FMO DATABASE

FMODB ID: K9VK3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5055683.774383
FMO2-HF: Nuclear repulsion	4926730.165531
FMO2-HF: Total energy	-128953.608852
FMO2-MP2: Total energy	-129331.329822

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.
20.094	-2.41	82.273	-28.295	-31.478	0.149

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 : -0.764 / q_NPA : -0.760

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	0.002	0.020	3.849	-2.750	-1.030	-0.012	-0.882	-0.827	0.003
4	A	5	ILE	0	-0.015	-0.011	5.429	-2.556	-2.556	0.000	0.000	0.000	0.000
5	A	6	THR	0	0.028	0.018	9.258	-0.315	-0.315	0.000	0.000	0.000	0.000
6	A	7	TYR	0	0.001	-0.020	12.731	-0.108	-0.108	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.019	-0.014	15.806	-0.078	-0.078	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.017	0.007	19.498	-0.330	-0.330	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.856	0.894	22.518	-12.278	-12.278	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.809	-0.860	21.575	12.183	12.183	0.000	0.000	0.000	0.000
11	A	12	HIS	1	0.862	0.901	18.321	-13.819	-13.819	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.023	-0.032	15.097	-0.304	-0.304	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.041	0.009	9.022	-0.172	-0.172	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.048	0.029	9.046	-1.283	-1.283	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.734	0.782	1.987	-91.611	-111.142	39.784	-13.009	-7.245	0.081
16	A	17	ASN	0	0.039	0.036	3.967	-5.350	-5.079	0.001	-0.049	-0.223	0.000
17	A	18	PHE	0	0.005	0.000	2.710	10.649	13.428	1.782	-1.943	-2.617	-0.011
18	A	19	ASP	-1	-0.779	-0.873	1.990	28.305	31.386	4.388	-3.702	-3.767	-0.023
19	A	20	TYR	0	-0.047	-0.033	3.747	6.784	7.348	0.027	-0.185	-0.405	-0.001
20	A	21	GLU	-1	-0.791	-0.894	6.541	28.674	28.674	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.085	-0.045	10.116	-3.644	-3.644	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.022	-0.009	10.549	2.305	2.305	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.047	-0.055	12.290	-2.624	-2.624	0.000	0.000	0.000	0.000
24	A	25	ASN	0	0.010	0.006	14.259	-0.178	-0.178	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.733	-0.815	10.146	29.365	29.365	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.007	-0.006	13.127	-1.708	-1.708	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.001	0.000	15.003	1.045	1.045	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.031	-0.013	16.205	-1.669	-1.669	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.014	-0.004	17.614	0.548	0.548	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.010	0.000	19.597	-0.078	-0.078	0.000	0.000	0.000	0.000
31	A	32	PRO	0	-0.019	-0.001	21.597	0.115	0.115	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.804	0.855	24.994	-11.166	-11.166	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.006	-0.004	26.851	0.004	0.004	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.017	0.009	21.894	-0.131	-0.131	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.812	0.893	25.192	-10.456	-10.456	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.022	0.020	19.682	0.331	0.331	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.014	-0.014	24.062	-0.640	-0.640	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.049	-0.022	19.818	0.666	0.666	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.835	0.916	22.220	-13.501	-13.501	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.871	-0.933	24.504	11.903	11.903	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.026	0.001	23.613	-0.254	-0.254	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.018	-0.005	26.679	-0.226	-0.226	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.001	-0.010	26.480	0.766	0.766	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.018	0.013	23.259	-0.275	-0.275	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.832	-0.917	26.537	11.066	11.066	0.000	0.000	0.000	0.000
46	A	47	HIS	0	-0.042	-0.023	28.865	-0.045	-0.045	0.000	0.000	0.000	0.000
47	A	48	HIS	1	0.770	0.882	23.235	-13.566	-13.566	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.019	0.003	22.499	-0.351	-0.351	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.019	0.021	22.709	0.497	0.497	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.009	-0.020	16.679	0.279	0.279	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.014	-0.009	16.801	-0.701	-0.701	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.044	0.007	13.393	0.806	0.806	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.004	0.027	10.566	-1.899	-1.899	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.010	-0.009	11.036	2.638	2.638	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.079	0.046	11.254	-0.638	-0.638	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.003	0.011	12.873	-1.335	-1.335	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.081	-0.052	15.421	-1.259	-1.259	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.001	-0.001	17.687	-0.659	-0.659	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.932	-0.954	19.283	14.215	14.215	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.016	-0.010	17.078	-0.381	-0.381	0.000	0.000	0.000	0.000
61	A	62	PRO	0	-0.012	-0.002	16.927	0.787	0.787	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.023	0.013	11.894	0.367	0.367	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.069	-0.060	11.702	1.319	1.319	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.011	-0.001	6.119	1.823	1.823	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.805	-0.867	7.054	43.875	43.875	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.003	0.009	8.997	-2.224	-2.224	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.005	-0.009	12.556	0.370	0.370	0.000	0.000	0.000	0.000
68	A	69	ASN	0	0.022	0.003	15.388	-0.703	-0.703	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.762	-0.846	19.061	12.059	12.059	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.761	0.892	21.702	-13.123	-13.123	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.000	0.006	19.368	-0.518	-0.518	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.016	0.007	16.459	0.354	0.354	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.003	-0.005	13.520	-0.071	-0.071	0.000	0.000	0.000	0.000
74	A	75	MET	0	-0.047	-0.021	10.469	0.015	0.015	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.017	0.012	5.658	-0.056	-0.056	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.020	0.017	6.699	-3.744	-3.744	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.005	-0.018	2.205	7.809	6.311	10.861	-4.059	-5.304	0.017
78	A	79	ASN	0	0.076	0.003	2.396	-32.412	-39.890	11.330	0.907	-4.759	0.041
79	A	80	PHE	0	-0.029	-0.025	4.437	-4.153	-3.899	0.008	-0.047	-0.215	0.005
80	A	81	SER	0	0.062	0.025	7.573	-6.656	-6.656	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.015	0.019	9.740	-0.872	-0.872	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.070	-0.039	11.064	-2.336	-2.336	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.018	0.000	10.779	-1.520	-1.520	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.838	-0.909	12.724	16.130	16.130	0.000	0.000	0.000	0.000
85	A	86	TYR	0	-0.017	-0.012	11.223	0.496	0.496	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.831	0.906	17.911	-17.477	-17.477	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.950	0.963	21.584	-12.193	-12.193	0.000	0.000	0.000	0.000
88	A	89	ILE	0	0.042	0.025	24.559	0.278	0.278	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.955	-0.983	26.239	12.119	12.119	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.926	-0.965	28.013	9.640	9.640	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.013	-0.011	30.506	0.010	0.010	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.813	0.923	25.160	-12.339	-12.339	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.857	-0.939	23.719	13.258	13.258	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.009	-0.013	22.802	1.017	1.017	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.052	0.023	18.157	-0.260	-0.260	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.011	-0.002	17.158	1.192	1.192	0.000	0.000	0.000	0.000
97	A	98	PRO	0	-0.020	-0.025	12.454	0.548	0.548	0.000	0.000	0.000	0.000
98	A	99	PHE	0	0.018	0.002	10.997	1.774	1.774	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.778	-0.872	14.181	15.781	15.781	0.000	0.000	0.000	0.000
100	A	101	PHE	0	0.005	-0.010	12.871	-0.954	-0.954	0.000	0.000	0.000	0.000
101	A	102	ILE	0	0.038	0.006	9.831	-0.830	-0.830	0.000	0.000	0.000	0.000
102	A	103	PRO	0	0.023	0.000	14.497	-0.974	-0.974	0.000	0.000	0.000	0.000
103	A	104	TRP	0	-0.030	-0.005	17.953	-0.878	-0.878	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.028	0.017	16.721	-0.922	-0.922	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.023	-0.012	13.882	-0.918	-0.918	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.024	0.023	18.247	-0.672	-0.672	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.036	-0.029	21.627	-1.390	-1.390	0.000	0.000	0.000	0.000
108	A	109	CYS	0	-0.058	0.005	20.125	-0.355	-0.355	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.045	-0.067	20.986	0.532	0.532	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.004	-0.003	20.826	0.185	0.185	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.028	-0.003	16.693	0.303	0.303	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.824	-0.907	19.388	12.323	12.323	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.843	-0.886	22.911	12.260	12.260	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.075	0.024	18.342	-0.094	-0.094	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.781	0.861	19.725	-14.660	-14.660	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.740	0.859	21.392	-12.495	-12.495	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.047	0.037	20.973	-0.201	-0.201	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.004	-0.018	16.664	0.052	0.052	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.849	0.936	20.950	-12.772	-12.772	0.000	0.000	0.000	0.000
120	A	121	ASN	0	0.011	0.003	24.099	-0.334	-0.334	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.030	0.045	17.059	-0.210	-0.210	0.000	0.000	0.000	0.000
122	A	123	ASN	0	-0.039	-0.034	21.095	0.374	0.374	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.026	0.020	14.348	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.025	0.002	18.308	0.059	0.059	0.000	0.000	0.000	0.000
125	A	126	ASN	0	0.000	-0.020	18.496	1.802	1.802	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.024	-0.021	19.088	-0.724	-0.724	0.000	0.000	0.000	0.000
127	A	128	ASN	0	0.001	0.004	18.641	1.587	1.587	0.000	0.000	0.000	0.000
128	A	129	PHE	0	-0.014	-0.020	20.329	-0.781	-0.781	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.078	-0.040	23.957	-0.410	-0.410	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.838	-0.905	21.687	14.853	14.853	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.918	-0.956	20.352	16.239	16.239	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.070	-0.048	17.235	0.246	0.246	0.000	0.000	0.000	0.000
133	A	134	PRO	0	0.046	0.027	15.498	0.888	0.888	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.060	-0.022	13.269	1.966	1.966	0.000	0.000	0.000	0.000
135	A	136	SER	0	0.038	0.033	8.324	0.354	0.354	0.000	0.000	0.000	0.000
136	A	137	PRO	0	-0.011	0.024	9.266	-0.405	-0.405	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.004	-0.009	5.747	6.305	6.410	-0.001	-0.007	-0.096	0.000
138	A	139	HIS	1	0.743	0.849	4.791	-48.827	-48.742	-0.001	-0.004	-0.080	0.000
139	A	140	TRP	0	0.040	0.016	6.671	6.832	6.832	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.023	0.002	7.587	-2.993	-2.993	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.001	-0.002	9.321	0.543	0.543	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.001	-0.017	12.438	-0.659	-0.659	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.707	-0.850	14.509	15.303	15.303	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.763	0.867	17.845	-13.578	-13.578	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.970	-0.970	20.501	12.256	12.256	0.000	0.000	0.000	0.000
146	A	147	GLN	0	-0.008	-0.004	19.096	0.343	0.343	0.000	0.000	0.000	0.000
147	A	148	SER	0	0.004	-0.011	13.587	1.085	1.085	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.013	-0.009	14.200	-1.027	-1.027	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.011	0.004	9.806	1.635	1.635	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.006	-0.001	11.190	-2.315	-2.315	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.761	-0.872	10.376	29.405	29.405	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.025	-0.017	12.667	-2.371	-2.371	0.000	0.000	0.000	0.000
153	A	154	THR	0	0.018	-0.007	13.873	1.302	1.302	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.886	0.926	16.273	-17.591	-17.591	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.852	-0.886	18.652	16.037	16.037	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.003	0.000	19.448	-0.912	-0.912	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.006	0.016	16.440	1.112	1.112	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.800	0.889	15.825	-17.905	-17.905	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.034	0.008	15.715	1.191	1.191	0.000	0.000	0.000	0.000
160	A	161	PHE	0	-0.054	-0.024	14.188	-1.320	-1.320	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.797	-0.882	15.694	15.909	15.909	0.000	0.000	0.000	0.000
162	A	163	ASN	0	-0.009	-0.020	11.198	-0.955	-0.955	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.018	-0.007	15.458	-0.074	-0.074	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.023	0.013	13.102	-0.708	-0.708	0.000	0.000	0.000	0.000
165	A	166	GLY	0	-0.003	0.024	12.971	0.138	0.138	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.019	-0.019	8.832	0.560	0.560	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.017	0.010	5.617	-2.378	-2.378	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.028	0.004	3.707	0.644	0.955	0.002	-0.121	-0.193	0.000
169	A	170	ASN	0	0.020	0.006	1.925	-12.596	-17.260	12.637	-4.001	-3.973	0.035
170	A	171	ASN	0	-0.015	-0.001	5.359	-2.908	-2.846	-0.001	-0.002	-0.060	0.000
171	A	172	PRO	0	-0.039	0.004	9.186	0.587	0.587	0.000	0.000	0.000	0.000
172	A	173	THR	0	0.045	-0.014	10.372	1.981	1.981	0.000	0.000	0.000	0.000
173	A	174	PHE	0	0.020	-0.008	10.556	-0.642	-0.642	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.781	-0.860	12.332	17.321	17.321	0.000	0.000	0.000	0.000
175	A	176	TYR	0	0.012	0.002	14.291	-1.180	-1.180	0.000	0.000	0.000	0.000
176	A	177	GLN	0	-0.008	-0.004	8.647	-2.846	-2.846	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.014	0.004	13.154	-0.821	-0.821	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.045	-0.011	15.739	-0.991	-0.991	0.000	0.000	0.000	0.000
179	A	180	ASN	0	0.045	0.022	14.723	-1.810	-1.810	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.023	0.014	14.626	-0.562	-0.562	0.000	0.000	0.000	0.000
181	A	182	ASN	0	-0.088	-0.051	18.182	-1.139	-1.139	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.049	-0.027	19.485	-1.279	-1.279	0.000	0.000	0.000	0.000
183	A	184	TYR	0	0.026	0.012	17.186	-0.083	-0.083	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.939	0.976	21.465	-11.528	-11.528	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.058	-0.032	23.972	-0.468	-0.468	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.030	0.021	19.790	-0.283	-0.283	0.000	0.000	0.000	0.000
187	A	188	SER	0	0.002	-0.009	23.763	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	189	THR	0	0.025	0.012	23.427	-0.117	-0.117	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.881	0.934	25.624	-9.853	-9.853	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.003	-0.008	29.241	0.229	0.229	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.026	0.032	29.865	-0.126	-0.126	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.945	0.963	31.747	-8.364	-8.364	0.000	0.000	0.000	0.000
193	A	194	ASN	0	0.047	0.018	34.377	0.369	0.369	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.019	-0.024	34.016	-0.323	-0.323	0.000	0.000	0.000	0.000
195	A	196	PHE	0	-0.032	0.006	34.680	0.004	0.004	0.000	0.000	0.000	0.000
196	A	197	SER	0	0.020	-0.008	36.732	-0.159	-0.159	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.857	-0.914	40.547	6.994	6.994	0.000	0.000	0.000	0.000
198	A	199	GLN	0	-0.101	-0.055	43.028	-0.176	-0.176	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.030	-0.009	39.681	-0.108	-0.108	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.944	-0.964	41.919	6.918	6.918	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.035	-0.034	36.157	0.067	0.067	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.899	-0.935	37.191	7.744	7.744	0.000	0.000	0.000	0.000
203	A	204	ILE	0	-0.031	-0.028	32.842	0.291	0.291	0.000	0.000	0.000	0.000
204	A	205	TYR	0	0.004	-0.010	28.892	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	206	SER	0	0.009	-0.007	28.528	0.036	0.036	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.951	0.968	29.104	-9.203	-9.203	0.000	0.000	0.000	0.000
207	A	208	GLY	0	0.051	0.019	25.758	0.152	0.152	0.000	0.000	0.000	0.000
208	A	209	MET	0	-0.011	0.016	25.401	0.268	0.268	0.000	0.000	0.000	0.000
209	A	210	GLY	0	-0.001	0.014	26.920	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.046	0.027	22.653	0.206	0.206	0.000	0.000	0.000	0.000
211	A	212	ILE	0	-0.039	-0.023	21.843	0.561	0.561	0.000	0.000	0.000	0.000
212	A	213	GLY	0	0.044	0.015	21.893	-0.347	-0.347	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.034	-0.013	16.362	0.529	0.529	0.000	0.000	0.000	0.000
214	A	215	PRO	0	-0.018	0.013	14.002	-0.412	-0.412	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.007	-0.022	14.286	0.237	0.237	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.787	-0.828	11.756	20.659	20.659	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.050	0.023	7.799	0.455	0.455	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.023	-0.010	6.945	3.469	3.469	0.000	0.000	0.000	0.000
219	A	220	SER	0	0.047	0.000	5.960	1.165	1.165	0.000	0.000	0.000	0.000
220	A	221	VAL	0	0.020	0.020	6.905	-0.225	-0.225	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.032	-0.047	10.518	-1.160	-1.160	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.856	0.913	2.678	-52.401	-51.395	1.465	-1.042	-1.430	0.003
223	A	224	PHE	0	0.006	0.015	8.399	-0.904	-0.904	0.000	0.000	0.000	0.000
224	A	225	VAL	0	-0.012	-0.003	9.764	-1.548	-1.548	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.868	0.939	11.584	-19.531	-19.531	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.053	0.039	9.178	-1.222	-1.222	0.000	0.000	0.000	0.000
227	A	228	THR	0	-0.028	-0.022	11.324	-1.283	-1.283	0.000	0.000	0.000	0.000
228	A	229	PHE	0	-0.015	-0.012	13.872	-1.184	-1.184	0.000	0.000	0.000	0.000
229	A	230	THR	0	0.012	-0.004	14.165	-1.342	-1.342	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.802	0.913	13.417	-20.689	-20.689	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.047	-0.031	15.526	-0.832	-0.832	0.000	0.000	0.000	0.000
232	A	233	ASN	0	-0.095	-0.049	18.591	-1.501	-1.501	0.000	0.000	0.000	0.000
233	A	234	SER	0	-0.027	-0.009	17.637	-0.311	-0.311	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.034	-0.022	19.983	-0.402	-0.402	0.000	0.000	0.000	0.000
235	A	236	SER	0	0.016	0.027	21.810	0.415	0.415	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.832	0.887	23.740	-10.690	-10.690	0.000	0.000	0.000	0.000
237	A	238	SER	0	0.021	0.010	24.870	0.313	0.313	0.000	0.000	0.000	0.000
238	A	239	SER	0	-0.024	0.000	25.890	0.111	0.111	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.699	-0.803	21.733	14.256	14.256	0.000	0.000	0.000	0.000
240	A	241	TYR	0	0.017	0.002	21.616	0.395	0.395	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.782	-0.868	21.866	11.753	11.753	0.000	0.000	0.000	0.000
242	A	243	SER	0	0.009	0.004	20.207	0.343	0.343	0.000	0.000	0.000	0.000
243	A	244	ILE	0	0.016	0.003	17.172	0.670	0.670	0.000	0.000	0.000	0.000
244	A	245	SER	0	-0.043	-0.002	16.816	0.929	0.929	0.000	0.000	0.000	0.000
245	A	246	GLN	0	0.018	-0.009	17.289	0.224	0.224	0.000	0.000	0.000	0.000
246	A	247	PHE	0	-0.019	-0.009	10.386	0.103	0.103	0.000	0.000	0.000	0.000
247	A	248	PHE	0	0.041	-0.001	12.172	1.166	1.166	0.000	0.000	0.000	0.000
248	A	249	HIS	0	-0.010	0.027	13.118	1.078	1.078	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.039	-0.012	11.611	0.384	0.384	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.009	0.014	7.233	0.535	0.535	0.000	0.000	0.000	0.000
251	A	252	SER	0	0.041	-0.002	9.103	1.291	1.291	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.150	-0.079	11.557	-0.429	-0.429	0.000	0.000	0.000	0.000
253	A	254	VAL	0	-0.074	-0.049	7.573	-0.623	-0.623	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.856	-0.909	6.860	24.535	24.535	0.000	0.000	0.000	0.000
255	A	256	GLN	0	-0.092	-0.081	3.326	-4.558	-4.352	0.003	-0.049	-0.160	0.000
256	A	257	GLN	0	-0.025	-0.035	8.124	0.370	0.370	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.842	0.900	11.629	-18.996	-18.996	0.000	0.000	0.000	0.000
258	A	259	GLY	0	0.030	0.015	12.368	-1.369	-1.369	0.000	0.000	0.000	0.000
259	A	260	LEU	0	-0.078	-0.038	11.934	-0.737	-0.737	0.000	0.000	0.000	0.000
260	A	261	CYS	0	-0.065	-0.025	7.596	-0.845	-0.845	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.830	-0.904	10.772	18.147	18.147	0.000	0.000	0.000	0.000
262	A	263	VAL	0	-0.041	-0.023	10.128	0.581	0.581	0.000	0.000	0.000	0.000
263	A	264	GLY	0	-0.001	0.014	13.449	-0.375	-0.375	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.949	-0.986	16.368	16.249	16.249	0.000	0.000	0.000	0.000
265	A	266	GLU	-1	-0.989	-0.989	18.333	13.510	13.510	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.820	0.913	13.505	-20.468	-20.468	0.000	0.000	0.000	0.000
267	A	268	TYR	0	-0.032	-0.036	11.548	-0.419	-0.419	0.000	0.000	0.000	0.000
268	A	269	GLU	-1	-0.861	-0.902	3.955	43.462	43.685	0.000	-0.100	-0.124	-0.001
269	A	270	TYR	0	-0.038	-0.032	7.471	-2.220	-2.220	0.000	0.000	0.000	0.000
270	A	271	THR	0	-0.028	-0.034	5.183	1.935	1.935	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.027	0.012	6.788	-3.973	-3.973	0.000	0.000	0.000	0.000
272	A	273	TYR	0	-0.034	-0.059	7.463	-3.201	-3.201	0.000	0.000	0.000	0.000
273	A	274	SER	0	-0.007	-0.002	6.985	3.605	3.605	0.000	0.000	0.000	0.000
274	A	275	SER	0	-0.033	-0.025	8.550	-2.603	-2.603	0.000	0.000	0.000	0.000
275	A	276	CYS	0	-0.077	-0.037	10.269	-0.298	-0.298	0.000	0.000	0.000	0.000
276	A	277	CYS	0	0.009	0.004	11.739	-1.052	-1.052	0.000	0.000	0.000	0.000
277	A	278	ASN	0	-0.044	-0.045	14.721	-0.273	-0.273	0.000	0.000	0.000	0.000
278	A	279	LEU	0	0.031	0.010	14.985	-0.422	-0.422	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.837	-0.908	18.796	13.080	13.080	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.783	0.904	21.466	-13.367	-13.367	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.046	0.028	19.844	-0.363	-0.363	0.000	0.000	0.000	0.000
282	A	283	ILE	0	-0.044	-0.016	19.395	0.056	0.056	0.000	0.000	0.000	0.000
283	A	284	TYR	0	-0.005	-0.032	10.070	0.001	0.001	0.000	0.000	0.000	0.000
284	A	285	TYR	0	-0.031	-0.060	15.794	-0.936	-0.936	0.000	0.000	0.000	0.000
285	A	286	TYR	0	0.012	-0.003	12.659	1.521	1.521	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.867	0.947	12.561	-20.949	-20.949	0.000	0.000	0.000	0.000
287	A	288	THR	0	0.059	0.008	11.784	1.840	1.840	0.000	0.000	0.000	0.000
288	A	289	TYR	0	0.003	0.022	10.613	-1.465	-1.465	0.000	0.000	0.000	0.000
289	A	290	ASP	-1	-0.825	-0.902	12.846	17.278	17.278	0.000	0.000	0.000	0.000
290	A	291	ASN	0	-0.017	-0.023	15.758	-1.973	-1.973	0.000	0.000	0.000	0.000
291	A	292	SER	0	0.036	0.027	16.117	1.128	1.128	0.000	0.000	0.000	0.000
292	A	293	GLN	0	-0.012	-0.004	17.187	0.125	0.125	0.000	0.000	0.000	0.000
293	A	294	ILE	0	-0.014	-0.012	16.994	0.618	0.618	0.000	0.000	0.000	0.000
294	A	295	THR	0	-0.014	0.015	17.511	-1.165	-1.165	0.000	0.000	0.000	0.000
295	A	296	ALA	0	-0.025	-0.029	17.928	0.831	0.831	0.000	0.000	0.000	0.000
296	A	297	VAL	0	0.033	0.029	18.813	-0.621	-0.621	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.825	-0.908	19.730	13.324	13.324	0.000	0.000	0.000	0.000
298	A	299	MET	0	0.026	0.037	20.477	-0.403	-0.403	0.000	0.000	0.000	0.000
299	A	300	ASN	0	-0.052	-0.033	22.632	-0.648	-0.648	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.818	0.895	25.614	-12.273	-12.273	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.793	-0.869	24.279	12.103	12.103	0.000	0.000	0.000	0.000
302	A	303	ASN	0	-0.024	-0.016	27.307	-0.140	-0.140	0.000	0.000	0.000	0.000
303	A	304	LEU	0	0.014	-0.008	24.190	0.141	0.141	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.813	-0.891	27.661	10.688	10.688	0.000	0.000	0.000	0.000
305	A	306	LYS	1	0.795	0.918	27.483	-11.922	-11.922	0.000	0.000	0.000	0.000
306	A	307	ASP	-1	-0.811	-0.895	28.487	10.749	10.749	0.000	0.000	0.000	0.000
307	A	308	SER	0	-0.028	-0.025	27.078	0.289	0.289	0.000	0.000	0.000	0.000
308	A	309	LEU	0	0.002	-0.009	20.595	-0.089	-0.089	0.000	0.000	0.000	0.000
309	A	310	ILE	0	-0.035	-0.014	22.805	-0.733	-0.733	0.000	0.000	0.000	0.000
310	A	311	VAL	0	0.007	0.004	19.011	0.731	0.731	0.000	0.000	0.000	0.000
311	A	312	TYR	0	-0.064	-0.045	19.861	-0.921	-0.921	0.000	0.000	0.000	0.000
312	A	313	PRO	0	0.018	0.010	18.724	1.001	1.001	0.000	0.000	0.000	0.000
313	A	314	MET	0	0.007	0.009	11.836	0.038	0.038	0.000	0.000	0.000	0.000
314	A	315	VAL	0	-0.016	-0.008	17.543	-0.661	-0.661	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.888	-0.951	15.195	19.963	19.963	0.000	0.000	0.000	0.000
316	A	317	THR	0	-0.037	-0.015	17.473	-0.096	-0.096	0.000	0.000	0.000	0.000
317	A	318	GLN	0	0.033	0.022	18.520	-0.096	-0.096	0.000	0.000	0.000	0.000
318	A	319	GLN	0	-0.049	-0.008	21.329	-1.204	-1.204	0.000	0.000	0.000	0.000
319	A	320	ILE	0	-0.024	-0.013	23.459	0.111	0.111	0.000	0.000	0.000	0.000
320	A	321	ASN	0	-0.013	-0.011	26.053	-0.467	-0.467	0.000	0.000	0.000	0.000
321	A	322	TYR	0	0.026	0.002	28.819	-0.069	-0.069	0.000	0.000	0.000	0.000
322	A	323	ALA	0	-0.021	-0.003	31.810	-0.247	-0.247	0.000	0.000	0.000	0.000
323	A	324	ASN	0	-0.031	-0.005	33.903	-0.075	-0.075	0.000	0.000	0.000	0.000

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