FMO DATABASE

FMODB ID: VKRN1

Calculation Name: 3DDM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DDM

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptAll
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	363
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5462340.486193
FMO2-HF: Nuclear repulsion	5329860.293607
FMO2-HF: Total energy	-132480.192586
FMO2-MP2: Total energy	-132869.136222

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:8:ALA)

Summations of interaction energy for fragment #1(A:8:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.108	-0.046999999999999	0.011	-0.869	-1.203	0.004

Interaction energy analysis for fragmet #1(A:8:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.006

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	10	ILE	0	0.041	0.027	3.875	-0.221	1.381	-0.010	-0.737	-0.856	0.004
4	A	11	THR	0	-0.032	-0.032	5.993	0.527	0.527	0.000	0.000	0.000	0.000
5	A	12	PRO	0	-0.027	-0.012	8.360	0.195	0.195	0.000	0.000	0.000	0.000
6	A	13	ALA	0	0.023	0.013	11.175	0.069	0.069	0.000	0.000	0.000	0.000
7	A	14	ARG	1	0.761	0.850	13.585	0.333	0.333	0.000	0.000	0.000	0.000
8	A	15	VAL	0	0.007	0.003	15.109	-0.050	-0.050	0.000	0.000	0.000	0.000
9	A	16	ARG	1	0.808	0.888	17.484	0.243	0.243	0.000	0.000	0.000	0.000
10	A	17	ALA	0	0.006	0.006	20.302	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	18	HIS	0	-0.043	-0.027	21.780	0.038	0.038	0.000	0.000	0.000	0.000
12	A	19	VAL	0	-0.002	0.004	25.491	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	20	PHE	0	-0.031	-0.018	25.571	0.008	0.008	0.000	0.000	0.000	0.000
14	A	21	ARG	1	0.760	0.816	30.613	0.106	0.106	0.000	0.000	0.000	0.000
15	A	22	TYR	0	0.045	0.037	34.177	0.005	0.005	0.000	0.000	0.000	0.000
16	A	23	PRO	0	-0.005	0.001	35.814	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	24	VAL	0	-0.039	-0.031	39.631	0.006	0.006	0.000	0.000	0.000	0.000
18	A	36	HIS	1	0.940	0.970	41.279	0.075	0.075	0.000	0.000	0.000	0.000
19	A	37	ASP	-1	-0.817	-0.892	37.460	-0.090	-0.090	0.000	0.000	0.000	0.000
20	A	38	ARG	1	0.835	0.907	33.823	0.102	0.102	0.000	0.000	0.000	0.000
21	A	39	PRO	0	0.010	0.012	32.233	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	40	ALA	0	0.017	-0.007	27.584	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	41	VAL	0	0.016	0.002	24.473	0.006	0.006	0.000	0.000	0.000	0.000
24	A	42	LEU	0	0.004	0.019	22.118	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	43	VAL	0	-0.022	-0.018	18.117	0.008	0.008	0.000	0.000	0.000	0.000
26	A	44	GLU	-1	-0.792	-0.856	16.555	-0.252	-0.252	0.000	0.000	0.000	0.000
27	A	45	VAL	0	0.010	-0.013	11.529	0.009	0.009	0.000	0.000	0.000	0.000
28	A	46	GLU	-1	-0.851	-0.907	12.178	-0.316	-0.316	0.000	0.000	0.000	0.000
29	A	47	ASP	-1	-0.731	-0.884	5.842	-1.668	-1.668	0.000	0.000	0.000	0.000
30	A	48	SER	0	-0.036	-0.036	7.326	0.061	0.061	0.000	0.000	0.000	0.000
31	A	49	ASP	-1	-0.860	-0.891	5.655	-0.135	-0.135	0.000	0.000	0.000	0.000
32	A	50	GLY	0	-0.008	0.001	9.062	0.092	0.092	0.000	0.000	0.000	0.000
33	A	51	ALA	0	-0.024	0.002	8.045	0.034	0.034	0.000	0.000	0.000	0.000
34	A	52	VAL	0	0.010	-0.010	10.138	-0.097	-0.097	0.000	0.000	0.000	0.000
35	A	53	GLY	0	-0.024	0.001	11.851	0.016	0.016	0.000	0.000	0.000	0.000
36	A	54	TRP	0	-0.012	-0.032	12.613	0.020	0.020	0.000	0.000	0.000	0.000
37	A	55	GLY	0	0.042	0.008	15.985	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	56	GLU	-1	-0.810	-0.889	18.220	-0.154	-0.154	0.000	0.000	0.000	0.000
39	A	57	VAL	0	0.004	0.018	21.799	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	58	TRP	0	-0.021	-0.008	23.991	0.021	0.021	0.000	0.000	0.000	0.000
41	A	59	CYS	0	-0.021	-0.024	27.130	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	60	ASN	0	-0.037	-0.013	30.130	0.014	0.014	0.000	0.000	0.000	0.000
43	A	61	PHE	0	0.012	0.033	33.200	0.009	0.009	0.000	0.000	0.000	0.000
44	A	62	PRO	0	0.048	0.012	33.931	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	63	ALA	0	0.075	0.027	35.481	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	64	CYS	0	-0.035	-0.009	36.221	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	65	GLY	0	0.066	0.030	33.779	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	66	ALA	0	0.006	0.015	30.254	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	67	GLU	-1	-0.789	-0.899	29.522	-0.140	-0.140	0.000	0.000	0.000	0.000
50	A	68	HIS	0	-0.039	-0.038	30.301	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	69	ARG	1	0.827	0.903	27.033	0.162	0.162	0.000	0.000	0.000	0.000
52	A	70	ALA	0	0.045	0.021	25.581	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	71	ARG	1	0.909	0.956	25.654	0.162	0.162	0.000	0.000	0.000	0.000
54	A	72	LEU	0	0.020	0.035	26.336	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	73	VAL	0	0.025	0.006	20.579	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	74	GLU	-1	-0.816	-0.901	22.126	-0.229	-0.229	0.000	0.000	0.000	0.000
57	A	75	THR	0	-0.116	-0.074	23.777	0.007	0.007	0.000	0.000	0.000	0.000
58	A	76	VAL	0	-0.008	0.007	24.755	0.007	0.007	0.000	0.000	0.000	0.000
59	A	77	LEU	0	-0.012	-0.008	20.122	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	78	ALA	0	0.034	0.020	18.606	-0.043	-0.043	0.000	0.000	0.000	0.000
61	A	79	PRO	0	-0.016	-0.009	18.441	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	80	LEU	0	-0.059	-0.022	19.498	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	81	LEU	0	-0.027	-0.009	13.143	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	82	THR	0	0.026	0.007	14.034	-0.085	-0.085	0.000	0.000	0.000	0.000
65	A	83	ALA	0	-0.050	-0.006	15.402	0.034	0.034	0.000	0.000	0.000	0.000
66	A	84	ARG	1	0.788	0.877	11.935	0.853	0.853	0.000	0.000	0.000	0.000
67	A	85	ALA	0	0.067	0.055	8.342	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	86	PHE	0	-0.030	-0.017	8.427	0.330	0.330	0.000	0.000	0.000	0.000
69	A	87	ALA	0	-0.007	-0.003	5.910	-0.588	-0.588	0.000	0.000	0.000	0.000
70	A	88	ASP	-1	-0.814	-0.904	4.963	-2.597	-2.625	-0.001	-0.010	0.039	0.000
71	A	89	PRO	0	0.042	0.005	7.031	0.310	0.310	0.000	0.000	0.000	0.000
72	A	90	ALA	0	0.066	0.045	10.151	0.191	0.191	0.000	0.000	0.000	0.000
73	A	91	GLN	0	-0.032	-0.020	9.793	0.221	0.221	0.000	0.000	0.000	0.000
74	A	92	ALA	0	0.002	0.001	11.748	0.119	0.119	0.000	0.000	0.000	0.000
75	A	93	PHE	0	0.007	0.002	13.531	0.125	0.125	0.000	0.000	0.000	0.000
76	A	94	ALA	0	0.022	0.010	15.858	0.077	0.077	0.000	0.000	0.000	0.000
77	A	95	HIS	0	-0.034	-0.011	16.109	0.112	0.112	0.000	0.000	0.000	0.000
78	A	96	LEU	0	0.005	-0.001	16.750	0.065	0.065	0.000	0.000	0.000	0.000
79	A	97	GLU	-1	-0.800	-0.881	19.587	-0.280	-0.280	0.000	0.000	0.000	0.000
80	A	98	ALA	0	-0.020	-0.007	21.076	0.038	0.038	0.000	0.000	0.000	0.000
81	A	99	ARG	1	0.834	0.915	20.237	0.374	0.374	0.000	0.000	0.000	0.000
82	A	100	THR	0	-0.022	-0.031	23.337	0.025	0.025	0.000	0.000	0.000	0.000
83	A	101	ALA	0	0.028	0.023	25.679	0.022	0.022	0.000	0.000	0.000	0.000
84	A	102	VAL	0	0.014	-0.006	27.761	0.016	0.016	0.000	0.000	0.000	0.000
85	A	103	LEU	0	0.027	0.019	28.094	0.013	0.013	0.000	0.000	0.000	0.000
86	A	104	ALA	0	0.023	0.022	29.027	0.011	0.011	0.000	0.000	0.000	0.000
87	A	105	ILE	0	-0.024	-0.010	30.994	0.012	0.012	0.000	0.000	0.000	0.000
88	A	106	GLN	0	-0.052	-0.028	33.674	0.013	0.013	0.000	0.000	0.000	0.000
89	A	107	THR	0	-0.039	-0.035	32.689	0.005	0.005	0.000	0.000	0.000	0.000
90	A	108	GLY	0	0.014	0.021	34.980	0.007	0.007	0.000	0.000	0.000	0.000
91	A	109	GLU	-1	-0.842	-0.917	31.239	-0.165	-0.165	0.000	0.000	0.000	0.000
92	A	110	PRO	0	0.004	-0.008	29.286	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	111	GLY	0	0.003	0.006	28.253	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	112	PRO	0	-0.002	-0.002	28.069	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	113	LEU	0	0.031	0.019	26.036	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	114	ALA	0	0.041	0.024	24.039	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	115	GLN	0	0.034	0.030	23.295	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	116	ALA	0	-0.001	-0.008	23.065	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	117	ILE	0	-0.012	-0.015	19.035	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	118	ALA	0	-0.038	-0.001	18.669	-0.056	-0.056	0.000	0.000	0.000	0.000
101	A	119	GLY	0	0.060	0.018	18.596	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	120	LEU	0	-0.007	-0.013	16.228	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	121	ASP	-1	-0.746	-0.841	14.086	-0.795	-0.795	0.000	0.000	0.000	0.000
104	A	122	ILE	0	-0.047	-0.011	13.768	-0.075	-0.075	0.000	0.000	0.000	0.000
105	A	123	ALA	0	-0.002	0.005	14.035	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	124	LEU	0	-0.011	-0.008	10.255	-0.065	-0.065	0.000	0.000	0.000	0.000
107	A	125	CYS	0	-0.027	-0.006	9.098	-0.270	-0.270	0.000	0.000	0.000	0.000
108	A	126	ASP	-1	-0.776	-0.859	10.183	-0.368	-0.368	0.000	0.000	0.000	0.000
109	A	127	LEU	0	0.010	0.010	7.015	0.065	0.065	0.000	0.000	0.000	0.000
110	A	128	ALA	0	-0.011	-0.003	5.452	-0.030	-0.030	0.000	0.000	0.000	0.000
111	A	129	ALA	0	-0.025	-0.009	6.227	0.200	0.200	0.000	0.000	0.000	0.000
112	A	130	ARG	1	0.820	0.875	9.026	0.474	0.474	0.000	0.000	0.000	0.000
113	A	131	ARG	1	0.769	0.859	3.921	0.173	0.660	0.022	-0.122	-0.386	0.000
114	A	132	ALA	0	-0.044	-0.007	6.059	0.525	0.525	0.000	0.000	0.000	0.000
115	A	133	GLY	0	-0.006	0.008	7.017	0.140	0.140	0.000	0.000	0.000	0.000
116	A	134	GLN	0	-0.019	-0.017	9.623	-0.056	-0.056	0.000	0.000	0.000	0.000
117	A	135	PRO	0	-0.011	0.019	12.211	-0.077	-0.077	0.000	0.000	0.000	0.000
118	A	136	LEU	0	-0.002	-0.017	12.615	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	137	TRP	0	0.008	-0.010	14.151	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	138	ALA	0	-0.021	-0.005	14.258	0.004	0.004	0.000	0.000	0.000	0.000
121	A	139	TRP	0	0.016	0.012	6.402	0.090	0.090	0.000	0.000	0.000	0.000
122	A	140	LEU	0	-0.033	-0.007	11.095	-0.055	-0.055	0.000	0.000	0.000	0.000
123	A	141	GLY	0	0.010	0.010	13.442	0.018	0.018	0.000	0.000	0.000	0.000
124	A	142	GLY	0	-0.006	0.000	14.874	0.013	0.013	0.000	0.000	0.000	0.000
125	A	143	SER	0	-0.040	-0.030	17.667	0.021	0.021	0.000	0.000	0.000	0.000
126	A	144	GLY	0	-0.037	-0.023	20.458	0.018	0.018	0.000	0.000	0.000	0.000
127	A	145	ASP	-1	-0.815	-0.894	21.417	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	146	ARG	1	0.936	0.978	22.816	0.009	0.009	0.000	0.000	0.000	0.000
129	A	147	ILE	0	-0.009	0.008	25.016	0.000	0.000	0.000	0.000	0.000	0.000
130	A	148	GLY	0	0.025	0.010	27.973	0.006	0.006	0.000	0.000	0.000	0.000
131	A	149	VAL	0	-0.014	-0.010	29.901	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	150	TYR	0	0.010	0.012	32.320	0.006	0.006	0.000	0.000	0.000	0.000
133	A	151	ALA	0	0.011	0.017	34.499	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	152	SER	0	-0.014	-0.022	34.143	0.004	0.004	0.000	0.000	0.000	0.000
135	A	153	GLY	0	0.002	0.000	36.498	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	154	ILE	0	-0.015	-0.010	39.089	0.001	0.001	0.000	0.000	0.000	0.000
137	A	155	ASN	0	-0.018	-0.028	42.232	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	156	PRO	0	-0.008	0.011	44.794	0.003	0.003	0.000	0.000	0.000	0.000
139	A	157	GLU	-1	-0.825	-0.907	48.110	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	158	ASN	0	-0.015	-0.018	49.380	0.002	0.002	0.000	0.000	0.000	0.000
141	A	159	PRO	0	0.014	0.001	46.902	0.000	0.000	0.000	0.000	0.000	0.000
142	A	160	GLU	-1	-0.784	-0.894	47.052	-0.040	-0.040	0.000	0.000	0.000	0.000
143	A	161	ASP	-1	-0.844	-0.906	48.742	-0.036	-0.036	0.000	0.000	0.000	0.000
144	A	162	VAL	0	-0.029	-0.013	42.950	0.000	0.000	0.000	0.000	0.000	0.000
145	A	163	VAL	0	0.005	0.001	43.938	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	164	ALA	0	0.021	0.015	44.429	0.001	0.001	0.000	0.000	0.000	0.000
147	A	165	ARG	1	0.734	0.823	40.071	0.054	0.054	0.000	0.000	0.000	0.000
148	A	166	LYS	1	0.778	0.870	36.932	0.062	0.062	0.000	0.000	0.000	0.000
149	A	167	ALA	0	0.024	0.010	40.532	0.000	0.000	0.000	0.000	0.000	0.000
150	A	168	ALA	0	-0.024	-0.002	42.526	0.002	0.002	0.000	0.000	0.000	0.000
151	A	169	GLU	-1	-0.811	-0.885	38.274	-0.054	-0.054	0.000	0.000	0.000	0.000
152	A	170	GLY	0	0.018	0.024	38.012	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	171	TYR	0	-0.023	-0.020	33.997	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	172	ARG	1	0.847	0.902	37.694	0.037	0.037	0.000	0.000	0.000	0.000
155	A	173	ALA	0	0.040	0.036	36.629	0.001	0.001	0.000	0.000	0.000	0.000
156	A	174	PHE	0	-0.006	-0.007	38.341	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	175	LYS	1	0.844	0.909	34.759	0.096	0.096	0.000	0.000	0.000	0.000
158	A	176	LEU	0	0.017	0.015	39.923	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	177	LYS	1	0.761	0.860	38.827	0.081	0.081	0.000	0.000	0.000	0.000
160	A	178	VAL	0	-0.042	-0.021	43.494	0.004	0.004	0.000	0.000	0.000	0.000
161	A	179	GLY	0	0.019	-0.001	45.217	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	180	PHE	0	-0.054	-0.015	44.774	0.001	0.001	0.000	0.000	0.000	0.000
163	A	181	ASP	-1	-0.800	-0.922	50.340	-0.041	-0.041	0.000	0.000	0.000	0.000
164	A	182	ASP	-1	-0.722	-0.834	52.875	-0.049	-0.049	0.000	0.000	0.000	0.000
165	A	183	ALA	0	-0.022	-0.015	53.874	0.001	0.001	0.000	0.000	0.000	0.000
166	A	184	ARG	1	0.801	0.906	52.133	0.045	0.045	0.000	0.000	0.000	0.000
167	A	185	ASP	-1	-0.754	-0.890	49.522	-0.054	-0.054	0.000	0.000	0.000	0.000
168	A	186	VAL	0	-0.014	-0.019	50.229	0.000	0.000	0.000	0.000	0.000	0.000
169	A	187	ARG	1	0.925	0.969	52.456	0.039	0.039	0.000	0.000	0.000	0.000
170	A	188	ASN	0	-0.020	-0.010	49.126	0.003	0.003	0.000	0.000	0.000	0.000
171	A	189	ALA	0	0.014	0.004	48.155	0.000	0.000	0.000	0.000	0.000	0.000
172	A	190	LEU	0	-0.012	0.003	49.098	0.001	0.001	0.000	0.000	0.000	0.000
173	A	191	HIS	0	0.009	0.006	52.007	0.002	0.002	0.000	0.000	0.000	0.000
174	A	192	VAL	0	0.004	-0.007	45.905	0.001	0.001	0.000	0.000	0.000	0.000
175	A	193	ARG	1	0.779	0.876	44.497	0.040	0.040	0.000	0.000	0.000	0.000
176	A	194	GLU	-1	-0.944	-0.987	49.208	-0.029	-0.029	0.000	0.000	0.000	0.000
177	A	195	LEU	0	-0.046	-0.012	49.025	0.002	0.002	0.000	0.000	0.000	0.000
178	A	196	LEU	0	-0.047	-0.014	44.352	0.001	0.001	0.000	0.000	0.000	0.000
179	A	197	GLY	0	0.009	0.010	47.599	0.000	0.000	0.000	0.000	0.000	0.000
180	A	198	ALA	0	-0.028	-0.031	48.314	0.000	0.000	0.000	0.000	0.000	0.000
181	A	199	ALA	0	-0.029	-0.016	44.753	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	200	THR	0	-0.035	-0.005	42.530	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	201	PRO	0	0.038	0.025	38.403	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	202	LEU	0	0.018	0.010	40.900	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	203	MET	0	-0.026	0.003	36.423	0.002	0.002	0.000	0.000	0.000	0.000
186	A	204	ALA	0	0.015	0.010	41.064	0.002	0.002	0.000	0.000	0.000	0.000
187	A	205	ASP	-1	-0.773	-0.879	38.234	-0.093	-0.093	0.000	0.000	0.000	0.000
188	A	206	ALA	0	0.043	0.028	40.775	0.002	0.002	0.000	0.000	0.000	0.000
189	A	207	ASN	0	-0.048	-0.014	37.924	0.004	0.004	0.000	0.000	0.000	0.000
190	A	208	GLN	0	-0.009	-0.004	36.989	0.001	0.001	0.000	0.000	0.000	0.000
191	A	209	GLY	0	-0.024	0.001	41.933	0.001	0.001	0.000	0.000	0.000	0.000
192	A	210	TRP	0	-0.056	-0.045	45.420	0.004	0.004	0.000	0.000	0.000	0.000
193	A	211	ASP	-1	-0.827	-0.904	46.241	-0.060	-0.060	0.000	0.000	0.000	0.000
194	A	212	LEU	0	0.055	0.020	47.286	0.001	0.001	0.000	0.000	0.000	0.000
195	A	213	PRO	0	0.005	-0.002	49.005	0.001	0.001	0.000	0.000	0.000	0.000
196	A	214	ARG	1	0.812	0.904	50.098	0.057	0.057	0.000	0.000	0.000	0.000
197	A	215	ALA	0	0.026	0.014	46.438	0.001	0.001	0.000	0.000	0.000	0.000
198	A	216	ARG	1	0.856	0.911	48.482	0.050	0.050	0.000	0.000	0.000	0.000
199	A	217	GLN	0	0.017	0.021	50.316	0.003	0.003	0.000	0.000	0.000	0.000
200	A	218	MET	0	-0.002	0.004	49.189	0.003	0.003	0.000	0.000	0.000	0.000
201	A	219	ALA	0	0.016	0.013	47.283	0.001	0.001	0.000	0.000	0.000	0.000
202	A	220	GLN	0	-0.051	-0.057	48.833	0.001	0.001	0.000	0.000	0.000	0.000
203	A	221	ARG	1	0.741	0.849	52.260	0.045	0.045	0.000	0.000	0.000	0.000
204	A	222	LEU	0	0.015	0.010	46.792	0.001	0.001	0.000	0.000	0.000	0.000
205	A	223	GLY	0	-0.004	0.008	49.283	0.000	0.000	0.000	0.000	0.000	0.000
206	A	224	PRO	0	-0.003	-0.001	49.686	0.000	0.000	0.000	0.000	0.000	0.000
207	A	225	ALA	0	0.015	0.014	48.400	0.001	0.001	0.000	0.000	0.000	0.000
208	A	226	GLN	0	-0.054	-0.026	47.292	0.000	0.000	0.000	0.000	0.000	0.000
209	A	227	LEU	0	0.003	0.016	43.176	0.000	0.000	0.000	0.000	0.000	0.000
210	A	228	ASP	-1	-0.829	-0.918	38.254	-0.055	-0.055	0.000	0.000	0.000	0.000
211	A	229	TRP	0	-0.062	-0.063	34.133	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	230	LEU	0	-0.006	-0.003	40.054	0.002	0.002	0.000	0.000	0.000	0.000
213	A	231	GLU	-1	-0.794	-0.864	35.366	-0.101	-0.101	0.000	0.000	0.000	0.000
214	A	232	GLU	-1	-0.754	-0.877	34.553	-0.117	-0.117	0.000	0.000	0.000	0.000
215	A	233	PRO	0	-0.004	0.005	38.888	0.001	0.001	0.000	0.000	0.000	0.000
216	A	234	LEU	0	0.013	0.010	41.435	0.004	0.004	0.000	0.000	0.000	0.000
217	A	235	ARG	1	0.943	0.967	40.635	0.079	0.079	0.000	0.000	0.000	0.000
218	A	236	ALA	0	0.021	0.011	35.888	0.002	0.002	0.000	0.000	0.000	0.000
219	A	237	ASP	-1	-0.856	-0.919	37.932	-0.093	-0.093	0.000	0.000	0.000	0.000
220	A	238	ARG	1	0.766	0.866	40.135	0.083	0.083	0.000	0.000	0.000	0.000
221	A	239	PRO	0	0.019	0.000	41.010	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	240	ALA	0	0.034	0.008	39.701	0.002	0.002	0.000	0.000	0.000	0.000
223	A	241	ALA	0	0.006	0.008	41.416	0.002	0.002	0.000	0.000	0.000	0.000
224	A	242	GLU	-1	-0.786	-0.890	44.576	-0.068	-0.068	0.000	0.000	0.000	0.000
225	A	243	TRP	0	0.007	0.000	39.017	0.003	0.003	0.000	0.000	0.000	0.000
226	A	244	ALA	0	-0.006	0.000	42.615	0.002	0.002	0.000	0.000	0.000	0.000
227	A	245	GLU	-1	-0.850	-0.915	43.870	-0.050	-0.050	0.000	0.000	0.000	0.000
228	A	246	LEU	0	0.003	-0.004	43.809	0.003	0.003	0.000	0.000	0.000	0.000
229	A	247	ALA	0	-0.033	-0.023	42.069	0.002	0.002	0.000	0.000	0.000	0.000
230	A	248	GLN	0	-0.066	-0.025	44.050	0.004	0.004	0.000	0.000	0.000	0.000
231	A	249	ALA	0	-0.027	-0.008	47.185	0.003	0.003	0.000	0.000	0.000	0.000
232	A	250	ALA	0	0.008	0.012	45.085	0.002	0.002	0.000	0.000	0.000	0.000
233	A	251	PRO	0	-0.043	-0.020	46.703	0.000	0.000	0.000	0.000	0.000	0.000
234	A	252	MET	0	-0.017	0.021	43.425	0.001	0.001	0.000	0.000	0.000	0.000
235	A	253	PRO	0	-0.017	-0.006	38.788	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	254	LEU	0	0.031	0.015	39.566	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	255	ALA	0	0.002	-0.002	35.336	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	256	GLY	0	0.043	0.005	34.155	0.003	0.003	0.000	0.000	0.000	0.000
239	A	257	GLY	0	-0.020	-0.016	30.461	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	258	GLU	-1	-0.763	-0.854	29.853	-0.152	-0.152	0.000	0.000	0.000	0.000
241	A	259	ASN	0	-0.115	-0.071	31.153	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	260	ILE	0	-0.005	0.009	29.648	0.007	0.007	0.000	0.000	0.000	0.000
243	A	261	ALA	0	0.000	-0.004	27.149	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	262	GLY	0	0.045	0.025	25.371	0.010	0.010	0.000	0.000	0.000	0.000
245	A	263	VAL	0	0.009	-0.004	23.444	0.012	0.012	0.000	0.000	0.000	0.000
246	A	264	ALA	0	0.085	0.042	25.435	0.013	0.013	0.000	0.000	0.000	0.000
247	A	265	ALA	0	-0.022	0.014	28.970	0.015	0.015	0.000	0.000	0.000	0.000
248	A	266	PHE	0	0.036	0.002	26.400	0.013	0.013	0.000	0.000	0.000	0.000
249	A	267	GLU	-1	-0.909	-0.957	26.909	-0.167	-0.167	0.000	0.000	0.000	0.000
250	A	268	THR	0	-0.029	-0.025	29.684	0.014	0.014	0.000	0.000	0.000	0.000
251	A	269	ALA	0	-0.003	-0.003	31.871	0.009	0.009	0.000	0.000	0.000	0.000
252	A	270	LEU	0	-0.041	-0.025	28.091	0.009	0.009	0.000	0.000	0.000	0.000
253	A	271	ALA	0	-0.039	-0.017	32.116	0.008	0.008	0.000	0.000	0.000	0.000
254	A	272	ALA	0	-0.008	-0.002	34.643	0.007	0.007	0.000	0.000	0.000	0.000
255	A	273	ARG	1	0.794	0.893	33.749	0.084	0.084	0.000	0.000	0.000	0.000
256	A	274	SER	0	-0.004	-0.004	36.782	0.002	0.002	0.000	0.000	0.000	0.000
257	A	275	LEU	0	-0.021	0.009	34.054	0.003	0.003	0.000	0.000	0.000	0.000
258	A	276	ARG	1	0.935	0.957	35.063	0.063	0.063	0.000	0.000	0.000	0.000
259	A	277	VAL	0	-0.012	-0.003	32.712	0.002	0.002	0.000	0.000	0.000	0.000
260	A	278	MET	0	-0.002	-0.004	29.443	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	279	GLN	0	-0.085	-0.070	28.719	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	280	PRO	0	0.008	0.007	24.513	0.001	0.001	0.000	0.000	0.000	0.000
263	A	281	ASP	-1	-0.800	-0.902	25.247	-0.204	-0.204	0.000	0.000	0.000	0.000
264	A	282	LEU	0	0.024	-0.002	19.001	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	283	ALA	0	0.009	0.009	21.053	-0.036	-0.036	0.000	0.000	0.000	0.000
266	A	284	LYS	1	0.716	0.835	23.120	0.157	0.157	0.000	0.000	0.000	0.000
267	A	285	TRP	0	-0.013	-0.031	22.344	0.009	0.009	0.000	0.000	0.000	0.000
268	A	286	GLY	0	0.012	0.014	20.328	0.001	0.001	0.000	0.000	0.000	0.000
269	A	287	GLY	0	0.068	0.040	17.589	-0.053	-0.053	0.000	0.000	0.000	0.000
270	A	288	PHE	0	-0.004	-0.027	14.495	0.054	0.054	0.000	0.000	0.000	0.000
271	A	289	SER	0	-0.053	-0.057	13.490	0.010	0.010	0.000	0.000	0.000	0.000
272	A	290	GLY	0	-0.028	-0.005	15.386	0.032	0.032	0.000	0.000	0.000	0.000
273	A	291	CYS	0	-0.054	-0.019	19.135	0.050	0.050	0.000	0.000	0.000	0.000
274	A	292	LEU	0	0.007	0.004	14.936	0.039	0.039	0.000	0.000	0.000	0.000
275	A	293	PRO	0	-0.021	-0.012	17.577	0.041	0.041	0.000	0.000	0.000	0.000
276	A	294	VAL	0	0.019	0.020	20.183	0.031	0.031	0.000	0.000	0.000	0.000
277	A	295	ALA	0	0.033	0.023	21.936	0.023	0.023	0.000	0.000	0.000	0.000
278	A	296	ARG	1	0.840	0.899	16.081	0.216	0.216	0.000	0.000	0.000	0.000
279	A	297	ALA	0	-0.008	0.006	23.172	0.020	0.020	0.000	0.000	0.000	0.000
280	A	298	VAL	0	-0.002	-0.011	25.570	0.015	0.015	0.000	0.000	0.000	0.000
281	A	299	VAL	0	-0.011	-0.003	26.204	0.012	0.012	0.000	0.000	0.000	0.000
282	A	300	ALA	0	-0.018	-0.006	26.265	0.012	0.012	0.000	0.000	0.000	0.000
283	A	301	ALA	0	-0.022	0.009	28.276	0.010	0.010	0.000	0.000	0.000	0.000
284	A	302	GLY	0	0.021	0.015	31.167	0.005	0.005	0.000	0.000	0.000	0.000
285	A	303	LEU	0	-0.065	-0.028	31.605	0.005	0.005	0.000	0.000	0.000	0.000
286	A	304	ARG	1	0.831	0.907	31.210	0.067	0.067	0.000	0.000	0.000	0.000
287	A	305	TYR	0	0.062	0.029	23.539	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	306	CYS	0	-0.063	-0.019	28.667	0.007	0.007	0.000	0.000	0.000	0.000
289	A	307	PRO	0	0.041	0.043	25.340	0.002	0.002	0.000	0.000	0.000	0.000
290	A	308	HIS	0	-0.017	-0.017	28.046	0.008	0.008	0.000	0.000	0.000	0.000
291	A	309	TYR	0	-0.074	-0.047	26.265	-0.013	-0.013	0.000	0.000	0.000	0.000
292	A	310	LEU	0	0.009	0.009	28.963	0.010	0.010	0.000	0.000	0.000	0.000
293	A	311	GLY	0	0.027	0.034	28.684	0.005	0.005	0.000	0.000	0.000	0.000
294	A	312	ALA	0	-0.029	-0.020	26.568	0.013	0.013	0.000	0.000	0.000	0.000
295	A	313	GLY	0	0.014	0.000	25.881	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	314	ILE	0	-0.002	0.010	19.597	0.000	0.000	0.000	0.000	0.000	0.000
297	A	315	GLY	0	0.060	0.021	21.227	-0.018	-0.018	0.000	0.000	0.000	0.000
298	A	316	LEU	0	-0.004	0.012	23.092	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	317	GLN	0	0.016	-0.004	20.742	0.019	0.019	0.000	0.000	0.000	0.000
300	A	318	ALA	0	0.004	0.005	19.118	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	319	SER	0	0.012	-0.016	20.041	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	320	ALA	0	-0.017	-0.008	22.939	0.007	0.007	0.000	0.000	0.000	0.000
303	A	321	HIS	0	0.037	0.002	17.792	0.009	0.009	0.000	0.000	0.000	0.000
304	A	322	LEU	0	0.008	0.006	18.237	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	323	LEU	0	-0.039	-0.013	19.961	0.010	0.010	0.000	0.000	0.000	0.000
306	A	324	ALA	0	-0.032	-0.014	20.784	0.013	0.013	0.000	0.000	0.000	0.000
307	A	325	ALA	0	-0.005	0.003	17.727	0.018	0.018	0.000	0.000	0.000	0.000
308	A	326	VAL	0	-0.088	-0.036	19.563	0.002	0.002	0.000	0.000	0.000	0.000
309	A	327	PRO	0	0.070	0.045	22.629	0.002	0.002	0.000	0.000	0.000	0.000
310	A	328	GLY	0	0.015	-0.001	25.691	0.002	0.002	0.000	0.000	0.000	0.000
311	A	329	LEU	0	-0.022	-0.020	27.331	0.006	0.006	0.000	0.000	0.000	0.000
312	A	330	ALA	0	0.020	0.016	30.441	0.006	0.006	0.000	0.000	0.000	0.000
313	A	331	SER	0	-0.026	-0.030	32.659	0.004	0.004	0.000	0.000	0.000	0.000
314	A	332	PRO	0	-0.012	0.004	30.857	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	333	GLY	0	0.062	0.038	28.969	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	334	LEU	0	-0.063	-0.045	29.992	0.006	0.006	0.000	0.000	0.000	0.000
317	A	335	LEU	0	0.022	0.009	26.418	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	336	GLY	0	0.001	-0.021	29.390	0.008	0.008	0.000	0.000	0.000	0.000
319	A	337	VAL	0	-0.006	-0.010	30.094	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	338	ASP	-1	-0.792	-0.883	32.017	-0.088	-0.088	0.000	0.000	0.000	0.000
321	A	339	ALA	0	0.028	0.015	34.253	0.004	0.004	0.000	0.000	0.000	0.000
322	A	340	ASN	0	-0.034	-0.006	37.355	0.009	0.009	0.000	0.000	0.000	0.000
323	A	341	ASP	-1	-0.808	-0.861	36.591	-0.063	-0.063	0.000	0.000	0.000	0.000
324	A	342	ASN	0	0.020	-0.014	31.705	0.001	0.001	0.000	0.000	0.000	0.000
325	A	343	PRO	0	0.023	0.023	33.037	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	344	LEU	0	0.038	0.022	29.539	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	345	ARG	1	0.870	0.923	28.386	0.079	0.079	0.000	0.000	0.000	0.000
328	A	346	SER	0	-0.003	0.001	28.511	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	347	LEU	0	-0.028	-0.011	29.110	0.003	0.003	0.000	0.000	0.000	0.000
330	A	348	LEU	0	-0.030	-0.002	23.944	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	349	SER	0	-0.022	-0.034	24.202	-0.012	-0.012	0.000	0.000	0.000	0.000
332	A	350	PRO	0	0.035	0.022	23.512	0.008	0.008	0.000	0.000	0.000	0.000
333	A	351	ALA	0	0.041	0.029	24.528	0.011	0.011	0.000	0.000	0.000	0.000
334	A	352	LEU	0	0.006	0.006	26.367	0.008	0.008	0.000	0.000	0.000	0.000
335	A	353	ALA	0	-0.034	-0.008	29.256	0.006	0.006	0.000	0.000	0.000	0.000
336	A	354	THR	0	-0.062	-0.043	27.606	0.007	0.007	0.000	0.000	0.000	0.000
337	A	355	LEU	0	-0.042	-0.012	30.682	0.002	0.002	0.000	0.000	0.000	0.000
338	A	356	HIS	0	0.043	0.018	33.114	0.002	0.002	0.000	0.000	0.000	0.000
339	A	357	GLU	-1	-0.852	-0.885	34.946	-0.027	-0.027	0.000	0.000	0.000	0.000
340	A	358	GLY	0	0.041	0.030	35.960	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	359	ARG	1	0.719	0.811	31.382	0.026	0.026	0.000	0.000	0.000	0.000
342	A	360	ILE	0	0.020	0.023	26.853	0.001	0.001	0.000	0.000	0.000	0.000
343	A	361	THR	0	-0.040	-0.035	26.250	0.001	0.001	0.000	0.000	0.000	0.000
344	A	362	LEU	0	-0.006	-0.003	21.103	0.001	0.001	0.000	0.000	0.000	0.000
345	A	363	GLY	0	0.006	0.006	21.652	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	364	GLY	0	-0.003	-0.016	18.661	-0.008	-0.008	0.000	0.000	0.000	0.000
347	A	365	ALA	0	-0.020	0.001	17.344	0.016	0.016	0.000	0.000	0.000	0.000
348	A	366	PRO	0	0.026	0.008	12.847	-0.027	-0.027	0.000	0.000	0.000	0.000
349	A	367	GLY	0	0.038	0.017	12.742	-0.024	-0.024	0.000	0.000	0.000	0.000
350	A	368	LEU	0	0.001	-0.016	13.523	0.040	0.040	0.000	0.000	0.000	0.000
351	A	369	GLY	0	-0.019	0.005	16.637	0.027	0.027	0.000	0.000	0.000	0.000
352	A	370	VAL	0	-0.042	-0.018	18.267	0.023	0.023	0.000	0.000	0.000	0.000
353	A	371	THR	0	0.016	0.003	18.068	-0.036	-0.036	0.000	0.000	0.000	0.000
354	A	372	PRO	0	-0.002	0.020	19.610	0.021	0.021	0.000	0.000	0.000	0.000
355	A	373	ASP	-1	-0.780	-0.880	22.618	-0.088	-0.088	0.000	0.000	0.000	0.000
356	A	374	LEU	0	-0.013	-0.022	22.294	0.005	0.005	0.000	0.000	0.000	0.000
357	A	375	ALA	0	-0.018	0.008	25.818	0.001	0.001	0.000	0.000	0.000	0.000
358	A	376	ALA	0	0.024	0.000	28.911	0.003	0.003	0.000	0.000	0.000	0.000
359	A	377	LEU	0	-0.005	-0.005	25.760	0.003	0.003	0.000	0.000	0.000	0.000
360	A	378	ARG	1	0.836	0.898	26.327	0.133	0.133	0.000	0.000	0.000	0.000
361	A	379	ALA	0	-0.016	-0.002	31.942	0.003	0.003	0.000	0.000	0.000	0.000
362	A	380	ALA	0	-0.017	0.006	33.080	0.004	0.004	0.000	0.000	0.000	0.000
363	A	381	CYS	0	-0.089	-0.035	32.907	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ALA)