0.972	13.418	0.089	0.089	0.000	0.000	0.000	0.000
80	A	111	GLU	-1	-0.885	-0.947	15.951	-0.232	-0.232	0.000	0.000	0.000	0.000
81	A	112	VAL	0	-0.074	-0.018	16.596	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	113	GLN	0	0.037	0.019	13.547	0.037	0.037	0.000	0.000	0.000	0.000
83	A	114	ALA	0	0.032	0.028	16.664	0.012	0.012	0.000	0.000	0.000	0.000
84	A	115	ILE	0	-0.074	-0.039	19.460	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	116	VAL	0	0.043	0.037	23.189	0.008	0.008	0.000	0.000	0.000	0.000
86	A	117	VAL	0	-0.035	-0.028	25.598	0.000	0.000	0.000	0.000	0.000	0.000
87	A	118	SER	0	-0.031	-0.024	29.316	0.002	0.002	0.000	0.000	0.000	0.000
88	A	119	THR	0	-0.045	-0.051	32.028	0.001	0.001	0.000	0.000	0.000	0.000
89	A	120	ASP	-1	-0.853	-0.922	35.698	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	121	GLN	0	-0.098	-0.056	38.359	0.005	0.005	0.000	0.000	0.000	0.000
91	A	122	ALA	0	-0.017	0.004	37.569	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	123	GLY	0	-0.016	-0.030	37.671	0.000	0.000	0.000	0.000	0.000	0.000
93	A	124	LEU	0	-0.009	-0.017	33.111	0.001	0.001	0.000	0.000	0.000	0.000
94	A	125	LEU	0	0.023	0.032	31.193	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	126	PRO	0	0.029	0.009	31.835	0.001	0.001	0.000	0.000	0.000	0.000
96	A	127	ALA	0	-0.026	-0.015	31.084	0.001	0.001	0.000	0.000	0.000	0.000
97	A	128	LEU	0	0.029	0.008	26.465	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	129	GLN	0	0.025	0.020	27.153	0.000	0.000	0.000	0.000	0.000	0.000
99	A	130	LYS	1	0.782	0.887	28.173	0.006	0.006	0.000	0.000	0.000	0.000
100	A	131	VAL	0	-0.010	-0.020	23.376	0.003	0.003	0.000	0.000	0.000	0.000
101	A	132	LYS	1	0.862	0.925	20.413	0.026	0.026	0.000	0.000	0.000	0.000
102	A	133	GLU	-1	-0.869	-0.915	23.635	0.011	0.011	0.000	0.000	0.000	0.000
103	A	134	LYS	1	0.787	0.891	24.560	0.031	0.031	0.000	0.000	0.000	0.000
104	A	135	ARG	1	0.720	0.838	16.969	0.074	0.074	0.000	0.000	0.000	0.000
105	A	136	PRO	0	0.013	0.006	19.237	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	137	GLU	-1	-0.792	-0.892	14.601	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	138	ILE	0	-0.053	-0.003	16.588	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	139	ILE	0	0.060	0.053	15.520	0.017	0.017	0.000	0.000	0.000	0.000
109	A	140	THR	0	-0.073	-0.042	19.505	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	141	ILE	0	0.025	0.005	21.270	0.004	0.004	0.000	0.000	0.000	0.000
111	A	142	SER	0	-0.031	-0.056	25.273	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	143	ALA	0	-0.005	0.009	28.148	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	144	PRO	0	0.030	0.037	30.212	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	145	MET	0	-0.009	-0.019	31.131	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	146	GLY	0	0.040	0.024	34.189	0.002	0.002	0.000	0.000	0.000	0.000
116	A	147	ASP	-1	-0.868	-0.956	35.399	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	148	ASP	-1	-0.859	-0.929	37.328	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	149	LYS	1	0.969	0.973	35.625	0.024	0.024	0.000	0.000	0.000	0.000
119	A	150	ASN	0	-0.014	-0.006	34.596	0.001	0.001	0.000	0.000	0.000	0.000
120	A	151	GLN	0	-0.036	-0.017	34.410	0.001	0.001	0.000	0.000	0.000	0.000
121	A	152	LEU	0	-0.009	-0.012	31.751	0.001	0.001	0.000	0.000	0.000	0.000
122	A	153	SER	0	-0.056	-0.020	30.252	0.000	0.000	0.000	0.000	0.000	0.000
123	A	154	GLN	0	-0.027	-0.003	29.378	0.000	0.000	0.000	0.000	0.000	0.000
124	A	155	PHE	0	-0.062	-0.051	29.005	0.004	0.004	0.000	0.000	0.000	0.000
125	A	156	VAL	0	-0.023	0.000	26.598	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	157	ASP	-1	-0.777	-0.871	21.496	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	158	VAL	0	0.038	0.017	22.284	0.003	0.003	0.000	0.000	0.000	0.000
128	A	159	ASN	0	-0.033	0.021	25.259	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	160	LEU	0	0.063	0.049	26.379	0.002	0.002	0.000	0.000	0.000	0.000
130	A	161	GLY	0	0.011	-0.009	30.395	0.000	0.000	0.000	0.000	0.000	0.000
131	A	162	VAL	0	0.034	0.029	34.113	0.000	0.000	0.000	0.000	0.000	0.000
132	A	163	SER	0	0.023	0.008	37.424	0.002	0.002	0.000	0.000	0.000	0.000
133	A	164	ALA	0	0.003	-0.009	39.961	0.000	0.000	0.000	0.000	0.000	0.000
134	A	165	GLU	-1	-0.897	-0.962	43.443	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	166	GLU	-1	-0.843	-0.924	39.756	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	167	ARG	1	0.756	0.855	42.327	0.029	0.029	0.000	0.000	0.000	0.000
137	A	168	GLY	0	-0.019	-0.026	43.565	0.000	0.000	0.000	0.000	0.000	0.000
138	A	169	LYS	1	0.926	0.962	44.342	0.018	0.018	0.000	0.000	0.000	0.000
139	A	170	VAL	0	0.071	0.035	41.915	0.000	0.000	0.000	0.000	0.000	0.000
140	A	171	LEU	0	-0.023	-0.001	45.402	0.000	0.000	0.000	0.000	0.000	0.000
141	A	172	ALA	0	-0.029	-0.017	47.693	0.000	0.000	0.000	0.000	0.000	0.000
142	A	173	GLU	-1	-0.870	-0.935	46.369	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	174	ARG	1	0.959	0.982	40.484	0.032	0.032	0.000	0.000	0.000	0.000
144	A	175	SER	0	-0.036	-0.030	48.650	0.000	0.000	0.000	0.000	0.000	0.000
145	A	176	LYS	1	0.779	0.875	52.079	0.015	0.015	0.000	0.000	0.000	0.000
146	A	177	GLU	-1	-0.953	-0.976	47.696	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	178	MET	0	-0.042	0.002	50.580	0.000	0.000	0.000	0.000	0.000	0.000
148	A	179	GLY	0	-0.040	-0.021	53.213	0.000	0.000	0.000	0.000	0.000	0.000
149	A	180	ALA	0	-0.050	-0.017	55.821	0.001	0.001	0.000	0.000	0.000	0.000
150	A	181	LYS	1	0.902	0.920	57.542	0.015	0.015	0.000	0.000	0.000	0.000
151	A	182	ALA	0	-0.021	-0.018	59.803	0.001	0.001	0.000	0.000	0.000	0.000
152	A	183	PHE	0	0.039	0.019	51.929	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	184	ILE	0	-0.039	-0.024	57.546	0.001	0.001	0.000	0.000	0.000	0.000
154	A	185	HIS	0	0.024	0.015	52.353	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	186	TYR	0	-0.040	-0.060	56.056	0.001	0.001	0.000	0.000	0.000	0.000
156	A	187	ALA	0	0.045	0.002	54.811	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	188	SER	0	-0.029	0.013	56.497	0.001	0.001	0.000	0.000	0.000	0.000
158	A	189	THR	0	-0.005	-0.030	57.195	0.000	0.000	0.000	0.000	0.000	0.000
159	A	190	ASP	-1	-0.881	-0.949	56.393	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	191	ASP	-1	-0.817	-0.921	53.319	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	192	LEU	0	-0.052	-0.034	52.550	0.000	0.000	0.000	0.000	0.000	0.000
162	A	193	LYS	1	0.873	0.953	53.662	0.015	0.015	0.000	0.000	0.000	0.000
163	A	194	ASP	-1	-0.843	-0.903	47.451	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	195	VAL	0	0.031	-0.002	45.626	0.000	0.000	0.000	0.000	0.000	0.000
165	A	196	ASN	0	0.020	0.003	42.601	0.001	0.001	0.000	0.000	0.000	0.000
166	A	197	ILE	0	-0.027	-0.010	46.244	0.000	0.000	0.000	0.000	0.000	0.000
167	A	198	ALA	0	-0.037	-0.010	49.238	0.000	0.000	0.000	0.000	0.000	0.000
168	A	199	LYS	1	0.950	0.973	44.551	0.015	0.015	0.000	0.000	0.000	0.000
169	A	200	ARG	1	0.965	0.998	46.081	0.024	0.024	0.000	0.000	0.000	0.000
170	A	201	LEU	0	-0.076	-0.033	48.263	0.000	0.000	0.000	0.000	0.000	0.000
171	A	202	GLU	-1	-0.958	-0.982	51.048	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	203	MET	0	0.047	0.033	46.903	0.000	0.000	0.000	0.000	0.000	0.000
173	A	204	ILE	0	-0.016	0.011	49.875	0.000	0.000	0.000	0.000	0.000	0.000
174	A	205	LYS	1	0.912	0.969	51.627	0.012	0.012	0.000	0.000	0.000	0.000
175	A	206	GLU	-1	-0.937	-0.969	50.963	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	207	THR	0	0.039	0.006	49.601	0.001	0.001	0.000	0.000	0.000	0.000
177	A	208	CYS	0	-0.052	-0.030	52.230	0.000	0.000	0.000	0.000	0.000	0.000
178	A	209	LYS	1	0.898	0.964	55.222	0.009	0.009	0.000	0.000	0.000	0.000
179	A	210	ASN	0	-0.009	-0.009	51.944	0.001	0.001	0.000	0.000	0.000	0.000
180	A	211	ILE	0	0.012	0.028	52.069	0.000	0.000	0.000	0.000	0.000	0.000
181	A	212	GLY	0	-0.011	0.017	55.457	0.000	0.000	0.000	0.000	0.000	0.000
182	A	213	LEU	0	-0.067	-0.031	54.783	0.000	0.000	0.000	0.000	0.000	0.000
183	A	214	PRO	0	-0.044	-0.022	58.394	0.000	0.000	0.000	0.000	0.000	0.000
184	A	215	PHE	0	0.066	0.030	55.312	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	216	VAL	0	-0.057	-0.027	59.537	0.001	0.001	0.000	0.000	0.000	0.000
186	A	217	GLN	0	0.012	0.013	58.720	0.000	0.000	0.000	0.000	0.000	0.000
187	A	218	VAL	0	-0.056	-0.028	59.993	0.001	0.001	0.000	0.000	0.000	0.000
188	A	219	ASN	0	0.009	-0.002	60.168	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	220	THR	0	0.005	0.002	59.115	0.000	0.000	0.000	0.000	0.000	0.000
190	A	221	PRO	0	-0.045	-0.037	61.383	0.000	0.000	0.000	0.000	0.000	0.000
191	A	222	ASN	0	0.057	0.031	59.785	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	223	ILE	0	-0.030	-0.015	56.487	0.000	0.000	0.000	0.000	0.000	0.000
193	A	224	ASN	0	-0.007	-0.005	58.270	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	225	THR	0	-0.027	-0.012	60.093	0.000	0.000	0.000	0.000	0.000	0.000
195	A	226	GLU	-1	-0.835	-0.941	57.954	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	227	GLU	-1	-0.950	-0.970	60.712	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	228	ASP	-1	-0.830	-0.916	61.534	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	229	LYS	1	0.944	0.991	55.471	0.022	0.022	0.000	0.000	0.000	0.000
199	A	230	ASN	0	0.018	-0.005	60.756	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	231	LYS	1	0.911	0.967	63.657	0.015	0.015	0.000	0.000	0.000	0.000
201	A	232	VAL	0	0.035	0.017	58.839	0.000	0.000	0.000	0.000	0.000	0.000
202	A	233	LYS	1	0.953	0.982	60.631	0.021	0.021	0.000	0.000	0.000	0.000
203	A	234	GLN	0	-0.044	-0.023	62.234	0.000	0.000	0.000	0.000	0.000	0.000
204	A	235	PHE	0	0.004	0.008	63.013	0.000	0.000	0.000	0.000	0.000	0.000
205	A	236	LEU	0	0.006	-0.008	58.473	0.000	0.000	0.000	0.000	0.000	0.000
206	A	237	ASN	0	-0.004	-0.001	62.691	0.000	0.000	0.000	0.000	0.000	0.000
207	A	238	GLU	-1	-0.888	-0.941	64.609	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	239	ASP	-1	-0.855	-0.908	64.083	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	240	ILE	0	0.037	0.016	59.966	0.000	0.000	0.000	0.000	0.000	0.000
210	A	241	GLU	-1	-0.832	-0.903	63.895	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	242	LYS	1	0.867	0.933	67.106	0.013	0.013	0.000	0.000	0.000	0.000
212	A	243	GLN	0	0.026	0.006	63.219	0.001	0.001	0.000	0.000	0.000	0.000
213	A	244	VAL	0	0.041	0.023	63.627	0.000	0.000	0.000	0.000	0.000	0.000
214	A	245	LYS	1	0.901	0.955	66.017	0.014	0.014	0.000	0.000	0.000	0.000
215	A	246	LYS	1	0.792	0.914	66.494	0.013	0.013	0.000	0.000	0.000	0.000
216	A	247	TYR	0	-0.020	-0.015	64.605	0.001	0.001	0.000	0.000	0.000	0.000
217	A	248	GLY	0	0.018	0.025	66.081	0.000	0.000	0.000	0.000	0.000	0.000
218	A	249	LYS	1	0.930	0.946	61.807	0.018	0.018	0.000	0.000	0.000	0.000
219	A	250	ASP	-1	-0.854	-0.901	60.321	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	251	ILE	0	-0.024	0.004	59.519	0.001	0.001	0.000	0.000	0.000	0.000
221	A	252	ASN	0	0.106	0.057	52.534	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	253	VAL	0	-0.040	-0.016	55.914	0.001	0.001	0.000	0.000	0.000	0.000
223	A	254	PHE	0	-0.007	0.004	48.635	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	255	GLY	0	0.045	0.011	52.702	0.001	0.001	0.000	0.000	0.000	0.000
225	A	256	VAL	0	-0.027	-0.025	50.502	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	257	ASN	0	0.044	0.010	49.566	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	258	GLU	-1	-0.780	-0.888	45.995	-0.034	-0.034	0.000	0.000	0.000	0.000
228	A	259	TYR	0	-0.016	-0.010	50.348	0.000	0.000	0.000	0.000	0.000	0.000
229	A	260	MET	0	-0.054	-0.026	53.833	0.001	0.001	0.000	0.000	0.000	0.000
230	A	261	ASP	-1	-0.747	-0.838	49.341	-0.028	-0.028	0.000	0.000	0.000	0.000
231	A	262	GLU	-1	-0.920	-0.967	52.789	-0.027	-0.027	0.000	0.000	0.000	0.000
232	A	263	VAL	0	-0.060	-0.008	54.514	0.001	0.001	0.000	0.000	0.000	0.000
233	A	264	ILE	0	0.001	0.000	54.957	0.001	0.001	0.000	0.000	0.000	0.000
234	A	265	LEU	0	0.038	0.032	50.683	0.001	0.001	0.000	0.000	0.000	0.000
235	A	266	THR	0	-0.031	-0.036	55.381	0.000	0.000	0.000	0.000	0.000	0.000
236	A	267	LYS	1	0.797	0.897	58.228	0.018	0.018	0.000	0.000	0.000	0.000
237	A	268	ALA	0	0.015	0.009	56.879	0.001	0.001	0.000	0.000	0.000	0.000
238	A	269	LEU	0	0.007	0.008	55.961	0.000	0.000	0.000	0.000	0.000	0.000
239	A	270	GLU	-1	-0.956	-0.970	59.642	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	271	LEU	0	-0.044	-0.037	62.624	0.001	0.001	0.000	0.000	0.000	0.000
241	A	272	LYS	1	0.860	0.936	60.099	0.022	0.022	0.000	0.000	0.000	0.000
242	A	273	TYR	0	-0.055	-0.034	57.420	0.001	0.001	0.000	0.000	0.000	0.000
243	A	274	ILE	0	-0.031	-0.014	53.733	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	275	VAL	0	-0.029	-0.020	51.427	0.001	0.001	0.000	0.000	0.000	0.000
245	A	276	ALA	0	0.043	0.007	49.435	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	277	GLU	-1	-0.832	-0.908	44.669	-0.031	-0.031	0.000	0.000	0.000	0.000
247	A	278	GLN	0	0.014	0.008	46.109	0.001	0.001	0.000	0.000	0.000	0.000
248	A	279	SER	0	-0.025	-0.045	47.113	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	280	ASN	0	-0.035	-0.027	42.577	0.000	0.000	0.000	0.000	0.000	0.000
250	A	281	PRO	0	-0.012	0.016	41.875	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	282	SER	0	0.041	0.000	41.597	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	283	PRO	0	0.066	0.048	40.537	0.002	0.002	0.000	0.000	0.000	0.000
253	A	284	ILE	0	0.004	-0.006	40.858	0.001	0.001	0.000	0.000	0.000	0.000
254	A	285	GLN	0	-0.025	-0.007	43.488	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	286	THR	0	0.020	0.018	45.925	0.000	0.000	0.000	0.000	0.000	0.000
256	A	287	TYR	0	0.045	0.004	47.104	0.002	0.002	0.000	0.000	0.000	0.000
257	A	288	PRO	0	-0.029	-0.010	46.640	0.001	0.001	0.000	0.000	0.000	0.000
258	A	289	SER	0	-0.040	-0.005	49.619	0.001	0.001	0.000	0.000	0.000	0.000
259	A	290	VAL	0	0.038	0.023	52.521	0.001	0.001	0.000	0.000	0.000	0.000
260	A	291	MET	0	-0.028	-0.014	51.243	0.002	0.002	0.000	0.000	0.000	0.000
261	A	292	GLY	0	-0.033	-0.005	53.761	0.000	0.000	0.000	0.000	0.000	0.000
262	A	293	LEU	0	-0.069	-0.031	48.139	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	294	LYS	1	0.888	0.932	47.315	0.043	0.043	0.000	0.000	0.000	0.000
264	A	295	ILE	0	0.052	0.029	43.297	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	296	SER	0	-0.068	-0.021	43.409	0.000	0.000	0.000	0.000	0.000	0.000
266	A	297	GLU	-1	-0.791	-0.917	41.538	-0.051	-0.051	0.000	0.000	0.000	0.000
267	A	298	LYS	1	0.925	0.959	38.521	0.066	0.066	0.000	0.000	0.000	0.000
268	A	299	ASP	-1	-0.840	-0.912	38.507	-0.061	-0.061	0.000	0.000	0.000	0.000
269	A	300	ALA	0	-0.044	-0.011	39.868	0.001	0.001	0.000	0.000	0.000	0.000
270	A	301	GLN	0	0.054	0.029	34.815	0.006	0.006	0.000	0.000	0.000	0.000
271	A	302	ASN	0	-0.006	0.004	35.818	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	303	TYR	0	0.070	-0.002	35.140	0.004	0.004	0.000	0.000	0.000	0.000
273	A	304	ASP	-1	-0.817	-0.894	36.014	-0.062	-0.062	0.000	0.000	0.000	0.000
274	A	305	LYS	1	0.828	0.904	39.095	0.058	0.058	0.000	0.000	0.000	0.000
275	A	306	ILE	0	-0.042	-0.035	40.786	0.004	0.004	0.000	0.000	0.000	0.000
276	A	307	ASN	0	0.072	0.021	40.252	0.005	0.005	0.000	0.000	0.000	0.000
277	A	308	ASP	-1	-0.865	-0.915	42.830	-0.046	-0.046	0.000	0.000	0.000	0.000
278	A	309	MET	0	-0.117	-0.069	45.209	0.002	0.002	0.000	0.000	0.000	0.000
279	A	310	ILE	0	-0.042	-0.005	45.564	0.002	0.002	0.000	0.000	0.000	0.000
280	A	311	SER	0	0.072	0.030	46.663	0.002	0.002	0.000	0.000	0.000	0.000
281	A	312	GLU	-1	-0.910	-0.921	49.294	-0.031	-0.031	0.000	0.000	0.000	0.000
282	A	313	LYS	1	0.936	0.967	51.479	0.033	0.033	0.000	0.000	0.000	0.000
283	A	314	ALA	0	0.054	0.027	51.962	0.002	0.002	0.000	0.000	0.000	0.000
284	A	315	LYS	1	0.813	0.898	51.628	0.033	0.033	0.000	0.000	0.000	0.000
285	A	316	ALA	0	-0.047	-0.017	55.102	0.001	0.001	0.000	0.000	0.000	0.000
286	A	317	PHE	0	-0.040	-0.021	55.771	0.001	0.001	0.000	0.000	0.000	0.000
287	A	318	GLY	0	-0.044	-0.021	58.542	0.001	0.001	0.000	0.000	0.000	0.000
288	A	319	MET	0	-0.062	-0.027	55.397	0.001	0.001	0.000	0.000	0.000	0.000
289	A	320	SER	0	0.036	0.009	53.183	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	321	ASN	0	-0.034	-0.022	51.382	0.001	0.001	0.000	0.000	0.000	0.000
291	A	322	ARG	1	0.778	0.900	52.795	0.022	0.022	0.000	0.000	0.000	0.000
292	A	323	LEU	0	-0.001	-0.002	50.804	0.001	0.001	0.000	0.000	0.000	0.000
293	A	324	GLY	0	0.060	0.033	47.325	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	325	GLY	0	-0.010	-0.008	44.383	0.000	0.000	0.000	0.000	0.000	0.000
295	A	326	TYR	0	-0.004	-0.003	38.723	0.001	0.001	0.000	0.000	0.000	0.000
296	A	327	PRO	0	0.053	0.035	36.471	0.000	0.000	0.000	0.000	0.000	0.000
297	A	328	MET	0	-0.016	-0.004	32.134	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	329	PRO	0	-0.010	0.003	36.916	0.003	0.003	0.000	0.000	0.000	0.000
299	A	330	MET	0	0.040	0.019	34.897	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	331	ASP	-1	-0.896	-0.942	34.696	-0.049	-0.049	0.000	0.000	0.000	0.000
301	A	332	ALA	0	-0.053	-0.036	33.676	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	333	PHE	0	0.048	0.002	30.103	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	334	LEU	0	0.021	0.019	30.079	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	335	PRO	0	-0.002	0.002	28.685	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	336	SER	0	0.008	-0.018	27.030	-0.010	-0.010	0.000	0.000	0.000	0.000
306	A	337	LEU	0	0.037	0.024	25.243	-0.011	-0.011	0.000	0.000	0.000	0.000
307	A	338	ALA	0	0.016	-0.002	24.321	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	339	ILE	0	-0.042	-0.022	22.414	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	340	TYR	0	-0.032	-0.025	20.938	-0.018	-0.018	0.000	0.000	0.000	0.000
310	A	341	LEU	0	0.021	0.013	19.701	-0.020	-0.020	0.000	0.000	0.000	0.000
311	A	342	ALA	0	0.022	0.007	18.573	-0.010	-0.010	0.000	0.000	0.000	0.000
312	A	343	THR	0	-0.032	-0.013	16.280	-0.027	-0.027	0.000	0.000	0.000	0.000
313	A	344	GLU	-1	-0.916	-0.952	14.839	-0.281	-0.281	0.000	0.000	0.000	0.000
314	A	345	MET	0	-0.024	-0.008	14.149	-0.021	-0.021	0.000	0.000	0.000	0.000
315	A	346	VAL	0	-0.020	0.002	11.969	0.002	0.002	0.000	0.000	0.000	0.000
316	A	347	LYS	1	0.831	0.907	10.401	0.369	0.369	0.000	0.000	0.000	0.000
317	A	348	GLN	0	-0.066	-0.036	9.300	-0.144	-0.144	0.000	0.000	0.000	0.000
318	A	349	ASP	-1	-1.005	-0.979	8.955	0.109	0.109	0.000	0.000	0.000	0.000
319	A	350	LEU	0	-0.014	0.010	11.056	0.052	0.052	0.000	0.000	0.000	0.000
320	A	351	THR	0	-0.026	-0.053	14.713	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	352	GLN	0	-0.013	-0.031	17.637	-0.012	-0.012	0.000	0.000	0.000	0.000
322	A	353	GLU	-1	-0.904	-0.940	20.484	0.016	0.016	0.000	0.000	0.000	0.000
323	A	354	ASP	-1	-0.866	-0.918	16.659	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	355	VAL	0	-0.033	-0.026	18.927	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	356	CYS	0	-0.113	-0.035	21.618	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	357	ASP	-1	-0.819	-0.930	25.058	-0.016	-0.016	0.000	0.000	0.000	0.000
327	A	358	PRO	0	-0.023	-0.009	26.987	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	359	ASP	-1	-0.852	-0.918	28.125	-0.030	-0.030	0.000	0.000	0.000	0.000
329	A	360	TYR	0	-0.050	-0.022	19.321	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	361	LEU	0	-0.021	-0.018	24.649	-0.011	-0.011	0.000	0.000	0.000	0.000
331	A	362	GLU	-1	-0.855	-0.913	26.420	-0.043	-0.043	0.000	0.000	0.000	0.000
332	A	363	ALA	0	0.009	0.008	25.487	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	364	PHE	0	-0.033	-0.020	19.826	-0.010	-0.010	0.000	0.000	0.000	0.000
334	A	365	THR	0	-0.023	-0.031	24.627	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	366	GLU	-1	-0.909	-0.957	27.871	-0.061	-0.061	0.000	0.000	0.000	0.000
336	A	367	LEU	0	-0.106	-0.044	21.072	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	368	ARG	1	0.852	0.922	18.846	0.169	0.169	0.000	0.000	0.000	0.000
338	A	369	PHE	0	-0.005	-0.006	25.748	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	370	GLY	0	-0.015	0.017	29.449	0.004	0.004	0.000	0.000	0.000	0.000
340	A	371	ILE	0	-0.084	-0.045	31.416	0.006	0.006	0.000	0.000	0.000	0.000
341	A	372	GLY	0	0.118	0.066	32.297	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	373	SER	0	-0.115	-0.081	31.931	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	374	GLU	-1	-0.910	-0.938	34.320	-0.025	-0.025	0.000	0.000	0.000	0.000
344	A	375	PHE	0	-0.035	-0.029	29.511	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	376	THR	0	0.013	0.012	33.012	0.004	0.004	0.000	0.000	0.000	0.000
346	A	377	PRO	0	-0.002	0.007	31.907	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	378	LEU	0	-0.058	-0.028	33.466	0.001	0.001	0.000	0.000	0.000	0.000
348	A	379	THR	0	-0.016	-0.023	34.815	0.002	0.002	0.000	0.000	0.000	0.000
349	A	380	GLU	-1	-0.912	-0.956	34.187	0.003	0.003	0.000	0.000	0.000	0.000
350	A	381	VAL	0	-0.022	-0.012	32.762	0.001	0.001	0.000	0.000	0.000	0.000
351	A	382	LEU	0	-0.067	-0.018	31.461	0.001	0.001	0.000	0.000	0.000	0.000
352	A	383	TYR	0	0.076	0.026	24.815	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	384	ASN	0	0.048	0.026	26.298	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	385	TYR	0	-0.004	-0.017	27.889	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	386	GLN	0	0.021	0.001	28.466	0.002	0.002	0.000	0.000	0.000	0.000
356	A	387	SER	0	-0.130	-0.060	31.430	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	388	VAL	0	0.049	0.026	32.498	0.000	0.000	0.000	0.000	0.000	0.000
358	A	389	ILE	0	-0.055	-0.016	34.629	0.001	0.001	0.000	0.000	0.000	0.000
359	A	390	LEU	0	0.035	0.014	33.619	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	391	SER	0	0.025	-0.002	36.903	0.005	0.005	0.000	0.000	0.000	0.000
361	A	392	GLN	0	-0.021	-0.021	38.894	0.000	0.000	0.000	0.000	0.000	0.000
362	A	393	LEU	0	-0.008	0.010	41.453	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	394	ILE	0	-0.060	-0.037	43.260	0.002	0.002	0.000	0.000	0.000	0.000
364	A	395	TYR	-1	-0.916	-0.969	44.162	-0.032	-0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:ACE )