FMO DATABASE

FMODB ID: N96LQ

Calculation Name: 2IY9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IY9

Chain ID: A

ChEMBL ID:

UniProt ID: Q6EZC2

Base Structure: X-ray

Registration Date: 2023-06-26

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	309
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4531415.308805
FMO2-HF: Nuclear repulsion	4415668.833685
FMO2-HF: Total energy	-115746.47512
FMO2-MP2: Total energy	-116086.471267

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:23:LYS)

Summations of interaction energy for fragment #1(A:23:LYS)

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.
-34.349	-27.928	14.526	-5.871	-15.077	-0.053

Interaction energy analysis for fragmet #1(A:23:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.975 / q_NPA : 0.997

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	25	TRP	0	0.010	0.000	3.763	-5.817	-3.446	-0.005	-1.414	-0.952	0.006
4	A	26	TYR	0	0.049	0.007	6.075	-0.382	-0.382	0.000	0.000	0.000	0.000
5	A	27	PHE	0	0.020	0.006	2.225	-2.445	-1.443	6.258	-1.901	-5.359	-0.025
6	A	28	ASP	-1	-0.835	-0.912	4.779	-39.203	-39.011	-0.001	-0.011	-0.179	0.000
7	A	29	ALA	0	-0.106	-0.045	6.553	3.410	3.410	0.000	0.000	0.000	0.000
8	A	30	ILE	0	-0.042	-0.022	8.054	2.712	2.712	0.000	0.000	0.000	0.000
9	A	31	GLY	0	0.041	0.023	9.230	1.642	1.642	0.000	0.000	0.000	0.000
10	A	32	LEU	0	-0.037	-0.015	5.123	2.053	2.053	0.000	0.000	0.000	0.000
11	A	33	THR	0	0.062	0.026	4.629	-7.868	-7.723	-0.001	-0.009	-0.135	0.000
12	A	34	GLU	-1	-0.895	-0.968	4.074	-53.890	-53.572	-0.001	-0.098	-0.220	-0.001
13	A	35	THR	0	0.003	-0.001	6.158	3.862	3.862	0.000	0.000	0.000	0.000
14	A	36	THR	0	0.018	0.035	8.669	3.149	3.149	0.000	0.000	0.000	0.000
15	A	37	MET	0	-0.009	-0.010	5.226	2.990	2.990	0.000	0.000	0.000	0.000
16	A	38	SER	0	-0.118	-0.065	8.356	2.516	2.516	0.000	0.000	0.000	0.000
17	A	39	LEU	0	-0.009	-0.001	10.792	1.999	1.999	0.000	0.000	0.000	0.000
18	A	40	THR	0	-0.056	-0.034	10.690	1.108	1.108	0.000	0.000	0.000	0.000
19	A	41	ASP	-1	-0.797	-0.896	13.156	-16.530	-16.530	0.000	0.000	0.000	0.000
20	A	42	LYS	1	0.888	0.929	10.861	24.149	24.149	0.000	0.000	0.000	0.000
21	A	43	ASN	0	-0.065	-0.037	14.098	0.178	0.178	0.000	0.000	0.000	0.000
22	A	44	THR	0	-0.032	0.012	17.365	1.313	1.313	0.000	0.000	0.000	0.000
23	A	45	PRO	0	-0.027	-0.016	17.259	-0.905	-0.905	0.000	0.000	0.000	0.000
24	A	46	VAL	0	0.005	0.015	15.784	0.487	0.487	0.000	0.000	0.000	0.000
25	A	47	VAL	0	-0.040	0.003	16.905	-0.757	-0.757	0.000	0.000	0.000	0.000
26	A	48	VAL	0	-0.008	-0.004	15.062	0.500	0.500	0.000	0.000	0.000	0.000
27	A	49	SER	0	-0.018	-0.010	18.164	0.156	0.156	0.000	0.000	0.000	0.000
28	A	50	VAL	0	0.003	-0.009	17.234	-0.392	-0.392	0.000	0.000	0.000	0.000
29	A	51	VAL	0	-0.022	0.001	20.374	0.501	0.501	0.000	0.000	0.000	0.000
30	A	52	ASP	-1	-0.802	-0.900	20.787	-13.710	-13.710	0.000	0.000	0.000	0.000
31	A	53	SER	0	-0.026	-0.036	23.022	0.322	0.322	0.000	0.000	0.000	0.000
32	A	54	GLY	0	0.030	0.017	23.531	0.356	0.356	0.000	0.000	0.000	0.000
33	A	55	VAL	0	-0.060	-0.025	18.280	-0.357	-0.357	0.000	0.000	0.000	0.000
34	A	56	ALA	0	-0.008	-0.001	19.775	0.530	0.530	0.000	0.000	0.000	0.000
35	A	57	PHE	0	0.001	-0.006	17.765	-0.737	-0.737	0.000	0.000	0.000	0.000
36	A	58	ILE	0	0.023	0.034	16.549	0.315	0.315	0.000	0.000	0.000	0.000
37	A	59	GLY	0	0.058	0.014	15.028	-0.883	-0.883	0.000	0.000	0.000	0.000
38	A	60	GLY	0	0.044	0.030	11.458	0.222	0.222	0.000	0.000	0.000	0.000
39	A	61	LEU	0	-0.050	-0.029	12.217	-0.903	-0.903	0.000	0.000	0.000	0.000
40	A	62	SER	0	-0.056	-0.041	14.574	1.330	1.330	0.000	0.000	0.000	0.000
41	A	63	ASP	-1	-0.910	-0.937	15.128	-16.847	-16.847	0.000	0.000	0.000	0.000
42	A	64	SER	0	-0.051	-0.039	14.134	-0.644	-0.644	0.000	0.000	0.000	0.000
43	A	65	GLU	-1	-0.862	-0.910	16.371	-12.435	-12.435	0.000	0.000	0.000	0.000
44	A	66	PHE	0	-0.010	0.006	19.959	0.054	0.054	0.000	0.000	0.000	0.000
45	A	67	ALA	0	0.012	0.000	21.905	0.634	0.634	0.000	0.000	0.000	0.000
46	A	68	LYS	1	0.851	0.909	23.321	11.069	11.069	0.000	0.000	0.000	0.000
47	A	69	PHE	0	0.009	0.006	25.624	0.497	0.497	0.000	0.000	0.000	0.000
48	A	70	SER	0	-0.021	-0.006	27.988	-0.178	-0.178	0.000	0.000	0.000	0.000
49	A	71	PHE	0	0.017	-0.001	28.982	0.197	0.197	0.000	0.000	0.000	0.000
50	A	72	THR	0	-0.031	-0.036	30.554	0.025	0.025	0.000	0.000	0.000	0.000
51	A	73	GLN	0	-0.059	-0.049	33.465	0.250	0.250	0.000	0.000	0.000	0.000
52	A	74	ASP	-1	-0.803	-0.876	32.964	-9.091	-9.091	0.000	0.000	0.000	0.000
53	A	75	GLY	0	0.003	0.015	35.029	0.064	0.064	0.000	0.000	0.000	0.000
54	A	76	SER	0	-0.009	-0.004	30.817	-0.221	-0.221	0.000	0.000	0.000	0.000
55	A	77	PRO	0	-0.004	-0.005	27.229	-0.106	-0.106	0.000	0.000	0.000	0.000
56	A	78	PHE	0	-0.008	-0.010	25.686	-0.500	-0.500	0.000	0.000	0.000	0.000
57	A	79	PRO	0	0.012	0.031	22.763	0.413	0.413	0.000	0.000	0.000	0.000
58	A	80	VAL	0	0.003	-0.008	25.870	0.200	0.200	0.000	0.000	0.000	0.000
59	A	81	LYS	1	0.963	0.961	26.870	10.419	10.419	0.000	0.000	0.000	0.000
60	A	82	LYS	1	0.821	0.908	28.893	8.753	8.753	0.000	0.000	0.000	0.000
61	A	83	SER	0	0.023	-0.001	27.914	0.071	0.071	0.000	0.000	0.000	0.000
62	A	84	GLU	-1	-0.772	-0.886	23.457	-12.152	-12.152	0.000	0.000	0.000	0.000
63	A	85	ALA	0	0.002	-0.004	22.755	-0.444	-0.444	0.000	0.000	0.000	0.000
64	A	86	LEU	0	0.013	-0.018	22.544	-0.384	-0.384	0.000	0.000	0.000	0.000
65	A	87	TYR	0	-0.024	0.020	23.654	-0.215	-0.215	0.000	0.000	0.000	0.000
66	A	88	ILE	0	-0.002	-0.026	18.837	-0.335	-0.335	0.000	0.000	0.000	0.000
67	A	89	HIS	0	-0.061	-0.028	18.653	-0.896	-0.896	0.000	0.000	0.000	0.000
68	A	90	GLY	0	0.078	0.041	18.317	-0.705	-0.705	0.000	0.000	0.000	0.000
69	A	91	THR	0	0.057	0.011	16.050	-0.553	-0.553	0.000	0.000	0.000	0.000
70	A	92	ALA	0	0.019	0.025	14.399	-1.199	-1.199	0.000	0.000	0.000	0.000
71	A	93	MET	0	-0.026	0.010	13.343	-1.657	-1.657	0.000	0.000	0.000	0.000
72	A	94	ALA	0	0.056	0.022	13.755	-1.095	-1.095	0.000	0.000	0.000	0.000
73	A	95	SER	0	-0.044	-0.030	11.098	-1.555	-1.555	0.000	0.000	0.000	0.000
74	A	96	LEU	0	-0.003	-0.007	9.024	-2.261	-2.261	0.000	0.000	0.000	0.000
75	A	97	ILE	0	-0.025	-0.003	9.060	-2.099	-2.099	0.000	0.000	0.000	0.000
76	A	98	ALA	0	0.002	-0.012	9.848	-1.609	-1.609	0.000	0.000	0.000	0.000
77	A	99	SER	0	-0.053	-0.028	8.642	0.969	0.969	0.000	0.000	0.000	0.000
78	A	100	ARG	1	0.929	0.953	7.628	18.389	18.389	0.000	0.000	0.000	0.000
79	A	101	TYR	0	0.001	0.001	7.304	-2.188	-2.188	0.000	0.000	0.000	0.000
80	A	102	GLY	0	0.003	0.016	8.169	2.608	2.608	0.000	0.000	0.000	0.000
81	A	103	ILE	0	-0.035	-0.016	6.736	-2.271	-2.271	0.000	0.000	0.000	0.000
82	A	104	TYR	0	0.008	0.005	2.418	-5.699	-3.509	8.278	-2.416	-8.052	-0.033
83	A	105	GLY	0	0.040	0.031	4.571	0.763	0.848	-0.001	-0.020	-0.065	0.000
84	A	106	VAL	0	-0.041	-0.022	5.169	-5.046	-4.928	-0.001	-0.002	-0.115	0.000
85	A	107	TYR	0	0.023	-0.011	6.951	-2.501	-2.501	0.000	0.000	0.000	0.000
86	A	108	PRO	0	0.006	0.008	5.611	2.851	2.851	0.000	0.000	0.000	0.000
87	A	109	HIS	0	-0.025	-0.019	8.810	0.933	0.933	0.000	0.000	0.000	0.000
88	A	110	ALA	0	-0.020	0.011	11.409	1.685	1.685	0.000	0.000	0.000	0.000
89	A	111	LEU	0	-0.008	-0.001	13.794	-0.423	-0.423	0.000	0.000	0.000	0.000
90	A	112	ILE	0	-0.011	-0.014	14.443	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	113	SER	0	-0.005	0.006	17.997	0.612	0.612	0.000	0.000	0.000	0.000
92	A	114	SER	0	-0.019	0.000	21.476	0.089	0.089	0.000	0.000	0.000	0.000
93	A	115	ARG	1	0.815	0.869	22.630	11.686	11.686	0.000	0.000	0.000	0.000
94	A	116	ARG	1	0.838	0.916	25.675	9.967	9.967	0.000	0.000	0.000	0.000
95	A	117	VAL	0	0.009	-0.003	26.890	0.445	0.445	0.000	0.000	0.000	0.000
96	A	118	ILE	0	-0.034	0.018	25.442	0.437	0.437	0.000	0.000	0.000	0.000
97	A	119	PRO	0	0.028	-0.007	27.967	-0.304	-0.304	0.000	0.000	0.000	0.000
98	A	120	ASP	-1	-0.794	-0.888	30.633	-8.725	-8.725	0.000	0.000	0.000	0.000
99	A	121	GLY	0	0.044	0.038	33.271	0.037	0.037	0.000	0.000	0.000	0.000
100	A	122	VAL	0	0.014	0.014	33.756	0.281	0.281	0.000	0.000	0.000	0.000
101	A	123	GLN	0	-0.019	-0.026	35.806	-0.059	-0.059	0.000	0.000	0.000	0.000
102	A	124	ASP	-1	-0.882	-0.947	35.341	-8.111	-8.111	0.000	0.000	0.000	0.000
103	A	125	SER	0	-0.015	-0.004	31.792	-0.124	-0.124	0.000	0.000	0.000	0.000
104	A	126	TRP	0	0.037	0.005	25.445	-0.176	-0.176	0.000	0.000	0.000	0.000
105	A	127	ILE	0	0.004	-0.003	30.258	-0.202	-0.202	0.000	0.000	0.000	0.000
106	A	128	ARG	1	0.898	0.958	32.929	8.139	8.139	0.000	0.000	0.000	0.000
107	A	129	ALA	0	0.011	0.010	28.106	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	130	ILE	0	-0.011	-0.014	27.798	-0.171	-0.171	0.000	0.000	0.000	0.000
109	A	131	GLU	-1	-0.859	-0.954	29.888	-8.403	-8.403	0.000	0.000	0.000	0.000
110	A	132	SER	0	-0.045	-0.005	30.959	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	133	ILE	0	-0.003	-0.004	25.594	0.025	0.025	0.000	0.000	0.000	0.000
112	A	134	MET	0	-0.093	-0.047	29.534	0.068	0.068	0.000	0.000	0.000	0.000
113	A	135	SER	0	-0.042	-0.004	31.994	0.147	0.147	0.000	0.000	0.000	0.000
114	A	136	ASN	0	0.012	0.014	30.233	0.350	0.350	0.000	0.000	0.000	0.000
115	A	137	VAL	0	0.008	-0.008	31.553	-0.245	-0.245	0.000	0.000	0.000	0.000
116	A	138	PHE	0	-0.039	-0.028	32.069	0.040	0.040	0.000	0.000	0.000	0.000
117	A	139	LEU	0	-0.061	0.001	25.964	-0.218	-0.218	0.000	0.000	0.000	0.000
118	A	140	ALA	0	0.031	0.019	25.410	0.247	0.247	0.000	0.000	0.000	0.000
119	A	141	PRO	0	-0.013	-0.023	25.206	-0.246	-0.246	0.000	0.000	0.000	0.000
120	A	142	GLY	0	0.031	0.004	21.571	-0.301	-0.301	0.000	0.000	0.000	0.000
121	A	143	GLU	-1	-0.860	-0.921	20.789	-12.843	-12.843	0.000	0.000	0.000	0.000
122	A	144	GLU	-1	-0.738	-0.861	21.657	-11.427	-11.427	0.000	0.000	0.000	0.000
123	A	145	LYS	1	0.804	0.924	21.801	12.760	12.760	0.000	0.000	0.000	0.000
124	A	146	ILE	0	0.008	0.007	17.581	0.351	0.351	0.000	0.000	0.000	0.000
125	A	147	ILE	0	0.016	0.000	20.283	-0.242	-0.242	0.000	0.000	0.000	0.000
126	A	148	ASN	0	0.047	0.035	17.404	-0.505	-0.505	0.000	0.000	0.000	0.000
127	A	149	ILE	0	-0.021	-0.019	20.035	0.417	0.417	0.000	0.000	0.000	0.000
128	A	150	SER	0	-0.015	-0.003	17.692	0.075	0.075	0.000	0.000	0.000	0.000
129	A	151	GLY	0	0.039	0.003	20.741	0.065	0.065	0.000	0.000	0.000	0.000
130	A	152	GLY	0	0.007	0.002	24.164	0.015	0.015	0.000	0.000	0.000	0.000
131	A	153	GLN	0	-0.016	0.016	27.622	0.001	0.001	0.000	0.000	0.000	0.000
132	A	154	LYS	1	0.922	0.961	29.837	9.653	9.653	0.000	0.000	0.000	0.000
133	A	155	GLY	0	-0.004	0.007	33.476	0.075	0.075	0.000	0.000	0.000	0.000
134	A	156	VAL	0	0.048	0.043	34.937	0.150	0.150	0.000	0.000	0.000	0.000
135	A	157	ALA	0	0.031	0.016	37.841	0.052	0.052	0.000	0.000	0.000	0.000
136	A	158	SER	0	0.006	-0.026	41.423	0.081	0.081	0.000	0.000	0.000	0.000
137	A	159	ALA	0	-0.043	0.004	37.342	-0.099	-0.099	0.000	0.000	0.000	0.000
138	A	160	SER	0	0.008	-0.019	38.368	-0.174	-0.174	0.000	0.000	0.000	0.000
139	A	161	VAL	0	0.062	0.045	37.323	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	162	TRP	0	0.048	0.006	29.675	-0.174	-0.174	0.000	0.000	0.000	0.000
141	A	163	THR	0	-0.026	-0.018	35.024	-0.209	-0.209	0.000	0.000	0.000	0.000
142	A	164	GLU	-1	-0.835	-0.877	37.080	-8.038	-8.038	0.000	0.000	0.000	0.000
143	A	165	LEU	0	0.025	0.011	31.675	-0.064	-0.064	0.000	0.000	0.000	0.000
144	A	166	LEU	0	0.000	-0.008	30.088	-0.178	-0.178	0.000	0.000	0.000	0.000
145	A	167	SER	0	-0.057	-0.026	33.182	-0.075	-0.075	0.000	0.000	0.000	0.000
146	A	168	ARG	1	0.837	0.897	35.821	8.227	8.227	0.000	0.000	0.000	0.000
147	A	169	MET	0	0.003	0.002	28.700	-0.165	-0.165	0.000	0.000	0.000	0.000
148	A	170	GLY	0	-0.004	-0.004	31.709	-0.181	-0.181	0.000	0.000	0.000	0.000
149	A	171	ARG	1	0.871	0.932	32.731	8.006	8.006	0.000	0.000	0.000	0.000
150	A	172	ASN	0	0.000	0.010	32.644	0.274	0.274	0.000	0.000	0.000	0.000
151	A	173	ASN	0	0.020	0.035	30.374	-0.390	-0.390	0.000	0.000	0.000	0.000
152	A	174	ASP	-1	-0.829	-0.920	28.637	-10.402	-10.402	0.000	0.000	0.000	0.000
153	A	175	ARG	1	0.869	0.931	25.490	10.550	10.550	0.000	0.000	0.000	0.000
154	A	176	LEU	0	-0.038	-0.016	22.137	0.266	0.266	0.000	0.000	0.000	0.000
155	A	177	ILE	0	-0.002	-0.010	23.364	-0.230	-0.230	0.000	0.000	0.000	0.000
156	A	178	VAL	0	0.002	0.010	18.142	0.224	0.224	0.000	0.000	0.000	0.000
157	A	179	ALA	0	-0.007	-0.011	21.441	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	180	ALA	0	0.049	0.036	20.932	-0.051	-0.051	0.000	0.000	0.000	0.000
159	A	181	VAL	0	-0.060	-0.030	22.195	0.574	0.574	0.000	0.000	0.000	0.000
160	A	182	GLY	0	-0.007	-0.023	23.550	0.570	0.570	0.000	0.000	0.000	0.000
161	A	183	ASN	0	0.002	0.000	21.188	-0.391	-0.391	0.000	0.000	0.000	0.000
162	A	184	ASP	-1	-0.791	-0.872	24.842	-9.600	-9.600	0.000	0.000	0.000	0.000
163	A	185	GLY	0	0.010	0.016	26.240	0.292	0.292	0.000	0.000	0.000	0.000
164	A	186	ALA	0	-0.052	-0.018	27.291	0.253	0.253	0.000	0.000	0.000	0.000
165	A	187	ASP	-1	-0.796	-0.885	29.219	-9.398	-9.398	0.000	0.000	0.000	0.000
166	A	188	ILE	0	0.028	-0.007	27.220	0.344	0.344	0.000	0.000	0.000	0.000
167	A	189	ARG	1	0.741	0.844	31.707	9.465	9.465	0.000	0.000	0.000	0.000
168	A	190	LYS	1	0.928	0.965	34.661	8.751	8.751	0.000	0.000	0.000	0.000
169	A	191	LEU	0	-0.042	0.013	31.458	0.171	0.171	0.000	0.000	0.000	0.000
170	A	192	SER	0	0.020	0.015	35.900	0.109	0.109	0.000	0.000	0.000	0.000
171	A	193	ALA	0	0.021	-0.018	36.726	-0.211	-0.211	0.000	0.000	0.000	0.000
172	A	194	GLN	0	0.014	-0.002	36.686	-0.166	-0.166	0.000	0.000	0.000	0.000
173	A	195	GLN	0	0.065	0.026	34.288	-0.142	-0.142	0.000	0.000	0.000	0.000
174	A	196	ARG	1	0.860	0.952	31.974	8.203	8.203	0.000	0.000	0.000	0.000
175	A	197	ILE	0	0.007	0.021	26.951	0.196	0.196	0.000	0.000	0.000	0.000
176	A	198	TRP	0	-0.003	0.026	29.620	-0.135	-0.135	0.000	0.000	0.000	0.000
177	A	199	PRO	0	0.086	0.029	26.965	-0.072	-0.072	0.000	0.000	0.000	0.000
178	A	200	ALA	0	0.053	0.025	25.998	0.111	0.111	0.000	0.000	0.000	0.000
179	A	201	ALA	0	-0.045	-0.038	27.890	0.126	0.126	0.000	0.000	0.000	0.000
180	A	202	TYR	0	0.026	0.016	31.088	0.502	0.502	0.000	0.000	0.000	0.000
181	A	203	HIS	1	0.881	0.950	31.856	8.728	8.728	0.000	0.000	0.000	0.000
182	A	204	PRO	0	0.017	0.027	33.172	0.334	0.334	0.000	0.000	0.000	0.000
183	A	205	VAL	0	0.062	0.010	36.359	-0.058	-0.058	0.000	0.000	0.000	0.000
184	A	206	SER	0	-0.001	0.010	39.110	0.027	0.027	0.000	0.000	0.000	0.000
185	A	207	SER	0	0.012	-0.015	38.437	-0.308	-0.308	0.000	0.000	0.000	0.000
186	A	208	VAL	0	0.040	0.017	37.399	-0.214	-0.214	0.000	0.000	0.000	0.000
187	A	209	ASN	0	0.053	0.014	36.372	-0.274	-0.274	0.000	0.000	0.000	0.000
188	A	210	LYS	1	0.924	0.970	34.013	8.128	8.128	0.000	0.000	0.000	0.000
189	A	211	LYS	1	0.906	0.951	32.534	8.333	8.333	0.000	0.000	0.000	0.000
190	A	212	GLN	0	0.029	0.011	32.063	-0.125	-0.125	0.000	0.000	0.000	0.000
191	A	213	ASP	-1	-0.813	-0.886	30.188	-10.400	-10.400	0.000	0.000	0.000	0.000
192	A	214	PRO	0	0.031	0.021	27.901	-0.314	-0.314	0.000	0.000	0.000	0.000
193	A	215	VAL	0	-0.026	-0.005	26.093	-0.437	-0.437	0.000	0.000	0.000	0.000
194	A	216	ILE	0	-0.023	-0.005	20.855	0.147	0.147	0.000	0.000	0.000	0.000
195	A	217	ARG	1	0.719	0.837	22.737	10.275	10.275	0.000	0.000	0.000	0.000
196	A	218	VAL	0	0.031	0.014	17.309	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	219	ALA	0	0.005	-0.002	20.497	0.337	0.337	0.000	0.000	0.000	0.000
198	A	220	ALA	0	0.000	-0.006	17.232	-0.746	-0.746	0.000	0.000	0.000	0.000
199	A	221	LEU	0	-0.031	0.002	15.265	0.873	0.873	0.000	0.000	0.000	0.000
200	A	222	ALA	0	-0.003	-0.015	15.580	-0.669	-0.669	0.000	0.000	0.000	0.000
201	A	223	GLN	0	0.025	0.008	10.749	-0.151	-0.151	0.000	0.000	0.000	0.000
202	A	224	TYR	0	0.003	0.002	12.392	0.828	0.828	0.000	0.000	0.000	0.000
203	A	225	ARG	1	0.937	0.970	9.558	20.118	20.118	0.000	0.000	0.000	0.000
204	A	226	LYS	1	1.016	0.997	10.801	23.292	23.292	0.000	0.000	0.000	0.000
205	A	227	GLY	0	-0.012	-0.003	12.601	0.180	0.180	0.000	0.000	0.000	0.000
206	A	228	GLU	-1	-0.886	-0.935	15.151	-16.536	-16.536	0.000	0.000	0.000	0.000
207	A	229	THR	0	-0.041	-0.024	17.085	-0.133	-0.133	0.000	0.000	0.000	0.000
208	A	230	PRO	0	-0.015	0.008	16.453	0.246	0.246	0.000	0.000	0.000	0.000
209	A	231	VAL	0	0.025	0.012	18.484	0.827	0.827	0.000	0.000	0.000	0.000
210	A	232	LEU	0	0.014	-0.016	19.172	-0.719	-0.719	0.000	0.000	0.000	0.000
211	A	233	HIS	0	-0.019	-0.002	18.156	-0.058	-0.058	0.000	0.000	0.000	0.000
212	A	234	GLY	0	0.050	0.035	20.179	0.470	0.470	0.000	0.000	0.000	0.000
213	A	235	GLY	0	0.013	-0.017	23.087	-0.276	-0.276	0.000	0.000	0.000	0.000
214	A	236	GLY	0	0.026	0.009	25.755	0.004	0.004	0.000	0.000	0.000	0.000
215	A	237	ILE	0	-0.017	-0.005	25.058	0.125	0.125	0.000	0.000	0.000	0.000
216	A	238	THR	0	0.018	0.001	20.965	0.100	0.100	0.000	0.000	0.000	0.000
217	A	239	GLY	0	-0.002	0.027	21.725	-0.509	-0.509	0.000	0.000	0.000	0.000
218	A	240	SER	0	0.006	-0.031	20.960	0.055	0.055	0.000	0.000	0.000	0.000
219	A	241	ARG	1	0.734	0.853	22.902	10.452	10.452	0.000	0.000	0.000	0.000
220	A	242	PHE	0	0.003	0.006	24.623	-0.468	-0.468	0.000	0.000	0.000	0.000
221	A	243	GLY	0	0.034	0.009	26.819	0.428	0.428	0.000	0.000	0.000	0.000
222	A	244	ASN	0	-0.045	-0.029	28.964	0.027	0.027	0.000	0.000	0.000	0.000
223	A	245	ASN	0	0.001	-0.018	29.820	0.145	0.145	0.000	0.000	0.000	0.000
224	A	246	TRP	0	-0.096	-0.059	29.573	0.254	0.254	0.000	0.000	0.000	0.000
225	A	247	VAL	0	0.048	0.027	23.304	-0.170	-0.170	0.000	0.000	0.000	0.000
226	A	248	ASP	-1	-0.871	-0.908	23.640	-11.257	-11.257	0.000	0.000	0.000	0.000
227	A	249	ILE	0	0.006	0.004	17.831	-0.018	-0.018	0.000	0.000	0.000	0.000
228	A	250	ALA	0	0.021	0.027	18.771	0.187	0.187	0.000	0.000	0.000	0.000
229	A	251	ALA	0	0.036	0.008	13.708	-0.607	-0.607	0.000	0.000	0.000	0.000
230	A	252	PRO	0	0.000	-0.003	10.207	0.940	0.940	0.000	0.000	0.000	0.000
231	A	253	GLY	0	0.050	0.020	12.617	-0.201	-0.201	0.000	0.000	0.000	0.000
232	A	254	GLN	0	0.004	-0.006	13.330	0.706	0.706	0.000	0.000	0.000	0.000
233	A	255	ASN	0	-0.056	-0.025	11.328	-0.856	-0.856	0.000	0.000	0.000	0.000
234	A	256	ILE	0	0.008	0.010	9.580	-2.010	-2.010	0.000	0.000	0.000	0.000
235	A	257	THR	0	-0.013	-0.002	8.246	0.957	0.957	0.000	0.000	0.000	0.000
236	A	258	PHE	0	-0.003	-0.004	9.252	-1.238	-1.238	0.000	0.000	0.000	0.000
237	A	259	LEU	0	0.027	0.002	11.485	0.405	0.405	0.000	0.000	0.000	0.000
238	A	260	ARG	1	0.794	0.905	13.363	14.688	14.688	0.000	0.000	0.000	0.000
239	A	261	PRO	0	0.008	-0.003	17.145	-0.385	-0.385	0.000	0.000	0.000	0.000
240	A	262	ASP	-1	-0.831	-0.919	19.642	-13.690	-13.690	0.000	0.000	0.000	0.000
241	A	263	ALA	0	0.000	-0.006	16.719	0.077	0.077	0.000	0.000	0.000	0.000
242	A	264	LYS	1	0.923	0.992	15.566	12.943	12.943	0.000	0.000	0.000	0.000
243	A	265	THR	0	0.006	-0.015	10.843	0.256	0.256	0.000	0.000	0.000	0.000
244	A	266	GLY	0	-0.031	-0.013	13.791	1.187	1.187	0.000	0.000	0.000	0.000
245	A	267	THR	0	-0.008	-0.009	12.965	-1.627	-1.627	0.000	0.000	0.000	0.000
246	A	268	GLY	0	-0.003	0.013	13.926	1.206	1.206	0.000	0.000	0.000	0.000
247	A	269	SER	0	-0.026	-0.023	14.642	-1.147	-1.147	0.000	0.000	0.000	0.000
248	A	270	GLY	0	0.051	0.027	16.926	0.857	0.857	0.000	0.000	0.000	0.000
249	A	271	THR	0	-0.019	-0.032	17.149	-0.709	-0.709	0.000	0.000	0.000	0.000
250	A	272	SER	0	-0.011	0.011	18.459	-0.051	-0.051	0.000	0.000	0.000	0.000
251	A	273	GLU	-1	-0.811	-0.921	13.232	-16.732	-16.732	0.000	0.000	0.000	0.000
252	A	274	ALA	0	0.013	0.011	13.572	-1.043	-1.043	0.000	0.000	0.000	0.000
253	A	275	THR	0	-0.033	-0.041	14.894	-0.268	-0.268	0.000	0.000	0.000	0.000
254	A	276	ALA	0	0.006	0.018	13.508	-0.165	-0.165	0.000	0.000	0.000	0.000
255	A	277	ILE	0	0.008	0.004	9.555	-0.866	-0.866	0.000	0.000	0.000	0.000
256	A	278	VAL	0	-0.004	-0.005	11.980	-0.754	-0.754	0.000	0.000	0.000	0.000
257	A	279	SER	0	-0.007	-0.033	14.815	0.349	0.349	0.000	0.000	0.000	0.000
258	A	280	GLY	0	0.027	0.020	11.056	0.236	0.236	0.000	0.000	0.000	0.000
259	A	281	VAL	0	-0.009	-0.004	10.732	-0.650	-0.650	0.000	0.000	0.000	0.000
260	A	282	LEU	0	-0.001	-0.018	12.658	0.512	0.512	0.000	0.000	0.000	0.000
261	A	283	ALA	0	-0.002	0.006	13.276	0.682	0.682	0.000	0.000	0.000	0.000
262	A	284	ALA	0	0.045	0.039	10.956	0.521	0.521	0.000	0.000	0.000	0.000
263	A	285	MET	0	-0.036	0.007	12.926	0.542	0.542	0.000	0.000	0.000	0.000
264	A	286	THR	0	-0.083	-0.062	16.086	0.935	0.935	0.000	0.000	0.000	0.000
265	A	287	SER	0	-0.005	-0.018	14.606	0.687	0.687	0.000	0.000	0.000	0.000
266	A	288	CYS	0	-0.005	0.013	16.001	0.539	0.539	0.000	0.000	0.000	0.000
267	A	289	ASN	0	0.018	-0.002	18.510	0.948	0.948	0.000	0.000	0.000	0.000
268	A	290	PRO	0	0.074	0.057	20.987	0.212	0.212	0.000	0.000	0.000	0.000
269	A	291	ARG	1	0.907	0.940	22.505	11.501	11.501	0.000	0.000	0.000	0.000
270	A	292	ALA	0	-0.002	0.032	23.798	0.479	0.479	0.000	0.000	0.000	0.000
271	A	293	THR	0	0.009	0.007	25.740	0.014	0.014	0.000	0.000	0.000	0.000
272	A	294	ALA	0	0.042	0.016	25.463	-0.452	-0.452	0.000	0.000	0.000	0.000
273	A	295	THR	0	-0.018	-0.033	25.641	-0.259	-0.259	0.000	0.000	0.000	0.000
274	A	296	GLU	-1	-0.979	-0.994	24.774	-12.224	-12.224	0.000	0.000	0.000	0.000
275	A	297	LEU	0	0.044	0.028	19.858	-0.347	-0.347	0.000	0.000	0.000	0.000
276	A	298	LYS	1	0.880	0.943	21.670	10.781	10.781	0.000	0.000	0.000	0.000
277	A	299	ARG	1	0.944	0.980	23.162	10.953	10.953	0.000	0.000	0.000	0.000
278	A	300	THR	0	0.017	0.019	19.704	-0.028	-0.028	0.000	0.000	0.000	0.000
279	A	301	LEU	0	0.016	0.008	16.634	-0.443	-0.443	0.000	0.000	0.000	0.000
280	A	302	LEU	0	-0.063	-0.036	19.779	-0.211	-0.211	0.000	0.000	0.000	0.000
281	A	303	GLU	-1	-0.927	-0.994	22.448	-11.580	-11.580	0.000	0.000	0.000	0.000
282	A	304	SER	0	-0.116	-0.058	18.487	-0.225	-0.225	0.000	0.000	0.000	0.000
283	A	305	ALA	0	-0.003	0.009	18.495	-0.554	-0.554	0.000	0.000	0.000	0.000
284	A	306	ASP	-1	-0.835	-0.913	17.047	-16.366	-16.366	0.000	0.000	0.000	0.000
285	A	307	LYS	1	0.848	0.929	19.976	13.245	13.245	0.000	0.000	0.000	0.000
286	A	308	TYR	0	0.042	0.016	17.733	0.250	0.250	0.000	0.000	0.000	0.000
287	A	309	PRO	0	0.045	0.013	24.006	0.209	0.209	0.000	0.000	0.000	0.000
288	A	310	SER	0	-0.006	-0.011	24.377	0.222	0.222	0.000	0.000	0.000	0.000
289	A	311	LEU	0	0.013	0.008	20.897	0.158	0.158	0.000	0.000	0.000	0.000
290	A	312	VAL	0	0.028	0.021	25.466	0.010	0.010	0.000	0.000	0.000	0.000
291	A	313	ASP	-1	-0.816	-0.889	28.292	-9.276	-9.276	0.000	0.000	0.000	0.000
292	A	314	LYN	0	0.022	0.021	24.010	-0.045	-0.045	0.000	0.000	0.000	0.000
293	A	315	VAL	0	0.019	0.012	22.277	-0.094	-0.094	0.000	0.000	0.000	0.000
294	A	316	THR	0	0.019	0.006	25.588	0.345	0.345	0.000	0.000	0.000	0.000
295	A	317	GLU	-1	-0.948	-0.986	25.696	-10.903	-10.903	0.000	0.000	0.000	0.000
296	A	318	GLY	0	0.002	0.007	24.638	-0.175	-0.175	0.000	0.000	0.000	0.000
297	A	319	ARG	1	0.851	0.936	21.392	11.528	11.528	0.000	0.000	0.000	0.000
298	A	320	VAL	0	0.013	0.004	15.976	-0.026	-0.026	0.000	0.000	0.000	0.000
299	A	321	LEU	0	-0.011	-0.014	12.248	0.044	0.044	0.000	0.000	0.000	0.000
300	A	322	ASN	0	-0.005	0.008	13.887	-2.082	-2.082	0.000	0.000	0.000	0.000
301	A	323	ALA	0	0.019	-0.005	10.080	0.929	0.929	0.000	0.000	0.000	0.000
302	A	324	GLU	-1	-0.930	-0.945	11.502	-22.108	-22.108	0.000	0.000	0.000	0.000
303	A	325	LYS	1	0.899	0.948	12.512	16.036	16.036	0.000	0.000	0.000	0.000
304	A	326	ALA	0	0.011	-0.006	14.931	0.874	0.874	0.000	0.000	0.000	0.000
305	A	327	ILE	0	0.016	-0.002	10.829	0.886	0.886	0.000	0.000	0.000	0.000
306	A	328	SER	0	0.055	0.030	14.775	1.339	1.339	0.000	0.000	0.000	0.000
307	A	329	MET	0	-0.057	0.010	16.491	0.842	0.842	0.000	0.000	0.000	0.000
308	A	330	PHE	0	0.013	0.005	18.149	0.762	0.762	0.000	0.000	0.000	0.000
309	A	332	LYS	1	0.800	0.886	18.359	16.124	16.124	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:LYS)