FMO DATABASE

FMODB ID: MV1RZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6064413.842303
FMO2-HF: Nuclear repulsion	5919202.455927
FMO2-HF: Total energy	-145211.386376
FMO2-MP2: Total energy	-145645.553808

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.
1.028	5.584	0.141	-1.879	-2.817	0.003

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 : 0.067 / q_NPA : 0.029

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	0.046	0.037	3.798	-1.233	1.511	-0.025	-1.391	-1.328	0.005
4	A	10	ARG	1	0.947	0.963	5.429	1.288	1.288	0.000	0.000	0.000	0.000
5	A	11	GLY	0	0.045	0.023	8.562	0.118	0.118	0.000	0.000	0.000	0.000
6	A	12	LYS	1	0.966	0.983	11.792	0.329	0.329	0.000	0.000	0.000	0.000
7	A	13	ASN	0	-0.011	-0.009	6.933	-0.277	-0.277	0.000	0.000	0.000	0.000
8	A	14	ASN	0	0.007	0.008	9.238	-0.124	-0.124	0.000	0.000	0.000	0.000
9	A	15	PRO	0	0.005	-0.011	9.371	0.189	0.189	0.000	0.000	0.000	0.000
10	A	16	PHE	0	0.022	0.007	10.578	0.134	0.134	0.000	0.000	0.000	0.000
11	A	17	TYR	0	-0.047	-0.024	13.809	0.048	0.048	0.000	0.000	0.000	0.000
12	A	18	PHE	0	-0.022	-0.015	15.420	0.013	0.013	0.000	0.000	0.000	0.000
13	A	19	ASN	0	-0.039	-0.017	18.252	0.015	0.015	0.000	0.000	0.000	0.000
14	A	20	SER	0	0.115	0.014	19.920	0.021	0.021	0.000	0.000	0.000	0.000
15	A	21	ASP	-1	-0.885	-0.917	23.707	-0.257	-0.257	0.000	0.000	0.000	0.000
16	A	22	ARG	1	0.832	0.902	18.639	0.338	0.338	0.000	0.000	0.000	0.000
17	A	23	TRP	0	-0.058	-0.035	16.930	0.007	0.007	0.000	0.000	0.000	0.000
18	A	24	PHE	0	0.015	0.033	22.755	0.008	0.008	0.000	0.000	0.000	0.000
19	A	25	HIS	0	-0.028	-0.007	26.308	0.002	0.002	0.000	0.000	0.000	0.000
20	A	26	THR	0	-0.039	-0.024	29.169	0.003	0.003	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.042	-0.031	32.503	0.004	0.004	0.000	0.000	0.000	0.000
22	A	28	PHE	0	0.026	0.023	35.435	0.010	0.010	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.957	0.963	32.783	0.135	0.135	0.000	0.000	0.000	0.000
24	A	30	ASN	0	0.030	0.044	38.478	0.003	0.003	0.000	0.000	0.000	0.000
25	A	31	GLN	0	0.012	0.000	40.644	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	32	PHE	0	0.046	0.000	42.877	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	33	GLY	0	0.069	0.050	39.087	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	34	HIS	0	-0.050	-0.028	33.399	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	35	LEU	0	0.023	0.018	35.205	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	36	ARG	1	0.858	0.932	28.026	0.222	0.222	0.000	0.000	0.000	0.000
31	A	37	VAL	0	-0.002	0.002	29.097	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	38	LEU	0	0.020	0.030	22.468	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	39	GLN	0	-0.014	-0.029	22.693	0.003	0.003	0.000	0.000	0.000	0.000
34	A	40	ARG	1	0.812	0.891	23.729	0.226	0.226	0.000	0.000	0.000	0.000
35	A	41	PHE	0	0.096	0.038	20.068	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	42	ASP	-1	-0.785	-0.879	19.448	-0.315	-0.315	0.000	0.000	0.000	0.000
37	A	43	GLN	0	-0.077	-0.040	19.739	0.007	0.007	0.000	0.000	0.000	0.000
38	A	44	ARG	1	0.867	0.923	14.267	0.643	0.643	0.000	0.000	0.000	0.000
39	A	45	SER	0	0.056	0.026	13.023	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	46	LYS	1	1.006	1.008	15.599	0.330	0.330	0.000	0.000	0.000	0.000
41	A	47	GLN	0	0.043	0.031	10.565	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	48	MET	0	-0.034	-0.018	15.456	0.000	0.000	0.000	0.000	0.000	0.000
43	A	49	GLN	0	-0.022	-0.024	18.547	0.021	0.021	0.000	0.000	0.000	0.000
44	A	50	ASN	0	0.033	-0.002	21.210	0.026	0.026	0.000	0.000	0.000	0.000
45	A	51	LEU	0	0.000	0.011	20.778	0.013	0.013	0.000	0.000	0.000	0.000
46	A	52	GLU	-1	-0.866	-0.886	23.834	-0.207	-0.207	0.000	0.000	0.000	0.000
47	A	53	ASN	0	-0.039	-0.028	25.306	0.021	0.021	0.000	0.000	0.000	0.000
48	A	54	TYR	0	0.031	0.031	26.507	0.012	0.012	0.000	0.000	0.000	0.000
49	A	55	ARG	1	0.783	0.899	26.775	0.212	0.212	0.000	0.000	0.000	0.000
50	A	56	VAL	0	0.054	0.033	25.468	0.007	0.007	0.000	0.000	0.000	0.000
51	A	57	VAL	0	-0.048	-0.029	28.336	0.003	0.003	0.000	0.000	0.000	0.000
52	A	58	GLU	-1	-0.775	-0.877	27.806	-0.244	-0.244	0.000	0.000	0.000	0.000
53	A	59	PHE	0	-0.022	-0.024	31.962	0.008	0.008	0.000	0.000	0.000	0.000
54	A	60	ASN	0	-0.009	-0.003	34.987	0.003	0.003	0.000	0.000	0.000	0.000
55	A	61	SER	0	-0.024	-0.009	36.783	0.006	0.006	0.000	0.000	0.000	0.000
56	A	62	LYS	1	0.980	0.985	40.531	0.102	0.102	0.000	0.000	0.000	0.000
57	A	63	PRO	0	0.000	-0.003	42.709	0.000	0.000	0.000	0.000	0.000	0.000
58	A	64	ASN	0	-0.011	-0.039	45.653	0.006	0.006	0.000	0.000	0.000	0.000
59	A	65	THR	0	-0.017	0.002	44.564	0.002	0.002	0.000	0.000	0.000	0.000
60	A	66	LEU	0	0.002	-0.015	46.633	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	67	LEU	0	-0.101	-0.021	40.881	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	68	LEU	0	0.000	-0.023	44.880	0.002	0.002	0.000	0.000	0.000	0.000
63	A	69	PRO	0	0.030	0.008	46.063	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	70	HIS	1	0.879	0.945	40.449	0.116	0.116	0.000	0.000	0.000	0.000
65	A	71	HIS	0	0.032	0.033	43.706	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	72	ALA	0	0.041	0.024	38.770	0.000	0.000	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.813	-0.898	38.398	-0.124	-0.124	0.000	0.000	0.000	0.000
68	A	74	ALA	0	0.007	-0.022	35.575	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	75	ASP	-1	-0.822	-0.886	36.593	-0.127	-0.127	0.000	0.000	0.000	0.000
70	A	76	PHE	0	-0.017	-0.037	34.700	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	77	LEU	0	-0.014	0.011	32.633	0.007	0.007	0.000	0.000	0.000	0.000
72	A	78	LEU	0	-0.022	-0.028	34.563	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	79	VAL	0	0.029	0.020	33.222	0.005	0.005	0.000	0.000	0.000	0.000
74	A	80	VAL	0	-0.009	-0.003	35.445	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	81	LEU	0	-0.056	-0.020	30.392	0.000	0.000	0.000	0.000	0.000	0.000
76	A	82	ASN	0	0.030	0.013	34.558	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	83	GLY	0	0.063	0.046	37.026	0.002	0.002	0.000	0.000	0.000	0.000
78	A	84	ARG	1	0.870	0.943	40.737	0.094	0.094	0.000	0.000	0.000	0.000
79	A	85	ALA	0	-0.004	-0.007	42.225	0.003	0.003	0.000	0.000	0.000	0.000
80	A	86	VAL	0	-0.038	-0.009	44.210	0.000	0.000	0.000	0.000	0.000	0.000
81	A	87	LEU	0	-0.020	-0.002	42.203	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	88	THR	0	-0.033	-0.039	45.847	0.003	0.003	0.000	0.000	0.000	0.000
83	A	89	LEU	0	-0.001	-0.006	44.605	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	90	VAL	0	-0.042	-0.024	48.497	0.004	0.004	0.000	0.000	0.000	0.000
85	A	91	ASN	0	0.004	-0.002	50.089	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	92	PRO	0	-0.035	-0.026	52.532	0.002	0.002	0.000	0.000	0.000	0.000
87	A	93	ASP	-1	-0.911	-0.952	55.406	-0.067	-0.067	0.000	0.000	0.000	0.000
88	A	94	GLY	0	0.028	0.017	55.585	0.002	0.002	0.000	0.000	0.000	0.000
89	A	95	ARG	1	0.888	0.943	53.463	0.066	0.066	0.000	0.000	0.000	0.000
90	A	96	ASP	-1	-0.872	-0.928	49.751	-0.086	-0.086	0.000	0.000	0.000	0.000
91	A	97	SER	0	-0.040	-0.023	49.809	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	98	ASN	0	0.039	0.026	47.224	0.004	0.004	0.000	0.000	0.000	0.000
93	A	99	ILE	0	-0.017	0.005	46.952	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	100	LEU	0	-0.064	-0.034	41.643	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	101	GLU	-1	-0.834	-0.941	42.912	-0.106	-0.106	0.000	0.000	0.000	0.000
96	A	102	GLN	0	0.068	0.031	37.232	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	103	GLY	0	-0.059	-0.038	36.252	0.001	0.001	0.000	0.000	0.000	0.000
98	A	104	HIS	0	-0.025	0.014	37.313	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	105	ALA	0	-0.008	-0.021	36.656	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	106	GLN	0	0.006	-0.020	38.500	0.007	0.007	0.000	0.000	0.000	0.000
101	A	107	LYS	1	0.912	0.979	38.711	0.122	0.122	0.000	0.000	0.000	0.000
102	A	108	ILE	0	-0.033	-0.017	39.432	0.006	0.006	0.000	0.000	0.000	0.000
103	A	109	PRO	0	-0.036	-0.026	40.509	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	110	ALA	0	0.064	0.032	39.971	0.002	0.002	0.000	0.000	0.000	0.000
105	A	111	GLY	0	-0.013	0.004	41.647	0.005	0.005	0.000	0.000	0.000	0.000
106	A	112	THR	0	-0.044	-0.008	44.299	0.006	0.006	0.000	0.000	0.000	0.000
107	A	113	THR	0	-0.030	-0.019	45.182	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	114	PHE	0	-0.031	-0.023	40.670	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	115	PHE	0	-0.006	-0.010	45.630	0.001	0.001	0.000	0.000	0.000	0.000
110	A	116	LEU	0	0.004	0.001	40.787	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	117	VAL	0	0.053	0.030	45.162	0.002	0.002	0.000	0.000	0.000	0.000
112	A	118	ASN	0	-0.043	0.009	43.567	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	119	PRO	0	-0.041	-0.035	45.661	0.004	0.004	0.000	0.000	0.000	0.000
114	A	120	ASP	-1	-0.800	-0.929	45.757	-0.092	-0.092	0.000	0.000	0.000	0.000
115	A	121	ASP	-1	-0.855	-0.960	47.853	-0.076	-0.076	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.975	-0.965	46.378	-0.082	-0.082	0.000	0.000	0.000	0.000
117	A	123	GLU	-1	-0.922	-0.932	40.650	-0.124	-0.124	0.000	0.000	0.000	0.000
118	A	124	ASN	0	0.003	-0.021	38.551	0.006	0.006	0.000	0.000	0.000	0.000
119	A	125	LEU	0	-0.029	-0.003	39.421	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	126	ARG	1	0.821	0.892	29.776	0.202	0.202	0.000	0.000	0.000	0.000
121	A	127	ILE	0	-0.017	-0.011	35.307	0.000	0.000	0.000	0.000	0.000	0.000
122	A	128	ILE	0	0.013	0.025	28.255	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	129	LYS	1	0.933	0.952	31.786	0.161	0.161	0.000	0.000	0.000	0.000
124	A	130	LEU	0	-0.008	0.018	27.806	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	131	ALA	0	0.003	-0.012	30.918	0.014	0.014	0.000	0.000	0.000	0.000
126	A	132	VAL	0	0.046	0.016	31.221	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	133	PRO	0	-0.076	-0.031	32.085	0.011	0.011	0.000	0.000	0.000	0.000
128	A	134	VAL	0	0.053	0.038	34.935	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	135	ASN	0	-0.037	-0.015	37.496	0.004	0.004	0.000	0.000	0.000	0.000
130	A	136	ASN	0	-0.023	-0.021	32.492	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	137	PRO	0	0.074	0.039	30.208	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	138	HIS	1	0.818	0.883	27.231	0.187	0.187	0.000	0.000	0.000	0.000
133	A	139	ARG	1	0.888	0.938	29.870	0.126	0.126	0.000	0.000	0.000	0.000
134	A	140	PHE	0	0.055	0.043	32.420	0.002	0.002	0.000	0.000	0.000	0.000
135	A	141	GLN	0	-0.060	-0.045	35.696	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	142	ASP	-1	-0.910	-0.940	38.067	-0.133	-0.133	0.000	0.000	0.000	0.000
137	A	143	PHE	0	-0.030	-0.022	40.699	0.004	0.004	0.000	0.000	0.000	0.000
138	A	144	PHE	0	0.009	-0.025	41.267	0.000	0.000	0.000	0.000	0.000	0.000
139	A	145	LEU	0	0.016	0.013	46.335	0.003	0.003	0.000	0.000	0.000	0.000
140	A	146	SER	0	-0.003	-0.006	48.605	0.002	0.002	0.000	0.000	0.000	0.000
141	A	147	SER	0	0.034	0.007	50.007	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	148	THR	0	-0.089	-0.052	47.633	0.001	0.001	0.000	0.000	0.000	0.000
143	A	149	GLU	-1	-0.922	-0.956	48.725	-0.070	-0.070	0.000	0.000	0.000	0.000
144	A	150	ALA	0	-0.037	0.008	43.658	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	151	GLN	0	-0.026	0.004	43.947	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	152	GLN	0	0.034	0.004	45.788	0.006	0.006	0.000	0.000	0.000	0.000
147	A	153	SER	0	0.003	0.012	48.164	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	154	TYR	0	0.033	-0.004	47.868	0.002	0.002	0.000	0.000	0.000	0.000
149	A	155	LEU	0	0.005	0.001	50.023	0.002	0.002	0.000	0.000	0.000	0.000
150	A	156	GLN	0	-0.007	-0.004	52.546	0.001	0.001	0.000	0.000	0.000	0.000
151	A	157	GLY	0	-0.008	0.003	51.763	0.001	0.001	0.000	0.000	0.000	0.000
152	A	158	PHE	0	-0.046	-0.012	52.668	0.001	0.001	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.002	-0.005	55.876	0.002	0.002	0.000	0.000	0.000	0.000
154	A	160	LYS	1	0.979	0.988	58.923	0.041	0.041	0.000	0.000	0.000	0.000
155	A	161	ASN	0	-0.009	-0.014	62.088	0.001	0.001	0.000	0.000	0.000	0.000
156	A	162	ILE	0	0.017	0.030	58.693	0.001	0.001	0.000	0.000	0.000	0.000
157	A	163	LEU	0	0.015	0.039	57.163	0.000	0.000	0.000	0.000	0.000	0.000
158	A	164	GLU	-1	-0.810	-0.912	61.064	-0.041	-0.041	0.000	0.000	0.000	0.000
159	A	165	ALA	0	-0.003	0.005	64.586	0.001	0.001	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.120	-0.106	60.905	0.000	0.000	0.000	0.000	0.000	0.000
161	A	167	PHE	0	-0.069	-0.053	58.380	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	168	ASP	-1	-0.966	-0.938	64.092	-0.040	-0.040	0.000	0.000	0.000	0.000
163	A	169	SER	0	0.091	0.020	66.409	0.000	0.000	0.000	0.000	0.000	0.000
164	A	170	ASP	-1	-0.901	-0.935	66.977	-0.041	-0.041	0.000	0.000	0.000	0.000
165	A	171	ILE	0	0.020	-0.029	61.434	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	172	LYS	1	0.798	0.900	63.792	0.039	0.039	0.000	0.000	0.000	0.000
167	A	173	GLU	-1	-0.916	-0.939	64.884	-0.044	-0.044	0.000	0.000	0.000	0.000
168	A	174	ILE	0	0.041	0.017	60.587	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	175	SER	0	-0.057	-0.053	59.960	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	176	ARG	1	0.919	0.978	60.131	0.042	0.042	0.000	0.000	0.000	0.000
171	A	177	VAL	0	-0.020	-0.004	61.064	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	178	LEU	0	-0.014	-0.008	57.312	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	179	PHE	0	-0.083	-0.032	55.472	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	180	GLY	0	0.025	0.021	56.590	0.001	0.001	0.000	0.000	0.000	0.000
175	A	192	SER	0	-0.004	-0.015	57.470	0.001	0.001	0.000	0.000	0.000	0.000
176	A	193	GLN	0	-0.037	-0.013	53.265	0.002	0.002	0.000	0.000	0.000	0.000
177	A	194	GLN	0	0.024	0.015	50.404	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	195	GLU	-1	-0.853	-0.931	46.742	-0.080	-0.080	0.000	0.000	0.000	0.000
179	A	196	GLY	0	-0.021	-0.038	45.489	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	197	VAL	0	-0.010	-0.015	41.951	0.002	0.002	0.000	0.000	0.000	0.000
181	A	198	ILE	0	-0.063	-0.008	40.235	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	199	VAL	0	0.024	0.010	44.857	0.002	0.002	0.000	0.000	0.000	0.000
183	A	200	GLU	-1	-0.877	-0.943	48.209	-0.079	-0.079	0.000	0.000	0.000	0.000
184	A	201	LEU	0	-0.056	-0.028	49.639	0.003	0.003	0.000	0.000	0.000	0.000
185	A	202	LYS	1	0.985	0.984	52.743	0.062	0.062	0.000	0.000	0.000	0.000
186	A	203	ARG	1	0.991	0.984	53.752	0.070	0.070	0.000	0.000	0.000	0.000
187	A	204	GLU	-1	-1.006	-1.002	55.495	-0.057	-0.057	0.000	0.000	0.000	0.000
188	A	205	GLN	0	0.131	0.062	55.576	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	206	ILE	0	0.001	0.043	50.357	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	207	ARG	1	0.928	0.973	53.951	0.061	0.061	0.000	0.000	0.000	0.000
191	A	208	GLU	-1	-0.984	-0.974	56.327	-0.060	-0.060	0.000	0.000	0.000	0.000
192	A	209	LEU	0	-0.014	0.007	52.281	0.000	0.000	0.000	0.000	0.000	0.000
193	A	210	THR	0	-0.036	-0.055	51.527	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	211	LYS	1	0.870	0.959	53.963	0.060	0.060	0.000	0.000	0.000	0.000
195	A	212	HIS	0	-0.052	-0.024	54.770	0.000	0.000	0.000	0.000	0.000	0.000
196	A	213	ALA	0	0.054	0.043	51.240	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	225	ASP	-1	-0.954	-0.988	44.657	-0.101	-0.101	0.000	0.000	0.000	0.000
198	A	226	GLN	0	0.016	0.015	46.276	0.002	0.002	0.000	0.000	0.000	0.000
199	A	227	PRO	0	-0.043	-0.020	42.928	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	228	PHE	0	0.016	0.020	37.063	0.004	0.004	0.000	0.000	0.000	0.000
201	A	229	ASN	0	-0.019	-0.048	39.555	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	230	LEU	0	-0.003	0.023	32.515	0.002	0.002	0.000	0.000	0.000	0.000
203	A	231	ARG	1	0.794	0.902	33.408	0.168	0.168	0.000	0.000	0.000	0.000
204	A	232	ASN	0	0.017	0.022	37.620	0.006	0.006	0.000	0.000	0.000	0.000
205	A	233	GLN	0	-0.008	-0.024	38.010	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	234	LYS	1	0.921	0.960	38.589	0.098	0.098	0.000	0.000	0.000	0.000
207	A	235	PRO	0	-0.003	0.018	34.150	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	236	ILE	0	-0.002	-0.002	30.550	0.007	0.007	0.000	0.000	0.000	0.000
209	A	237	TYR	0	-0.046	-0.024	27.348	0.004	0.004	0.000	0.000	0.000	0.000
210	A	238	SER	0	0.013	-0.022	31.716	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	239	ASN	0	0.032	0.036	29.386	0.005	0.005	0.000	0.000	0.000	0.000
212	A	240	LYS	1	0.950	0.963	32.457	0.132	0.132	0.000	0.000	0.000	0.000
213	A	241	LEU	0	-0.005	0.000	28.042	0.007	0.007	0.000	0.000	0.000	0.000
214	A	242	GLY	0	0.067	0.053	29.562	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	243	ARG	1	0.806	0.922	30.625	0.167	0.167	0.000	0.000	0.000	0.000
216	A	244	TRP	0	-0.010	-0.033	24.187	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	245	PHE	0	-0.009	-0.004	30.636	0.012	0.012	0.000	0.000	0.000	0.000
218	A	246	GLU	-1	-0.808	-0.921	28.992	-0.246	-0.246	0.000	0.000	0.000	0.000
219	A	247	ILE	0	0.006	0.030	32.431	0.011	0.011	0.000	0.000	0.000	0.000
220	A	248	THR	0	0.033	-0.013	31.906	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	249	PRO	0	0.106	0.032	33.031	0.008	0.008	0.000	0.000	0.000	0.000
222	A	250	GLU	-1	-0.890	-0.949	34.509	-0.139	-0.139	0.000	0.000	0.000	0.000
223	A	251	LYS	1	0.833	0.924	36.927	0.143	0.143	0.000	0.000	0.000	0.000
224	A	252	ASN	0	0.038	0.002	38.571	0.001	0.001	0.000	0.000	0.000	0.000
225	A	253	PRO	0	0.078	0.054	39.370	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	254	GLN	0	0.118	0.059	39.980	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	255	LEU	0	-0.050	-0.032	34.431	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	256	ARG	1	0.868	0.938	35.673	0.121	0.121	0.000	0.000	0.000	0.000
229	A	257	ASP	-1	-0.955	-0.955	37.367	-0.119	-0.119	0.000	0.000	0.000	0.000
230	A	258	LEU	0	-0.075	-0.037	33.909	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	259	ASP	-1	-0.846	-0.920	31.958	-0.193	-0.193	0.000	0.000	0.000	0.000
232	A	260	MET	0	-0.008	-0.019	30.481	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	261	PHE	0	-0.031	-0.015	25.572	0.010	0.010	0.000	0.000	0.000	0.000
234	A	262	ILE	0	0.003	0.012	30.090	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	263	ARG	1	0.888	0.936	23.778	0.299	0.299	0.000	0.000	0.000	0.000
236	A	264	SER	0	-0.003	0.004	29.236	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	265	VAL	0	0.025	0.011	26.075	0.015	0.015	0.000	0.000	0.000	0.000
238	A	266	ASP	-1	-0.744	-0.870	28.156	-0.197	-0.197	0.000	0.000	0.000	0.000
239	A	267	MET	0	-0.062	-0.026	23.425	0.001	0.001	0.000	0.000	0.000	0.000
240	A	268	LYS	1	0.957	0.979	28.483	0.145	0.145	0.000	0.000	0.000	0.000
241	A	269	GLU	-1	-0.960	-0.967	26.618	-0.187	-0.187	0.000	0.000	0.000	0.000
242	A	270	GLY	0	-0.030	-0.018	24.803	0.017	0.017	0.000	0.000	0.000	0.000
243	A	271	SER	0	-0.026	-0.015	24.901	0.004	0.004	0.000	0.000	0.000	0.000
244	A	272	LEU	0	-0.012	0.004	18.503	-0.033	-0.033	0.000	0.000	0.000	0.000
245	A	273	LEU	0	-0.049	-0.010	21.098	0.031	0.031	0.000	0.000	0.000	0.000
246	A	274	LEU	0	-0.028	-0.038	19.851	-0.049	-0.049	0.000	0.000	0.000	0.000
247	A	275	PRO	0	0.011	0.006	15.811	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	276	HIS	0	-0.026	-0.002	17.702	0.070	0.070	0.000	0.000	0.000	0.000
249	A	277	TYR	0	0.037	0.019	17.475	-0.070	-0.070	0.000	0.000	0.000	0.000
250	A	278	ASN	0	-0.011	-0.007	19.292	0.079	0.079	0.000	0.000	0.000	0.000
251	A	279	SER	0	-0.007	-0.011	21.168	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	280	LYS	1	0.857	0.917	22.758	0.203	0.203	0.000	0.000	0.000	0.000
253	A	281	ALA	0	-0.042	-0.005	24.164	0.000	0.000	0.000	0.000	0.000	0.000
254	A	282	ILE	0	-0.036	-0.013	20.612	-0.036	-0.036	0.000	0.000	0.000	0.000
255	A	283	VAL	0	-0.010	-0.007	20.879	0.031	0.031	0.000	0.000	0.000	0.000
256	A	284	ILE	0	-0.014	0.005	20.914	-0.051	-0.051	0.000	0.000	0.000	0.000
257	A	285	LEU	0	-0.025	-0.010	20.415	0.034	0.034	0.000	0.000	0.000	0.000
258	A	286	VAL	0	0.042	0.006	22.689	-0.027	-0.027	0.000	0.000	0.000	0.000
259	A	287	ILE	0	-0.025	-0.011	22.098	0.010	0.010	0.000	0.000	0.000	0.000
260	A	288	ASN	0	0.004	0.022	25.432	0.010	0.010	0.000	0.000	0.000	0.000
261	A	289	GLU	-1	-0.841	-0.928	29.012	-0.175	-0.175	0.000	0.000	0.000	0.000
262	A	290	GLY	0	0.053	0.022	27.364	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	291	LYS	1	0.919	0.948	22.551	0.265	0.265	0.000	0.000	0.000	0.000
264	A	292	ALA	0	-0.002	-0.005	20.590	0.013	0.013	0.000	0.000	0.000	0.000
265	A	293	ASN	0	-0.053	0.003	15.491	-0.043	-0.043	0.000	0.000	0.000	0.000
266	A	294	ILE	0	0.005	0.009	14.204	0.031	0.031	0.000	0.000	0.000	0.000
267	A	295	GLU	-1	-0.905	-0.951	11.332	-1.258	-1.258	0.000	0.000	0.000	0.000
268	A	296	LEU	0	0.023	0.016	10.731	0.143	0.143	0.000	0.000	0.000	0.000
269	A	297	VAL	0	-0.016	-0.014	8.112	-0.481	-0.481	0.000	0.000	0.000	0.000
270	A	298	GLY	0	0.078	0.022	8.138	0.318	0.318	0.000	0.000	0.000	0.000
271	A	299	GLN	0	0.054	0.041	8.152	-0.216	-0.216	0.000	0.000	0.000	0.000
272	A	300	ARG	1	0.904	0.964	4.678	-1.065	-0.962	-0.001	-0.001	-0.100	0.000
273	A	301	GLU	-1	-0.978	-0.972	6.811	-0.349	-0.349	0.000	0.000	0.000	0.000
274	A	311	GLU	-1	-0.988	-0.998	14.735	-0.087	-0.087	0.000	0.000	0.000	0.000
275	A	312	SER	0	-0.009	-0.004	10.582	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	313	TRP	0	0.005	-0.009	12.284	-0.079	-0.079	0.000	0.000	0.000	0.000
277	A	314	GLU	-1	-0.907	-0.926	6.985	1.462	1.462	0.000	0.000	0.000	0.000
278	A	315	VAL	0	0.009	0.002	6.585	-0.154	-0.154	0.000	0.000	0.000	0.000
279	A	316	GLN	0	-0.017	-0.009	2.697	-0.593	0.764	0.166	-0.424	-1.100	-0.002
280	A	317	ARG	1	0.851	0.919	3.358	2.966	3.318	0.001	-0.063	-0.289	0.000
281	A	318	TYR	0	-0.062	-0.059	5.417	-1.024	-1.024	0.000	0.000	0.000	0.000
282	A	319	ARG	1	0.902	0.944	8.243	1.181	1.181	0.000	0.000	0.000	0.000
283	A	320	ALA	0	-0.039	-0.038	10.340	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	321	GLU	-1	-0.950	-0.955	13.244	-0.416	-0.416	0.000	0.000	0.000	0.000
285	A	322	LEU	0	-0.030	-0.019	16.660	0.004	0.004	0.000	0.000	0.000	0.000
286	A	323	SER	0	-0.050	-0.029	19.505	0.033	0.033	0.000	0.000	0.000	0.000
287	A	324	GLU	-1	-0.936	-0.977	22.936	-0.216	-0.216	0.000	0.000	0.000	0.000
288	A	325	ASP	-1	-0.812	-0.904	25.907	-0.227	-0.227	0.000	0.000	0.000	0.000
289	A	326	ASP	-1	-0.827	-0.855	20.451	-0.399	-0.399	0.000	0.000	0.000	0.000
290	A	327	VAL	0	0.004	-0.015	21.023	0.007	0.007	0.000	0.000	0.000	0.000
291	A	328	PHE	0	-0.029	-0.026	13.231	-0.061	-0.061	0.000	0.000	0.000	0.000
292	A	329	ILE	0	-0.033	-0.005	16.850	0.045	0.045	0.000	0.000	0.000	0.000
293	A	330	ILE	0	0.002	-0.008	16.307	-0.102	-0.102	0.000	0.000	0.000	0.000
294	A	331	PRO	0	-0.003	-0.002	14.719	0.081	0.081	0.000	0.000	0.000	0.000
295	A	332	ALA	0	0.060	0.034	17.348	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	333	THR	0	-0.072	-0.034	17.694	-0.021	-0.021	0.000	0.000	0.000	0.000
297	A	334	TYR	0	-0.055	-0.027	12.247	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	335	PRO	0	-0.013	0.002	12.443	0.037	0.037	0.000	0.000	0.000	0.000
299	A	336	VAL	0	-0.005	-0.004	13.034	-0.174	-0.174	0.000	0.000	0.000	0.000
300	A	337	ALA	0	0.023	0.011	14.812	0.096	0.096	0.000	0.000	0.000	0.000
301	A	338	ILE	0	-0.001	0.001	16.009	-0.070	-0.070	0.000	0.000	0.000	0.000
302	A	339	ASN	0	0.042	0.011	18.425	0.069	0.069	0.000	0.000	0.000	0.000
303	A	340	ALA	0	0.064	0.048	20.126	-0.018	-0.018	0.000	0.000	0.000	0.000
304	A	341	THR	0	-0.043	-0.015	20.021	0.034	0.034	0.000	0.000	0.000	0.000
305	A	342	SER	0	0.070	-0.020	23.196	0.020	0.020	0.000	0.000	0.000	0.000
306	A	343	ASN	0	-0.017	0.008	26.671	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	344	LEU	0	0.032	0.027	23.654	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	345	ASN	0	0.014	0.000	27.998	0.009	0.009	0.000	0.000	0.000	0.000
309	A	346	PHE	0	-0.030	-0.011	23.727	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	347	PHE	0	0.063	0.019	27.168	0.014	0.014	0.000	0.000	0.000	0.000
311	A	348	ALA	0	-0.014	-0.017	24.880	-0.027	-0.027	0.000	0.000	0.000	0.000
312	A	349	PHE	0	0.005	0.008	26.077	0.024	0.024	0.000	0.000	0.000	0.000
313	A	350	GLY	0	0.013	0.002	25.545	-0.030	-0.030	0.000	0.000	0.000	0.000
314	A	351	ILE	0	0.043	0.011	25.343	0.023	0.023	0.000	0.000	0.000	0.000
315	A	352	ASN	0	0.064	0.030	25.407	0.004	0.004	0.000	0.000	0.000	0.000
316	A	353	ALA	0	-0.057	-0.014	27.492	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	354	GLU	-1	-0.876	-0.924	29.203	-0.140	-0.140	0.000	0.000	0.000	0.000
318	A	355	ASN	0	0.024	0.002	30.886	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	356	ASN	0	0.038	0.031	25.131	-0.018	-0.018	0.000	0.000	0.000	0.000
320	A	357	GLN	0	-0.035	-0.028	26.259	0.007	0.007	0.000	0.000	0.000	0.000
321	A	358	ARG	1	0.874	0.931	24.057	0.190	0.190	0.000	0.000	0.000	0.000
322	A	359	ASN	0	-0.019	0.004	21.633	0.035	0.035	0.000	0.000	0.000	0.000
323	A	360	PHE	0	0.028	0.007	21.096	-0.047	-0.047	0.000	0.000	0.000	0.000
324	A	361	LEU	0	-0.023	-0.017	16.252	0.018	0.018	0.000	0.000	0.000	0.000
325	A	362	ALA	0	0.015	-0.026	20.239	0.010	0.010	0.000	0.000	0.000	0.000
326	A	363	GLY	0	-0.036	-0.009	22.153	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	364	GLU	-1	-0.900	-0.955	25.687	-0.115	-0.115	0.000	0.000	0.000	0.000
328	A	365	LYS	1	0.824	0.920	29.032	0.169	0.169	0.000	0.000	0.000	0.000
329	A	366	ASP	-1	-0.797	-0.899	27.072	-0.200	-0.200	0.000	0.000	0.000	0.000
330	A	367	ASN	0	0.060	0.049	23.414	-0.020	-0.020	0.000	0.000	0.000	0.000
331	A	368	VAL	0	0.073	0.038	21.937	0.012	0.012	0.000	0.000	0.000	0.000
332	A	369	ILE	0	-0.030	-0.019	19.238	0.015	0.015	0.000	0.000	0.000	0.000
333	A	370	SER	0	-0.133	-0.075	23.314	0.020	0.020	0.000	0.000	0.000	0.000
334	A	371	GLU	-1	-0.898	-0.945	26.701	-0.102	-0.102	0.000	0.000	0.000	0.000
335	A	372	ILE	0	-0.112	-0.027	22.992	0.009	0.009	0.000	0.000	0.000	0.000
336	A	373	PRO	0	0.022	0.016	27.473	0.003	0.003	0.000	0.000	0.000	0.000
337	A	374	THR	0	0.080	0.008	29.007	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	375	GLU	-1	-0.891	-0.962	28.614	-0.035	-0.035	0.000	0.000	0.000	0.000
339	A	376	VAL	0	0.000	0.013	25.430	0.008	0.008	0.000	0.000	0.000	0.000
340	A	377	LEU	0	-0.032	-0.015	24.221	0.005	0.005	0.000	0.000	0.000	0.000
341	A	378	ASP	-1	-0.899	-0.969	24.186	0.011	0.011	0.000	0.000	0.000	0.000
342	A	379	VAL	0	-0.001	0.015	24.958	0.013	0.013	0.000	0.000	0.000	0.000
343	A	380	THR	0	-0.100	-0.029	20.169	0.005	0.005	0.000	0.000	0.000	0.000
344	A	381	PHE	0	-0.073	-0.044	17.595	0.002	0.002	0.000	0.000	0.000	0.000
345	A	382	PRO	0	0.003	0.009	18.919	0.008	0.008	0.000	0.000	0.000	0.000
346	A	383	ALA	0	-0.076	-0.039	21.764	0.002	0.002	0.000	0.000	0.000	0.000
347	A	384	SER	0	0.107	0.059	24.061	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	385	GLY	0	0.067	0.021	26.751	-0.010	-0.010	0.000	0.000	0.000	0.000
349	A	386	GLU	-1	-0.883	-0.945	28.002	-0.042	-0.042	0.000	0.000	0.000	0.000
350	A	387	LYS	1	0.838	0.920	26.115	-0.027	-0.027	0.000	0.000	0.000	0.000
351	A	388	VAL	0	0.039	0.027	22.237	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	389	GLN	0	0.142	0.069	24.665	-0.027	-0.027	0.000	0.000	0.000	0.000
353	A	390	LYS	1	0.903	0.951	27.223	0.029	0.029	0.000	0.000	0.000	0.000
354	A	391	LEU	0	-0.116	-0.059	20.830	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	392	ILE	0	0.005	-0.001	22.105	-0.015	-0.015	0.000	0.000	0.000	0.000
356	A	393	LYS	1	0.928	0.970	24.953	0.078	0.078	0.000	0.000	0.000	0.000
357	A	394	LYS	1	0.872	0.949	25.548	0.084	0.084	0.000	0.000	0.000	0.000
358	A	395	GLN	0	0.005	-0.032	23.759	0.014	0.014	0.000	0.000	0.000	0.000
359	A	396	SER	0	0.025	0.027	26.821	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	397	GLU	-1	-0.899	-0.934	27.431	-0.141	-0.141	0.000	0.000	0.000	0.000
361	A	398	SER	0	-0.001	-0.011	27.314	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	399	GLN	0	0.006	-0.002	24.714	0.019	0.019	0.000	0.000	0.000	0.000
363	A	400	PHE	0	-0.050	-0.013	24.284	-0.028	-0.028	0.000	0.000	0.000	0.000
364	A	401	VAL	0	0.011	0.016	23.412	0.023	0.023	0.000	0.000	0.000	0.000
365	A	402	ASP	-1	-0.873	-0.941	25.839	-0.176	-0.176	0.000	0.000	0.000	0.000
366	A	403	ALA	0	-0.051	-0.028	21.434	-0.021	-0.021	0.000	0.000	0.000	0.000

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