FMO DATABASE

FMODB ID: 7M68K

Calculation Name: 3EVT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EVT

Chain ID: A

ChEMBL ID:

UniProt ID: F9URQ7

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptH
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	310
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3954822.7724
FMO2-HF: Nuclear repulsion	3838007.820164
FMO2-HF: Total energy	-116814.952236
FMO2-MP2: Total energy	-117158.670411

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-24.024	-13.266	7.291	-8.278	-9.77	-0.04

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.046

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	4	VAL	0	-0.023	-0.005	3.844	-3.861	-0.864	-0.026	-1.768	-1.203	0.007
4	A	5	LEU	0	-0.033	-0.002	6.764	0.504	0.504	0.000	0.000	0.000	0.000
5	A	6	MET	0	-0.020	-0.019	10.059	-0.174	-0.174	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.004	0.006	12.746	0.092	0.092	0.000	0.000	0.000	0.000
7	A	8	GLN	0	-0.065	-0.021	15.693	0.047	0.047	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.008	0.003	16.693	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.027	0.006	15.798	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.896	0.950	18.968	0.135	0.135	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.040	0.012	19.192	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.860	-0.952	18.560	-0.092	-0.092	0.000	0.000	0.000	0.000
13	A	14	GLN	0	-0.050	-0.013	17.464	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.029	0.016	12.742	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	16	GLN	0	0.080	0.025	13.719	-0.051	-0.051	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.014	0.003	14.699	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.025	0.012	10.737	0.001	0.001	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.016	-0.006	10.028	-0.056	-0.056	0.000	0.000	0.000	0.000
19	A	20	THR	0	-0.062	-0.018	10.785	0.023	0.023	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.031	-0.029	12.232	0.037	0.037	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.033	-0.024	7.128	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.018	0.017	7.651	-0.100	-0.100	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.938	-0.968	5.561	0.004	0.004	0.000	0.000	0.000	0.000
24	A	25	TRP	0	0.004	0.004	2.846	-5.207	-2.355	1.064	-1.120	-2.796	-0.011
25	A	26	THR	0	-0.058	-0.027	3.806	0.197	1.447	0.002	-0.642	-0.609	0.003
26	A	27	PHE	0	0.001	-0.011	5.797	-0.312	-0.312	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.791	0.869	8.486	-0.686	-0.686	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.868	-0.944	10.166	-0.054	-0.054	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.020	-0.013	13.486	0.084	0.084	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.044	-0.006	14.597	0.028	0.028	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.006	0.003	14.007	0.021	0.021	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.039	0.025	10.662	0.131	0.131	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.019	0.016	11.414	-0.096	-0.096	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.041	-0.026	11.467	0.069	0.069	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.054	-0.028	10.878	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.765	-0.889	7.287	1.754	1.754	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.009	0.004	6.849	0.045	0.045	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.726	-0.825	7.563	-0.195	-0.195	0.000	0.000	0.000	0.000
39	A	40	GLN	0	0.021	0.012	3.237	-3.370	-2.260	0.079	-0.410	-0.779	0.003
40	A	41	ILE	0	-0.085	-0.041	2.952	-4.005	-2.886	0.152	-0.713	-0.559	-0.006
41	A	42	GLU	-1	-0.824	-0.901	2.147	-10.919	-9.584	6.021	-3.621	-3.734	-0.036
42	A	43	VAL	0	0.018	0.017	5.166	0.647	0.742	-0.001	-0.004	-0.090	0.000
43	A	44	MET	0	-0.057	-0.010	7.250	0.293	0.293	0.000	0.000	0.000	0.000
44	A	45	TYR	0	0.049	0.018	10.547	0.041	0.041	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.011	-0.004	12.833	0.093	0.093	0.000	0.000	0.000	0.000
46	A	47	ASN	0	0.004	-0.010	15.216	-0.041	-0.041	0.000	0.000	0.000	0.000
47	A	48	HIS	0	0.110	0.048	15.900	0.015	0.015	0.000	0.000	0.000	0.000
48	A	49	PRO	0	-0.012	-0.017	17.896	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.045	0.013	13.221	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.014	0.025	14.273	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.888	0.935	15.564	0.170	0.170	0.000	0.000	0.000	0.000
52	A	53	THR	0	0.013	0.004	15.454	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.018	-0.002	10.446	0.032	0.032	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.015	-0.012	13.359	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.037	-0.005	15.277	0.006	0.006	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.808	0.897	11.899	-0.085	-0.085	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.015	0.002	14.162	-0.068	-0.068	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.060	-0.060	11.881	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.019	0.009	9.557	-0.167	-0.167	0.000	0.000	0.000	0.000
60	A	61	GLN	0	-0.006	-0.017	5.109	-0.082	-0.082	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.013	-0.004	6.639	-0.588	-0.588	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.871	0.932	5.560	2.415	2.415	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.012	0.009	8.806	0.264	0.264	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.012	-0.004	10.014	-0.076	-0.076	0.000	0.000	0.000	0.000
65	A	66	GLN	0	0.046	0.033	12.777	0.031	0.031	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.003	-0.005	14.650	0.034	0.034	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.002	-0.023	17.754	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.042	-0.034	20.138	0.032	0.032	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.040	0.016	22.711	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.003	0.013	25.034	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.036	-0.003	21.349	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.851	-0.919	23.668	-0.153	-0.153	0.000	0.000	0.000	0.000
73	A	74	TYR	0	-0.088	-0.035	23.183	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.011	-0.005	19.058	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.017	0.017	18.787	0.013	0.013	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.056	0.012	20.347	-0.026	-0.026	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.969	0.986	21.216	0.167	0.167	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.016	-0.001	18.659	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.014	0.011	15.355	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	81	GLN	0	0.064	0.044	16.898	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.094	-0.042	18.887	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.033	-0.019	14.089	0.008	0.008	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.011	-0.004	14.160	-0.067	-0.067	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.086	-0.041	12.047	-0.061	-0.061	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.038	0.035	12.252	0.086	0.086	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.025	-0.004	13.639	-0.070	-0.070	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.052	0.043	16.118	0.038	0.038	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.009	-0.003	17.683	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.030	-0.012	20.188	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.002	-0.001	22.408	0.024	0.024	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.108	0.039	25.306	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.031	0.002	24.046	0.005	0.005	0.000	0.000	0.000	0.000
93	A	94	HIS	0	-0.005	-0.004	27.772	0.003	0.003	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.000	0.000	31.377	0.005	0.005	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.845	-0.936	27.461	-0.170	-0.170	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.014	0.010	30.467	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.062	0.032	32.212	0.005	0.005	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.003	-0.003	33.060	0.005	0.005	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.955	-0.976	29.550	-0.131	-0.131	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.008	-0.006	34.272	0.007	0.007	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.005	0.007	37.587	0.005	0.005	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.004	-0.010	33.917	0.004	0.004	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.001	0.015	37.387	0.004	0.004	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.020	0.010	38.974	0.005	0.005	0.000	0.000	0.000	0.000
105	A	106	MET	0	-0.008	0.008	40.050	0.004	0.004	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.004	-0.019	37.191	0.003	0.003	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.074	-0.028	41.468	0.004	0.004	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.085	0.040	43.233	0.003	0.003	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.016	0.018	43.738	0.002	0.002	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.828	0.887	41.213	0.065	0.065	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.042	0.021	44.599	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.028	-0.002	41.504	0.003	0.003	0.000	0.000	0.000	0.000
113	A	114	HIS	0	0.007	-0.005	45.742	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.036	0.007	48.135	0.002	0.002	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.003	-0.011	47.747	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	TRP	0	-0.007	0.002	47.041	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.044	0.022	49.821	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.003	0.006	52.656	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	GLN	0	0.004	0.001	47.812	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.802	0.891	50.420	0.037	0.037	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.069	0.044	54.580	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.021	-0.019	57.616	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.865	0.949	54.522	0.030	0.030	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.013	-0.005	56.059	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	TRP	0	-0.010	-0.004	49.297	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.014	-0.005	53.944	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.009	0.003	49.779	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	PRO	0	-0.010	0.005	54.365	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	MET	0	-0.005	0.001	49.421	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.004	0.000	51.879	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.001	-0.003	47.037	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	SER	0	0.018	0.008	47.121	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.008	0.003	42.074	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	LEU	0	0.068	0.034	38.816	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.020	0.005	39.555	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.014	-0.004	41.107	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.062	-0.040	43.535	0.004	0.004	0.000	0.000	0.000	0.000
138	A	139	GLN	0	0.015	0.012	43.822	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.030	-0.021	39.998	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.024	0.018	43.966	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.032	-0.025	39.537	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	TYR	0	0.060	0.035	43.883	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.029	0.004	42.883	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	THR	0	0.038	0.021	40.000	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	GLY	0	-0.002	0.011	38.324	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	147	GLN	0	0.034	-0.002	30.885	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.045	0.014	34.155	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.036	0.033	35.960	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.021	-0.026	34.022	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.001	-0.007	31.073	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.026	-0.005	32.824	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.027	0.005	35.635	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.017	0.012	30.861	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.836	0.922	28.876	0.151	0.151	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.035	0.018	32.930	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.008	0.015	34.869	0.004	0.004	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.019	-0.001	31.207	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.089	-0.041	33.207	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.014	-0.012	35.624	0.006	0.006	0.000	0.000	0.000	0.000
160	A	161	MET	0	-0.093	-0.029	38.246	0.004	0.004	0.000	0.000	0.000	0.000
161	A	162	HIS	0	-0.039	-0.028	39.765	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.025	-0.034	38.508	0.002	0.002	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.056	0.036	41.638	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.009	-0.009	42.869	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.019	0.001	43.782	0.002	0.002	0.000	0.000	0.000	0.000
166	A	167	ASN	0	-0.051	-0.037	42.864	0.002	0.002	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.002	-0.025	46.236	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.035	-0.036	47.140	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.048	0.037	47.166	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	HIS	0	0.005	0.025	41.807	0.002	0.002	0.000	0.000	0.000	0.000
171	A	172	PRO	0	0.034	0.031	40.264	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.026	-0.022	38.272	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.872	-0.927	32.471	-0.135	-0.135	0.000	0.000	0.000	0.000
174	A	175	HIS	0	-0.040	-0.045	30.036	0.004	0.004	0.000	0.000	0.000	0.000
175	A	176	PHE	0	-0.034	0.002	35.212	0.003	0.003	0.000	0.000	0.000	0.000
176	A	177	HIS	0	0.034	0.044	38.401	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.876	-0.925	40.810	-0.067	-0.067	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.085	-0.069	42.189	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.032	0.022	44.905	0.002	0.002	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.034	0.012	48.017	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	PHE	0	0.022	-0.006	48.058	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.064	-0.022	52.075	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.029	-0.018	52.502	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	THR	0	0.048	0.023	50.841	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.005	0.001	53.264	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.865	-0.931	53.908	-0.048	-0.048	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.009	-0.008	49.502	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.021	-0.019	51.234	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.006	0.020	53.236	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.029	-0.028	51.307	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.012	0.017	49.067	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	ASN	0	0.054	0.033	47.337	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	PHE	0	-0.015	-0.004	44.978	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	ILE	0	0.036	0.020	46.635	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	196	VAL	0	0.013	0.009	41.675	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	ASN	0	-0.005	-0.015	45.105	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.010	0.004	41.006	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.042	-0.017	42.735	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	200	PRO	0	-0.025	-0.003	44.301	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.019	-0.011	46.011	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.053	-0.022	49.571	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	PRO	0	0.045	-0.007	51.945	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	THR	0	-0.006	0.004	54.739	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	THR	0	-0.020	0.002	50.339	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	HIS	0	-0.002	0.007	52.951	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	207	HIS	0	-0.091	-0.070	55.230	0.002	0.002	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.009	0.015	51.311	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	PHE	0	-0.059	-0.040	49.189	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.079	0.024	54.630	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.002	0.000	58.279	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.940	-0.960	60.438	-0.038	-0.038	0.000	0.000	0.000	0.000
212	A	213	LEU	0	0.007	0.005	52.842	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	PHE	0	0.017	-0.012	53.972	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	GLN	0	0.025	0.019	57.786	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	GLN	0	-0.054	-0.032	57.519	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	THR	0	-0.072	-0.014	54.459	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.886	0.927	56.000	0.043	0.043	0.000	0.000	0.000	0.000
218	A	219	GLN	0	-0.065	-0.021	52.601	0.002	0.002	0.000	0.000	0.000	0.000
219	A	220	GLN	0	-0.018	0.008	54.162	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	PRO	0	0.017	0.030	50.590	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	MET	0	-0.028	0.004	46.084	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.012	-0.009	48.741	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	224	ILE	0	-0.020	-0.019	43.270	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	ASN	0	0.039	0.021	46.204	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	226	ILE	0	0.014	0.003	39.941	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.022	0.021	42.675	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.907	0.934	44.630	0.061	0.061	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.054	0.032	47.829	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	PRO	0	0.038	0.011	50.737	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.028	0.012	50.244	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.053	-0.028	51.019	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	ASP	-1	-0.804	-0.882	53.925	-0.037	-0.037	0.000	0.000	0.000	0.000
233	A	234	THR	0	0.025	-0.006	56.609	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	THR	0	-0.002	-0.007	57.724	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.028	0.019	59.322	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.008	0.005	53.681	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	MET	0	-0.035	-0.020	57.612	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	THR	0	0.003	0.009	59.641	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.025	-0.018	58.117	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.037	-0.013	54.608	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.868	-0.922	58.740	-0.033	-0.033	0.000	0.000	0.000	0.000
242	A	243	HIS	0	-0.105	-0.056	62.309	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	HIS	0	-0.028	-0.009	59.324	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	GLN	0	0.007	-0.010	58.899	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.040	-0.021	53.566	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	247	SER	0	-0.015	-0.014	52.441	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	MET	0	-0.038	-0.008	49.826	0.001	0.001	0.000	0.000	0.000	0.000
248	A	249	ALA	0	0.014	0.010	50.121	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	ALA	0	-0.024	0.003	45.619	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.017	-0.016	47.055	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.734	-0.810	42.078	-0.069	-0.069	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.031	0.007	44.952	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	THR	0	-0.045	-0.049	47.500	0.001	0.001	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.873	-0.914	51.288	-0.042	-0.042	0.000	0.000	0.000	0.000
255	A	256	PRO	0	-0.022	-0.018	54.454	0.001	0.001	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.777	-0.874	47.383	-0.055	-0.055	0.000	0.000	0.000	0.000
257	A	258	PRO	0	0.010	-0.028	50.554	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	LEU	0	0.008	0.036	51.809	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	PRO	0	0.014	0.000	53.834	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	THR	0	0.031	0.001	55.097	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.950	-0.956	57.176	-0.030	-0.030	0.000	0.000	0.000	0.000
262	A	263	HIS	0	0.018	0.010	57.145	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	PRO	0	0.020	-0.011	58.661	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.028	-0.003	54.005	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	TRP	0	-0.073	-0.037	50.268	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	267	GLN	0	-0.063	-0.026	55.452	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.737	0.873	55.865	0.038	0.038	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.875	-0.927	54.621	-0.038	-0.038	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.787	-0.894	53.442	-0.042	-0.042	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.010	-0.005	51.707	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	272	LEU	0	-0.060	-0.024	46.019	0.001	0.001	0.000	0.000	0.000	0.000
272	A	273	ILE	0	0.012	0.013	47.999	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	274	THR	0	-0.060	-0.081	43.143	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	PRO	0	-0.030	-0.015	44.033	0.000	0.000	0.000	0.000	0.000	0.000
275	A	276	HIS	0	-0.059	-0.056	41.920	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	277	ILE	0	-0.037	-0.038	39.332	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	278	SER	0	-0.064	-0.026	38.122	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	279	GLY	0	0.025	-0.002	35.871	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	280	GLN	0	-0.066	-0.034	34.909	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.007	0.012	29.335	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	282	ALA	0	-0.004	-0.008	28.323	0.006	0.006	0.000	0.000	0.000	0.000
282	A	283	HIS	0	0.032	0.019	26.524	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	284	PHE	0	0.120	0.042	24.320	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	285	ARG	1	0.936	0.971	22.072	0.089	0.089	0.000	0.000	0.000	0.000
285	A	286	ALA	0	-0.064	-0.040	22.222	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	287	THR	0	0.019	0.017	24.148	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	288	VAL	0	0.018	-0.003	19.322	-0.017	-0.017	0.000	0.000	0.000	0.000
288	A	289	PHE	0	-0.024	-0.004	14.727	-0.025	-0.025	0.000	0.000	0.000	0.000
289	A	290	PRO	0	0.051	0.010	17.270	-0.043	-0.043	0.000	0.000	0.000	0.000
290	A	291	ILE	0	-0.022	0.007	18.090	-0.017	-0.017	0.000	0.000	0.000	0.000
291	A	292	PHE	0	0.025	0.014	9.640	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	293	ALA	0	0.004	0.008	13.566	-0.075	-0.075	0.000	0.000	0.000	0.000
293	A	294	ALA	0	-0.005	0.000	14.057	-0.039	-0.039	0.000	0.000	0.000	0.000
294	A	295	ASN	0	0.000	-0.018	13.834	0.006	0.006	0.000	0.000	0.000	0.000
295	A	296	PHE	0	-0.011	-0.003	5.871	0.034	0.034	0.000	0.000	0.000	0.000
296	A	297	ALA	0	0.033	0.018	10.117	-0.082	-0.082	0.000	0.000	0.000	0.000
297	A	298	GLN	0	-0.093	-0.034	12.231	0.037	0.037	0.000	0.000	0.000	0.000
298	A	299	PHE	0	0.030	0.007	5.358	0.053	0.053	0.000	0.000	0.000	0.000
299	A	300	VAL	0	-0.018	-0.002	6.463	-0.058	-0.058	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.839	0.941	8.776	0.441	0.441	0.000	0.000	0.000	0.000
301	A	302	ASP	-1	-0.828	-0.923	12.285	-0.365	-0.365	0.000	0.000	0.000	0.000
302	A	303	GLY	0	0.000	0.027	10.529	0.028	0.028	0.000	0.000	0.000	0.000
303	A	304	THR	0	-0.098	-0.068	11.527	0.008	0.008	0.000	0.000	0.000	0.000
304	A	305	LEU	0	-0.031	-0.020	12.821	-0.034	-0.034	0.000	0.000	0.000	0.000
305	A	306	VAL	0	0.028	0.000	15.696	0.046	0.046	0.000	0.000	0.000	0.000
306	A	307	ARG	1	0.887	0.948	18.189	0.276	0.276	0.000	0.000	0.000	0.000
307	A	308	ASN	0	-0.063	-0.032	19.059	-0.019	-0.019	0.000	0.000	0.000	0.000
308	A	309	GLN	0	0.027	0.002	17.742	-0.029	-0.029	0.000	0.000	0.000	0.000
309	A	310	VAL	0	-0.049	-0.025	19.434	0.034	0.034	0.000	0.000	0.000	0.000
310	A	311	ASP	-1	-0.958	-0.964	20.484	-0.259	-0.259	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)