FMO DATABASE

FMODB ID: R9LQ8

Calculation Name: 4WL3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WL3

Chain ID: A

ChEMBL ID:

UniProt ID: C7CXJ5

Base Structure: X-ray

Registration Date: 2023-06-22

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	323
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5048542.931579
FMO2-HF: Nuclear repulsion	4919592.00236
FMO2-HF: Total energy	-128950.929219
FMO2-MP2: Total energy	-129328.530912

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:CYM)

Summations of interaction energy for fragment #1(A:2:CYM)

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.
50.958	64.543	39.286	-25.008	-27.861	0.067

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.802 / q_NPA : -0.865

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	ALA	0	-0.008	0.014	3.781	-3.030	0.324	-0.027	-1.832	-1.495	0.012
4	A	5	ILE	0	-0.016	-0.021	5.948	-2.581	-2.581	0.000	0.000	0.000	0.000
5	A	6	THR	0	0.012	0.008	9.684	-0.335	-0.335	0.000	0.000	0.000	0.000
6	A	7	TYR	0	-0.007	-0.029	13.144	-0.115	-0.115	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.006	0.009	16.148	0.005	0.005	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.011	0.018	19.717	-0.302	-0.302	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.883	0.936	22.512	-11.174	-11.174	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.843	-0.910	21.502	12.393	12.393	0.000	0.000	0.000	0.000
11	A	12	HIS	1	0.800	0.860	18.550	-13.526	-13.526	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.016	-0.032	15.414	-0.156	-0.156	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.005	-0.012	9.596	0.016	0.016	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.009	0.006	9.600	-0.946	-0.946	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.791	0.860	2.287	-86.855	-85.727	6.698	-3.711	-4.115	0.057
16	A	17	ASN	0	0.046	0.044	3.610	-6.629	-6.316	0.006	-0.077	-0.243	0.000
17	A	18	PHE	0	-0.002	-0.004	2.571	13.427	16.255	1.596	-2.060	-2.364	-0.007
18	A	19	ASP	-1	-0.738	-0.851	1.992	21.156	22.197	10.522	-5.774	-5.788	-0.051
19	A	20	TYR	0	0.011	-0.005	3.820	10.951	11.685	0.424	-0.370	-0.788	-0.004
20	A	21	GLU	-1	-0.849	-0.933	6.567	28.638	28.638	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.114	-0.064	9.892	-4.124	-4.124	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.051	-0.030	10.305	2.214	2.214	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.033	-0.040	12.255	-2.911	-2.911	0.000	0.000	0.000	0.000
24	A	25	ASN	0	0.023	0.012	13.929	0.252	0.252	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.756	-0.844	10.123	28.868	28.868	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.000	0.000	13.326	-1.683	-1.683	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.024	0.008	14.863	1.371	1.371	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.005	-0.002	16.589	-1.573	-1.573	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.001	0.008	17.961	0.696	0.696	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.021	-0.022	19.348	-0.592	-0.592	0.000	0.000	0.000	0.000
31	A	32	PRO	0	-0.060	-0.025	21.856	0.071	0.071	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.808	0.853	25.245	-11.030	-11.030	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.022	0.027	26.946	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	35	TYR	0	0.017	0.024	22.795	-0.096	-0.096	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.888	0.967	25.801	-10.403	-10.403	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.007	0.011	20.206	0.420	0.420	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.044	-0.034	24.628	-0.732	-0.732	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.020	-0.014	20.459	0.684	0.684	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.890	0.938	23.303	-13.279	-13.279	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.904	-0.956	25.148	11.562	11.562	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.040	0.006	24.174	-0.324	-0.324	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.019	-0.007	27.250	-0.105	-0.105	0.000	0.000	0.000	0.000
43	A	44	ASN	0	0.004	-0.014	27.086	0.724	0.724	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.037	0.026	23.334	-0.212	-0.212	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.896	-0.963	26.889	10.888	10.888	0.000	0.000	0.000	0.000
46	A	47	HIS	0	-0.055	-0.038	29.030	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	48	HIS	1	0.730	0.849	23.499	-13.353	-13.353	0.000	0.000	0.000	0.000
48	A	49	PHE	0	-0.003	-0.009	22.528	-0.420	-0.420	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.018	0.022	22.842	0.416	0.416	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.003	-0.014	16.833	0.293	0.293	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.008	-0.003	16.936	-0.496	-0.496	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.038	-0.002	13.755	0.798	0.798	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.004	0.025	10.867	-1.810	-1.810	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.016	-0.011	11.461	2.260	2.260	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.023	0.018	11.628	-0.139	-0.139	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.023	-0.021	13.156	-1.286	-1.286	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.061	-0.028	15.209	-1.209	-1.209	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.032	-0.005	17.546	-0.764	-0.764	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.894	-0.952	19.062	14.051	14.051	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.064	-0.028	17.426	-0.375	-0.375	0.000	0.000	0.000	0.000
61	A	62	PRO	0	-0.002	0.007	17.391	0.705	0.705	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.027	0.010	12.350	0.081	0.081	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.067	-0.055	12.139	0.857	0.857	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.058	0.041	6.896	1.974	1.974	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.805	-0.873	7.408	40.832	40.832	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.008	0.006	9.356	-1.812	-1.812	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.007	0.003	12.875	0.391	0.391	0.000	0.000	0.000	0.000
68	A	69	ASN	0	0.004	0.008	15.568	-0.626	-0.626	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.757	-0.868	19.135	12.167	12.167	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.813	0.918	21.756	-12.376	-12.376	0.000	0.000	0.000	0.000
71	A	72	GLY	0	-0.022	-0.003	19.599	-0.407	-0.407	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.011	0.007	16.674	0.264	0.264	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.008	-0.008	13.581	0.059	0.059	0.000	0.000	0.000	0.000
74	A	75	MET	0	-0.029	-0.011	11.268	-0.418	-0.418	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.015	0.004	5.991	0.205	0.205	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.009	0.021	6.859	-2.855	-2.855	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.028	-0.018	2.306	5.698	8.413	3.247	-2.454	-3.507	0.022
78	A	79	ASN	0	0.078	0.024	2.949	-31.785	-28.785	2.186	-2.333	-2.853	0.049
79	A	80	PHE	0	-0.021	-0.014	4.699	-3.590	-3.359	0.004	-0.185	-0.050	0.002
80	A	81	SER	0	0.061	0.027	7.494	-5.790	-5.790	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.017	0.017	9.918	-1.012	-1.012	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.051	-0.028	10.835	-2.522	-2.522	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.027	-0.012	10.873	-1.535	-1.535	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.843	-0.902	12.732	15.921	15.921	0.000	0.000	0.000	0.000
85	A	86	TYR	0	-0.025	-0.022	11.601	0.108	0.108	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.798	0.875	17.989	-16.848	-16.848	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.939	0.959	21.680	-12.041	-12.041	0.000	0.000	0.000	0.000
88	A	89	ILE	0	0.050	0.028	25.013	0.204	0.204	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.952	-0.982	26.172	11.736	11.736	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.951	-0.973	28.188	9.421	9.421	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.005	-0.014	30.992	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.856	0.953	25.201	-12.271	-12.271	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.906	-0.967	24.447	12.364	12.364	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.003	-0.018	23.433	0.931	0.931	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.076	0.038	18.709	-0.166	-0.166	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.003	-0.002	17.787	1.049	1.049	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.009	-0.017	13.117	0.420	0.420	0.000	0.000	0.000	0.000
98	A	99	PHE	0	0.010	0.006	11.283	1.219	1.219	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.786	-0.876	14.896	15.413	15.413	0.000	0.000	0.000	0.000
100	A	101	PHE	0	-0.009	-0.009	13.303	-0.956	-0.956	0.000	0.000	0.000	0.000
101	A	102	ILE	0	0.030	0.000	10.069	-0.695	-0.695	0.000	0.000	0.000	0.000
102	A	103	PRO	0	0.006	-0.004	14.650	-0.986	-0.986	0.000	0.000	0.000	0.000
103	A	104	TRP	0	0.015	0.022	18.131	-0.859	-0.859	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.023	0.008	16.392	-0.912	-0.912	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.032	-0.014	14.263	-0.918	-0.918	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.036	0.019	18.447	-0.688	-0.688	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.039	-0.035	21.644	-1.307	-1.307	0.000	0.000	0.000	0.000
108	A	109	CYS	0	-0.038	0.027	20.348	-0.428	-0.428	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.078	-0.051	21.371	0.386	0.386	0.000	0.000	0.000	0.000
110	A	111	THR	0	0.026	0.014	21.340	0.222	0.222	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.036	0.001	17.027	0.273	0.273	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.895	-0.954	19.725	12.736	12.736	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.939	-0.981	23.152	12.132	12.132	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.089	0.035	18.447	-0.065	-0.065	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.849	0.922	20.211	-14.071	-14.071	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.859	0.922	21.559	-11.641	-11.641	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.024	0.032	20.669	-0.194	-0.194	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.007	-0.012	16.871	0.133	0.133	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.867	0.949	21.245	-12.380	-12.380	0.000	0.000	0.000	0.000
120	A	121	ASN	0	-0.023	-0.016	24.410	-0.243	-0.243	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.037	0.052	17.572	-0.224	-0.224	0.000	0.000	0.000	0.000
122	A	123	ASN	0	-0.043	-0.031	21.432	0.313	0.313	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.019	0.016	14.808	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.025	-0.009	18.865	-0.035	-0.035	0.000	0.000	0.000	0.000
125	A	126	ASN	0	0.012	-0.022	18.523	1.664	1.664	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.014	0.002	19.622	-0.632	-0.632	0.000	0.000	0.000	0.000
127	A	128	ASN	0	0.029	-0.003	17.435	0.346	0.346	0.000	0.000	0.000	0.000
128	A	129	PHE	0	-0.013	-0.004	20.515	-0.593	-0.593	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.055	-0.037	24.268	-0.155	-0.155	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.866	-0.927	21.722	15.009	15.009	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.978	-0.991	19.981	16.465	16.465	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.046	-0.009	16.797	0.187	0.187	0.000	0.000	0.000	0.000
133	A	134	PRO	0	0.059	0.027	14.958	0.840	0.840	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.086	-0.039	13.711	1.544	1.544	0.000	0.000	0.000	0.000
135	A	136	SER	0	0.053	0.047	8.508	-1.074	-1.074	0.000	0.000	0.000	0.000
136	A	137	PRO	0	-0.036	0.014	9.068	-1.371	-1.371	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.006	-0.020	6.355	6.534	6.534	0.000	0.000	0.000	0.000
138	A	139	HIS	1	0.749	0.867	4.831	-45.569	-45.569	0.000	0.000	0.000	0.000
139	A	140	TRP	0	0.045	0.019	7.228	5.144	5.144	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.030	0.012	8.151	-2.683	-2.683	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.010	-0.003	9.627	0.463	0.463	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.002	-0.018	12.767	-0.679	-0.679	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.687	-0.830	14.799	14.877	14.877	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.853	0.919	18.082	-12.868	-12.868	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-1.003	-1.000	20.491	11.905	11.905	0.000	0.000	0.000	0.000
146	A	147	GLN	0	-0.040	-0.009	18.980	0.068	0.068	0.000	0.000	0.000	0.000
147	A	148	SER	0	0.013	0.003	13.459	1.013	1.013	0.000	0.000	0.000	0.000
148	A	149	ILE	0	0.012	-0.001	14.348	-0.977	-0.977	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.012	-0.005	10.484	1.582	1.582	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.006	0.009	11.805	-2.027	-2.027	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.760	-0.882	10.510	27.553	27.553	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.015	-0.007	13.175	-2.214	-2.214	0.000	0.000	0.000	0.000
153	A	154	THR	0	0.060	0.019	13.941	1.145	1.145	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.899	0.937	16.187	-16.731	-16.731	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.906	-0.930	18.067	16.184	16.184	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.004	0.011	19.431	-0.835	-0.835	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.013	0.007	16.721	1.038	1.038	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.930	0.956	16.696	-16.470	-16.470	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.046	0.017	16.102	1.147	1.147	0.000	0.000	0.000	0.000
160	A	161	PHE	0	-0.072	-0.028	14.584	-1.353	-1.353	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.801	-0.898	16.278	15.275	15.275	0.000	0.000	0.000	0.000
162	A	163	ASN	0	-0.032	-0.032	11.639	-0.834	-0.834	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.016	-0.010	15.832	-0.182	-0.182	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.052	0.031	13.404	-0.572	-0.572	0.000	0.000	0.000	0.000
165	A	166	GLY	0	-0.043	0.009	13.125	0.088	0.088	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.026	0.010	8.810	0.766	0.766	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.001	0.006	6.283	-2.225	-2.225	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.031	-0.001	3.950	1.011	1.327	0.000	-0.119	-0.198	0.000
169	A	170	ASN	0	0.033	0.016	1.897	-13.122	-17.279	13.778	-4.864	-4.755	-0.024
170	A	171	ASN	0	-0.026	0.004	4.916	-2.546	-2.408	-0.001	-0.020	-0.117	0.000
171	A	172	PRO	0	-0.031	0.006	8.174	0.401	0.401	0.000	0.000	0.000	0.000
172	A	173	THR	0	0.032	-0.030	10.263	1.768	1.768	0.000	0.000	0.000	0.000
173	A	174	PHE	0	0.013	-0.010	10.867	-0.548	-0.548	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.897	-0.925	12.728	16.694	16.694	0.000	0.000	0.000	0.000
175	A	176	TYR	0	0.023	0.006	13.614	-1.060	-1.060	0.000	0.000	0.000	0.000
176	A	177	GLN	0	0.037	0.017	8.128	-2.610	-2.610	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.006	-0.010	13.091	-0.778	-0.778	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.022	-0.001	16.053	-0.954	-0.954	0.000	0.000	0.000	0.000
179	A	180	ASN	0	0.022	0.010	13.706	-1.504	-1.504	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.017	0.010	14.155	-0.512	-0.512	0.000	0.000	0.000	0.000
181	A	182	ASN	0	-0.063	-0.029	17.433	-0.703	-0.703	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.063	-0.030	18.685	-1.271	-1.271	0.000	0.000	0.000	0.000
183	A	184	TYR	0	0.002	0.004	16.297	-0.119	-0.119	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.937	0.971	20.486	-11.144	-11.144	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.049	-0.025	23.222	-0.211	-0.211	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.016	0.023	18.908	-0.268	-0.268	0.000	0.000	0.000	0.000
187	A	188	SER	0	0.027	0.010	23.118	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	THR	0	0.006	-0.004	22.887	-0.045	-0.045	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.899	0.948	25.144	-9.630	-9.630	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.017	-0.021	28.355	0.245	0.245	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.018	0.025	28.818	-0.145	-0.145	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.967	0.972	30.761	-8.251	-8.251	0.000	0.000	0.000	0.000
193	A	194	ASN	0	0.063	0.036	33.180	0.362	0.362	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.018	-0.028	32.294	-0.340	-0.340	0.000	0.000	0.000	0.000
195	A	196	PHE	0	-0.035	0.003	33.307	-0.047	-0.047	0.000	0.000	0.000	0.000
196	A	197	SER	0	0.010	-0.012	35.632	-0.152	-0.152	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.932	-0.964	39.470	6.960	6.960	0.000	0.000	0.000	0.000
198	A	199	GLN	0	-0.010	0.002	42.112	-0.204	-0.204	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.051	-0.022	38.581	-0.098	-0.098	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.942	-0.962	41.043	6.910	6.910	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.056	-0.031	34.930	0.095	0.095	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.891	-0.940	36.647	7.640	7.640	0.000	0.000	0.000	0.000
203	A	204	ILE	0	-0.050	-0.033	31.962	0.278	0.278	0.000	0.000	0.000	0.000
204	A	205	TYR	0	0.010	0.001	28.534	-0.069	-0.069	0.000	0.000	0.000	0.000
205	A	206	SER	0	0.018	0.000	27.436	0.070	0.070	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.926	0.956	28.168	-9.297	-9.297	0.000	0.000	0.000	0.000
207	A	208	GLY	0	0.057	0.021	24.798	0.166	0.166	0.000	0.000	0.000	0.000
208	A	209	MET	0	-0.012	-0.005	24.339	0.243	0.243	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.001	0.014	25.974	-0.025	-0.025	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.061	0.041	21.631	0.157	0.157	0.000	0.000	0.000	0.000
211	A	212	ILE	0	-0.018	-0.010	20.856	0.544	0.544	0.000	0.000	0.000	0.000
212	A	213	GLY	0	0.022	0.005	20.878	-0.274	-0.274	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.037	-0.020	15.579	0.489	0.489	0.000	0.000	0.000	0.000
214	A	215	PRO	0	-0.052	0.003	13.070	-0.312	-0.312	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.019	-0.012	13.221	0.609	0.609	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.802	-0.831	11.078	20.903	20.903	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.066	0.024	7.198	0.432	0.432	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.068	-0.047	6.428	4.242	4.242	0.000	0.000	0.000	0.000
219	A	220	SER	0	0.011	-0.035	5.041	1.083	1.083	0.000	0.000	0.000	0.000
220	A	221	VAL	0	0.024	0.017	5.986	-0.082	-0.082	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.032	-0.057	9.373	-0.951	-0.951	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.937	0.998	2.219	-41.876	-40.475	0.830	-1.036	-1.195	0.011
223	A	224	PHE	0	-0.002	0.013	7.982	-0.754	-0.754	0.000	0.000	0.000	0.000
224	A	225	VAL	0	0.006	0.009	8.979	-1.355	-1.355	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.948	0.985	11.200	-18.854	-18.854	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.053	0.027	9.132	-1.126	-1.126	0.000	0.000	0.000	0.000
227	A	228	THR	0	-0.018	-0.010	11.222	-1.045	-1.045	0.000	0.000	0.000	0.000
228	A	229	PHE	0	-0.045	-0.029	13.661	-1.151	-1.151	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.010	-0.020	13.904	-1.214	-1.214	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.831	0.905	13.535	-19.739	-19.739	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.043	-0.023	15.518	-0.803	-0.803	0.000	0.000	0.000	0.000
232	A	233	ASN	0	-0.096	-0.048	18.522	-1.321	-1.321	0.000	0.000	0.000	0.000
233	A	234	SER	0	-0.040	-0.007	17.424	-0.398	-0.398	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.028	-0.006	19.890	-0.443	-0.443	0.000	0.000	0.000	0.000
235	A	236	SER	0	0.030	0.017	21.614	0.480	0.480	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.819	0.897	23.642	-10.710	-10.710	0.000	0.000	0.000	0.000
237	A	238	SER	0	0.014	0.001	24.653	0.303	0.303	0.000	0.000	0.000	0.000
238	A	239	SER	0	-0.018	-0.003	25.747	0.266	0.266	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.679	-0.793	21.603	14.263	14.263	0.000	0.000	0.000	0.000
240	A	241	TYR	0	0.008	-0.004	21.943	0.413	0.413	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.812	-0.895	21.832	11.698	11.698	0.000	0.000	0.000	0.000
242	A	243	SER	0	-0.012	0.009	20.562	0.317	0.317	0.000	0.000	0.000	0.000
243	A	244	ILE	0	0.040	0.005	17.408	0.670	0.670	0.000	0.000	0.000	0.000
244	A	245	SER	0	-0.027	0.009	16.686	0.987	0.987	0.000	0.000	0.000	0.000
245	A	246	GLN	0	-0.006	-0.012	17.125	0.214	0.214	0.000	0.000	0.000	0.000
246	A	247	PHE	0	0.002	0.005	10.895	0.173	0.173	0.000	0.000	0.000	0.000
247	A	248	PHE	0	0.005	-0.025	11.913	1.186	1.186	0.000	0.000	0.000	0.000
248	A	249	HIS	0	0.000	0.004	12.730	1.149	1.149	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.063	-0.018	11.342	0.320	0.320	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.003	0.007	6.866	0.369	0.369	0.000	0.000	0.000	0.000
251	A	252	SER	0	0.034	0.019	8.739	1.408	1.408	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.155	-0.073	11.237	-0.276	-0.276	0.000	0.000	0.000	0.000
253	A	254	VAL	0	-0.058	-0.039	6.957	-0.887	-0.887	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.932	-0.952	6.186	25.969	25.969	0.000	0.000	0.000	0.000
255	A	256	GLN	0	-0.063	-0.043	2.858	-6.547	-6.164	0.023	-0.140	-0.266	0.000
256	A	257	GLN	0	0.049	0.017	7.418	0.544	0.544	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.970	0.977	10.976	-20.042	-20.042	0.000	0.000	0.000	0.000
258	A	259	GLY	0	-0.035	-0.023	12.382	-1.341	-1.341	0.000	0.000	0.000	0.000
259	A	260	LEU	0	-0.047	-0.023	11.499	-0.896	-0.896	0.000	0.000	0.000	0.000
260	A	261	CYS	0	-0.071	-0.033	7.554	-1.098	-1.098	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.888	-0.935	10.880	18.924	18.924	0.000	0.000	0.000	0.000
262	A	263	VAL	0	-0.032	-0.025	10.310	0.165	0.165	0.000	0.000	0.000	0.000
263	A	264	GLY	0	0.006	0.017	13.427	-0.412	-0.412	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.933	-0.979	16.559	17.511	17.511	0.000	0.000	0.000	0.000
265	A	266	GLU	-1	-1.024	-1.014	18.535	14.233	14.233	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.892	0.964	13.750	-20.402	-20.402	0.000	0.000	0.000	0.000
267	A	268	TYR	0	0.002	-0.004	11.641	-0.650	-0.650	0.000	0.000	0.000	0.000
268	A	269	GLU	-1	-0.882	-0.916	4.143	53.182	53.342	0.000	-0.033	-0.127	0.000
269	A	270	TYR	0	-0.097	-0.067	7.502	-3.129	-3.129	0.000	0.000	0.000	0.000
270	A	271	THR	0	0.002	-0.026	5.197	2.823	2.823	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.037	0.011	6.928	-4.464	-4.464	0.000	0.000	0.000	0.000
272	A	273	TYR	0	-0.012	-0.035	7.458	-3.361	-3.361	0.000	0.000	0.000	0.000
273	A	274	SER	0	0.009	0.009	6.911	4.411	4.411	0.000	0.000	0.000	0.000
274	A	275	SER	0	-0.018	-0.021	8.647	-2.557	-2.557	0.000	0.000	0.000	0.000
275	A	276	CYS	0	-0.066	-0.025	10.562	-0.191	-0.191	0.000	0.000	0.000	0.000
276	A	277	CYS	0	0.024	0.019	12.373	-1.160	-1.160	0.000	0.000	0.000	0.000
277	A	278	ASN	0	-0.074	-0.045	15.070	-0.128	-0.128	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.004	-0.018	15.359	-0.305	-0.305	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.820	-0.886	18.931	13.302	13.302	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.898	0.946	21.882	-12.334	-12.334	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.037	0.034	20.096	-0.324	-0.324	0.000	0.000	0.000	0.000
282	A	283	ILE	0	-0.031	-0.012	19.362	-0.084	-0.084	0.000	0.000	0.000	0.000
283	A	284	TYR	0	-0.027	-0.047	10.340	0.311	0.311	0.000	0.000	0.000	0.000
284	A	285	TYR	0	-0.050	-0.082	15.701	-1.109	-1.109	0.000	0.000	0.000	0.000
285	A	286	TYR	0	0.028	0.009	12.558	1.539	1.539	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.874	0.944	12.385	-21.133	-21.133	0.000	0.000	0.000	0.000
287	A	288	THR	0	0.057	0.013	11.705	1.805	1.805	0.000	0.000	0.000	0.000
288	A	289	TYR	0	0.027	0.033	10.736	-1.064	-1.064	0.000	0.000	0.000	0.000
289	A	290	ASP	-1	-0.917	-0.954	12.734	16.985	16.985	0.000	0.000	0.000	0.000
290	A	291	ASN	0	-0.027	-0.027	15.652	-2.087	-2.087	0.000	0.000	0.000	0.000
291	A	292	SER	0	0.000	0.013	16.017	1.121	1.121	0.000	0.000	0.000	0.000
292	A	293	GLN	0	0.001	0.003	17.401	0.015	0.015	0.000	0.000	0.000	0.000
293	A	294	ILE	0	-0.027	-0.010	16.438	0.649	0.649	0.000	0.000	0.000	0.000
294	A	295	THR	0	-0.034	-0.005	17.335	-1.241	-1.241	0.000	0.000	0.000	0.000
295	A	296	ALA	0	-0.019	-0.014	17.813	0.954	0.954	0.000	0.000	0.000	0.000
296	A	297	VAL	0	0.016	0.018	19.024	-0.717	-0.717	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.874	-0.947	20.033	13.393	13.393	0.000	0.000	0.000	0.000
298	A	299	MET	0	0.041	0.016	20.756	-0.384	-0.384	0.000	0.000	0.000	0.000
299	A	300	ASN	0	-0.052	-0.028	22.726	-0.675	-0.675	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.841	0.925	25.796	-11.808	-11.808	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.788	-0.830	24.511	12.146	12.146	0.000	0.000	0.000	0.000
302	A	303	ASN	0	-0.039	-0.031	27.616	-0.124	-0.124	0.000	0.000	0.000	0.000
303	A	304	LEU	0	0.018	-0.006	24.942	0.119	0.119	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.819	-0.902	28.084	10.304	10.304	0.000	0.000	0.000	0.000
305	A	306	LYS	1	0.859	0.963	28.500	-11.389	-11.389	0.000	0.000	0.000	0.000
306	A	307	ASP	-1	-0.779	-0.889	29.146	10.514	10.514	0.000	0.000	0.000	0.000
307	A	308	SER	0	-0.119	-0.069	27.503	0.130	0.130	0.000	0.000	0.000	0.000
308	A	309	LEU	0	0.011	0.000	20.880	-0.155	-0.155	0.000	0.000	0.000	0.000
309	A	310	ILE	0	-0.028	-0.009	23.339	-0.575	-0.575	0.000	0.000	0.000	0.000
310	A	311	VAL	0	0.007	0.008	19.542	0.668	0.668	0.000	0.000	0.000	0.000
311	A	312	TYR	0	-0.099	-0.092	20.232	-0.863	-0.863	0.000	0.000	0.000	0.000
312	A	313	PRO	0	0.021	0.007	19.025	0.999	0.999	0.000	0.000	0.000	0.000
313	A	314	MET	0	-0.001	0.007	12.186	-0.023	-0.023	0.000	0.000	0.000	0.000
314	A	315	VAL	0	-0.023	-0.013	17.779	-0.607	-0.607	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.872	-0.959	15.243	21.412	21.412	0.000	0.000	0.000	0.000
316	A	317	THR	0	-0.044	-0.005	17.817	0.002	0.002	0.000	0.000	0.000	0.000
317	A	318	GLN	0	0.060	0.024	18.723	-0.080	-0.080	0.000	0.000	0.000	0.000
318	A	319	GLN	0	-0.069	-0.021	21.310	-1.177	-1.177	0.000	0.000	0.000	0.000
319	A	320	ILE	0	-0.016	-0.007	23.449	0.046	0.046	0.000	0.000	0.000	0.000
320	A	321	ASN	0	-0.022	-0.005	25.812	-0.480	-0.480	0.000	0.000	0.000	0.000
321	A	322	TYR	0	0.006	-0.010	28.526	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	323	ALA	0	0.035	0.018	31.636	-0.170	-0.170	0.000	0.000	0.000	0.000
323	A	324	ASN	0	-0.043	-0.014	33.740	-0.098	-0.098	0.000	0.000	0.000	0.000

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