FMO DATABASE

FMODB ID: 3QMRL

Calculation Name: 3Q1C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q1C

Chain ID: A

ChEMBL ID:

UniProt ID: B7UMC8

Base Structure: X-ray

Registration Date: 2023-03-14

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	357
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5732780.37402
FMO2-HF: Nuclear repulsion	5591706.733621
FMO2-HF: Total energy	-141073.640399
FMO2-MP2: Total energy	-141478.017974

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:39:SER)

Summations of interaction energy for fragment #1(A:39:SER)

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.
-30.167	-21.384	13.173	-9.658	-12.296	-0.009

Interaction energy analysis for fragmet #1(A:39:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.009

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	41	MET	0	-0.037	0.015	2.136	-9.501	-6.086	4.157	-3.445	-4.127	0.031
4	A	42	ALA	0	0.031	-0.017	2.732	-4.555	-3.048	0.142	-0.649	-1.000	0.005
5	A	43	SER	0	0.001	-0.001	2.374	-4.080	-3.224	1.914	-1.120	-1.649	-0.016
6	A	44	SER	0	0.023	0.011	4.603	-0.660	-0.445	-0.001	-0.011	-0.202	0.000
7	A	45	TRP	0	0.024	0.006	2.360	-5.135	-3.896	6.925	-3.654	-4.510	-0.023
8	A	46	ASP	-1	-0.903	-0.965	3.365	-7.822	-6.271	0.036	-0.779	-0.808	-0.006
9	A	47	GLU	-1	-0.938	-0.970	5.655	-1.937	-1.937	0.000	0.000	0.000	0.000
10	A	48	MET	0	-0.108	-0.017	6.918	0.296	0.296	0.000	0.000	0.000	0.000
11	A	49	SER	0	0.010	-0.024	9.014	-0.047	-0.047	0.000	0.000	0.000	0.000
12	A	50	CYS	0	-0.054	-0.047	10.316	-0.082	-0.082	0.000	0.000	0.000	0.000
13	A	51	ALA	0	0.020	0.014	11.707	0.052	0.052	0.000	0.000	0.000	0.000
14	A	52	GLU	-1	-0.820	-0.889	10.554	-0.823	-0.823	0.000	0.000	0.000	0.000
15	A	53	LYS	1	0.810	0.899	5.298	2.743	2.743	0.000	0.000	0.000	0.000
16	A	54	LEU	0	0.019	0.014	8.597	0.233	0.233	0.000	0.000	0.000	0.000
17	A	55	LEU	0	0.042	0.016	11.478	0.131	0.131	0.000	0.000	0.000	0.000
18	A	56	LYS	1	0.851	0.936	7.592	-0.114	-0.114	0.000	0.000	0.000	0.000
19	A	57	VAL	0	0.008	0.021	8.121	0.217	0.217	0.000	0.000	0.000	0.000
20	A	58	LEU	0	-0.001	-0.004	9.921	0.098	0.098	0.000	0.000	0.000	0.000
21	A	59	SER	0	-0.069	-0.033	11.254	0.031	0.031	0.000	0.000	0.000	0.000
22	A	60	PHE	0	0.019	-0.005	6.686	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	61	GLY	0	0.066	0.044	12.260	0.015	0.015	0.000	0.000	0.000	0.000
24	A	62	LEU	0	-0.004	0.005	13.078	0.096	0.096	0.000	0.000	0.000	0.000
25	A	63	TRP	0	-0.037	-0.040	14.288	0.048	0.048	0.000	0.000	0.000	0.000
26	A	64	ASN	0	-0.030	0.009	11.820	0.110	0.110	0.000	0.000	0.000	0.000
27	A	65	PRO	0	0.008	-0.007	13.543	0.049	0.049	0.000	0.000	0.000	0.000
28	A	66	THR	0	-0.070	-0.046	10.276	0.088	0.088	0.000	0.000	0.000	0.000
29	A	67	TYR	0	-0.015	0.002	8.494	0.214	0.214	0.000	0.000	0.000	0.000
30	A	68	SER	0	-0.017	-0.044	9.204	-0.314	-0.314	0.000	0.000	0.000	0.000
31	A	69	ARG	1	0.867	0.895	11.598	-0.404	-0.404	0.000	0.000	0.000	0.000
32	A	70	SER	0	0.026	0.018	10.460	-0.077	-0.077	0.000	0.000	0.000	0.000
33	A	71	GLU	-1	-0.759	-0.822	6.197	2.404	2.404	0.000	0.000	0.000	0.000
34	A	72	ARG	1	0.907	0.951	9.795	-0.584	-0.584	0.000	0.000	0.000	0.000
35	A	73	GLN	0	-0.052	-0.031	12.915	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	74	SER	0	0.006	-0.007	9.700	-0.088	-0.088	0.000	0.000	0.000	0.000
37	A	75	PHE	0	0.004	-0.022	6.271	-0.166	-0.166	0.000	0.000	0.000	0.000
38	A	76	GLN	0	0.037	0.025	11.662	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	77	GLU	-1	-0.864	-0.915	14.141	-0.104	-0.104	0.000	0.000	0.000	0.000
40	A	78	LEU	0	-0.040	-0.010	9.637	-0.042	-0.042	0.000	0.000	0.000	0.000
41	A	79	LEU	0	0.001	-0.005	14.201	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	80	THR	0	-0.052	-0.037	16.538	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	81	VAL	0	-0.021	0.001	17.220	0.001	0.001	0.000	0.000	0.000	0.000
44	A	82	LEU	0	-0.053	-0.014	17.886	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	83	GLU	-1	-0.754	-0.853	20.777	-0.055	-0.055	0.000	0.000	0.000	0.000
46	A	84	PRO	0	-0.018	0.013	24.549	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	85	VAL	0	-0.034	-0.034	27.033	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	86	TYR	0	-0.035	-0.028	29.495	0.005	0.005	0.000	0.000	0.000	0.000
49	A	87	PRO	0	-0.049	-0.004	31.549	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	88	LEU	0	0.025	0.003	31.822	0.001	0.001	0.000	0.000	0.000	0.000
51	A	89	PRO	0	0.004	-0.016	34.245	0.005	0.005	0.000	0.000	0.000	0.000
52	A	90	ASN	0	-0.070	-0.029	34.747	0.002	0.002	0.000	0.000	0.000	0.000
53	A	91	GLU	-1	-0.768	-0.851	30.225	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	92	LEU	0	-0.017	0.001	29.827	0.003	0.003	0.000	0.000	0.000	0.000
55	A	93	GLY	0	-0.023	-0.026	28.950	0.005	0.005	0.000	0.000	0.000	0.000
56	A	94	ARG	1	0.841	0.898	26.891	0.095	0.095	0.000	0.000	0.000	0.000
57	A	95	VAL	0	0.000	0.006	22.146	0.006	0.006	0.000	0.000	0.000	0.000
58	A	96	SER	0	-0.026	-0.010	23.126	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	97	ALA	0	0.053	0.031	18.602	0.013	0.013	0.000	0.000	0.000	0.000
60	A	98	ARG	1	0.760	0.830	20.015	0.134	0.134	0.000	0.000	0.000	0.000
61	A	99	PHE	0	0.040	0.017	15.235	0.010	0.010	0.000	0.000	0.000	0.000
62	A	100	SER	0	0.039	0.014	16.476	0.007	0.007	0.000	0.000	0.000	0.000
63	A	101	ASP	-1	-0.759	-0.840	13.820	-0.646	-0.646	0.000	0.000	0.000	0.000
64	A	102	GLY	0	0.001	0.002	16.934	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	103	SER	0	-0.056	-0.047	15.364	0.026	0.026	0.000	0.000	0.000	0.000
66	A	104	SER	0	-0.010	-0.034	17.622	0.036	0.036	0.000	0.000	0.000	0.000
67	A	105	LEU	0	-0.029	0.000	15.234	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	106	ARG	1	0.840	0.912	19.497	0.194	0.194	0.000	0.000	0.000	0.000
69	A	107	ILE	0	0.004	0.002	18.516	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	108	SER	0	0.029	0.028	22.886	0.006	0.006	0.000	0.000	0.000	0.000
71	A	109	VAL	0	0.006	0.003	24.805	0.001	0.001	0.000	0.000	0.000	0.000
72	A	110	THR	0	0.061	0.026	27.282	0.003	0.003	0.000	0.000	0.000	0.000
73	A	111	ASN	0	0.049	0.004	30.505	0.006	0.006	0.000	0.000	0.000	0.000
74	A	112	SER	0	-0.068	-0.028	31.049	0.003	0.003	0.000	0.000	0.000	0.000
75	A	113	GLU	-1	-0.806	-0.881	27.544	0.028	0.028	0.000	0.000	0.000	0.000
76	A	114	SER	0	-0.008	0.013	26.711	0.005	0.005	0.000	0.000	0.000	0.000
77	A	115	ILE	0	-0.009	-0.008	21.480	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	116	GLU	-1	-0.953	-0.968	22.840	-0.118	-0.118	0.000	0.000	0.000	0.000
79	A	117	ALA	0	0.017	0.002	19.047	0.003	0.003	0.000	0.000	0.000	0.000
80	A	118	GLU	-1	-0.852	-0.906	21.062	-0.202	-0.202	0.000	0.000	0.000	0.000
81	A	119	ILE	0	0.005	-0.015	15.119	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	120	ARG	1	0.862	0.946	18.697	0.300	0.300	0.000	0.000	0.000	0.000
83	A	121	THR	0	0.043	-0.014	15.763	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	122	PRO	0	0.036	0.013	16.251	0.050	0.050	0.000	0.000	0.000	0.000
85	A	123	ASP	-1	-0.915	-0.919	19.242	-0.439	-0.439	0.000	0.000	0.000	0.000
86	A	124	ASN	0	-0.064	-0.052	21.263	0.041	0.041	0.000	0.000	0.000	0.000
87	A	125	GLU	-1	-0.889	-0.914	20.918	-0.247	-0.247	0.000	0.000	0.000	0.000
88	A	126	LYS	1	0.827	0.889	21.100	0.242	0.242	0.000	0.000	0.000	0.000
89	A	127	ILE	0	-0.003	0.007	18.482	0.008	0.008	0.000	0.000	0.000	0.000
90	A	128	THR	0	0.012	0.014	20.982	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	129	VAL	0	-0.034	-0.016	17.206	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	130	LEU	0	0.029	0.014	20.567	0.011	0.011	0.000	0.000	0.000	0.000
93	A	131	LEU	0	-0.041	-0.021	17.436	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	132	GLU	-1	-0.886	-0.933	18.588	0.066	0.066	0.000	0.000	0.000	0.000
95	A	133	SER	0	0.010	0.016	18.946	0.024	0.024	0.000	0.000	0.000	0.000
96	A	134	ASN	0	-0.031	-0.024	18.614	0.015	0.015	0.000	0.000	0.000	0.000
97	A	135	GLU	-1	-0.859	-0.926	21.564	0.141	0.141	0.000	0.000	0.000	0.000
98	A	136	GLN	0	-0.053	-0.027	18.301	0.001	0.001	0.000	0.000	0.000	0.000
99	A	137	ASN	0	-0.007	-0.009	16.082	0.017	0.017	0.000	0.000	0.000	0.000
100	A	138	ARG	1	0.841	0.910	17.680	-0.141	-0.141	0.000	0.000	0.000	0.000
101	A	139	LEU	0	0.061	0.030	16.239	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	140	LEU	0	0.010	0.003	18.927	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	141	GLN	0	0.010	-0.004	22.100	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	142	SER	0	-0.059	-0.033	18.016	0.010	0.010	0.000	0.000	0.000	0.000
105	A	143	LEU	0	0.019	0.013	19.103	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	144	PRO	0	-0.003	0.017	21.959	0.012	0.012	0.000	0.000	0.000	0.000
107	A	145	ILE	0	-0.020	-0.012	24.970	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	146	ASP	-1	-0.755	-0.872	27.430	0.004	0.004	0.000	0.000	0.000	0.000
109	A	147	ARG	1	0.820	0.863	27.060	-0.044	-0.044	0.000	0.000	0.000	0.000
110	A	148	HIS	0	0.019	0.008	31.430	0.004	0.004	0.000	0.000	0.000	0.000
111	A	149	MET	0	-0.047	-0.028	30.272	0.003	0.003	0.000	0.000	0.000	0.000
112	A	150	PRO	0	-0.007	0.000	34.969	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	151	TYR	0	0.006	0.004	34.900	0.000	0.000	0.000	0.000	0.000	0.000
114	A	152	ILE	0	0.018	0.008	33.035	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	153	GLN	0	-0.003	0.007	26.853	0.001	0.001	0.000	0.000	0.000	0.000
116	A	154	VAL	0	0.003	0.000	28.545	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	155	HIS	0	-0.051	-0.041	23.983	0.022	0.022	0.000	0.000	0.000	0.000
118	A	156	ARG	1	0.823	0.882	22.687	-0.160	-0.160	0.000	0.000	0.000	0.000
119	A	157	ALA	0	0.031	0.021	22.172	0.000	0.000	0.000	0.000	0.000	0.000
120	A	158	LEU	0	0.001	0.010	15.249	0.027	0.027	0.000	0.000	0.000	0.000
121	A	159	SER	0	-0.042	-0.063	16.921	0.022	0.022	0.000	0.000	0.000	0.000
122	A	160	GLU	-1	-0.821	-0.881	19.405	0.265	0.265	0.000	0.000	0.000	0.000
123	A	161	MET	0	0.004	-0.009	22.635	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	162	ASP	-1	-1.023	-0.976	25.347	0.117	0.117	0.000	0.000	0.000	0.000
125	A	163	LEU	0	0.124	0.024	29.073	0.002	0.002	0.000	0.000	0.000	0.000
126	A	164	THR	0	-0.042	-0.002	31.482	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	165	ASP	-1	-0.796	-0.887	30.619	0.051	0.051	0.000	0.000	0.000	0.000
128	A	166	THR	0	0.021	0.001	32.138	0.001	0.001	0.000	0.000	0.000	0.000
129	A	167	THR	0	-0.042	-0.019	28.189	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	168	SER	0	-0.027	-0.017	27.412	0.000	0.000	0.000	0.000	0.000	0.000
131	A	169	MET	0	0.013	0.015	27.695	0.002	0.002	0.000	0.000	0.000	0.000
132	A	170	ARG	1	0.917	0.945	29.224	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	171	ASN	0	-0.002	-0.002	24.115	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	172	LEU	0	-0.003	0.009	24.363	0.001	0.001	0.000	0.000	0.000	0.000
135	A	173	LEU	0	0.020	0.010	25.451	0.000	0.000	0.000	0.000	0.000	0.000
136	A	174	GLY	0	-0.013	-0.001	24.586	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	175	PHE	0	-0.010	-0.006	17.978	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	176	THR	0	0.031	-0.018	22.581	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	177	SER	0	-0.023	-0.023	25.176	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	178	LYS	1	0.799	0.908	21.048	0.047	0.047	0.000	0.000	0.000	0.000
141	A	179	LEU	0	-0.022	0.012	20.515	0.001	0.001	0.000	0.000	0.000	0.000
142	A	180	SER	0	0.028	0.029	23.681	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	181	THR	0	-0.045	-0.016	26.230	0.009	0.009	0.000	0.000	0.000	0.000
144	A	182	THR	0	-0.013	-0.006	29.919	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	183	LEU	0	-0.015	-0.009	33.060	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	184	ILE	0	-0.023	-0.017	36.011	0.004	0.004	0.000	0.000	0.000	0.000
147	A	185	PRO	0	-0.036	-0.002	39.172	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	186	HIS	0	-0.004	-0.008	42.609	0.004	0.004	0.000	0.000	0.000	0.000
149	A	187	ASN	0	-0.004	-0.015	45.279	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	188	ALA	0	0.057	0.010	49.020	0.000	0.000	0.000	0.000	0.000	0.000
151	A	189	GLN	0	-0.041	-0.023	51.530	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	190	THR	0	0.010	0.001	46.374	0.000	0.000	0.000	0.000	0.000	0.000
153	A	191	ASP	-1	-0.798	-0.892	46.345	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	192	PRO	0	-0.025	-0.001	43.158	0.000	0.000	0.000	0.000	0.000	0.000
155	A	193	LEU	0	-0.031	-0.017	45.046	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	194	SER	0	-0.013	0.009	48.537	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	195	GLY	0	-0.017	-0.012	51.674	0.000	0.000	0.000	0.000	0.000	0.000
158	A	196	PRO	0	-0.037	-0.029	54.429	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	197	THR	0	-0.009	-0.010	54.151	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	198	PRO	0	0.054	0.067	50.025	0.000	0.000	0.000	0.000	0.000	0.000
161	A	199	PHE	0	0.048	-0.006	43.755	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	200	SER	0	-0.022	-0.026	48.819	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	201	SER	0	-0.066	-0.040	46.944	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	202	ILE	0	-0.003	0.027	43.359	0.000	0.000	0.000	0.000	0.000	0.000
165	A	203	PHE	0	0.052	0.005	45.528	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	204	MET	0	0.049	0.050	46.853	0.001	0.001	0.000	0.000	0.000	0.000
167	A	205	ASP	-1	-0.733	-0.851	43.278	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	206	THR	0	-0.007	-0.016	41.662	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	207	CYS	0	-0.115	-0.051	42.259	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	208	ARG	1	0.867	0.905	43.585	0.000	0.000	0.000	0.000	0.000	0.000
171	A	209	GLY	0	0.016	0.024	39.648	0.002	0.002	0.000	0.000	0.000	0.000
172	A	210	LEU	0	-0.012	-0.002	37.550	0.000	0.000	0.000	0.000	0.000	0.000
173	A	211	GLY	0	-0.045	-0.030	37.167	0.002	0.002	0.000	0.000	0.000	0.000
174	A	212	ASN	0	-0.080	-0.043	36.003	0.004	0.004	0.000	0.000	0.000	0.000
175	A	213	ALA	0	0.006	0.021	33.905	0.005	0.005	0.000	0.000	0.000	0.000
176	A	214	LYS	1	0.868	0.955	25.763	0.054	0.054	0.000	0.000	0.000	0.000
177	A	215	LEU	0	0.029	0.006	30.528	0.002	0.002	0.000	0.000	0.000	0.000
178	A	216	SER	0	-0.077	-0.052	26.402	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	217	LEU	0	0.028	0.012	29.332	0.006	0.006	0.000	0.000	0.000	0.000
180	A	218	ASN	0	0.030	0.002	29.088	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	219	GLY	0	-0.002	0.003	25.310	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	220	VAL	0	-0.078	-0.022	25.097	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	221	ASP	-1	-0.841	-0.916	26.101	-0.050	-0.050	0.000	0.000	0.000	0.000
184	A	222	ILE	0	0.010	0.001	28.007	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	223	PRO	0	0.062	0.038	29.879	0.009	0.009	0.000	0.000	0.000	0.000
186	A	224	ALA	0	0.046	0.019	31.959	0.001	0.001	0.000	0.000	0.000	0.000
187	A	225	ASN	0	-0.005	-0.022	34.876	0.002	0.002	0.000	0.000	0.000	0.000
188	A	226	ALA	0	0.071	0.040	34.567	0.001	0.001	0.000	0.000	0.000	0.000
189	A	227	GLN	0	-0.018	-0.025	32.964	0.005	0.005	0.000	0.000	0.000	0.000
190	A	228	MET	0	-0.041	-0.019	37.445	0.004	0.004	0.000	0.000	0.000	0.000
191	A	229	LEU	0	0.006	0.014	39.192	0.001	0.001	0.000	0.000	0.000	0.000
192	A	230	LEU	0	0.020	0.011	37.452	0.000	0.000	0.000	0.000	0.000	0.000
193	A	231	ARG	1	0.919	0.956	40.862	0.018	0.018	0.000	0.000	0.000	0.000
194	A	232	ASP	-1	-0.952	-0.980	43.075	-0.025	-0.025	0.000	0.000	0.000	0.000
195	A	233	ALA	0	0.008	0.014	43.385	0.000	0.000	0.000	0.000	0.000	0.000
196	A	234	LEU	0	-0.048	-0.025	41.900	0.000	0.000	0.000	0.000	0.000	0.000
197	A	235	GLY	0	-0.011	-0.005	46.029	0.001	0.001	0.000	0.000	0.000	0.000
198	A	236	LEU	0	-0.071	-0.038	45.369	0.003	0.003	0.000	0.000	0.000	0.000
199	A	237	LYS	1	0.873	0.915	47.387	0.015	0.015	0.000	0.000	0.000	0.000
200	A	238	ASP	-1	-0.795	-0.868	49.855	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	239	THR	0	0.019	-0.015	48.327	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	240	HIS	0	-0.056	-0.023	50.300	0.000	0.000	0.000	0.000	0.000	0.000
203	A	241	SER	0	-0.039	-0.015	50.745	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	242	SER	0	0.006	0.002	50.654	0.001	0.001	0.000	0.000	0.000	0.000
205	A	243	PRO	0	0.021	0.017	47.953	0.000	0.000	0.000	0.000	0.000	0.000
206	A	244	SER	0	0.005	0.012	50.438	0.001	0.001	0.000	0.000	0.000	0.000
207	A	245	ARG	1	0.877	0.885	51.994	0.026	0.026	0.000	0.000	0.000	0.000
208	A	246	ASN	0	-0.001	-0.007	51.921	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	247	VAL	0	0.044	0.041	46.554	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	248	ILE	0	-0.042	-0.007	48.250	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	249	ASP	-1	-0.800	-0.910	49.692	-0.031	-0.031	0.000	0.000	0.000	0.000
212	A	250	HIS	0	-0.045	-0.033	48.782	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	251	GLY	0	0.035	0.045	45.013	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	252	ILE	0	-0.033	-0.019	41.564	0.002	0.002	0.000	0.000	0.000	0.000
215	A	253	SER	0	-0.025	-0.036	44.666	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	254	ARG	1	0.909	0.893	40.932	0.070	0.070	0.000	0.000	0.000	0.000
217	A	255	HIS	0	-0.050	-0.026	43.122	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	256	ASP	-1	-0.767	-0.858	43.420	-0.043	-0.043	0.000	0.000	0.000	0.000
219	A	257	ALA	0	0.012	0.009	39.926	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	258	GLU	-1	-0.888	-0.938	38.711	-0.073	-0.073	0.000	0.000	0.000	0.000
221	A	259	GLN	0	-0.058	-0.028	38.565	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	260	ILE	0	0.010	0.009	36.310	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	261	ALA	0	0.017	0.017	34.506	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	262	ARG	1	0.798	0.885	33.698	0.064	0.064	0.000	0.000	0.000	0.000
225	A	263	GLU	-1	-0.908	-0.947	34.341	-0.059	-0.059	0.000	0.000	0.000	0.000
226	A	264	SER	0	-0.044	-0.024	31.149	0.004	0.004	0.000	0.000	0.000	0.000
227	A	265	SER	0	-0.033	-0.021	26.385	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	266	GLY	0	0.001	-0.009	25.912	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	267	SER	0	-0.016	-0.016	25.815	0.007	0.007	0.000	0.000	0.000	0.000
230	A	268	ASP	-1	-0.861	-0.947	27.582	-0.129	-0.129	0.000	0.000	0.000	0.000
231	A	269	ASN	0	-0.031	-0.023	27.832	0.016	0.016	0.000	0.000	0.000	0.000
232	A	270	GLN	0	0.059	0.041	24.063	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	271	LYS	1	0.890	0.964	29.186	0.121	0.121	0.000	0.000	0.000	0.000
234	A	272	ALA	0	0.029	0.018	32.331	0.009	0.009	0.000	0.000	0.000	0.000
235	A	273	GLU	-1	-0.756	-0.834	29.436	-0.134	-0.134	0.000	0.000	0.000	0.000
236	A	274	VAL	0	-0.008	0.006	31.567	0.008	0.008	0.000	0.000	0.000	0.000
237	A	275	VAL	0	-0.003	-0.009	34.216	0.008	0.008	0.000	0.000	0.000	0.000
238	A	276	GLU	-1	-0.799	-0.866	36.778	-0.073	-0.073	0.000	0.000	0.000	0.000
239	A	277	PHE	0	0.004	0.005	35.401	0.006	0.006	0.000	0.000	0.000	0.000
240	A	278	LEU	0	-0.005	-0.023	37.219	0.006	0.006	0.000	0.000	0.000	0.000
241	A	279	CYS	0	-0.123	-0.040	39.579	0.005	0.005	0.000	0.000	0.000	0.000
242	A	280	HIS	0	0.020	0.011	40.782	0.001	0.001	0.000	0.000	0.000	0.000
243	A	281	PRO	0	-0.043	-0.020	43.371	0.001	0.001	0.000	0.000	0.000	0.000
244	A	282	GLU	-1	-0.776	-0.896	42.249	-0.045	-0.045	0.000	0.000	0.000	0.000
245	A	283	ALA	0	0.019	0.030	39.479	0.001	0.001	0.000	0.000	0.000	0.000
246	A	284	ALA	0	0.009	-0.004	40.415	0.002	0.002	0.000	0.000	0.000	0.000
247	A	285	THR	0	-0.013	-0.047	42.866	0.003	0.003	0.000	0.000	0.000	0.000
248	A	286	ALA	0	0.017	0.036	38.018	0.003	0.003	0.000	0.000	0.000	0.000
249	A	287	ILE	0	-0.007	-0.006	37.309	0.003	0.003	0.000	0.000	0.000	0.000
250	A	288	CYS	0	-0.050	-0.027	39.274	0.004	0.004	0.000	0.000	0.000	0.000
251	A	289	SER	0	0.029	-0.014	41.469	0.003	0.003	0.000	0.000	0.000	0.000
252	A	290	ALA	0	0.021	0.020	36.637	0.003	0.003	0.000	0.000	0.000	0.000
253	A	291	PHE	0	-0.011	-0.008	37.040	0.003	0.003	0.000	0.000	0.000	0.000
254	A	292	TYR	0	-0.027	-0.009	40.172	0.003	0.003	0.000	0.000	0.000	0.000
255	A	293	GLN	0	-0.061	-0.052	41.547	0.003	0.003	0.000	0.000	0.000	0.000
256	A	294	SER	0	-0.016	-0.009	42.761	0.002	0.002	0.000	0.000	0.000	0.000
257	A	295	PHE	0	0.023	0.010	39.059	0.001	0.001	0.000	0.000	0.000	0.000
258	A	296	ASN	0	-0.018	-0.006	39.823	0.001	0.001	0.000	0.000	0.000	0.000
259	A	297	VAL	0	0.037	0.027	40.764	0.004	0.004	0.000	0.000	0.000	0.000
260	A	298	PRO	0	0.017	0.006	41.269	0.003	0.003	0.000	0.000	0.000	0.000
261	A	299	ALA	0	0.049	0.033	38.211	0.003	0.003	0.000	0.000	0.000	0.000
262	A	300	LEU	0	0.008	0.019	40.147	0.004	0.004	0.000	0.000	0.000	0.000
263	A	301	THR	0	-0.097	-0.054	42.536	0.002	0.002	0.000	0.000	0.000	0.000
264	A	302	LEU	0	-0.027	-0.011	39.718	0.001	0.001	0.000	0.000	0.000	0.000
265	A	303	THR	0	-0.025	-0.035	37.893	0.003	0.003	0.000	0.000	0.000	0.000
266	A	304	HIS	0	0.030	0.022	41.181	0.003	0.003	0.000	0.000	0.000	0.000
267	A	305	GLU	-1	-0.913	-0.945	43.738	0.039	0.039	0.000	0.000	0.000	0.000
268	A	306	ARG	1	0.781	0.841	36.250	-0.058	-0.058	0.000	0.000	0.000	0.000
269	A	307	ILE	0	0.024	0.019	38.825	0.003	0.003	0.000	0.000	0.000	0.000
270	A	308	SER	0	-0.021	-0.020	40.817	0.000	0.000	0.000	0.000	0.000	0.000
271	A	309	LYS	1	0.990	0.998	42.135	-0.048	-0.048	0.000	0.000	0.000	0.000
272	A	310	ALA	0	-0.017	-0.001	38.218	0.003	0.003	0.000	0.000	0.000	0.000
273	A	311	SER	0	-0.020	-0.027	40.114	0.001	0.001	0.000	0.000	0.000	0.000
274	A	312	GLU	-1	-0.950	-0.980	42.375	0.043	0.043	0.000	0.000	0.000	0.000
275	A	313	TYR	0	-0.025	-0.019	37.405	0.001	0.001	0.000	0.000	0.000	0.000
276	A	314	ASN	0	0.034	-0.008	37.690	0.007	0.007	0.000	0.000	0.000	0.000
277	A	315	ALA	0	-0.067	-0.004	41.192	0.000	0.000	0.000	0.000	0.000	0.000
278	A	316	GLU	-1	-0.788	-0.862	43.511	0.060	0.060	0.000	0.000	0.000	0.000
279	A	317	ARG	1	0.744	0.826	41.902	-0.065	-0.065	0.000	0.000	0.000	0.000
280	A	318	SER	0	-0.045	-0.008	38.420	0.005	0.005	0.000	0.000	0.000	0.000
281	A	319	LEU	0	-0.058	-0.029	38.646	0.001	0.001	0.000	0.000	0.000	0.000
282	A	320	ASP	-1	-0.829	-0.919	39.782	0.040	0.040	0.000	0.000	0.000	0.000
283	A	321	THR	0	-0.030	-0.023	38.916	0.005	0.005	0.000	0.000	0.000	0.000
284	A	322	PRO	0	-0.012	0.000	35.414	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	323	ASN	0	-0.044	-0.015	38.118	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	324	ALA	0	0.001	-0.002	36.715	0.003	0.003	0.000	0.000	0.000	0.000
287	A	325	CYS	0	-0.045	-0.004	32.355	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	326	ILE	0	0.037	0.002	33.937	0.001	0.001	0.000	0.000	0.000	0.000
289	A	327	ASN	0	-0.032	-0.018	26.446	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	328	ILE	0	0.009	0.012	30.976	0.002	0.002	0.000	0.000	0.000	0.000
291	A	329	SER	0	-0.024	-0.039	27.053	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	330	ILE	0	-0.029	-0.007	30.206	0.004	0.004	0.000	0.000	0.000	0.000
293	A	331	SER	0	0.007	0.000	29.333	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	332	GLN	0	-0.037	-0.023	31.719	0.005	0.005	0.000	0.000	0.000	0.000
295	A	333	SER	0	-0.009	0.000	31.955	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	334	SER	0	0.005	-0.007	32.305	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	335	ASP	-1	-0.957	-0.978	33.908	-0.093	-0.093	0.000	0.000	0.000	0.000
298	A	336	GLY	0	-0.007	0.002	36.187	0.005	0.005	0.000	0.000	0.000	0.000
299	A	337	ASN	0	-0.031	-0.015	35.918	0.001	0.001	0.000	0.000	0.000	0.000
300	A	338	ILE	0	0.026	0.018	35.400	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	339	TYR	0	-0.008	-0.014	31.861	0.006	0.006	0.000	0.000	0.000	0.000
302	A	340	VAL	0	0.026	0.011	33.611	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	341	THR	0	-0.028	-0.019	29.919	0.002	0.002	0.000	0.000	0.000	0.000
304	A	342	SER	0	-0.035	-0.025	31.903	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	343	HIS	0	0.065	0.023	28.674	0.006	0.006	0.000	0.000	0.000	0.000
306	A	344	THR	0	-0.034	-0.015	32.637	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	345	GLY	0	0.002	0.008	32.283	0.003	0.003	0.000	0.000	0.000	0.000
308	A	346	VAL	0	-0.005	-0.007	33.215	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	347	LEU	0	0.021	0.009	33.084	0.004	0.004	0.000	0.000	0.000	0.000
310	A	348	ILE	0	-0.016	-0.013	34.182	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	349	MET	0	-0.013	0.020	35.347	0.007	0.007	0.000	0.000	0.000	0.000
312	A	350	ALA	0	0.030	0.006	34.087	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	351	PRO	0	-0.036	-0.026	35.539	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	352	GLU	-1	-0.924	-0.958	38.126	0.065	0.065	0.000	0.000	0.000	0.000
315	A	353	ASP	-1	-0.921	-0.959	37.009	0.079	0.079	0.000	0.000	0.000	0.000
316	A	354	ARG	1	0.673	0.816	30.857	-0.104	-0.104	0.000	0.000	0.000	0.000
317	A	355	PRO	0	0.035	0.007	36.139	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	356	ASN	0	-0.039	-0.028	36.622	0.003	0.003	0.000	0.000	0.000	0.000
319	A	357	GLU	-1	-0.713	-0.793	30.717	0.137	0.137	0.000	0.000	0.000	0.000
320	A	358	MET	0	-0.016	0.009	33.592	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	359	GLY	0	-0.013	-0.017	30.927	0.009	0.009	0.000	0.000	0.000	0.000
322	A	360	MET	0	-0.045	-0.007	29.616	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	361	LEU	0	0.004	0.010	31.081	0.004	0.004	0.000	0.000	0.000	0.000
324	A	362	THR	0	-0.019	-0.006	29.014	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	363	ASN	0	0.003	-0.007	31.923	0.003	0.003	0.000	0.000	0.000	0.000
326	A	364	ARG	1	0.805	0.881	26.479	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	365	THR	0	0.000	0.002	33.263	0.002	0.002	0.000	0.000	0.000	0.000
328	A	366	SER	0	-0.018	-0.012	33.045	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	367	TYR	0	0.001	-0.024	35.335	0.003	0.003	0.000	0.000	0.000	0.000
330	A	368	GLU	-1	-0.803	-0.891	37.099	-0.052	-0.052	0.000	0.000	0.000	0.000
331	A	369	VAL	0	-0.047	-0.025	38.695	0.005	0.005	0.000	0.000	0.000	0.000
332	A	370	PRO	0	0.006	0.005	40.996	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	371	GLN	0	0.026	0.001	41.268	0.000	0.000	0.000	0.000	0.000	0.000
334	A	372	GLY	0	-0.055	-0.035	44.688	0.002	0.002	0.000	0.000	0.000	0.000
335	A	373	VAL	0	-0.038	0.001	45.400	0.003	0.003	0.000	0.000	0.000	0.000
336	A	374	LYS	1	0.855	0.977	46.100	0.035	0.035	0.000	0.000	0.000	0.000
337	A	375	CYS	0	-0.013	0.012	45.762	0.003	0.003	0.000	0.000	0.000	0.000
338	A	376	THR	0	0.006	-0.014	47.817	0.002	0.002	0.000	0.000	0.000	0.000
339	A	377	ILE	0	0.053	0.018	49.821	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	378	ASP	-1	-0.881	-0.943	50.876	-0.015	-0.015	0.000	0.000	0.000	0.000
341	A	379	GLU	-1	-0.857	-0.899	49.379	-0.027	-0.027	0.000	0.000	0.000	0.000
342	A	380	MET	0	-0.047	-0.020	45.019	0.000	0.000	0.000	0.000	0.000	0.000
343	A	381	VAL	0	-0.004	0.000	47.497	0.000	0.000	0.000	0.000	0.000	0.000
344	A	382	ARG	1	0.799	0.888	49.942	0.026	0.026	0.000	0.000	0.000	0.000
345	A	383	ALA	0	-0.042	-0.024	47.146	0.000	0.000	0.000	0.000	0.000	0.000
346	A	384	LEU	0	-0.032	0.002	42.399	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	385	GLN	0	-0.019	-0.016	42.985	0.003	0.003	0.000	0.000	0.000	0.000
348	A	386	PRO	0	-0.029	-0.003	39.798	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	387	ARG	1	0.824	0.926	32.433	0.021	0.021	0.000	0.000	0.000	0.000
350	A	388	TYR	0	0.063	0.009	37.355	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	389	ALA	0	-0.002	0.010	33.391	0.002	0.002	0.000	0.000	0.000	0.000
352	A	390	ALA	0	0.024	0.013	33.215	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	391	SER	0	0.012	0.012	28.295	0.002	0.002	0.000	0.000	0.000	0.000
354	A	392	GLU	-1	-0.779	-0.819	30.567	0.061	0.061	0.000	0.000	0.000	0.000
355	A	393	THR	0	0.003	0.004	25.122	0.008	0.008	0.000	0.000	0.000	0.000
356	A	394	TYR	0	0.004	-0.016	27.369	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	395	LEU	0	0.061	0.043	24.643	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:SER)