FMO DATABASE

FMODB ID: 72VYK

Calculation Name: 2CV6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CV6

Chain ID: A

ChEMBL ID:

UniProt ID: Q198W5

Base Structure: X-ray

Registration Date: 2023-09-19

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	366
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6065891.861713
FMO2-HF: Nuclear repulsion	5920676.439524
FMO2-HF: Total energy	-145215.422189
FMO2-MP2: Total energy	-145649.096586

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:7:SER)

Summations of interaction energy for fragment #1(A:7: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.
1.09	4.395	0.071	-1.247	-2.129	-0.002

Interaction energy analysis for fragmet #1(A:7:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.000

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	9	SER	0	0.030	0.031	3.798	-0.395	1.428	-0.022	-0.846	-0.955	-0.001
4	A	10	ARG	1	0.947	0.966	5.659	1.209	1.209	0.000	0.000	0.000	0.000
5	A	11	GLY	0	0.038	0.017	8.750	0.100	0.100	0.000	0.000	0.000	0.000
6	A	12	LYS	1	0.959	0.979	12.001	0.311	0.311	0.000	0.000	0.000	0.000
7	A	13	ASN	0	0.000	0.001	6.797	-0.173	-0.173	0.000	0.000	0.000	0.000
8	A	14	ASN	0	0.025	0.006	9.208	-0.060	-0.060	0.000	0.000	0.000	0.000
9	A	15	PRO	0	0.005	-0.007	9.267	0.145	0.145	0.000	0.000	0.000	0.000
10	A	16	PHE	0	0.020	0.009	10.321	0.100	0.100	0.000	0.000	0.000	0.000
11	A	17	TYR	0	-0.046	-0.024	13.647	0.033	0.033	0.000	0.000	0.000	0.000
12	A	18	PHE	0	-0.022	-0.017	15.375	0.003	0.003	0.000	0.000	0.000	0.000
13	A	19	ASN	0	-0.039	-0.004	18.480	0.009	0.009	0.000	0.000	0.000	0.000
14	A	20	SER	0	0.127	0.021	20.133	0.015	0.015	0.000	0.000	0.000	0.000
15	A	21	ASP	-1	-0.893	-0.930	23.914	-0.179	-0.179	0.000	0.000	0.000	0.000
16	A	22	ARG	1	0.806	0.884	19.636	0.216	0.216	0.000	0.000	0.000	0.000
17	A	23	TRP	0	-0.037	-0.025	16.880	0.012	0.012	0.000	0.000	0.000	0.000
18	A	24	PHE	0	0.021	0.031	22.898	0.008	0.008	0.000	0.000	0.000	0.000
19	A	25	HIS	0	-0.027	-0.008	26.412	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	26	THR	0	-0.040	-0.024	29.268	0.004	0.004	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.039	-0.030	32.661	0.002	0.002	0.000	0.000	0.000	0.000
22	A	28	PHE	0	0.042	0.016	35.482	0.005	0.005	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.949	0.961	32.815	0.089	0.089	0.000	0.000	0.000	0.000
24	A	30	ASN	0	0.012	0.015	38.681	0.000	0.000	0.000	0.000	0.000	0.000
25	A	31	GLN	0	0.021	0.003	40.843	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	32	PHE	0	0.040	0.019	43.078	0.000	0.000	0.000	0.000	0.000	0.000
27	A	33	GLY	0	0.079	0.056	39.303	0.000	0.000	0.000	0.000	0.000	0.000
28	A	34	HIS	0	-0.045	-0.016	33.179	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	35	LEU	0	0.035	0.024	34.548	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	36	ARG	1	0.818	0.900	27.325	0.139	0.139	0.000	0.000	0.000	0.000
31	A	37	VAL	0	-0.005	-0.008	29.000	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	38	LEU	0	0.014	0.036	22.381	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	39	GLN	0	-0.006	-0.012	22.875	0.000	0.000	0.000	0.000	0.000	0.000
34	A	40	ARG	1	0.833	0.892	23.551	0.122	0.122	0.000	0.000	0.000	0.000
35	A	41	PHE	0	0.080	0.036	20.165	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	42	ASP	-1	-0.789	-0.879	19.308	-0.162	-0.162	0.000	0.000	0.000	0.000
37	A	43	GLN	0	-0.060	-0.031	19.631	0.010	0.010	0.000	0.000	0.000	0.000
38	A	44	ARG	1	0.869	0.929	14.035	0.427	0.427	0.000	0.000	0.000	0.000
39	A	45	SER	0	0.060	0.028	12.711	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	46	LYS	1	0.885	0.945	15.495	0.172	0.172	0.000	0.000	0.000	0.000
41	A	47	GLN	0	0.062	0.039	10.109	0.018	0.018	0.000	0.000	0.000	0.000
42	A	48	MET	0	-0.042	-0.022	15.228	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	49	GLN	0	0.010	-0.002	18.447	0.007	0.007	0.000	0.000	0.000	0.000
44	A	50	ASN	0	0.032	0.000	21.131	0.010	0.010	0.000	0.000	0.000	0.000
45	A	51	LEU	0	0.021	0.017	20.370	0.007	0.007	0.000	0.000	0.000	0.000
46	A	52	GLU	-1	-0.891	-0.907	23.718	-0.103	-0.103	0.000	0.000	0.000	0.000
47	A	53	ASN	0	-0.029	-0.021	25.189	0.010	0.010	0.000	0.000	0.000	0.000
48	A	54	TYR	0	0.042	0.031	26.356	0.005	0.005	0.000	0.000	0.000	0.000
49	A	55	ARG	1	0.804	0.903	26.623	0.114	0.114	0.000	0.000	0.000	0.000
50	A	56	VAL	0	0.046	0.025	25.407	0.005	0.005	0.000	0.000	0.000	0.000
51	A	57	VAL	0	-0.046	-0.027	28.151	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	58	GLU	-1	-0.758	-0.866	27.905	-0.142	-0.142	0.000	0.000	0.000	0.000
53	A	59	PHE	0	-0.037	-0.026	31.897	0.004	0.004	0.000	0.000	0.000	0.000
54	A	60	ASN	0	-0.009	-0.002	35.075	0.002	0.002	0.000	0.000	0.000	0.000
55	A	61	SER	0	-0.020	-0.007	36.927	0.003	0.003	0.000	0.000	0.000	0.000
56	A	62	LYS	1	0.961	0.970	40.688	0.064	0.064	0.000	0.000	0.000	0.000
57	A	63	PRO	0	-0.004	0.023	42.926	0.001	0.001	0.000	0.000	0.000	0.000
58	A	64	ASN	0	-0.023	-0.042	45.874	0.002	0.002	0.000	0.000	0.000	0.000
59	A	65	THR	0	-0.020	-0.016	44.921	0.000	0.000	0.000	0.000	0.000	0.000
60	A	66	LEU	0	-0.017	-0.015	46.692	0.000	0.000	0.000	0.000	0.000	0.000
61	A	67	LEU	0	-0.085	-0.019	40.891	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	68	LEU	0	0.009	-0.019	44.829	0.002	0.002	0.000	0.000	0.000	0.000
63	A	69	PRO	0	0.022	0.003	45.898	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	70	HIS	1	0.831	0.921	40.365	0.063	0.063	0.000	0.000	0.000	0.000
65	A	71	HIS	0	0.037	0.029	43.536	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	72	ALA	0	0.047	0.025	38.643	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.808	-0.888	38.366	-0.063	-0.063	0.000	0.000	0.000	0.000
68	A	74	ALA	0	-0.004	-0.023	35.455	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	75	ASP	-1	-0.776	-0.859	36.494	-0.059	-0.059	0.000	0.000	0.000	0.000
70	A	76	PHE	0	0.027	-0.014	34.294	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	77	LEU	0	-0.003	0.022	32.637	0.004	0.004	0.000	0.000	0.000	0.000
72	A	78	LEU	0	-0.029	-0.023	34.390	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	79	VAL	0	0.023	0.011	32.998	0.004	0.004	0.000	0.000	0.000	0.000
74	A	80	VAL	0	-0.005	0.000	35.251	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	81	LEU	0	-0.042	-0.013	30.320	0.001	0.001	0.000	0.000	0.000	0.000
76	A	82	ASN	0	-0.001	-0.018	34.470	0.000	0.000	0.000	0.000	0.000	0.000
77	A	83	GLY	0	0.066	0.047	37.065	0.000	0.000	0.000	0.000	0.000	0.000
78	A	84	ARG	1	0.798	0.885	40.787	0.048	0.048	0.000	0.000	0.000	0.000
79	A	85	ALA	0	0.002	0.002	42.179	0.000	0.000	0.000	0.000	0.000	0.000
80	A	86	VAL	0	-0.029	-0.020	44.103	0.001	0.001	0.000	0.000	0.000	0.000
81	A	87	LEU	0	-0.028	-0.003	42.083	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	88	THR	0	-0.015	-0.001	45.655	0.003	0.003	0.000	0.000	0.000	0.000
83	A	89	LEU	0	0.007	0.007	44.327	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	90	VAL	0	-0.044	-0.032	48.321	0.002	0.002	0.000	0.000	0.000	0.000
85	A	91	ASN	0	-0.010	-0.005	49.947	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	92	PRO	0	-0.031	-0.025	52.371	0.001	0.001	0.000	0.000	0.000	0.000
87	A	93	ASP	-1	-0.901	-0.946	54.823	-0.031	-0.031	0.000	0.000	0.000	0.000
88	A	94	GLY	0	0.012	0.005	55.442	0.001	0.001	0.000	0.000	0.000	0.000
89	A	95	ARG	1	0.898	0.950	53.293	0.033	0.033	0.000	0.000	0.000	0.000
90	A	96	ASP	-1	-0.875	-0.935	49.152	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	97	SER	0	-0.026	-0.032	49.642	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	98	ASN	0	0.012	0.006	47.125	0.002	0.002	0.000	0.000	0.000	0.000
93	A	99	ILE	0	-0.021	-0.002	46.988	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	100	LEU	0	-0.063	-0.027	41.271	0.000	0.000	0.000	0.000	0.000	0.000
95	A	101	GLU	-1	-0.815	-0.937	42.857	-0.051	-0.051	0.000	0.000	0.000	0.000
96	A	102	GLN	0	0.063	0.033	37.545	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	103	GLY	0	-0.048	-0.033	36.283	0.002	0.002	0.000	0.000	0.000	0.000
98	A	104	HIS	0	-0.012	0.013	37.364	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	105	ALA	0	-0.028	-0.031	36.512	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	106	GLN	0	0.023	-0.001	38.428	0.004	0.004	0.000	0.000	0.000	0.000
101	A	107	LYS	1	0.827	0.911	38.486	0.055	0.055	0.000	0.000	0.000	0.000
102	A	108	ILE	0	-0.025	-0.017	39.280	0.003	0.003	0.000	0.000	0.000	0.000
103	A	109	PRO	0	0.022	0.011	40.352	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	110	ALA	0	0.024	0.023	39.838	0.000	0.000	0.000	0.000	0.000	0.000
105	A	111	GLY	0	0.004	0.008	41.499	0.003	0.003	0.000	0.000	0.000	0.000
106	A	112	THR	0	-0.058	-0.028	44.155	0.003	0.003	0.000	0.000	0.000	0.000
107	A	113	THR	0	-0.032	-0.014	45.012	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	114	PHE	0	-0.020	-0.015	40.360	0.000	0.000	0.000	0.000	0.000	0.000
109	A	115	PHE	0	-0.010	-0.017	45.447	0.000	0.000	0.000	0.000	0.000	0.000
110	A	116	LEU	0	0.009	0.008	40.834	0.000	0.000	0.000	0.000	0.000	0.000
111	A	117	VAL	0	0.049	0.016	45.005	0.000	0.000	0.000	0.000	0.000	0.000
112	A	118	ASN	0	-0.044	0.004	43.139	0.001	0.001	0.000	0.000	0.000	0.000
113	A	119	PRO	0	-0.021	-0.026	45.699	0.002	0.002	0.000	0.000	0.000	0.000
114	A	120	ASP	-1	-0.743	-0.873	45.898	-0.048	-0.048	0.000	0.000	0.000	0.000
115	A	121	ASP	-1	-0.793	-0.898	47.982	-0.042	-0.042	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-1.009	-0.995	46.606	-0.044	-0.044	0.000	0.000	0.000	0.000
117	A	123	GLU	-1	-0.865	-0.897	40.549	-0.070	-0.070	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.049	-0.042	39.180	0.002	0.002	0.000	0.000	0.000	0.000
119	A	125	LEU	0	-0.013	0.004	39.418	0.000	0.000	0.000	0.000	0.000	0.000
120	A	126	ARG	1	0.812	0.876	30.094	0.112	0.112	0.000	0.000	0.000	0.000
121	A	127	ILE	0	-0.023	-0.015	35.221	0.002	0.002	0.000	0.000	0.000	0.000
122	A	128	ILE	0	0.009	0.020	28.060	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	129	LYS	1	0.883	0.935	31.584	0.089	0.089	0.000	0.000	0.000	0.000
124	A	130	LEU	0	-0.007	0.017	27.787	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	131	ALA	0	-0.004	-0.009	30.747	0.008	0.008	0.000	0.000	0.000	0.000
126	A	132	VAL	0	0.043	0.009	31.070	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	133	PRO	0	-0.075	-0.032	31.888	0.006	0.006	0.000	0.000	0.000	0.000
128	A	134	VAL	0	0.038	0.029	34.797	0.000	0.000	0.000	0.000	0.000	0.000
129	A	135	ASN	0	-0.051	-0.028	37.383	0.003	0.003	0.000	0.000	0.000	0.000
130	A	136	ASN	0	-0.020	-0.021	32.440	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	137	PRO	0	0.078	0.038	30.104	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	138	HIS	1	0.841	0.905	26.962	0.093	0.093	0.000	0.000	0.000	0.000
133	A	139	ARG	1	0.860	0.910	29.723	0.068	0.068	0.000	0.000	0.000	0.000
134	A	140	PHE	0	0.057	0.047	31.969	0.002	0.002	0.000	0.000	0.000	0.000
135	A	141	GLN	0	-0.021	-0.020	35.539	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	142	ASP	-1	-0.849	-0.909	38.087	-0.070	-0.070	0.000	0.000	0.000	0.000
137	A	143	PHE	0	-0.030	-0.017	40.522	0.001	0.001	0.000	0.000	0.000	0.000
138	A	144	PHE	0	0.017	-0.016	41.142	0.000	0.000	0.000	0.000	0.000	0.000
139	A	145	LEU	0	0.018	0.014	46.148	0.001	0.001	0.000	0.000	0.000	0.000
140	A	146	SER	0	-0.005	0.006	48.186	0.001	0.001	0.000	0.000	0.000	0.000
141	A	147	SER	0	0.053	0.019	49.893	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	148	THR	0	-0.072	-0.032	47.720	0.000	0.000	0.000	0.000	0.000	0.000
143	A	149	GLU	-1	-0.913	-0.952	48.951	-0.044	-0.044	0.000	0.000	0.000	0.000
144	A	150	ALA	0	-0.045	0.004	43.805	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	151	GLN	0	-0.027	-0.009	43.923	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	152	GLN	0	0.024	0.003	45.785	0.003	0.003	0.000	0.000	0.000	0.000
147	A	153	SER	0	-0.011	-0.010	48.014	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	154	TYR	0	0.021	-0.010	47.588	0.001	0.001	0.000	0.000	0.000	0.000
149	A	155	LEU	0	0.018	0.008	49.849	0.001	0.001	0.000	0.000	0.000	0.000
150	A	156	GLN	0	-0.010	-0.010	52.411	0.001	0.001	0.000	0.000	0.000	0.000
151	A	157	GLY	0	-0.016	0.002	51.599	0.000	0.000	0.000	0.000	0.000	0.000
152	A	158	PHE	0	-0.044	-0.009	52.504	0.001	0.001	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.011	-0.004	55.717	0.000	0.000	0.000	0.000	0.000	0.000
154	A	160	LYS	1	0.866	0.918	58.766	0.023	0.023	0.000	0.000	0.000	0.000
155	A	161	ASN	0	0.023	-0.007	61.924	0.001	0.001	0.000	0.000	0.000	0.000
156	A	162	ILE	0	0.022	0.030	58.489	0.001	0.001	0.000	0.000	0.000	0.000
157	A	163	LEU	0	0.024	0.027	57.071	0.000	0.000	0.000	0.000	0.000	0.000
158	A	164	GLU	-1	-0.762	-0.869	60.899	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	165	ALA	0	-0.011	-0.001	64.456	0.000	0.000	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.107	-0.077	60.765	0.000	0.000	0.000	0.000	0.000	0.000
161	A	167	PHE	0	-0.073	-0.057	57.997	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	168	ASP	-1	-0.965	-0.942	63.922	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	169	SER	0	0.033	-0.014	66.378	0.000	0.000	0.000	0.000	0.000	0.000
164	A	170	ASP	-1	-0.834	-0.887	66.803	-0.023	-0.023	0.000	0.000	0.000	0.000
165	A	171	ILE	0	0.031	-0.010	60.919	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	172	LYS	1	0.805	0.892	63.647	0.021	0.021	0.000	0.000	0.000	0.000
167	A	173	GLU	-1	-0.871	-0.918	64.804	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	174	ILE	0	0.033	0.016	60.367	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	175	SER	0	-0.056	-0.054	59.861	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	176	ARG	1	0.869	0.954	60.094	0.024	0.024	0.000	0.000	0.000	0.000
171	A	177	VAL	0	-0.028	-0.009	61.048	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	178	LEU	0	-0.022	-0.006	57.164	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	179	PHE	0	-0.063	-0.032	55.033	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	180	GLY	0	0.013	0.021	56.653	0.001	0.001	0.000	0.000	0.000	0.000
175	A	192	SER	0	-0.015	-0.019	58.314	0.000	0.000	0.000	0.000	0.000	0.000
176	A	193	GLN	0	-0.029	-0.014	53.511	0.001	0.001	0.000	0.000	0.000	0.000
177	A	194	GLN	0	0.003	0.003	50.546	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	195	GLU	-1	-0.803	-0.898	46.390	-0.054	-0.054	0.000	0.000	0.000	0.000
179	A	196	GLY	0	0.009	-0.016	45.630	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	197	VAL	0	-0.035	-0.018	42.033	0.002	0.002	0.000	0.000	0.000	0.000
181	A	198	ILE	0	-0.051	-0.005	40.262	0.000	0.000	0.000	0.000	0.000	0.000
182	A	199	VAL	0	0.025	0.009	44.962	0.000	0.000	0.000	0.000	0.000	0.000
183	A	200	GLU	-1	-0.831	-0.919	48.362	-0.045	-0.045	0.000	0.000	0.000	0.000
184	A	201	LEU	0	-0.040	-0.017	49.845	0.002	0.002	0.000	0.000	0.000	0.000
185	A	202	LYS	1	0.870	0.929	52.900	0.039	0.039	0.000	0.000	0.000	0.000
186	A	203	ARG	1	0.971	0.965	53.949	0.038	0.038	0.000	0.000	0.000	0.000
187	A	204	GLU	-1	-0.969	-0.991	55.661	-0.033	-0.033	0.000	0.000	0.000	0.000
188	A	205	GLN	0	0.062	0.027	55.610	0.000	0.000	0.000	0.000	0.000	0.000
189	A	206	ILE	0	0.018	0.046	50.237	0.000	0.000	0.000	0.000	0.000	0.000
190	A	207	ARG	1	0.951	0.979	53.976	0.032	0.032	0.000	0.000	0.000	0.000
191	A	208	GLU	-1	-0.928	-0.945	56.327	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	209	LEU	0	-0.015	-0.003	51.751	0.001	0.001	0.000	0.000	0.000	0.000
193	A	210	THR	0	-0.017	-0.044	51.285	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	211	LYS	1	0.775	0.915	53.822	0.031	0.031	0.000	0.000	0.000	0.000
195	A	212	HIS	0	-0.051	-0.021	54.664	0.000	0.000	0.000	0.000	0.000	0.000
196	A	213	ALA	0	0.057	0.044	51.126	0.000	0.000	0.000	0.000	0.000	0.000
197	A	225	ASP	-1	-0.916	-0.958	44.763	-0.041	-0.041	0.000	0.000	0.000	0.000
198	A	226	GLN	0	-0.032	-0.013	46.378	0.000	0.000	0.000	0.000	0.000	0.000
199	A	227	PRO	0	-0.017	-0.009	42.938	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	228	PHE	0	0.010	0.015	37.074	0.002	0.002	0.000	0.000	0.000	0.000
201	A	229	ASN	0	-0.027	-0.048	39.561	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	230	LEU	0	-0.005	0.014	32.424	0.002	0.002	0.000	0.000	0.000	0.000
203	A	231	ARG	1	0.812	0.885	33.048	0.076	0.076	0.000	0.000	0.000	0.000
204	A	232	ASN	0	0.002	0.013	37.682	0.003	0.003	0.000	0.000	0.000	0.000
205	A	233	GLN	0	0.007	-0.008	38.110	0.003	0.003	0.000	0.000	0.000	0.000
206	A	234	LYS	1	0.923	0.958	38.659	0.029	0.029	0.000	0.000	0.000	0.000
207	A	235	PRO	0	-0.004	0.016	34.181	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	236	ILE	0	-0.041	-0.016	30.828	0.004	0.004	0.000	0.000	0.000	0.000
209	A	237	TYR	0	-0.024	-0.038	27.804	0.003	0.003	0.000	0.000	0.000	0.000
210	A	238	SER	0	-0.003	-0.024	31.798	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	239	ASN	0	0.018	0.016	29.593	0.002	0.002	0.000	0.000	0.000	0.000
212	A	240	LYS	1	0.882	0.922	32.324	0.022	0.022	0.000	0.000	0.000	0.000
213	A	241	LEU	0	0.032	0.007	28.256	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	242	GLY	0	0.062	0.062	29.650	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	243	ARG	1	0.770	0.883	30.715	0.068	0.068	0.000	0.000	0.000	0.000
216	A	244	TRP	0	0.001	-0.022	23.985	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	245	PHE	0	0.006	0.005	30.711	0.007	0.007	0.000	0.000	0.000	0.000
218	A	246	GLU	-1	-0.734	-0.840	28.783	-0.090	-0.090	0.000	0.000	0.000	0.000
219	A	247	ILE	0	0.020	0.025	32.489	0.006	0.006	0.000	0.000	0.000	0.000
220	A	248	THR	0	0.028	-0.013	32.019	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	249	PRO	0	0.092	0.038	33.230	0.003	0.003	0.000	0.000	0.000	0.000
222	A	250	GLU	-1	-0.864	-0.935	34.420	-0.048	-0.048	0.000	0.000	0.000	0.000
223	A	251	LYS	1	0.845	0.932	36.463	0.050	0.050	0.000	0.000	0.000	0.000
224	A	252	ASN	0	0.051	0.019	38.541	0.000	0.000	0.000	0.000	0.000	0.000
225	A	253	PRO	0	0.072	0.044	39.400	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	254	GLN	0	0.101	0.048	39.990	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	255	LEU	0	-0.040	-0.030	34.777	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	256	ARG	1	0.776	0.859	35.695	0.044	0.044	0.000	0.000	0.000	0.000
229	A	257	ASP	-1	-0.929	-0.939	37.381	-0.050	-0.050	0.000	0.000	0.000	0.000
230	A	258	LEU	0	-0.068	-0.042	33.902	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	259	ASP	-1	-0.814	-0.904	31.751	-0.077	-0.077	0.000	0.000	0.000	0.000
232	A	260	MET	0	-0.022	-0.027	30.096	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	261	PHE	0	-0.047	-0.015	25.436	0.006	0.006	0.000	0.000	0.000	0.000
234	A	262	ILE	0	0.008	0.010	30.125	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	263	ARG	1	0.842	0.900	24.079	0.118	0.118	0.000	0.000	0.000	0.000
236	A	264	SER	0	-0.006	0.007	29.289	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	265	VAL	0	0.018	0.010	26.078	0.010	0.010	0.000	0.000	0.000	0.000
238	A	266	ASP	-1	-0.756	-0.835	28.228	-0.083	-0.083	0.000	0.000	0.000	0.000
239	A	267	MET	0	-0.061	-0.021	23.205	0.008	0.008	0.000	0.000	0.000	0.000
240	A	268	LYS	1	0.913	0.961	28.569	0.046	0.046	0.000	0.000	0.000	0.000
241	A	269	GLU	-1	-0.901	-0.918	26.633	-0.081	-0.081	0.000	0.000	0.000	0.000
242	A	270	GLY	0	-0.026	-0.016	24.811	0.009	0.009	0.000	0.000	0.000	0.000
243	A	271	SER	0	-0.032	-0.035	24.971	0.010	0.010	0.000	0.000	0.000	0.000
244	A	272	LEU	0	-0.055	-0.023	18.479	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	273	LEU	0	-0.032	-0.006	21.276	0.014	0.014	0.000	0.000	0.000	0.000
246	A	274	LEU	0	-0.028	-0.040	19.943	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	275	PRO	0	0.006	0.000	15.835	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	276	HIS	0	-0.008	0.008	17.791	0.019	0.019	0.000	0.000	0.000	0.000
249	A	277	TYR	0	0.023	0.007	17.516	-0.031	-0.031	0.000	0.000	0.000	0.000
250	A	278	ASN	0	0.009	0.005	19.350	0.033	0.033	0.000	0.000	0.000	0.000
251	A	279	SER	0	-0.006	-0.006	21.206	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	280	LYS	1	0.862	0.911	22.784	0.072	0.072	0.000	0.000	0.000	0.000
253	A	281	ALA	0	-0.039	0.001	24.186	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	282	ILE	0	-0.037	-0.017	20.310	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	283	VAL	0	-0.031	-0.015	20.904	0.015	0.015	0.000	0.000	0.000	0.000
256	A	284	ILE	0	-0.008	0.010	20.941	-0.031	-0.031	0.000	0.000	0.000	0.000
257	A	285	LEU	0	-0.027	-0.011	20.132	0.021	0.021	0.000	0.000	0.000	0.000
258	A	286	VAL	0	0.037	0.006	22.496	-0.021	-0.021	0.000	0.000	0.000	0.000
259	A	287	ILE	0	-0.024	-0.011	21.960	0.011	0.011	0.000	0.000	0.000	0.000
260	A	288	ASN	0	0.007	0.026	25.468	0.001	0.001	0.000	0.000	0.000	0.000
261	A	289	GLU	-1	-0.834	-0.918	29.119	-0.092	-0.092	0.000	0.000	0.000	0.000
262	A	290	GLY	0	0.054	0.020	27.374	0.002	0.002	0.000	0.000	0.000	0.000
263	A	291	LYS	1	0.892	0.932	22.839	0.144	0.144	0.000	0.000	0.000	0.000
264	A	292	ALA	0	-0.005	-0.008	20.562	0.016	0.016	0.000	0.000	0.000	0.000
265	A	293	ASN	0	-0.034	0.006	15.579	-0.043	-0.043	0.000	0.000	0.000	0.000
266	A	294	ILE	0	0.003	0.006	14.395	0.040	0.040	0.000	0.000	0.000	0.000
267	A	295	GLU	-1	-0.808	-0.893	10.508	-0.611	-0.611	0.000	0.000	0.000	0.000
268	A	296	LEU	0	0.014	0.010	10.808	0.106	0.106	0.000	0.000	0.000	0.000
269	A	297	VAL	0	-0.019	-0.018	8.180	-0.280	-0.280	0.000	0.000	0.000	0.000
270	A	298	GLY	0	0.087	0.027	8.179	0.160	0.160	0.000	0.000	0.000	0.000
271	A	299	GLN	0	0.043	0.029	8.159	-0.111	-0.111	0.000	0.000	0.000	0.000
272	A	300	ARG	1	0.847	0.918	5.363	-0.941	-0.941	0.000	0.000	0.000	0.000
273	A	301	GLU	-1	-0.912	-0.926	6.603	0.659	0.659	0.000	0.000	0.000	0.000
274	A	311	GLU	-1	-0.997	-1.005	14.839	0.001	0.001	0.000	0.000	0.000	0.000
275	A	312	SER	0	-0.027	-0.032	10.549	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	313	TRP	0	-0.007	-0.018	12.255	-0.041	-0.041	0.000	0.000	0.000	0.000
277	A	314	GLU	-1	-0.871	-0.877	6.842	0.632	0.632	0.000	0.000	0.000	0.000
278	A	315	VAL	0	0.001	-0.003	6.823	-0.139	-0.139	0.000	0.000	0.000	0.000
279	A	316	GLN	0	0.003	0.008	2.940	-0.178	0.962	0.093	-0.340	-0.893	-0.001
280	A	317	ARG	1	0.823	0.881	3.413	1.225	1.567	0.000	-0.061	-0.281	0.000
281	A	318	TYR	0	-0.071	-0.053	5.483	-1.408	-1.408	0.000	0.000	0.000	0.000
282	A	319	ARG	1	0.760	0.868	8.264	0.790	0.790	0.000	0.000	0.000	0.000
283	A	320	ALA	0	-0.023	-0.022	10.340	-0.084	-0.084	0.000	0.000	0.000	0.000
284	A	321	GLU	-1	-0.846	-0.887	13.452	-0.280	-0.280	0.000	0.000	0.000	0.000
285	A	322	LEU	0	-0.035	-0.017	16.850	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	323	SER	0	-0.052	-0.034	19.716	0.025	0.025	0.000	0.000	0.000	0.000
287	A	324	GLU	-1	-0.920	-0.978	23.139	-0.126	-0.126	0.000	0.000	0.000	0.000
288	A	325	ASP	-1	-0.826	-0.899	26.120	-0.136	-0.136	0.000	0.000	0.000	0.000
289	A	326	ASP	-1	-0.818	-0.858	20.641	-0.262	-0.262	0.000	0.000	0.000	0.000
290	A	327	VAL	0	-0.014	-0.026	21.224	0.012	0.012	0.000	0.000	0.000	0.000
291	A	328	PHE	0	-0.020	-0.019	13.072	-0.044	-0.044	0.000	0.000	0.000	0.000
292	A	329	ILE	0	-0.029	-0.009	17.171	0.035	0.035	0.000	0.000	0.000	0.000
293	A	330	ILE	0	0.001	-0.007	16.156	-0.063	-0.063	0.000	0.000	0.000	0.000
294	A	331	PRO	0	0.006	0.004	14.496	0.050	0.050	0.000	0.000	0.000	0.000
295	A	332	ALA	0	0.044	0.026	17.374	0.004	0.004	0.000	0.000	0.000	0.000
296	A	333	THR	0	-0.063	-0.030	17.680	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	334	TYR	0	-0.043	-0.031	12.284	0.010	0.010	0.000	0.000	0.000	0.000
298	A	335	PRO	0	-0.017	0.000	12.601	0.010	0.010	0.000	0.000	0.000	0.000
299	A	336	VAL	0	-0.011	-0.005	13.099	-0.081	-0.081	0.000	0.000	0.000	0.000
300	A	337	ALA	0	0.018	0.005	14.900	0.057	0.057	0.000	0.000	0.000	0.000
301	A	338	ILE	0	0.005	0.005	16.092	-0.048	-0.048	0.000	0.000	0.000	0.000
302	A	339	ASN	0	0.008	-0.001	18.428	0.029	0.029	0.000	0.000	0.000	0.000
303	A	340	ALA	0	0.085	0.055	20.134	-0.022	-0.022	0.000	0.000	0.000	0.000
304	A	341	THR	0	0.005	0.010	20.013	0.017	0.017	0.000	0.000	0.000	0.000
305	A	342	SER	0	0.039	-0.020	23.209	0.002	0.002	0.000	0.000	0.000	0.000
306	A	343	ASN	0	-0.043	-0.020	26.671	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	344	LEU	0	0.040	0.035	23.667	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	345	ASN	0	0.004	-0.002	27.998	0.006	0.006	0.000	0.000	0.000	0.000
309	A	346	PHE	0	-0.032	-0.012	23.498	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	347	PHE	0	0.070	0.024	27.227	0.012	0.012	0.000	0.000	0.000	0.000
311	A	348	ALA	0	-0.017	-0.020	24.957	-0.016	-0.016	0.000	0.000	0.000	0.000
312	A	349	PHE	0	0.018	0.016	26.115	0.014	0.014	0.000	0.000	0.000	0.000
313	A	350	GLY	0	0.021	0.001	25.575	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	351	ILE	0	0.019	0.000	25.373	0.011	0.011	0.000	0.000	0.000	0.000
315	A	352	ASN	0	0.046	0.019	25.362	0.003	0.003	0.000	0.000	0.000	0.000
316	A	353	ALA	0	-0.036	-0.002	27.510	0.000	0.000	0.000	0.000	0.000	0.000
317	A	354	GLU	-1	-0.839	-0.887	29.228	-0.045	-0.045	0.000	0.000	0.000	0.000
318	A	355	ASN	0	-0.002	-0.006	30.911	0.001	0.001	0.000	0.000	0.000	0.000
319	A	356	ASN	0	0.034	0.025	25.174	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	357	GLN	0	-0.026	-0.020	26.309	0.006	0.006	0.000	0.000	0.000	0.000
321	A	358	ARG	1	0.795	0.879	24.115	0.058	0.058	0.000	0.000	0.000	0.000
322	A	359	ASN	0	-0.003	0.016	21.599	0.019	0.019	0.000	0.000	0.000	0.000
323	A	360	PHE	0	0.029	-0.001	21.166	-0.016	-0.016	0.000	0.000	0.000	0.000
324	A	361	LEU	0	-0.025	-0.013	16.370	0.010	0.010	0.000	0.000	0.000	0.000
325	A	362	ALA	0	-0.009	-0.011	20.323	0.020	0.020	0.000	0.000	0.000	0.000
326	A	363	GLY	0	0.003	0.003	22.248	-0.012	-0.012	0.000	0.000	0.000	0.000
327	A	364	GLU	-1	-0.812	-0.891	25.783	0.015	0.015	0.000	0.000	0.000	0.000
328	A	365	LYS	1	0.857	0.940	29.125	0.037	0.037	0.000	0.000	0.000	0.000
329	A	366	ASP	-1	-0.795	-0.889	27.270	-0.041	-0.041	0.000	0.000	0.000	0.000
330	A	367	ASN	0	0.023	0.003	23.732	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	368	VAL	0	0.055	0.021	22.167	0.007	0.007	0.000	0.000	0.000	0.000
332	A	369	ILE	0	-0.007	0.004	19.243	0.008	0.008	0.000	0.000	0.000	0.000
333	A	370	SER	0	-0.069	-0.043	23.390	0.008	0.008	0.000	0.000	0.000	0.000
334	A	371	GLU	-1	-0.928	-0.957	26.770	0.006	0.006	0.000	0.000	0.000	0.000
335	A	372	ILE	0	-0.104	-0.030	23.058	0.000	0.000	0.000	0.000	0.000	0.000
336	A	373	PRO	0	0.040	0.022	27.537	0.003	0.003	0.000	0.000	0.000	0.000
337	A	374	THR	0	0.060	0.012	29.069	0.006	0.006	0.000	0.000	0.000	0.000
338	A	375	GLU	-1	-0.895	-0.962	28.810	0.053	0.053	0.000	0.000	0.000	0.000
339	A	376	VAL	0	-0.010	0.006	25.539	0.005	0.005	0.000	0.000	0.000	0.000
340	A	377	LEU	0	-0.035	-0.005	24.238	0.012	0.012	0.000	0.000	0.000	0.000
341	A	378	ASP	-1	-0.877	-0.944	24.491	0.100	0.100	0.000	0.000	0.000	0.000
342	A	379	VAL	0	0.000	0.009	25.121	0.009	0.009	0.000	0.000	0.000	0.000
343	A	380	THR	0	-0.096	-0.041	20.101	0.008	0.008	0.000	0.000	0.000	0.000
344	A	381	PHE	0	-0.065	-0.039	17.647	0.025	0.025	0.000	0.000	0.000	0.000
345	A	382	PRO	0	0.008	0.007	19.534	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	383	ALA	0	-0.085	-0.038	22.416	-0.013	-0.013	0.000	0.000	0.000	0.000
347	A	384	SER	0	0.097	0.051	24.791	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	385	GLY	0	0.069	0.014	27.336	0.002	0.002	0.000	0.000	0.000	0.000
349	A	386	GLU	-1	-0.874	-0.952	28.444	0.050	0.050	0.000	0.000	0.000	0.000
350	A	387	LYS	1	0.858	0.934	26.974	-0.101	-0.101	0.000	0.000	0.000	0.000
351	A	388	VAL	0	0.014	0.016	22.699	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	389	GLN	0	0.093	0.045	25.201	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	390	LYS	1	0.936	0.976	27.645	-0.057	-0.057	0.000	0.000	0.000	0.000
354	A	391	LEU	0	-0.118	-0.064	21.471	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	392	ILE	0	0.015	0.002	21.980	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	393	LYS	1	0.820	0.898	25.329	-0.026	-0.026	0.000	0.000	0.000	0.000
357	A	394	LYS	1	0.868	0.948	25.907	-0.069	-0.069	0.000	0.000	0.000	0.000
358	A	395	GLN	0	0.024	-0.010	24.121	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	396	SER	0	0.018	0.026	27.242	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	397	GLU	-1	-0.834	-0.901	27.924	-0.024	-0.024	0.000	0.000	0.000	0.000
361	A	398	SER	0	-0.005	-0.012	27.388	0.004	0.004	0.000	0.000	0.000	0.000
362	A	399	GLN	0	0.014	0.012	24.765	0.000	0.000	0.000	0.000	0.000	0.000
363	A	400	PHE	0	-0.027	0.003	24.379	-0.009	-0.009	0.000	0.000	0.000	0.000
364	A	401	VAL	0	-0.001	0.004	23.670	0.009	0.009	0.000	0.000	0.000	0.000
365	A	402	ASP	-1	-0.850	-0.923	26.023	-0.036	-0.036	0.000	0.000	0.000	0.000
366	A	403	ALA	0	-0.056	-0.037	21.468	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:7:SER)