FMO DATABASE

FMODB ID: 2J34R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6067549.875781
FMO2-HF: Nuclear repulsion	5922332.538765
FMO2-HF: Total energy	-145217.337016
FMO2-MP2: Total energy	-145650.816444

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.
-3.303	-0.341	0.159	-1.025	-2.097	0

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 : 0.040 / q_NPA : 0.011

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	0.023	0.019	3.873	-0.134	1.369	-0.013	-0.679	-0.811	0.001
4	A	10	ARG	1	0.924	0.953	5.591	0.021	0.021	0.000	0.000	0.000	0.000
5	A	11	GLY	0	0.040	0.019	8.975	0.084	0.084	0.000	0.000	0.000	0.000
6	A	12	LYS	1	0.966	0.981	12.268	-0.075	-0.075	0.000	0.000	0.000	0.000
7	A	13	ASN	0	0.018	0.014	6.652	-0.204	-0.204	0.000	0.000	0.000	0.000
8	A	14	ASN	0	0.035	0.012	8.432	-0.347	-0.347	0.000	0.000	0.000	0.000
9	A	15	PRO	0	-0.005	-0.008	9.318	0.176	0.176	0.000	0.000	0.000	0.000
10	A	16	PHE	0	0.027	0.009	10.077	0.120	0.120	0.000	0.000	0.000	0.000
11	A	17	TYR	0	-0.025	-0.018	13.864	0.059	0.059	0.000	0.000	0.000	0.000
12	A	18	PHE	0	-0.051	-0.026	15.565	0.001	0.001	0.000	0.000	0.000	0.000
13	A	19	ASN	0	-0.039	-0.010	18.177	0.027	0.027	0.000	0.000	0.000	0.000
14	A	20	SER	0	0.129	0.028	19.966	0.000	0.000	0.000	0.000	0.000	0.000
15	A	21	ASP	-1	-0.926	-0.953	23.655	-0.078	-0.078	0.000	0.000	0.000	0.000
16	A	22	ARG	1	0.809	0.891	19.484	0.167	0.167	0.000	0.000	0.000	0.000
17	A	23	TRP	0	-0.009	-0.011	16.434	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	24	PHE	0	0.045	0.035	22.370	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	25	HIS	0	-0.009	-0.002	26.072	0.006	0.006	0.000	0.000	0.000	0.000
20	A	26	THR	0	-0.029	-0.020	29.062	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.040	-0.017	32.514	0.003	0.003	0.000	0.000	0.000	0.000
22	A	28	PHE	0	0.034	0.019	35.521	0.004	0.004	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.948	0.958	32.731	0.047	0.047	0.000	0.000	0.000	0.000
24	A	30	ASN	0	-0.009	-0.011	38.511	0.001	0.001	0.000	0.000	0.000	0.000
25	A	31	GLN	0	0.013	-0.005	40.861	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	32	PHE	0	0.020	0.017	43.144	0.002	0.002	0.000	0.000	0.000	0.000
27	A	33	GLY	0	0.072	0.031	39.489	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	34	HIS	0	-0.092	-0.031	32.683	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	35	LEU	0	0.052	0.031	34.558	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	36	ARG	1	0.790	0.879	27.043	0.115	0.115	0.000	0.000	0.000	0.000
31	A	37	VAL	0	0.018	0.010	28.980	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	38	LEU	0	-0.005	0.016	22.178	0.001	0.001	0.000	0.000	0.000	0.000
33	A	39	GLN	0	-0.025	-0.008	22.687	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	40	ARG	1	0.829	0.887	23.153	0.223	0.223	0.000	0.000	0.000	0.000
35	A	41	PHE	0	0.100	0.035	19.645	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	42	ASP	-1	-0.765	-0.851	18.583	-0.319	-0.319	0.000	0.000	0.000	0.000
37	A	43	GLN	0	-0.052	-0.027	19.406	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	44	ARG	1	0.835	0.926	14.051	0.430	0.430	0.000	0.000	0.000	0.000
39	A	45	SER	0	0.047	0.015	12.096	-0.036	-0.036	0.000	0.000	0.000	0.000
40	A	46	LYS	1	0.872	0.924	14.893	0.453	0.453	0.000	0.000	0.000	0.000
41	A	47	GLN	0	0.053	0.041	9.525	0.110	0.110	0.000	0.000	0.000	0.000
42	A	48	MET	0	-0.017	-0.001	14.772	0.032	0.032	0.000	0.000	0.000	0.000
43	A	49	GLN	0	-0.014	-0.011	17.968	0.023	0.023	0.000	0.000	0.000	0.000
44	A	50	ASN	0	0.033	0.004	20.632	0.020	0.020	0.000	0.000	0.000	0.000
45	A	51	LEU	0	0.014	0.009	20.205	0.025	0.025	0.000	0.000	0.000	0.000
46	A	52	GLU	-1	-0.879	-0.912	23.476	-0.236	-0.236	0.000	0.000	0.000	0.000
47	A	53	ASN	0	-0.050	-0.031	24.995	0.029	0.029	0.000	0.000	0.000	0.000
48	A	54	TYR	0	0.059	0.041	26.077	0.009	0.009	0.000	0.000	0.000	0.000
49	A	55	ARG	1	0.761	0.868	26.711	0.165	0.165	0.000	0.000	0.000	0.000
50	A	56	VAL	0	0.055	0.039	25.235	0.005	0.005	0.000	0.000	0.000	0.000
51	A	57	VAL	0	-0.046	-0.031	27.891	0.003	0.003	0.000	0.000	0.000	0.000
52	A	58	GLU	-1	-0.771	-0.875	28.045	-0.123	-0.123	0.000	0.000	0.000	0.000
53	A	59	PHE	0	-0.026	-0.024	32.047	0.004	0.004	0.000	0.000	0.000	0.000
54	A	60	ASN	0	-0.006	-0.006	34.896	0.001	0.001	0.000	0.000	0.000	0.000
55	A	61	SER	0	-0.013	-0.011	36.850	0.001	0.001	0.000	0.000	0.000	0.000
56	A	62	LYS	1	0.959	0.985	40.518	0.032	0.032	0.000	0.000	0.000	0.000
57	A	63	PRO	0	-0.002	0.032	42.862	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	64	ASN	0	-0.037	-0.056	45.792	0.002	0.002	0.000	0.000	0.000	0.000
59	A	65	THR	0	-0.047	-0.023	44.611	0.000	0.000	0.000	0.000	0.000	0.000
60	A	66	LEU	0	-0.012	-0.009	46.725	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	67	LEU	0	-0.060	-0.012	40.774	0.000	0.000	0.000	0.000	0.000	0.000
62	A	68	LEU	0	0.009	-0.012	44.644	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	69	PRO	0	0.000	-0.006	45.927	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	70	HIS	1	0.844	0.923	40.558	0.076	0.076	0.000	0.000	0.000	0.000
65	A	71	HIS	0	0.058	0.049	43.833	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	72	ALA	0	0.040	0.015	38.898	0.000	0.000	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.795	-0.884	38.196	-0.110	-0.110	0.000	0.000	0.000	0.000
68	A	74	ALA	0	0.001	-0.014	35.412	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	75	ASP	-1	-0.803	-0.871	36.257	-0.106	-0.106	0.000	0.000	0.000	0.000
70	A	76	PHE	0	0.015	-0.017	34.463	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	77	LEU	0	0.005	0.013	32.874	0.005	0.005	0.000	0.000	0.000	0.000
72	A	78	LEU	0	-0.020	-0.007	33.911	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	79	VAL	0	0.013	-0.013	32.973	0.001	0.001	0.000	0.000	0.000	0.000
74	A	80	VAL	0	-0.009	0.003	35.109	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	81	LEU	0	-0.035	-0.008	30.140	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	82	ASN	0	0.016	-0.005	34.234	0.003	0.003	0.000	0.000	0.000	0.000
77	A	83	GLY	0	0.077	0.045	36.741	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	84	ARG	1	0.736	0.839	40.474	0.039	0.039	0.000	0.000	0.000	0.000
79	A	85	ALA	0	0.000	-0.005	42.107	0.001	0.001	0.000	0.000	0.000	0.000
80	A	86	VAL	0	-0.013	-0.003	44.079	0.000	0.000	0.000	0.000	0.000	0.000
81	A	87	LEU	0	0.005	0.011	42.314	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	88	THR	0	-0.038	-0.014	45.688	0.004	0.004	0.000	0.000	0.000	0.000
83	A	89	LEU	0	0.013	0.012	44.325	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	90	VAL	0	-0.052	-0.040	48.271	0.003	0.003	0.000	0.000	0.000	0.000
85	A	91	ASN	0	0.025	0.020	49.605	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	92	PRO	0	-0.028	-0.024	52.129	0.002	0.002	0.000	0.000	0.000	0.000
87	A	93	ASP	-1	-0.903	-0.950	54.354	-0.054	-0.054	0.000	0.000	0.000	0.000
88	A	94	GLY	0	0.006	0.001	55.312	0.002	0.002	0.000	0.000	0.000	0.000
89	A	95	ARG	1	0.888	0.946	52.931	0.043	0.043	0.000	0.000	0.000	0.000
90	A	96	ASP	-1	-0.839	-0.919	48.381	-0.060	-0.060	0.000	0.000	0.000	0.000
91	A	97	SER	0	-0.016	-0.039	49.806	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	98	ASN	0	-0.032	-0.010	46.957	0.003	0.003	0.000	0.000	0.000	0.000
93	A	99	ILE	0	-0.001	0.008	46.782	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	100	LEU	0	-0.056	-0.028	41.209	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	101	GLU	-1	-0.759	-0.890	42.658	-0.047	-0.047	0.000	0.000	0.000	0.000
96	A	102	GLN	0	0.022	0.017	36.912	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	103	GLY	0	-0.034	-0.024	36.347	0.002	0.002	0.000	0.000	0.000	0.000
98	A	104	HIS	0	0.001	0.004	37.418	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	105	ALA	0	-0.035	-0.018	36.570	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	106	GLN	0	-0.002	0.000	38.492	0.006	0.006	0.000	0.000	0.000	0.000
101	A	107	LYS	1	0.818	0.905	38.282	0.104	0.104	0.000	0.000	0.000	0.000
102	A	108	ILE	0	-0.014	-0.009	39.233	0.006	0.006	0.000	0.000	0.000	0.000
103	A	109	PRO	0	0.041	0.020	39.951	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	110	ALA	0	0.022	0.032	39.638	0.004	0.004	0.000	0.000	0.000	0.000
105	A	111	GLY	0	-0.023	-0.010	41.304	0.003	0.003	0.000	0.000	0.000	0.000
106	A	112	THR	0	-0.037	-0.030	43.983	0.005	0.005	0.000	0.000	0.000	0.000
107	A	113	THR	0	-0.026	-0.012	44.780	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	114	PHE	0	-0.030	-0.021	40.182	0.000	0.000	0.000	0.000	0.000	0.000
109	A	115	PHE	0	-0.001	-0.008	45.520	0.001	0.001	0.000	0.000	0.000	0.000
110	A	116	LEU	0	0.014	0.006	40.955	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	117	VAL	0	0.019	0.006	44.956	0.001	0.001	0.000	0.000	0.000	0.000
112	A	118	ASN	0	-0.028	0.006	42.910	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	119	PRO	0	-0.027	-0.029	45.315	0.003	0.003	0.000	0.000	0.000	0.000
114	A	120	ASP	-1	-0.759	-0.855	45.859	-0.033	-0.033	0.000	0.000	0.000	0.000
115	A	121	ASP	-1	-0.810	-0.913	47.878	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.983	-0.996	46.570	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	123	GLU	-1	-0.850	-0.899	40.111	-0.042	-0.042	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.066	-0.052	39.110	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	125	LEU	0	-0.029	-0.002	39.080	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	126	ARG	1	0.757	0.837	30.288	0.081	0.081	0.000	0.000	0.000	0.000
121	A	127	ILE	0	-0.001	0.000	35.252	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	128	ILE	0	0.014	0.016	28.194	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	129	LYS	1	0.894	0.948	31.799	0.110	0.110	0.000	0.000	0.000	0.000
124	A	130	LEU	0	-0.007	0.015	27.492	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	131	ALA	0	-0.019	-0.015	30.448	0.012	0.012	0.000	0.000	0.000	0.000
126	A	132	VAL	0	0.042	0.008	30.779	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	133	PRO	0	-0.058	-0.029	31.737	0.011	0.011	0.000	0.000	0.000	0.000
128	A	134	VAL	0	0.012	0.024	34.610	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	135	ASN	0	-0.059	-0.042	37.281	0.001	0.001	0.000	0.000	0.000	0.000
130	A	136	ASN	0	0.015	-0.009	32.168	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	137	PRO	0	0.063	0.044	29.867	0.000	0.000	0.000	0.000	0.000	0.000
132	A	138	HIS	1	0.828	0.904	26.680	0.195	0.195	0.000	0.000	0.000	0.000
133	A	139	ARG	1	0.848	0.899	29.467	0.103	0.103	0.000	0.000	0.000	0.000
134	A	140	PHE	0	0.065	0.060	32.048	0.001	0.001	0.000	0.000	0.000	0.000
135	A	141	GLN	0	-0.040	-0.020	35.362	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	142	ASP	-1	-0.827	-0.906	38.245	-0.089	-0.089	0.000	0.000	0.000	0.000
137	A	143	PHE	0	-0.041	-0.028	40.313	0.002	0.002	0.000	0.000	0.000	0.000
138	A	144	PHE	0	0.014	-0.006	40.989	0.000	0.000	0.000	0.000	0.000	0.000
139	A	145	LEU	0	0.012	0.009	45.983	0.001	0.001	0.000	0.000	0.000	0.000
140	A	146	SER	0	-0.001	0.006	47.889	0.002	0.002	0.000	0.000	0.000	0.000
141	A	147	SER	0	0.039	0.016	49.524	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	148	THR	0	-0.086	-0.035	47.538	0.002	0.002	0.000	0.000	0.000	0.000
143	A	149	GLU	-1	-0.918	-0.958	48.717	-0.031	-0.031	0.000	0.000	0.000	0.000
144	A	150	ALA	0	-0.041	-0.004	43.423	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	151	GLN	0	-0.029	-0.011	43.956	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	152	GLN	0	0.016	0.020	45.925	0.004	0.004	0.000	0.000	0.000	0.000
147	A	153	SER	0	-0.009	-0.016	47.637	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	154	TYR	0	0.008	-0.018	47.523	0.001	0.001	0.000	0.000	0.000	0.000
149	A	155	LEU	0	0.028	0.011	49.571	0.000	0.000	0.000	0.000	0.000	0.000
150	A	156	GLN	0	0.004	0.007	52.320	0.001	0.001	0.000	0.000	0.000	0.000
151	A	157	GLY	0	-0.016	0.000	51.492	0.001	0.001	0.000	0.000	0.000	0.000
152	A	158	PHE	0	-0.040	-0.007	52.432	0.000	0.000	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.004	-0.004	55.558	0.002	0.002	0.000	0.000	0.000	0.000
154	A	160	LYS	1	0.857	0.907	58.463	0.031	0.031	0.000	0.000	0.000	0.000
155	A	161	ASN	0	0.022	-0.007	61.840	0.001	0.001	0.000	0.000	0.000	0.000
156	A	162	ILE	0	0.019	0.027	58.328	0.000	0.000	0.000	0.000	0.000	0.000
157	A	163	LEU	0	0.010	0.021	57.279	0.000	0.000	0.000	0.000	0.000	0.000
158	A	164	GLU	-1	-0.757	-0.875	61.010	-0.030	-0.030	0.000	0.000	0.000	0.000
159	A	165	ALA	0	-0.025	-0.015	64.054	0.001	0.001	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.072	-0.044	60.510	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	167	PHE	0	-0.074	-0.049	57.868	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	168	ASP	-1	-0.947	-0.949	64.007	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	169	SER	0	-0.007	-0.024	66.689	0.001	0.001	0.000	0.000	0.000	0.000
164	A	170	ASP	-1	-0.787	-0.874	66.652	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	171	ILE	0	0.037	0.002	60.495	0.000	0.000	0.000	0.000	0.000	0.000
166	A	172	LYS	1	0.797	0.884	63.218	0.025	0.025	0.000	0.000	0.000	0.000
167	A	173	GLU	-1	-0.843	-0.872	64.769	-0.027	-0.027	0.000	0.000	0.000	0.000
168	A	174	ILE	0	0.034	0.011	60.087	0.000	0.000	0.000	0.000	0.000	0.000
169	A	175	SER	0	-0.046	-0.047	59.733	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	176	ARG	1	0.836	0.907	59.975	0.025	0.025	0.000	0.000	0.000	0.000
171	A	177	VAL	0	-0.037	-0.010	60.989	0.001	0.001	0.000	0.000	0.000	0.000
172	A	178	LEU	0	-0.025	-0.004	56.786	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	179	PHE	0	-0.044	-0.024	55.139	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	180	GLY	0	-0.008	0.012	56.574	0.001	0.001	0.000	0.000	0.000	0.000
175	A	192	SER	0	-0.015	-0.022	58.451	0.001	0.001	0.000	0.000	0.000	0.000
176	A	193	GLN	0	0.000	0.004	53.055	0.001	0.001	0.000	0.000	0.000	0.000
177	A	194	GLN	0	-0.030	-0.026	50.354	0.000	0.000	0.000	0.000	0.000	0.000
178	A	195	GLU	-1	-0.759	-0.872	45.855	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	196	GLY	0	0.022	-0.014	45.236	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	197	VAL	0	-0.025	-0.006	41.860	0.001	0.001	0.000	0.000	0.000	0.000
181	A	198	ILE	0	-0.036	0.001	39.824	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	199	VAL	0	0.025	0.022	44.512	0.002	0.002	0.000	0.000	0.000	0.000
183	A	200	GLU	-1	-0.819	-0.898	47.827	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	201	LEU	0	-0.036	-0.008	49.608	0.000	0.000	0.000	0.000	0.000	0.000
185	A	202	LYS	1	0.840	0.899	52.498	0.028	0.028	0.000	0.000	0.000	0.000
186	A	203	ARG	1	0.985	0.981	53.979	0.024	0.024	0.000	0.000	0.000	0.000
187	A	204	GLU	-1	-0.948	-0.986	55.660	-0.025	-0.025	0.000	0.000	0.000	0.000
188	A	205	GLN	0	0.048	0.023	55.314	0.000	0.000	0.000	0.000	0.000	0.000
189	A	206	ILE	0	0.045	0.045	50.136	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	207	ARG	1	0.948	0.994	53.868	0.025	0.025	0.000	0.000	0.000	0.000
191	A	208	GLU	-1	-0.856	-0.908	56.579	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	209	LEU	0	-0.028	-0.007	51.455	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	210	THR	0	0.000	-0.026	51.115	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	211	LYS	1	0.708	0.853	53.724	0.031	0.031	0.000	0.000	0.000	0.000
195	A	212	HIS	0	-0.038	-0.026	54.688	0.000	0.000	0.000	0.000	0.000	0.000
196	A	213	ALA	0	0.015	0.031	50.779	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	225	ASP	-1	-0.825	-0.909	44.482	-0.078	-0.078	0.000	0.000	0.000	0.000
198	A	226	GLN	0	-0.036	-0.009	45.565	0.002	0.002	0.000	0.000	0.000	0.000
199	A	227	PRO	0	0.008	0.010	42.884	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	228	PHE	0	-0.007	0.001	37.175	0.003	0.003	0.000	0.000	0.000	0.000
201	A	229	ASN	0	-0.008	-0.026	39.684	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	230	LEU	0	-0.005	0.010	32.653	0.001	0.001	0.000	0.000	0.000	0.000
203	A	231	ARG	1	0.793	0.858	33.132	0.077	0.077	0.000	0.000	0.000	0.000
204	A	232	ASN	0	-0.003	0.003	37.861	0.008	0.008	0.000	0.000	0.000	0.000
205	A	233	GLN	0	-0.004	0.000	38.149	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	234	LYS	1	0.947	0.965	39.088	0.051	0.051	0.000	0.000	0.000	0.000
207	A	235	PRO	0	-0.009	0.012	34.091	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	236	ILE	0	-0.033	-0.011	31.140	0.004	0.004	0.000	0.000	0.000	0.000
209	A	237	TYR	0	-0.039	-0.050	28.088	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	238	SER	0	0.040	-0.007	31.912	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	239	ASN	0	-0.045	-0.017	29.595	0.001	0.001	0.000	0.000	0.000	0.000
212	A	240	LYS	1	0.892	0.936	32.087	0.008	0.008	0.000	0.000	0.000	0.000
213	A	241	LEU	0	-0.004	0.010	28.105	0.004	0.004	0.000	0.000	0.000	0.000
214	A	242	GLY	0	0.058	0.031	29.367	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	243	ARG	1	0.808	0.898	30.429	0.063	0.063	0.000	0.000	0.000	0.000
216	A	244	TRP	0	-0.008	-0.017	23.762	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	245	PHE	0	0.012	0.010	30.867	0.003	0.003	0.000	0.000	0.000	0.000
218	A	246	GLU	-1	-0.743	-0.849	28.578	-0.168	-0.168	0.000	0.000	0.000	0.000
219	A	247	ILE	0	-0.010	0.016	32.472	0.007	0.007	0.000	0.000	0.000	0.000
220	A	248	THR	0	0.056	0.004	31.921	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	249	PRO	0	0.078	0.032	33.145	0.009	0.009	0.000	0.000	0.000	0.000
222	A	250	GLU	-1	-0.833	-0.904	34.108	-0.131	-0.131	0.000	0.000	0.000	0.000
223	A	251	LYS	1	0.854	0.931	36.029	0.113	0.113	0.000	0.000	0.000	0.000
224	A	252	ASN	0	0.023	0.008	38.187	0.003	0.003	0.000	0.000	0.000	0.000
225	A	253	PRO	0	0.043	0.035	39.205	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	254	GLN	0	0.023	-0.012	39.508	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	255	LEU	0	-0.013	-0.008	34.343	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	256	ARG	1	0.767	0.849	35.190	0.116	0.116	0.000	0.000	0.000	0.000
229	A	257	ASP	-1	-0.891	-0.943	37.033	-0.109	-0.109	0.000	0.000	0.000	0.000
230	A	258	LEU	0	-0.062	-0.034	33.562	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	259	ASP	-1	-0.792	-0.892	31.233	-0.193	-0.193	0.000	0.000	0.000	0.000
232	A	260	MET	0	-0.023	-0.012	29.794	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	261	PHE	0	-0.020	-0.012	25.369	0.011	0.011	0.000	0.000	0.000	0.000
234	A	262	ILE	0	0.003	0.012	30.039	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	263	ARG	1	0.802	0.884	23.858	0.205	0.205	0.000	0.000	0.000	0.000
236	A	264	SER	0	0.027	0.018	29.649	0.001	0.001	0.000	0.000	0.000	0.000
237	A	265	VAL	0	-0.020	-0.005	26.222	0.007	0.007	0.000	0.000	0.000	0.000
238	A	266	ASP	-1	-0.747	-0.811	28.940	-0.074	-0.074	0.000	0.000	0.000	0.000
239	A	267	MET	0	-0.055	-0.030	23.015	0.000	0.000	0.000	0.000	0.000	0.000
240	A	268	LYS	1	0.941	0.972	28.582	0.022	0.022	0.000	0.000	0.000	0.000
241	A	269	GLU	-1	-0.867	-0.914	26.901	0.004	0.004	0.000	0.000	0.000	0.000
242	A	270	GLY	0	-0.001	0.007	24.851	0.005	0.005	0.000	0.000	0.000	0.000
243	A	271	SER	0	-0.023	-0.024	24.631	0.009	0.009	0.000	0.000	0.000	0.000
244	A	272	LEU	0	-0.061	-0.031	18.467	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	273	LEU	0	-0.015	0.003	21.143	0.003	0.003	0.000	0.000	0.000	0.000
246	A	274	LEU	0	-0.005	-0.021	19.827	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	275	PRO	0	-0.018	-0.013	15.819	-0.023	-0.023	0.000	0.000	0.000	0.000
248	A	276	HIS	0	-0.007	0.007	17.672	0.014	0.014	0.000	0.000	0.000	0.000
249	A	277	TYR	0	0.050	0.028	17.402	-0.057	-0.057	0.000	0.000	0.000	0.000
250	A	278	ASN	0	0.000	-0.006	19.194	0.069	0.069	0.000	0.000	0.000	0.000
251	A	279	SER	0	0.029	0.005	21.265	-0.028	-0.028	0.000	0.000	0.000	0.000
252	A	280	LYS	1	0.799	0.893	23.318	0.197	0.197	0.000	0.000	0.000	0.000
253	A	281	ALA	0	-0.020	0.005	24.137	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	282	ILE	0	-0.029	-0.006	19.905	-0.032	-0.032	0.000	0.000	0.000	0.000
255	A	283	VAL	0	-0.050	-0.027	20.842	0.036	0.036	0.000	0.000	0.000	0.000
256	A	284	ILE	0	-0.014	-0.002	20.648	-0.040	-0.040	0.000	0.000	0.000	0.000
257	A	285	LEU	0	-0.032	-0.016	20.028	0.028	0.028	0.000	0.000	0.000	0.000
258	A	286	VAL	0	0.033	0.001	22.764	-0.015	-0.015	0.000	0.000	0.000	0.000
259	A	287	ILE	0	-0.013	-0.007	22.023	0.007	0.007	0.000	0.000	0.000	0.000
260	A	288	ASN	0	-0.020	-0.016	25.474	0.007	0.007	0.000	0.000	0.000	0.000
261	A	289	GLU	-1	-0.839	-0.916	28.678	-0.050	-0.050	0.000	0.000	0.000	0.000
262	A	290	GLY	0	0.019	0.012	27.852	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	291	LYS	1	0.868	0.911	22.347	0.007	0.007	0.000	0.000	0.000	0.000
264	A	292	ALA	0	-0.012	0.003	20.755	0.005	0.005	0.000	0.000	0.000	0.000
265	A	293	ASN	0	-0.012	0.016	16.158	-0.018	-0.018	0.000	0.000	0.000	0.000
266	A	294	ILE	0	-0.001	0.009	14.505	0.014	0.014	0.000	0.000	0.000	0.000
267	A	295	GLU	-1	-0.782	-0.889	10.554	-0.213	-0.213	0.000	0.000	0.000	0.000
268	A	296	LEU	0	0.011	0.025	11.012	0.049	0.049	0.000	0.000	0.000	0.000
269	A	297	VAL	0	-0.029	-0.029	7.691	-0.248	-0.248	0.000	0.000	0.000	0.000
270	A	298	GLY	0	0.070	0.023	8.127	0.260	0.260	0.000	0.000	0.000	0.000
271	A	299	GLN	0	0.049	0.034	7.881	-0.465	-0.465	0.000	0.000	0.000	0.000
272	A	300	ARG	1	0.816	0.899	4.695	2.144	2.233	-0.001	-0.001	-0.087	0.000
273	A	301	GLU	-1	-0.894	-0.923	5.884	-0.610	-0.610	0.000	0.000	0.000	0.000
274	A	311	GLU	-1	-0.996	-1.004	14.338	-0.571	-0.571	0.000	0.000	0.000	0.000
275	A	312	SER	0	-0.030	-0.045	10.111	0.065	0.065	0.000	0.000	0.000	0.000
276	A	313	TRP	0	-0.002	-0.011	11.935	0.000	0.000	0.000	0.000	0.000	0.000
277	A	314	GLU	-1	-0.857	-0.867	6.631	-2.441	-2.441	0.000	0.000	0.000	0.000
278	A	315	VAL	0	-0.012	-0.012	6.014	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	316	GLN	0	-0.007	0.008	2.714	-2.251	-1.247	0.174	-0.255	-0.924	-0.001
280	A	317	ARG	1	0.831	0.894	3.839	1.537	1.903	-0.001	-0.090	-0.275	0.000
281	A	318	TYR	0	-0.055	-0.057	5.662	-1.023	-1.023	0.000	0.000	0.000	0.000
282	A	319	ARG	1	0.787	0.886	8.415	0.368	0.368	0.000	0.000	0.000	0.000
283	A	320	ALA	0	-0.036	-0.028	10.345	-0.042	-0.042	0.000	0.000	0.000	0.000
284	A	321	GLU	-1	-0.841	-0.896	13.487	0.065	0.065	0.000	0.000	0.000	0.000
285	A	322	LEU	0	-0.038	-0.011	16.894	-0.022	-0.022	0.000	0.000	0.000	0.000
286	A	323	SER	0	-0.032	-0.032	19.823	0.031	0.031	0.000	0.000	0.000	0.000
287	A	324	GLU	-1	-0.859	-0.939	23.409	-0.078	-0.078	0.000	0.000	0.000	0.000
288	A	325	ASP	-1	-0.805	-0.871	26.220	-0.097	-0.097	0.000	0.000	0.000	0.000
289	A	326	ASP	-1	-0.794	-0.842	20.744	-0.159	-0.159	0.000	0.000	0.000	0.000
290	A	327	VAL	0	-0.016	-0.015	21.614	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	328	PHE	0	-0.026	-0.027	13.198	-0.025	-0.025	0.000	0.000	0.000	0.000
292	A	329	ILE	0	-0.024	-0.004	17.046	0.028	0.028	0.000	0.000	0.000	0.000
293	A	330	ILE	0	-0.008	-0.011	16.025	-0.072	-0.072	0.000	0.000	0.000	0.000
294	A	331	PRO	0	0.020	0.011	14.312	0.067	0.067	0.000	0.000	0.000	0.000
295	A	332	ALA	0	0.054	0.039	17.413	0.006	0.006	0.000	0.000	0.000	0.000
296	A	333	THR	0	-0.076	-0.051	17.751	-0.064	-0.064	0.000	0.000	0.000	0.000
297	A	334	TYR	0	-0.037	-0.032	11.888	-0.022	-0.022	0.000	0.000	0.000	0.000
298	A	335	PRO	0	-0.021	-0.003	12.606	0.065	0.065	0.000	0.000	0.000	0.000
299	A	336	VAL	0	-0.011	-0.009	13.100	-0.099	-0.099	0.000	0.000	0.000	0.000
300	A	337	ALA	0	0.011	0.012	14.955	0.064	0.064	0.000	0.000	0.000	0.000
301	A	338	ILE	0	0.001	-0.008	16.247	-0.035	-0.035	0.000	0.000	0.000	0.000
302	A	339	ASN	0	-0.016	-0.006	18.552	0.029	0.029	0.000	0.000	0.000	0.000
303	A	340	ALA	0	0.073	0.045	20.164	-0.013	-0.013	0.000	0.000	0.000	0.000
304	A	341	THR	0	-0.031	-0.029	19.928	0.015	0.015	0.000	0.000	0.000	0.000
305	A	342	SER	0	-0.014	-0.025	23.080	0.011	0.011	0.000	0.000	0.000	0.000
306	A	343	ASN	0	-0.016	-0.008	26.648	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	344	LEU	0	0.011	0.020	24.130	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	345	ASN	0	0.040	0.012	28.439	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	346	PHE	0	-0.025	-0.008	23.485	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	347	PHE	0	0.063	0.025	27.374	0.005	0.005	0.000	0.000	0.000	0.000
311	A	348	ALA	0	-0.013	-0.020	24.782	-0.016	-0.016	0.000	0.000	0.000	0.000
312	A	349	PHE	0	0.040	0.029	26.256	0.014	0.014	0.000	0.000	0.000	0.000
313	A	350	GLY	0	0.016	-0.004	25.377	-0.024	-0.024	0.000	0.000	0.000	0.000
314	A	351	ILE	0	0.019	0.014	25.130	0.018	0.018	0.000	0.000	0.000	0.000
315	A	352	ASN	0	0.023	0.008	25.404	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	353	ALA	0	-0.031	0.004	27.752	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	354	GLU	-1	-0.863	-0.907	29.513	-0.141	-0.141	0.000	0.000	0.000	0.000
318	A	355	ASN	0	-0.019	-0.024	30.708	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	356	ASN	0	0.010	0.011	25.057	-0.026	-0.026	0.000	0.000	0.000	0.000
320	A	357	GLN	0	0.005	0.010	26.882	0.009	0.009	0.000	0.000	0.000	0.000
321	A	358	ARG	1	0.797	0.870	24.280	0.125	0.125	0.000	0.000	0.000	0.000
322	A	359	ASN	0	0.019	0.022	21.682	0.020	0.020	0.000	0.000	0.000	0.000
323	A	360	PHE	0	0.026	-0.003	21.098	-0.025	-0.025	0.000	0.000	0.000	0.000
324	A	361	LEU	0	0.003	-0.006	16.284	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	362	ALA	0	-0.017	-0.012	20.133	0.024	0.024	0.000	0.000	0.000	0.000
326	A	363	GLY	0	0.006	0.007	22.042	-0.012	-0.012	0.000	0.000	0.000	0.000
327	A	364	GLU	-1	-0.764	-0.843	25.603	-0.032	-0.032	0.000	0.000	0.000	0.000
328	A	365	LYS	1	0.862	0.939	29.019	0.085	0.085	0.000	0.000	0.000	0.000
329	A	366	ASP	-1	-0.790	-0.884	27.117	-0.115	-0.115	0.000	0.000	0.000	0.000
330	A	367	ASN	0	-0.035	-0.012	23.359	-0.032	-0.032	0.000	0.000	0.000	0.000
331	A	368	VAL	0	0.075	0.032	22.206	0.010	0.010	0.000	0.000	0.000	0.000
332	A	369	ILE	0	-0.029	-0.013	19.341	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	370	SER	0	-0.055	-0.044	23.410	0.013	0.013	0.000	0.000	0.000	0.000
334	A	371	GLU	-1	-0.944	-0.957	26.913	-0.082	-0.082	0.000	0.000	0.000	0.000
335	A	372	ILE	0	-0.081	-0.020	22.743	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	373	PRO	0	0.024	0.021	27.303	0.010	0.010	0.000	0.000	0.000	0.000
337	A	374	THR	0	0.012	-0.025	28.872	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	375	GLU	-1	-0.885	-0.960	28.673	-0.054	-0.054	0.000	0.000	0.000	0.000
339	A	376	VAL	0	0.001	0.015	24.966	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	377	LEU	0	-0.030	0.003	23.951	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	378	ASP	-1	-0.881	-0.954	24.127	-0.008	-0.008	0.000	0.000	0.000	0.000
342	A	379	VAL	0	-0.019	0.006	24.783	0.007	0.007	0.000	0.000	0.000	0.000
343	A	380	THR	0	-0.071	-0.039	19.677	-0.014	-0.014	0.000	0.000	0.000	0.000
344	A	381	PHE	0	-0.027	-0.014	17.440	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	382	PRO	0	-0.011	0.001	18.807	0.002	0.002	0.000	0.000	0.000	0.000
346	A	383	ALA	0	-0.066	-0.042	21.816	0.017	0.017	0.000	0.000	0.000	0.000
347	A	384	SER	0	0.056	0.028	24.473	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	385	GLY	0	0.064	0.020	26.882	0.005	0.005	0.000	0.000	0.000	0.000
349	A	386	GLU	-1	-0.807	-0.901	27.837	-0.015	-0.015	0.000	0.000	0.000	0.000
350	A	387	LYS	1	0.855	0.930	26.865	-0.048	-0.048	0.000	0.000	0.000	0.000
351	A	388	VAL	0	0.007	0.014	22.435	0.010	0.010	0.000	0.000	0.000	0.000
352	A	389	GLN	0	0.033	0.011	24.965	0.001	0.001	0.000	0.000	0.000	0.000
353	A	390	LYS	1	0.953	0.984	27.527	-0.026	-0.026	0.000	0.000	0.000	0.000
354	A	391	LEU	0	-0.090	-0.042	20.976	0.011	0.011	0.000	0.000	0.000	0.000
355	A	392	ILE	0	0.053	0.016	21.181	0.006	0.006	0.000	0.000	0.000	0.000
356	A	393	LYS	1	0.850	0.904	24.671	0.018	0.018	0.000	0.000	0.000	0.000
357	A	394	LYS	1	0.810	0.916	25.594	-0.047	-0.047	0.000	0.000	0.000	0.000
358	A	395	GLN	0	0.004	-0.001	23.986	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	396	SER	0	0.017	-0.017	27.165	-0.008	-0.008	0.000	0.000	0.000	0.000
360	A	397	GLU	-1	-0.837	-0.903	27.915	-0.026	-0.026	0.000	0.000	0.000	0.000
361	A	398	SER	0	-0.010	-0.004	27.736	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	399	GLN	0	0.026	0.005	24.786	0.011	0.011	0.000	0.000	0.000	0.000
363	A	400	PHE	0	-0.024	0.001	24.342	-0.008	-0.008	0.000	0.000	0.000	0.000
364	A	401	VAL	0	0.018	0.023	23.197	0.009	0.009	0.000	0.000	0.000	0.000
365	A	402	ASP	-1	-0.849	-0.930	25.544	0.024	0.024	0.000	0.000	0.000	0.000
366	A	403	ALA	0	-0.098	-0.061	21.515	0.017	0.017	0.000	0.000	0.000	0.000

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