FMO DATABASE

FMODB ID: 7298K

Calculation Name: 5NCS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5NCS

Chain ID: A

ChEMBL ID:

UniProt ID: G8UQY8

Base Structure: X-ray

Registration Date: 2023-09-20

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	373
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6321634.628406
FMO2-HF: Nuclear repulsion	6172616.314987
FMO2-HF: Total energy	-149018.313419
FMO2-MP2: Total energy	-149445.9136

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:-4:PRO)

Summations of interaction energy for fragment #1(A:-4:PRO)

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.
0.157	3.686	0.027	-1.361	-2.195	0

Interaction energy analysis for fragmet #1(A:-4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : -0.001

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	-2	GLY	0	0.040	0.011	3.832	0.003	1.679	-0.015	-0.683	-0.978	0.003
4	A	-1	SER	0	0.004	-0.016	5.414	0.296	0.296	0.000	0.000	0.000	0.000
5	A	39	GLU	-1	-0.826	-0.893	5.283	-3.645	-3.645	0.000	0.000	0.000	0.000
6	A	40	LYS	1	0.891	0.963	8.002	1.154	1.154	0.000	0.000	0.000	0.000
7	A	41	ILE	0	0.017	0.011	9.719	0.217	0.217	0.000	0.000	0.000	0.000
8	A	42	GLU	-1	-0.931	-0.964	12.445	-0.467	-0.467	0.000	0.000	0.000	0.000
9	A	43	LYS	1	0.885	0.960	6.812	1.979	1.979	0.000	0.000	0.000	0.000
10	A	44	ASP	-1	-0.763	-0.893	12.699	-0.587	-0.587	0.000	0.000	0.000	0.000
11	A	45	ASN	0	-0.005	-0.012	14.728	0.099	0.099	0.000	0.000	0.000	0.000
12	A	46	ALA	0	-0.035	-0.023	15.443	0.057	0.057	0.000	0.000	0.000	0.000
13	A	47	PHE	0	-0.025	-0.005	15.926	0.056	0.056	0.000	0.000	0.000	0.000
14	A	48	ALA	0	-0.011	-0.017	17.758	0.050	0.050	0.000	0.000	0.000	0.000
15	A	49	PHE	0	-0.024	-0.021	20.601	0.035	0.035	0.000	0.000	0.000	0.000
16	A	50	ASP	-1	-0.782	-0.883	20.330	-0.202	-0.202	0.000	0.000	0.000	0.000
17	A	51	LEU	0	0.004	0.013	21.679	0.029	0.029	0.000	0.000	0.000	0.000
18	A	52	LEU	0	-0.017	-0.012	23.360	0.025	0.025	0.000	0.000	0.000	0.000
19	A	53	GLN	0	-0.040	-0.030	24.854	0.014	0.014	0.000	0.000	0.000	0.000
20	A	54	THR	0	-0.013	-0.003	24.588	0.020	0.020	0.000	0.000	0.000	0.000
21	A	55	THR	0	-0.066	-0.069	26.592	0.017	0.017	0.000	0.000	0.000	0.000
22	A	56	ARG	1	0.871	0.955	29.013	0.109	0.109	0.000	0.000	0.000	0.000
23	A	57	LYS	1	0.813	0.922	29.688	0.113	0.113	0.000	0.000	0.000	0.000
24	A	58	HIS	0	-0.095	-0.058	29.635	0.015	0.015	0.000	0.000	0.000	0.000
25	A	59	VAL	0	-0.034	-0.003	32.582	0.005	0.005	0.000	0.000	0.000	0.000
26	A	60	THR	0	-0.051	-0.026	34.967	0.000	0.000	0.000	0.000	0.000	0.000
27	A	61	GLU	-1	-0.895	-0.953	36.870	-0.070	-0.070	0.000	0.000	0.000	0.000
28	A	62	ALA	0	0.016	0.003	37.812	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	63	ASN	0	-0.029	-0.015	36.564	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	64	VAL	0	0.002	0.001	30.514	0.002	0.002	0.000	0.000	0.000	0.000
31	A	65	PHE	0	0.024	-0.003	30.024	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	66	ILE	0	0.038	0.048	24.977	0.008	0.008	0.000	0.000	0.000	0.000
33	A	67	SER	0	0.025	0.012	23.646	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	68	PRO	0	0.016	0.000	20.509	0.004	0.004	0.000	0.000	0.000	0.000
35	A	69	LEU	0	0.072	0.050	16.347	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	70	SER	0	0.016	-0.018	18.601	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	71	VAL	0	-0.026	-0.006	20.634	0.016	0.016	0.000	0.000	0.000	0.000
38	A	72	SER	0	0.021	0.005	14.871	0.031	0.031	0.000	0.000	0.000	0.000
39	A	73	MET	0	0.009	0.010	15.677	0.032	0.032	0.000	0.000	0.000	0.000
40	A	74	ALA	0	0.001	-0.001	17.543	0.031	0.031	0.000	0.000	0.000	0.000
41	A	75	LEU	0	0.002	-0.019	18.106	0.029	0.029	0.000	0.000	0.000	0.000
42	A	76	ASN	0	0.015	-0.008	12.996	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	77	MET	0	-0.036	0.017	15.962	0.035	0.035	0.000	0.000	0.000	0.000
44	A	78	THR	0	-0.050	-0.042	18.874	0.025	0.025	0.000	0.000	0.000	0.000
45	A	79	LEU	0	-0.008	-0.009	12.204	0.028	0.028	0.000	0.000	0.000	0.000
46	A	80	ASN	0	-0.021	-0.018	15.574	0.074	0.074	0.000	0.000	0.000	0.000
47	A	81	GLY	0	-0.013	-0.007	16.800	0.034	0.034	0.000	0.000	0.000	0.000
48	A	82	ALA	0	-0.061	-0.008	17.271	0.007	0.007	0.000	0.000	0.000	0.000
49	A	83	ALA	0	0.018	0.008	17.298	0.031	0.031	0.000	0.000	0.000	0.000
50	A	84	GLY	0	0.024	0.005	17.537	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	85	VAL	0	0.088	0.034	17.352	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	86	THR	0	0.005	0.025	18.738	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	87	ALA	0	0.049	0.014	14.820	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	88	ASP	-1	-0.904	-0.951	14.256	0.051	0.051	0.000	0.000	0.000	0.000
55	A	89	GLU	-1	-0.781	-0.901	15.041	-0.099	-0.099	0.000	0.000	0.000	0.000
56	A	90	MET	0	-0.064	-0.023	16.280	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	91	LYS	1	0.942	0.969	8.665	-0.197	-0.197	0.000	0.000	0.000	0.000
58	A	92	THR	0	-0.040	-0.013	12.420	-0.104	-0.104	0.000	0.000	0.000	0.000
59	A	93	ALA	0	0.002	0.011	14.521	-0.046	-0.046	0.000	0.000	0.000	0.000
60	A	94	LEU	0	-0.031	-0.020	13.843	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	95	ARG	1	0.834	0.937	12.254	0.300	0.300	0.000	0.000	0.000	0.000
62	A	96	GLU	-1	-0.872	-0.951	8.698	-0.688	-0.688	0.000	0.000	0.000	0.000
63	A	97	THR	0	0.018	-0.004	7.903	0.025	0.025	0.000	0.000	0.000	0.000
64	A	98	GLY	0	-0.041	-0.015	5.545	-0.291	-0.291	0.000	0.000	0.000	0.000
65	A	99	TYR	0	-0.039	-0.008	3.169	0.622	1.386	0.011	-0.209	-0.566	0.000
66	A	100	THR	0	0.014	-0.004	4.873	-0.290	-0.165	-0.001	-0.004	-0.120	0.000
67	A	101	MET	0	0.000	-0.004	6.953	-0.306	-0.306	0.000	0.000	0.000	0.000
68	A	102	GLU	-1	-0.943	-0.956	8.136	0.620	0.620	0.000	0.000	0.000	0.000
69	A	103	ASP	-1	-0.825	-0.915	3.437	0.963	1.927	0.032	-0.465	-0.531	-0.003
70	A	104	ILE	0	-0.042	-0.024	6.725	-0.260	-0.260	0.000	0.000	0.000	0.000
71	A	105	ASN	0	-0.006	0.000	9.423	-0.095	-0.095	0.000	0.000	0.000	0.000
72	A	106	GLU	-1	-0.881	-0.935	9.121	0.107	0.107	0.000	0.000	0.000	0.000
73	A	107	TYR	0	-0.045	-0.026	8.724	-0.071	-0.071	0.000	0.000	0.000	0.000
74	A	108	SER	0	0.001	-0.010	10.624	0.015	0.015	0.000	0.000	0.000	0.000
75	A	109	HIS	0	-0.036	0.007	13.830	0.040	0.040	0.000	0.000	0.000	0.000
76	A	110	SER	0	-0.048	-0.025	12.357	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	111	LEU	0	0.017	0.007	14.185	0.029	0.029	0.000	0.000	0.000	0.000
78	A	112	ARG	1	0.931	0.954	15.850	0.170	0.170	0.000	0.000	0.000	0.000
79	A	113	GLU	-1	-0.885	-0.955	18.512	-0.100	-0.100	0.000	0.000	0.000	0.000
80	A	114	ALA	0	-0.064	-0.016	18.452	0.019	0.019	0.000	0.000	0.000	0.000
81	A	115	LEU	0	-0.004	-0.017	19.098	0.021	0.021	0.000	0.000	0.000	0.000
82	A	116	LEU	0	-0.016	-0.015	21.926	0.016	0.016	0.000	0.000	0.000	0.000
83	A	117	LYS	1	0.946	0.983	21.822	0.142	0.142	0.000	0.000	0.000	0.000
84	A	118	VAL	0	-0.045	-0.009	23.060	0.011	0.011	0.000	0.000	0.000	0.000
85	A	119	ASP	-1	-0.774	-0.870	25.117	-0.116	-0.116	0.000	0.000	0.000	0.000
86	A	120	PRO	0	0.003	-0.011	28.634	0.003	0.003	0.000	0.000	0.000	0.000
87	A	121	SER	0	-0.102	-0.058	31.429	0.005	0.005	0.000	0.000	0.000	0.000
88	A	122	THR	0	-0.071	-0.034	29.033	0.004	0.004	0.000	0.000	0.000	0.000
89	A	123	THR	0	-0.062	-0.023	31.301	0.005	0.005	0.000	0.000	0.000	0.000
90	A	124	ILE	0	0.007	-0.012	25.120	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	125	GLY	0	0.022	0.026	27.488	0.006	0.006	0.000	0.000	0.000	0.000
92	A	126	MET	0	-0.005	-0.014	21.279	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	127	ALA	0	0.017	0.021	25.154	0.004	0.004	0.000	0.000	0.000	0.000
94	A	128	ASN	0	0.047	0.004	22.129	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	129	SER	0	-0.003	-0.001	25.684	0.010	0.010	0.000	0.000	0.000	0.000
96	A	130	ILE	0	0.037	0.028	22.741	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	131	TRP	0	-0.038	-0.019	27.366	0.010	0.010	0.000	0.000	0.000	0.000
98	A	132	TYR	0	0.053	0.014	29.428	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	133	LYS	1	0.994	0.996	31.471	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	134	GLN	0	-0.027	-0.008	34.226	0.004	0.004	0.000	0.000	0.000	0.000
101	A	135	GLY	0	0.007	-0.014	36.302	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	136	GLU	-1	-0.884	-0.938	31.342	0.052	0.052	0.000	0.000	0.000	0.000
103	A	137	LEU	0	-0.003	-0.009	31.939	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	138	VAL	0	0.014	0.018	26.176	0.004	0.004	0.000	0.000	0.000	0.000
105	A	139	LYS	1	0.901	0.954	24.607	-0.087	-0.087	0.000	0.000	0.000	0.000
106	A	140	GLU	-1	-0.891	-0.962	25.101	0.050	0.050	0.000	0.000	0.000	0.000
107	A	141	PRO	0	-0.027	-0.018	20.575	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	142	PHE	0	0.032	0.041	20.201	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	143	ILE	0	-0.002	0.011	21.524	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	144	LEU	0	0.000	-0.004	21.835	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	145	ALA	0	0.003	0.010	17.347	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	146	ASN	0	0.001	-0.034	18.736	-0.041	-0.041	0.000	0.000	0.000	0.000
113	A	147	ARG	1	0.881	0.946	20.911	0.008	0.008	0.000	0.000	0.000	0.000
114	A	148	THR	0	-0.046	-0.028	17.604	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	149	HIS	0	0.023	0.015	14.693	-0.039	-0.039	0.000	0.000	0.000	0.000
116	A	150	TYR	0	0.001	-0.028	14.428	-0.053	-0.053	0.000	0.000	0.000	0.000
117	A	151	ASP	-1	-0.920	-0.949	19.996	-0.063	-0.063	0.000	0.000	0.000	0.000
118	A	152	ALA	0	-0.036	-0.009	22.952	0.000	0.000	0.000	0.000	0.000	0.000
119	A	153	GLU	-1	-0.954	-0.985	24.551	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	154	VAL	0	0.031	0.010	24.730	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	155	LYS	1	0.866	0.929	27.917	0.026	0.026	0.000	0.000	0.000	0.000
122	A	156	ALA	0	0.044	0.036	31.709	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	157	VAL	0	-0.043	-0.029	34.024	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	158	ASP	-1	-0.812	-0.896	36.811	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	159	PHE	0	-0.063	-0.052	33.090	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	160	SER	0	-0.001	0.009	39.270	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	161	SER	0	-0.038	-0.002	42.522	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	162	PRO	0	0.021	-0.001	43.164	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	163	ALA	0	0.005	0.004	43.433	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	164	THR	0	0.010	-0.013	37.752	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	165	LEU	0	0.022	0.028	38.947	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	166	PRO	0	-0.043	-0.027	39.656	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	167	ALA	0	0.030	0.025	38.458	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	168	ILE	0	-0.011	0.002	33.807	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	169	ASN	0	0.018	-0.016	35.745	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	170	GLY	0	0.053	0.040	37.936	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	171	TRP	0	-0.051	-0.010	28.683	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	172	CYS	0	-0.017	-0.017	33.308	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	173	ALA	0	0.014	0.027	34.346	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	174	GLN	0	-0.010	0.006	33.813	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	175	LYS	1	0.946	0.973	28.596	0.050	0.050	0.000	0.000	0.000	0.000
142	A	176	THR	0	-0.069	-0.043	31.101	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	177	ASN	0	-0.044	-0.010	33.213	0.002	0.002	0.000	0.000	0.000	0.000
144	A	178	ASP	-1	-0.892	-0.965	36.272	-0.047	-0.047	0.000	0.000	0.000	0.000
145	A	179	LYS	1	0.869	0.950	34.726	0.078	0.078	0.000	0.000	0.000	0.000
146	A	180	ILE	0	-0.010	-0.007	32.053	0.000	0.000	0.000	0.000	0.000	0.000
147	A	181	THR	0	0.038	0.017	36.077	0.002	0.002	0.000	0.000	0.000	0.000
148	A	182	LYS	1	0.897	0.969	38.470	0.045	0.045	0.000	0.000	0.000	0.000
149	A	183	ILE	0	0.014	0.012	31.143	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	184	LEU	0	-0.033	-0.029	34.079	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	185	ASP	-1	-0.962	-0.999	37.398	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	186	TYR	0	0.047	0.008	39.529	0.003	0.003	0.000	0.000	0.000	0.000
153	A	187	ILE	0	-0.020	-0.004	36.271	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	188	PRO	0	-0.037	0.012	37.306	0.002	0.002	0.000	0.000	0.000	0.000
155	A	189	GLY	0	0.093	0.026	38.984	0.000	0.000	0.000	0.000	0.000	0.000
156	A	190	ASN	0	-0.051	-0.034	38.544	0.000	0.000	0.000	0.000	0.000	0.000
157	A	191	ALA	0	-0.015	0.005	34.573	0.001	0.001	0.000	0.000	0.000	0.000
158	A	192	PHE	0	0.017	0.012	31.032	0.004	0.004	0.000	0.000	0.000	0.000
159	A	193	MET	0	0.069	0.013	24.688	0.004	0.004	0.000	0.000	0.000	0.000
160	A	194	TYR	0	-0.029	-0.016	29.216	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	195	LEU	0	0.033	0.035	22.217	0.006	0.006	0.000	0.000	0.000	0.000
162	A	196	ILE	0	-0.047	-0.035	26.523	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	197	ASN	0	0.046	0.007	24.077	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	198	ALA	0	-0.004	-0.009	26.803	0.001	0.001	0.000	0.000	0.000	0.000
165	A	199	VAL	0	-0.045	-0.007	25.354	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	200	TYR	0	0.017	0.003	28.360	0.006	0.006	0.000	0.000	0.000	0.000
167	A	201	PHE	0	0.027	0.011	27.761	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	202	LYS	1	0.848	0.923	31.004	0.093	0.093	0.000	0.000	0.000	0.000
169	A	203	GLY	0	0.100	0.065	33.070	0.000	0.000	0.000	0.000	0.000	0.000
170	A	204	ILE	0	-0.016	0.003	33.915	0.004	0.004	0.000	0.000	0.000	0.000
171	A	205	TRP	0	0.009	-0.004	33.772	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	206	VAL	0	0.002	0.020	33.317	0.004	0.004	0.000	0.000	0.000	0.000
173	A	207	THR	0	0.036	0.024	36.256	0.004	0.004	0.000	0.000	0.000	0.000
174	A	208	GLN	0	-0.031	0.001	39.639	0.000	0.000	0.000	0.000	0.000	0.000
175	A	209	PHE	0	-0.002	0.013	39.723	0.002	0.002	0.000	0.000	0.000	0.000
176	A	210	LYS	1	0.964	0.985	44.280	0.054	0.054	0.000	0.000	0.000	0.000
177	A	211	LYS	1	1.016	0.985	47.417	0.054	0.054	0.000	0.000	0.000	0.000
178	A	212	SER	0	-0.050	-0.028	49.272	0.001	0.001	0.000	0.000	0.000	0.000
179	A	213	ASP	-1	-0.917	-0.956	48.880	-0.055	-0.055	0.000	0.000	0.000	0.000
180	A	214	THR	0	-0.084	-0.053	47.619	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	215	LYS	1	0.922	0.972	49.829	0.052	0.052	0.000	0.000	0.000	0.000
182	A	216	ARG	1	0.870	0.954	50.908	0.048	0.048	0.000	0.000	0.000	0.000
183	A	217	ALA	0	0.009	0.003	49.829	0.001	0.001	0.000	0.000	0.000	0.000
184	A	218	PRO	0	0.013	0.004	50.607	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	219	PHE	0	-0.028	-0.017	41.388	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	220	ARG	1	0.841	0.914	46.366	0.068	0.068	0.000	0.000	0.000	0.000
187	A	221	LYS	1	0.970	0.974	44.537	0.053	0.053	0.000	0.000	0.000	0.000
188	A	222	ALA	0	0.035	0.005	41.332	0.001	0.001	0.000	0.000	0.000	0.000
189	A	223	ASP	-1	-0.881	-0.919	43.332	-0.057	-0.057	0.000	0.000	0.000	0.000
190	A	224	GLY	0	0.009	0.018	46.266	0.003	0.003	0.000	0.000	0.000	0.000
191	A	225	THR	0	-0.068	-0.036	48.594	0.003	0.003	0.000	0.000	0.000	0.000
192	A	226	THR	0	-0.033	-0.028	48.838	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	227	GLN	0	-0.014	0.000	45.876	0.000	0.000	0.000	0.000	0.000	0.000
194	A	228	GLU	-1	-0.864	-0.945	50.472	-0.047	-0.047	0.000	0.000	0.000	0.000
195	A	229	VAL	0	-0.035	-0.024	46.350	0.000	0.000	0.000	0.000	0.000	0.000
196	A	230	ASN	0	-0.032	-0.022	47.655	0.004	0.004	0.000	0.000	0.000	0.000
197	A	231	MET	0	-0.023	-0.009	45.808	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	232	MET	0	0.012	0.030	40.891	0.004	0.004	0.000	0.000	0.000	0.000
199	A	233	ALA	0	-0.025	-0.033	45.494	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	234	GLN	0	0.010	-0.001	41.117	0.001	0.001	0.000	0.000	0.000	0.000
201	A	235	LYS	1	0.911	0.972	44.054	0.058	0.058	0.000	0.000	0.000	0.000
202	A	236	SER	0	0.092	0.055	40.368	0.002	0.002	0.000	0.000	0.000	0.000
203	A	237	THR	0	-0.063	-0.032	36.963	0.000	0.000	0.000	0.000	0.000	0.000
204	A	238	PHE	0	0.035	0.011	35.583	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	239	GLY	0	0.028	0.025	32.102	0.002	0.002	0.000	0.000	0.000	0.000
206	A	240	TYR	0	-0.006	-0.042	33.134	0.001	0.001	0.000	0.000	0.000	0.000
207	A	241	THR	0	0.019	0.015	30.206	0.002	0.002	0.000	0.000	0.000	0.000
208	A	242	THR	0	-0.048	-0.026	33.545	0.005	0.005	0.000	0.000	0.000	0.000
209	A	243	ASP	-1	-0.787	-0.861	31.611	-0.156	-0.156	0.000	0.000	0.000	0.000
210	A	244	GLU	-1	-0.924	-0.965	34.331	-0.088	-0.088	0.000	0.000	0.000	0.000
211	A	245	CYS	0	-0.071	-0.016	34.142	0.007	0.007	0.000	0.000	0.000	0.000
212	A	247	GLN	0	0.084	0.066	36.095	0.000	0.000	0.000	0.000	0.000	0.000
213	A	248	TYR	0	-0.033	-0.059	30.420	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	249	LEU	0	-0.022	-0.014	33.639	0.004	0.004	0.000	0.000	0.000	0.000
215	A	250	GLU	-1	-0.809	-0.880	27.246	-0.197	-0.197	0.000	0.000	0.000	0.000
216	A	251	MET	0	-0.063	-0.034	31.713	0.008	0.008	0.000	0.000	0.000	0.000
217	A	252	ASP	-1	-0.797	-0.913	29.935	-0.157	-0.157	0.000	0.000	0.000	0.000
218	A	253	TYR	0	-0.032	-0.022	30.110	0.008	0.008	0.000	0.000	0.000	0.000
219	A	254	GLY	0	0.032	0.023	31.159	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	255	ASN	0	-0.035	-0.027	28.527	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	256	LYS	1	0.877	0.934	28.745	0.112	0.112	0.000	0.000	0.000	0.000
222	A	257	ALA	0	0.048	0.048	25.035	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	258	PHE	0	0.009	-0.005	23.506	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	259	SER	0	-0.040	-0.043	26.879	0.009	0.009	0.000	0.000	0.000	0.000
225	A	260	MET	0	-0.022	0.002	28.051	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	261	ILE	0	-0.014	-0.007	26.521	0.005	0.005	0.000	0.000	0.000	0.000
227	A	262	VAL	0	-0.037	-0.023	30.251	0.001	0.001	0.000	0.000	0.000	0.000
228	A	263	MET	0	0.020	0.008	27.897	0.000	0.000	0.000	0.000	0.000	0.000
229	A	264	LEU	0	-0.018	-0.014	33.732	0.005	0.005	0.000	0.000	0.000	0.000
230	A	265	PRO	0	0.005	0.007	36.490	0.001	0.001	0.000	0.000	0.000	0.000
231	A	266	ASN	0	0.027	0.004	38.302	0.004	0.004	0.000	0.000	0.000	0.000
232	A	267	GLU	-1	-0.991	-0.996	40.929	-0.067	-0.067	0.000	0.000	0.000	0.000
233	A	268	GLY	0	-0.016	-0.009	43.789	0.000	0.000	0.000	0.000	0.000	0.000
234	A	269	GLN	0	0.011	0.016	38.285	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	270	THR	0	-0.081	-0.045	38.507	0.001	0.001	0.000	0.000	0.000	0.000
236	A	271	THR	0	-0.011	-0.023	35.017	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	272	ARG	1	0.948	0.982	32.854	0.093	0.093	0.000	0.000	0.000	0.000
238	A	273	ASP	-1	-0.752	-0.872	33.297	-0.102	-0.102	0.000	0.000	0.000	0.000
239	A	274	VAL	0	-0.038	-0.029	30.945	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	275	ILE	0	-0.036	-0.032	28.699	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	276	GLU	-1	-0.949	-0.970	28.341	-0.121	-0.121	0.000	0.000	0.000	0.000
242	A	277	GLN	0	-0.041	-0.011	28.425	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	278	LEU	0	-0.073	-0.023	25.299	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	279	ASP	-1	-0.793	-0.908	21.494	-0.242	-0.242	0.000	0.000	0.000	0.000
245	A	280	ASN	0	0.036	-0.009	16.182	0.042	0.042	0.000	0.000	0.000	0.000
246	A	281	LYS	1	0.904	0.966	20.119	0.213	0.213	0.000	0.000	0.000	0.000
247	A	282	HIS	0	-0.021	-0.015	21.812	0.003	0.003	0.000	0.000	0.000	0.000
248	A	283	TRP	0	0.066	0.027	21.033	0.021	0.021	0.000	0.000	0.000	0.000
249	A	284	SER	0	-0.044	-0.034	20.524	0.018	0.018	0.000	0.000	0.000	0.000
250	A	285	MET	0	-0.049	-0.034	22.391	0.011	0.011	0.000	0.000	0.000	0.000
251	A	286	ILE	0	0.047	0.045	25.925	0.013	0.013	0.000	0.000	0.000	0.000
252	A	287	ILE	0	0.005	-0.005	22.532	0.014	0.014	0.000	0.000	0.000	0.000
253	A	288	LYS	1	0.916	0.960	21.588	0.264	0.264	0.000	0.000	0.000	0.000
254	A	289	GLY	0	-0.003	0.012	25.868	0.013	0.013	0.000	0.000	0.000	0.000
255	A	290	ILE	0	-0.051	0.000	28.079	0.016	0.016	0.000	0.000	0.000	0.000
256	A	291	ARG	1	0.872	0.927	29.265	0.143	0.143	0.000	0.000	0.000	0.000
257	A	292	PRO	0	-0.014	-0.001	32.682	0.003	0.003	0.000	0.000	0.000	0.000
258	A	293	THR	0	-0.008	-0.008	35.243	0.006	0.006	0.000	0.000	0.000	0.000
259	A	294	GLN	0	-0.012	0.011	38.325	0.000	0.000	0.000	0.000	0.000	0.000
260	A	295	VAL	0	0.035	0.009	38.735	0.001	0.001	0.000	0.000	0.000	0.000
261	A	296	SER	0	-0.057	-0.028	41.983	0.003	0.003	0.000	0.000	0.000	0.000
262	A	297	LEU	0	0.016	0.003	39.084	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	298	ARG	1	0.900	0.953	42.976	0.067	0.067	0.000	0.000	0.000	0.000
264	A	299	MET	0	0.046	0.028	36.490	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	300	PRO	0	0.005	0.009	41.343	0.003	0.003	0.000	0.000	0.000	0.000
266	A	301	ARG	1	0.835	0.914	41.711	0.057	0.057	0.000	0.000	0.000	0.000
267	A	302	PHE	0	-0.022	-0.018	35.731	0.002	0.002	0.000	0.000	0.000	0.000
268	A	303	LYS	1	0.922	0.970	38.528	0.063	0.063	0.000	0.000	0.000	0.000
269	A	304	THR	0	-0.045	-0.021	34.555	0.005	0.005	0.000	0.000	0.000	0.000
270	A	305	GLU	-1	-0.871	-0.950	35.287	-0.074	-0.074	0.000	0.000	0.000	0.000
271	A	306	CYS	0	-0.083	-0.009	32.549	0.004	0.004	0.000	0.000	0.000	0.000
272	A	307	LYS	1	0.916	0.956	32.680	0.058	0.058	0.000	0.000	0.000	0.000
273	A	308	TYR	0	0.041	0.022	29.250	0.001	0.001	0.000	0.000	0.000	0.000
274	A	309	GLY	0	-0.038	-0.018	30.370	0.002	0.002	0.000	0.000	0.000	0.000
275	A	310	LEU	0	0.030	0.004	24.529	0.004	0.004	0.000	0.000	0.000	0.000
276	A	311	GLU	-1	-0.724	-0.853	26.783	-0.071	-0.071	0.000	0.000	0.000	0.000
277	A	312	LYS	1	0.866	0.940	28.007	0.060	0.060	0.000	0.000	0.000	0.000
278	A	313	LYS	1	0.978	0.970	29.790	0.065	0.065	0.000	0.000	0.000	0.000
279	A	314	ILE	0	0.002	0.016	25.235	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	315	LEU	0	0.052	0.015	21.232	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	316	PRO	0	-0.006	0.000	23.267	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	317	GLU	-1	-0.869	-0.925	24.598	-0.111	-0.111	0.000	0.000	0.000	0.000
283	A	318	MET	0	-0.023	-0.007	19.954	0.003	0.003	0.000	0.000	0.000	0.000
284	A	319	GLY	0	0.004	0.012	20.130	-0.020	-0.020	0.000	0.000	0.000	0.000
285	A	320	MET	0	-0.073	-0.002	19.616	0.006	0.006	0.000	0.000	0.000	0.000
286	A	321	ASN	0	-0.021	-0.036	21.474	0.000	0.000	0.000	0.000	0.000	0.000
287	A	322	VAL	0	0.024	0.018	22.725	0.004	0.004	0.000	0.000	0.000	0.000
288	A	323	PRO	0	0.011	0.009	20.849	0.008	0.008	0.000	0.000	0.000	0.000
289	A	324	PHE	0	-0.020	-0.013	23.692	0.003	0.003	0.000	0.000	0.000	0.000
290	A	325	THR	0	-0.067	-0.040	27.022	0.003	0.003	0.000	0.000	0.000	0.000
291	A	326	GLU	-1	-0.946	-0.985	28.236	0.011	0.011	0.000	0.000	0.000	0.000
292	A	327	THR	0	-0.045	-0.028	27.936	0.004	0.004	0.000	0.000	0.000	0.000
293	A	328	ALA	0	-0.055	-0.002	24.217	0.005	0.005	0.000	0.000	0.000	0.000
294	A	329	ASP	-1	-0.890	-0.955	22.445	0.084	0.084	0.000	0.000	0.000	0.000
295	A	330	PHE	0	-0.026	-0.034	20.761	0.001	0.001	0.000	0.000	0.000	0.000
296	A	331	PRO	0	0.045	0.029	21.370	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	332	GLY	0	-0.002	-0.001	21.077	0.005	0.005	0.000	0.000	0.000	0.000
298	A	333	ILE	0	-0.057	-0.030	22.119	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	334	THR	0	-0.031	-0.018	24.652	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	335	ASP	-1	-0.881	-0.932	27.343	0.086	0.086	0.000	0.000	0.000	0.000
301	A	336	ALA	0	-0.086	-0.037	29.279	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	337	ALA	0	0.030	0.014	29.640	0.000	0.000	0.000	0.000	0.000	0.000
303	A	338	ILE	0	-0.032	-0.026	26.487	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	339	PHE	0	0.020	0.023	26.295	0.003	0.003	0.000	0.000	0.000	0.000
305	A	340	ILE	0	-0.014	-0.012	22.226	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	341	SER	0	-0.025	-0.008	26.899	0.000	0.000	0.000	0.000	0.000	0.000
307	A	342	ARG	1	0.844	0.903	29.386	0.050	0.050	0.000	0.000	0.000	0.000
308	A	343	VAL	0	0.050	0.041	24.062	0.003	0.003	0.000	0.000	0.000	0.000
309	A	344	ILE	0	-0.086	-0.041	27.165	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	345	HIS	0	0.043	0.032	25.602	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	346	LYS	1	0.857	0.916	28.383	0.074	0.074	0.000	0.000	0.000	0.000
312	A	347	THR	0	-0.035	-0.023	28.420	0.000	0.000	0.000	0.000	0.000	0.000
313	A	348	PHE	0	0.011	-0.008	31.079	0.008	0.008	0.000	0.000	0.000	0.000
314	A	349	VAL	0	0.027	0.023	32.377	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	350	GLN	0	-0.044	-0.032	34.269	0.008	0.008	0.000	0.000	0.000	0.000
316	A	351	VAL	0	-0.010	0.008	36.026	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	352	ASP	-1	-0.849	-0.951	38.424	-0.072	-0.072	0.000	0.000	0.000	0.000
318	A	353	GLU	-1	-0.763	-0.897	40.663	-0.068	-0.068	0.000	0.000	0.000	0.000
319	A	354	GLU	-1	-0.967	-0.976	40.544	-0.072	-0.072	0.000	0.000	0.000	0.000
320	A	355	GLY	0	0.020	-0.021	38.956	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	356	THR	0	-0.089	-0.047	35.985	0.005	0.005	0.000	0.000	0.000	0.000
322	A	357	GLU	-1	-0.920	-0.940	39.019	-0.078	-0.078	0.000	0.000	0.000	0.000
323	A	358	ALA	0	-0.019	-0.016	41.959	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	359	ALA	0	0.008	-0.003	43.331	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	360	ALA	0	-0.002	0.002	44.085	0.003	0.003	0.000	0.000	0.000	0.000
326	A	361	VAL	0	-0.002	-0.001	46.098	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	362	THR	0	0.014	0.009	45.107	0.000	0.000	0.000	0.000	0.000	0.000
328	A	363	ALA	0	0.060	0.008	47.902	0.002	0.002	0.000	0.000	0.000	0.000
329	A	364	VAL	0	-0.004	0.002	47.998	0.002	0.002	0.000	0.000	0.000	0.000
330	A	365	GLU	-1	-0.895	-0.945	49.004	-0.058	-0.058	0.000	0.000	0.000	0.000
331	A	366	MET	0	-0.068	-0.038	51.172	0.003	0.003	0.000	0.000	0.000	0.000
332	A	367	VAL	0	-0.047	-0.014	53.393	0.002	0.002	0.000	0.000	0.000	0.000
333	A	368	LYS	1	0.917	0.959	55.584	0.045	0.045	0.000	0.000	0.000	0.000
334	A	369	THR	0	0.034	0.010	54.759	0.001	0.001	0.000	0.000	0.000	0.000
335	A	370	SER	0	-0.048	-0.015	52.887	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	371	SER	0	0.062	0.029	48.234	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	372	PRO	0	-0.022	-0.011	48.342	0.000	0.000	0.000	0.000	0.000	0.000
338	A	373	SER	0	0.009	0.012	43.328	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	374	THR	0	-0.003	-0.013	42.452	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	375	THR	0	-0.035	-0.006	45.277	0.003	0.003	0.000	0.000	0.000	0.000
341	A	376	PRO	0	-0.034	-0.028	44.421	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	377	ILE	0	0.077	0.059	40.297	0.003	0.003	0.000	0.000	0.000	0.000
343	A	378	ASN	0	-0.061	-0.042	43.414	0.002	0.002	0.000	0.000	0.000	0.000
344	A	379	PHE	0	0.056	0.032	36.342	0.000	0.000	0.000	0.000	0.000	0.000
345	A	380	HIS	0	-0.035	-0.038	42.043	0.000	0.000	0.000	0.000	0.000	0.000
346	A	381	ILE	0	0.043	0.033	38.724	0.001	0.001	0.000	0.000	0.000	0.000
347	A	382	ASN	0	0.035	0.006	42.389	0.000	0.000	0.000	0.000	0.000	0.000
348	A	383	LYS	1	0.878	0.964	41.659	0.088	0.088	0.000	0.000	0.000	0.000
349	A	384	PRO	0	0.037	0.021	39.557	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	385	PHE	0	-0.031	-0.011	35.458	0.000	0.000	0.000	0.000	0.000	0.000
351	A	386	VAL	0	0.056	0.028	30.251	0.002	0.002	0.000	0.000	0.000	0.000
352	A	387	PHE	0	-0.025	-0.024	31.512	0.002	0.002	0.000	0.000	0.000	0.000
353	A	388	ALA	0	0.036	0.017	26.080	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	389	ILE	0	-0.024	-0.001	26.731	0.008	0.008	0.000	0.000	0.000	0.000
355	A	390	ARG	1	0.886	0.939	22.208	0.232	0.232	0.000	0.000	0.000	0.000
356	A	391	GLU	-1	-0.723	-0.829	19.986	-0.273	-0.273	0.000	0.000	0.000	0.000
357	A	392	LYS	1	0.841	0.917	21.073	0.154	0.154	0.000	0.000	0.000	0.000
358	A	393	SER	0	-0.112	-0.064	19.685	-0.012	-0.012	0.000	0.000	0.000	0.000
359	A	394	THR	0	-0.042	-0.048	15.766	-0.030	-0.030	0.000	0.000	0.000	0.000
360	A	395	GLY	0	-0.003	-0.001	16.488	-0.046	-0.046	0.000	0.000	0.000	0.000
361	A	396	VAL	0	0.017	0.018	16.046	0.002	0.002	0.000	0.000	0.000	0.000
362	A	397	ILE	0	-0.005	0.005	18.612	0.051	0.051	0.000	0.000	0.000	0.000
363	A	398	LEU	0	-0.021	-0.001	20.848	-0.008	-0.008	0.000	0.000	0.000	0.000
364	A	399	PHE	0	-0.020	-0.021	22.793	0.010	0.010	0.000	0.000	0.000	0.000
365	A	400	ILE	0	0.007	0.007	24.639	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	401	GLY	0	-0.001	-0.004	27.041	0.006	0.006	0.000	0.000	0.000	0.000
367	A	402	GLU	-1	-0.855	-0.934	30.446	-0.107	-0.107	0.000	0.000	0.000	0.000
368	A	403	ILE	0	-0.061	-0.013	33.903	0.005	0.005	0.000	0.000	0.000	0.000
369	A	404	GLY	0	0.092	0.033	37.406	0.001	0.001	0.000	0.000	0.000	0.000
370	A	405	GLU	-1	-0.983	-1.006	40.166	-0.057	-0.057	0.000	0.000	0.000	0.000
371	A	406	VAL	0	-0.016	0.002	41.556	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	407	LYS	1	0.980	0.994	41.262	0.072	0.072	0.000	0.000	0.000	0.000
373	A	408	GLU	-1	-0.806	-0.903	42.482	-0.064	-0.064	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:PRO)