FMO DATABASE

FMODB ID: JLKV9

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	OptHSide
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	-4533574.164312
FMO2-HF: Nuclear repulsion	4417826.720646
FMO2-HF: Total energy	-115747.443666
FMO2-MP2: Total energy	-116087.421925

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.
-98.068	-93.624	23.143	-11.871	-15.716	-0.122

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 : 0.908 / q_NPA : 0.945

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	0.007	0.000	3.771	-7.164	-4.695	-0.008	-1.493	-0.968	0.006
4	A	26	TYR	0	0.050	0.009	6.019	-0.053	-0.053	0.000	0.000	0.000	0.000
5	A	27	PHE	0	0.004	0.001	2.542	-2.169	0.110	4.502	-1.785	-4.996	-0.021
6	A	28	ASP	-1	-0.862	-0.925	4.499	-51.035	-50.786	-0.001	-0.023	-0.225	0.000
7	A	29	ALA	0	-0.085	-0.035	6.552	4.144	4.144	0.000	0.000	0.000	0.000
8	A	30	ILE	0	-0.023	-0.011	8.220	3.017	3.017	0.000	0.000	0.000	0.000
9	A	31	GLY	0	0.047	0.021	8.339	2.106	2.106	0.000	0.000	0.000	0.000
10	A	32	LEU	0	-0.040	-0.010	5.111	2.531	2.531	0.000	0.000	0.000	0.000
11	A	33	THR	0	0.022	0.004	3.790	-12.749	-12.363	0.000	-0.145	-0.241	-0.001
12	A	34	GLU	-1	-0.790	-0.905	1.661	-110.522	-115.080	15.353	-6.708	-4.087	-0.083
13	A	35	THR	0	-0.004	-0.005	5.188	6.206	6.233	-0.001	-0.001	-0.026	0.000
14	A	36	THR	0	-0.008	0.010	7.708	3.478	3.478	0.000	0.000	0.000	0.000
15	A	37	MET	0	0.005	-0.002	5.068	3.743	3.743	0.000	0.000	0.000	0.000
16	A	38	SER	0	-0.101	-0.042	7.979	3.341	3.341	0.000	0.000	0.000	0.000
17	A	39	LEU	0	-0.013	-0.001	10.402	2.255	2.255	0.000	0.000	0.000	0.000
18	A	40	THR	0	-0.060	-0.039	10.589	1.398	1.398	0.000	0.000	0.000	0.000
19	A	41	ASP	-1	-0.755	-0.856	13.057	-16.480	-16.480	0.000	0.000	0.000	0.000
20	A	42	LYS	1	0.832	0.902	11.118	23.411	23.411	0.000	0.000	0.000	0.000
21	A	43	ASN	0	-0.081	-0.049	14.454	0.460	0.460	0.000	0.000	0.000	0.000
22	A	44	THR	0	-0.037	-0.014	17.621	1.294	1.294	0.000	0.000	0.000	0.000
23	A	45	PRO	0	-0.026	-0.016	17.687	-0.862	-0.862	0.000	0.000	0.000	0.000
24	A	46	VAL	0	-0.003	0.009	16.288	0.413	0.413	0.000	0.000	0.000	0.000
25	A	47	VAL	0	-0.043	0.002	17.197	-0.669	-0.669	0.000	0.000	0.000	0.000
26	A	48	VAL	0	-0.007	-0.004	15.427	0.413	0.413	0.000	0.000	0.000	0.000
27	A	49	SER	0	-0.021	-0.034	18.561	0.235	0.235	0.000	0.000	0.000	0.000
28	A	50	VAL	0	-0.010	-0.011	17.735	-0.417	-0.417	0.000	0.000	0.000	0.000
29	A	51	VAL	0	-0.018	0.003	20.900	0.517	0.517	0.000	0.000	0.000	0.000
30	A	52	ASP	-1	-0.796	-0.897	20.544	-13.570	-13.570	0.000	0.000	0.000	0.000
31	A	53	SER	0	-0.027	-0.040	23.069	0.317	0.317	0.000	0.000	0.000	0.000
32	A	54	GLY	0	0.036	0.021	23.596	0.350	0.350	0.000	0.000	0.000	0.000
33	A	55	VAL	0	-0.062	-0.026	18.409	-0.357	-0.357	0.000	0.000	0.000	0.000
34	A	56	ALA	0	-0.012	-0.003	19.911	0.501	0.501	0.000	0.000	0.000	0.000
35	A	57	PHE	0	0.005	-0.006	18.145	-0.687	-0.687	0.000	0.000	0.000	0.000
36	A	58	ILE	0	0.017	0.020	16.913	0.331	0.331	0.000	0.000	0.000	0.000
37	A	59	GLY	0	0.068	0.025	15.091	-0.799	-0.799	0.000	0.000	0.000	0.000
38	A	60	GLY	0	0.046	0.042	11.593	0.241	0.241	0.000	0.000	0.000	0.000
39	A	61	LEU	0	-0.048	-0.026	12.444	-0.785	-0.785	0.000	0.000	0.000	0.000
40	A	62	SER	0	-0.049	-0.044	14.880	1.132	1.132	0.000	0.000	0.000	0.000
41	A	63	ASP	-1	-0.911	-0.944	15.662	-16.023	-16.023	0.000	0.000	0.000	0.000
42	A	64	SER	0	-0.026	-0.027	14.388	-0.624	-0.624	0.000	0.000	0.000	0.000
43	A	65	GLU	-1	-0.812	-0.875	16.586	-11.897	-11.897	0.000	0.000	0.000	0.000
44	A	66	PHE	0	-0.019	0.002	20.217	0.051	0.051	0.000	0.000	0.000	0.000
45	A	67	ALA	0	0.010	0.002	22.140	0.579	0.579	0.000	0.000	0.000	0.000
46	A	68	LYS	1	0.795	0.871	23.692	10.860	10.860	0.000	0.000	0.000	0.000
47	A	69	PHE	0	0.007	0.005	26.027	0.482	0.482	0.000	0.000	0.000	0.000
48	A	70	SER	0	-0.020	-0.009	28.416	-0.174	-0.174	0.000	0.000	0.000	0.000
49	A	71	PHE	0	0.024	0.001	29.334	0.187	0.187	0.000	0.000	0.000	0.000
50	A	72	THR	0	-0.039	-0.040	30.596	0.002	0.002	0.000	0.000	0.000	0.000
51	A	73	GLN	0	-0.055	-0.044	33.515	0.254	0.254	0.000	0.000	0.000	0.000
52	A	74	ASP	-1	-0.791	-0.860	32.904	-8.907	-8.907	0.000	0.000	0.000	0.000
53	A	75	GLY	0	0.008	0.016	35.259	0.070	0.070	0.000	0.000	0.000	0.000
54	A	76	SER	0	-0.010	-0.002	30.845	-0.191	-0.191	0.000	0.000	0.000	0.000
55	A	77	PRO	0	0.001	-0.002	27.609	-0.104	-0.104	0.000	0.000	0.000	0.000
56	A	78	PHE	0	0.001	-0.002	25.724	-0.476	-0.476	0.000	0.000	0.000	0.000
57	A	79	PRO	0	0.014	0.031	22.787	0.378	0.378	0.000	0.000	0.000	0.000
58	A	80	VAL	0	0.006	-0.007	25.940	0.201	0.201	0.000	0.000	0.000	0.000
59	A	81	LYS	1	0.930	0.950	26.181	10.305	10.305	0.000	0.000	0.000	0.000
60	A	82	LYS	1	0.816	0.905	28.988	8.613	8.613	0.000	0.000	0.000	0.000
61	A	83	SER	0	0.029	0.003	28.048	0.052	0.052	0.000	0.000	0.000	0.000
62	A	84	GLU	-1	-0.745	-0.860	23.400	-11.868	-11.868	0.000	0.000	0.000	0.000
63	A	85	ALA	0	0.005	-0.002	22.856	-0.412	-0.412	0.000	0.000	0.000	0.000
64	A	86	LEU	0	0.021	-0.013	22.637	-0.373	-0.373	0.000	0.000	0.000	0.000
65	A	87	TYR	0	-0.013	0.030	23.846	-0.131	-0.131	0.000	0.000	0.000	0.000
66	A	88	ILE	0	0.001	-0.025	19.043	-0.293	-0.293	0.000	0.000	0.000	0.000
67	A	89	HIS	0	-0.046	-0.021	18.738	-0.878	-0.878	0.000	0.000	0.000	0.000
68	A	90	GLY	0	0.073	0.038	18.388	-0.681	-0.681	0.000	0.000	0.000	0.000
69	A	91	THR	0	0.051	0.008	16.212	-0.539	-0.539	0.000	0.000	0.000	0.000
70	A	92	ALA	0	0.017	0.026	14.477	-1.073	-1.073	0.000	0.000	0.000	0.000
71	A	93	MET	0	-0.023	0.017	13.410	-1.657	-1.657	0.000	0.000	0.000	0.000
72	A	94	ALA	0	0.052	0.017	13.831	-1.083	-1.083	0.000	0.000	0.000	0.000
73	A	95	SER	0	-0.041	-0.030	11.185	-1.377	-1.377	0.000	0.000	0.000	0.000
74	A	96	LEU	0	0.003	-0.005	9.048	-1.943	-1.943	0.000	0.000	0.000	0.000
75	A	97	ILE	0	-0.032	-0.008	9.410	-2.139	-2.139	0.000	0.000	0.000	0.000
76	A	98	ALA	0	0.000	-0.013	10.306	-1.567	-1.567	0.000	0.000	0.000	0.000
77	A	99	SER	0	-0.054	-0.021	8.800	1.099	1.099	0.000	0.000	0.000	0.000
78	A	100	ARG	1	0.873	0.914	7.916	17.147	17.147	0.000	0.000	0.000	0.000
79	A	101	TYR	0	0.007	0.005	7.934	-1.519	-1.519	0.000	0.000	0.000	0.000
80	A	102	GLY	0	-0.004	0.011	8.175	1.959	1.959	0.000	0.000	0.000	0.000
81	A	103	ILE	0	-0.040	-0.019	6.823	-1.965	-1.965	0.000	0.000	0.000	0.000
82	A	104	TYR	0	0.021	0.012	2.733	-6.180	-2.632	3.299	-1.701	-5.146	-0.023
83	A	105	GLY	0	0.031	0.023	4.600	-0.061	-0.017	-0.001	-0.015	-0.027	0.000
84	A	106	VAL	0	-0.047	-0.027	5.604	-4.273	-4.273	0.000	0.000	0.000	0.000
85	A	107	TYR	0	0.018	-0.006	7.222	-2.770	-2.770	0.000	0.000	0.000	0.000
86	A	108	PRO	0	0.020	0.018	6.036	2.719	2.719	0.000	0.000	0.000	0.000
87	A	109	HIS	0	0.021	0.016	8.980	1.091	1.091	0.000	0.000	0.000	0.000
88	A	110	ALA	0	-0.017	0.015	11.975	1.530	1.530	0.000	0.000	0.000	0.000
89	A	111	LEU	0	-0.003	0.004	14.043	-0.326	-0.326	0.000	0.000	0.000	0.000
90	A	112	ILE	0	-0.016	-0.020	14.834	-0.121	-0.121	0.000	0.000	0.000	0.000
91	A	113	SER	0	-0.015	-0.014	18.365	0.644	0.644	0.000	0.000	0.000	0.000
92	A	114	SER	0	-0.019	0.000	22.004	0.049	0.049	0.000	0.000	0.000	0.000
93	A	115	ARG	1	0.824	0.867	23.112	11.418	11.418	0.000	0.000	0.000	0.000
94	A	116	ARG	1	0.804	0.886	25.977	9.667	9.667	0.000	0.000	0.000	0.000
95	A	117	VAL	0	0.004	-0.007	26.859	0.427	0.427	0.000	0.000	0.000	0.000
96	A	118	ILE	0	-0.039	0.015	25.416	0.413	0.413	0.000	0.000	0.000	0.000
97	A	119	PRO	0	0.027	-0.001	28.030	-0.292	-0.292	0.000	0.000	0.000	0.000
98	A	120	ASP	-1	-0.776	-0.890	30.705	-8.568	-8.568	0.000	0.000	0.000	0.000
99	A	121	GLY	0	0.045	0.039	33.326	0.046	0.046	0.000	0.000	0.000	0.000
100	A	122	VAL	0	0.018	0.012	33.811	0.270	0.270	0.000	0.000	0.000	0.000
101	A	123	GLN	0	-0.026	-0.030	35.852	-0.049	-0.049	0.000	0.000	0.000	0.000
102	A	124	ASP	-1	-0.856	-0.935	35.400	-8.080	-8.080	0.000	0.000	0.000	0.000
103	A	125	SER	0	-0.010	0.006	31.859	-0.114	-0.114	0.000	0.000	0.000	0.000
104	A	126	TRP	0	0.035	0.000	25.352	-0.178	-0.178	0.000	0.000	0.000	0.000
105	A	127	ILE	0	0.009	0.002	30.685	-0.205	-0.205	0.000	0.000	0.000	0.000
106	A	128	ARG	1	0.867	0.926	33.383	8.130	8.130	0.000	0.000	0.000	0.000
107	A	129	ALA	0	0.001	0.006	28.662	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	130	ILE	0	-0.006	-0.012	28.335	-0.168	-0.168	0.000	0.000	0.000	0.000
109	A	131	GLU	-1	-0.831	-0.920	30.406	-8.369	-8.369	0.000	0.000	0.000	0.000
110	A	132	SER	0	-0.028	0.012	31.514	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	133	ILE	0	-0.009	-0.004	26.057	0.031	0.031	0.000	0.000	0.000	0.000
112	A	134	MET	0	-0.082	-0.038	29.948	0.097	0.097	0.000	0.000	0.000	0.000
113	A	135	SER	0	-0.044	-0.019	32.400	0.134	0.134	0.000	0.000	0.000	0.000
114	A	136	ASN	0	0.003	0.009	30.207	0.401	0.401	0.000	0.000	0.000	0.000
115	A	137	VAL	0	0.008	-0.007	31.843	-0.245	-0.245	0.000	0.000	0.000	0.000
116	A	138	PHE	0	-0.036	-0.022	32.383	0.029	0.029	0.000	0.000	0.000	0.000
117	A	139	LEU	0	-0.068	-0.002	26.157	-0.214	-0.214	0.000	0.000	0.000	0.000
118	A	140	ALA	0	0.030	0.017	26.001	0.215	0.215	0.000	0.000	0.000	0.000
119	A	141	PRO	0	-0.013	-0.025	25.582	-0.261	-0.261	0.000	0.000	0.000	0.000
120	A	142	GLY	0	0.031	0.005	21.959	-0.288	-0.288	0.000	0.000	0.000	0.000
121	A	143	GLU	-1	-0.846	-0.916	21.115	-12.598	-12.598	0.000	0.000	0.000	0.000
122	A	144	GLU	-1	-0.721	-0.807	21.957	-11.183	-11.183	0.000	0.000	0.000	0.000
123	A	145	LYS	1	0.811	0.922	22.095	12.759	12.759	0.000	0.000	0.000	0.000
124	A	146	ILE	0	0.003	0.007	17.892	0.310	0.310	0.000	0.000	0.000	0.000
125	A	147	ILE	0	0.016	0.000	20.724	-0.179	-0.179	0.000	0.000	0.000	0.000
126	A	148	ASN	0	0.029	0.025	17.772	-0.522	-0.522	0.000	0.000	0.000	0.000
127	A	149	ILE	0	-0.011	-0.017	20.574	0.462	0.462	0.000	0.000	0.000	0.000
128	A	150	SER	0	-0.008	0.008	17.719	0.066	0.066	0.000	0.000	0.000	0.000
129	A	151	GLY	0	0.035	0.002	20.784	0.093	0.093	0.000	0.000	0.000	0.000
130	A	152	GLY	0	0.007	0.004	24.215	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	153	GLN	0	-0.037	0.003	27.668	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	154	LYS	1	0.941	0.965	30.318	9.580	9.580	0.000	0.000	0.000	0.000
133	A	155	GLY	0	0.001	0.011	33.529	0.087	0.087	0.000	0.000	0.000	0.000
134	A	156	VAL	0	0.034	0.033	34.913	0.154	0.154	0.000	0.000	0.000	0.000
135	A	157	ALA	0	0.052	0.032	37.891	0.043	0.043	0.000	0.000	0.000	0.000
136	A	158	SER	0	0.009	-0.022	41.561	0.063	0.063	0.000	0.000	0.000	0.000
137	A	159	ALA	0	-0.034	0.007	37.470	-0.093	-0.093	0.000	0.000	0.000	0.000
138	A	160	SER	0	0.015	-0.003	38.615	-0.122	-0.122	0.000	0.000	0.000	0.000
139	A	161	VAL	0	0.043	0.027	38.074	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	162	TRP	0	0.055	0.011	29.820	-0.175	-0.175	0.000	0.000	0.000	0.000
141	A	163	THR	0	-0.039	-0.031	35.396	-0.215	-0.215	0.000	0.000	0.000	0.000
142	A	164	GLU	-1	-0.868	-0.919	37.367	-8.006	-8.006	0.000	0.000	0.000	0.000
143	A	165	LEU	0	0.030	0.023	32.148	-0.060	-0.060	0.000	0.000	0.000	0.000
144	A	166	LEU	0	0.003	-0.005	30.355	-0.178	-0.178	0.000	0.000	0.000	0.000
145	A	167	SER	0	-0.046	-0.012	33.395	-0.079	-0.079	0.000	0.000	0.000	0.000
146	A	168	ARG	1	0.865	0.918	35.998	8.328	8.328	0.000	0.000	0.000	0.000
147	A	169	MET	0	0.017	0.003	29.353	-0.122	-0.122	0.000	0.000	0.000	0.000
148	A	170	GLY	0	0.005	-0.002	31.804	-0.192	-0.192	0.000	0.000	0.000	0.000
149	A	171	ARG	1	0.849	0.924	32.843	8.063	8.063	0.000	0.000	0.000	0.000
150	A	172	ASN	0	-0.010	0.003	32.903	0.270	0.270	0.000	0.000	0.000	0.000
151	A	173	ASN	0	0.018	0.036	30.208	-0.434	-0.434	0.000	0.000	0.000	0.000
152	A	174	ASP	-1	-0.809	-0.912	28.833	-10.584	-10.584	0.000	0.000	0.000	0.000
153	A	175	ARG	1	0.848	0.931	25.816	10.543	10.543	0.000	0.000	0.000	0.000
154	A	176	LEU	0	-0.039	-0.017	22.294	0.247	0.247	0.000	0.000	0.000	0.000
155	A	177	ILE	0	-0.011	-0.008	23.740	-0.192	-0.192	0.000	0.000	0.000	0.000
156	A	178	VAL	0	0.010	0.009	18.341	0.174	0.174	0.000	0.000	0.000	0.000
157	A	179	ALA	0	-0.007	-0.010	21.695	0.020	0.020	0.000	0.000	0.000	0.000
158	A	180	ALA	0	0.045	0.034	21.105	-0.096	-0.096	0.000	0.000	0.000	0.000
159	A	181	VAL	0	-0.054	-0.035	22.356	0.611	0.611	0.000	0.000	0.000	0.000
160	A	182	GLY	0	-0.021	-0.012	23.715	0.578	0.578	0.000	0.000	0.000	0.000
161	A	183	ASN	0	0.005	0.003	21.309	-0.460	-0.460	0.000	0.000	0.000	0.000
162	A	184	ASP	-1	-0.782	-0.860	25.019	-9.639	-9.639	0.000	0.000	0.000	0.000
163	A	185	GLY	0	0.003	0.013	26.412	0.289	0.289	0.000	0.000	0.000	0.000
164	A	186	ALA	0	-0.038	-0.009	27.461	0.236	0.236	0.000	0.000	0.000	0.000
165	A	187	ASP	-1	-0.762	-0.861	29.384	-9.603	-9.603	0.000	0.000	0.000	0.000
166	A	188	ILE	0	0.037	0.001	27.327	0.380	0.380	0.000	0.000	0.000	0.000
167	A	189	ARG	1	0.721	0.811	31.868	9.717	9.717	0.000	0.000	0.000	0.000
168	A	190	LYS	1	0.873	0.929	34.564	8.979	8.979	0.000	0.000	0.000	0.000
169	A	191	LEU	0	-0.040	0.019	31.640	0.186	0.186	0.000	0.000	0.000	0.000
170	A	192	SER	0	0.012	-0.010	36.068	0.117	0.117	0.000	0.000	0.000	0.000
171	A	193	ALA	0	0.012	-0.023	36.894	-0.215	-0.215	0.000	0.000	0.000	0.000
172	A	194	GLN	0	0.022	0.000	36.853	-0.211	-0.211	0.000	0.000	0.000	0.000
173	A	195	GLN	0	0.076	0.052	34.494	-0.085	-0.085	0.000	0.000	0.000	0.000
174	A	196	ARG	1	0.839	0.937	32.145	8.302	8.302	0.000	0.000	0.000	0.000
175	A	197	ILE	0	0.013	0.012	27.051	0.221	0.221	0.000	0.000	0.000	0.000
176	A	198	TRP	0	-0.005	0.022	29.781	-0.149	-0.149	0.000	0.000	0.000	0.000
177	A	199	PRO	0	0.076	0.026	27.192	-0.071	-0.071	0.000	0.000	0.000	0.000
178	A	200	ALA	0	0.052	0.024	26.131	0.101	0.101	0.000	0.000	0.000	0.000
179	A	201	ALA	0	-0.047	-0.037	28.041	0.104	0.104	0.000	0.000	0.000	0.000
180	A	202	TYR	0	0.030	0.017	31.194	0.516	0.516	0.000	0.000	0.000	0.000
181	A	203	HIS	1	0.895	0.956	31.994	8.885	8.885	0.000	0.000	0.000	0.000
182	A	204	PRO	0	0.010	0.026	33.315	0.337	0.337	0.000	0.000	0.000	0.000
183	A	205	VAL	0	0.087	0.023	36.436	-0.071	-0.071	0.000	0.000	0.000	0.000
184	A	206	SER	0	0.031	0.023	39.196	0.012	0.012	0.000	0.000	0.000	0.000
185	A	207	SER	0	0.028	-0.003	38.267	-0.314	-0.314	0.000	0.000	0.000	0.000
186	A	208	VAL	0	0.042	0.019	37.253	-0.223	-0.223	0.000	0.000	0.000	0.000
187	A	209	ASN	0	0.029	0.000	36.288	-0.297	-0.297	0.000	0.000	0.000	0.000
188	A	210	LYS	1	0.859	0.933	33.843	8.160	8.160	0.000	0.000	0.000	0.000
189	A	211	LYS	1	0.925	0.963	32.378	8.530	8.530	0.000	0.000	0.000	0.000
190	A	212	GLN	0	0.026	0.013	31.942	-0.063	-0.063	0.000	0.000	0.000	0.000
191	A	213	ASP	-1	-0.798	-0.884	29.604	-10.694	-10.694	0.000	0.000	0.000	0.000
192	A	214	PRO	0	0.034	0.031	27.923	-0.339	-0.339	0.000	0.000	0.000	0.000
193	A	215	VAL	0	-0.029	-0.006	26.232	-0.422	-0.422	0.000	0.000	0.000	0.000
194	A	216	ILE	0	-0.012	0.003	20.773	0.108	0.108	0.000	0.000	0.000	0.000
195	A	217	ARG	1	0.738	0.853	22.870	10.531	10.531	0.000	0.000	0.000	0.000
196	A	218	VAL	0	0.036	0.014	17.468	-0.067	-0.067	0.000	0.000	0.000	0.000
197	A	219	ALA	0	0.001	-0.004	20.655	0.396	0.396	0.000	0.000	0.000	0.000
198	A	220	ALA	0	0.004	-0.006	17.389	-0.809	-0.809	0.000	0.000	0.000	0.000
199	A	221	LEU	0	-0.031	0.003	15.318	0.921	0.921	0.000	0.000	0.000	0.000
200	A	222	ALA	0	-0.006	-0.022	15.737	-0.631	-0.631	0.000	0.000	0.000	0.000
201	A	223	GLN	0	0.011	-0.008	11.262	-0.707	-0.707	0.000	0.000	0.000	0.000
202	A	224	TYR	0	-0.005	0.002	12.341	0.912	0.912	0.000	0.000	0.000	0.000
203	A	225	ARG	1	0.924	0.960	9.480	21.297	21.297	0.000	0.000	0.000	0.000
204	A	226	LYS	1	0.907	0.940	10.768	27.275	27.275	0.000	0.000	0.000	0.000
205	A	227	GLY	0	-0.004	0.003	12.579	0.222	0.222	0.000	0.000	0.000	0.000
206	A	228	GLU	-1	-0.872	-0.926	14.982	-17.807	-17.807	0.000	0.000	0.000	0.000
207	A	229	THR	0	-0.046	-0.028	17.054	-0.122	-0.122	0.000	0.000	0.000	0.000
208	A	230	PRO	0	-0.004	0.011	16.355	0.346	0.346	0.000	0.000	0.000	0.000
209	A	231	VAL	0	0.030	0.013	18.449	0.904	0.904	0.000	0.000	0.000	0.000
210	A	232	LEU	0	0.009	-0.008	19.309	-0.733	-0.733	0.000	0.000	0.000	0.000
211	A	233	HIS	0	0.002	0.012	18.313	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	234	GLY	0	0.054	0.038	20.339	0.498	0.498	0.000	0.000	0.000	0.000
213	A	235	GLY	0	0.014	-0.016	23.253	-0.264	-0.264	0.000	0.000	0.000	0.000
214	A	236	GLY	0	0.024	0.008	25.924	0.001	0.001	0.000	0.000	0.000	0.000
215	A	237	ILE	0	-0.024	-0.010	25.242	0.136	0.136	0.000	0.000	0.000	0.000
216	A	238	THR	0	0.020	-0.004	21.054	0.115	0.115	0.000	0.000	0.000	0.000
217	A	239	GLY	0	-0.010	0.026	21.902	-0.526	-0.526	0.000	0.000	0.000	0.000
218	A	240	SER	0	0.015	-0.021	21.180	0.063	0.063	0.000	0.000	0.000	0.000
219	A	241	ARG	1	0.725	0.845	23.071	10.537	10.537	0.000	0.000	0.000	0.000
220	A	242	PHE	0	0.008	0.002	24.784	-0.496	-0.496	0.000	0.000	0.000	0.000
221	A	243	GLY	0	0.032	0.008	26.974	0.464	0.464	0.000	0.000	0.000	0.000
222	A	244	ASN	0	-0.041	-0.019	29.105	0.041	0.041	0.000	0.000	0.000	0.000
223	A	245	ASN	0	-0.013	-0.026	29.933	0.230	0.230	0.000	0.000	0.000	0.000
224	A	246	TRP	0	-0.084	-0.049	29.715	0.271	0.271	0.000	0.000	0.000	0.000
225	A	247	VAL	0	0.047	0.033	23.461	-0.159	-0.159	0.000	0.000	0.000	0.000
226	A	248	ASP	-1	-0.860	-0.894	23.734	-11.576	-11.576	0.000	0.000	0.000	0.000
227	A	249	ILE	0	0.019	0.010	18.127	-0.066	-0.066	0.000	0.000	0.000	0.000
228	A	250	ALA	0	0.026	0.029	18.904	0.256	0.256	0.000	0.000	0.000	0.000
229	A	251	ALA	0	0.035	0.010	13.911	-0.739	-0.739	0.000	0.000	0.000	0.000
230	A	252	PRO	0	0.009	0.000	10.327	1.092	1.092	0.000	0.000	0.000	0.000
231	A	253	GLY	0	0.045	0.019	12.770	-0.082	-0.082	0.000	0.000	0.000	0.000
232	A	254	GLN	0	-0.006	-0.011	13.499	0.775	0.775	0.000	0.000	0.000	0.000
233	A	255	ASN	0	-0.047	-0.021	11.344	-0.787	-0.787	0.000	0.000	0.000	0.000
234	A	256	ILE	0	0.012	0.012	9.708	-1.970	-1.970	0.000	0.000	0.000	0.000
235	A	257	THR	0	-0.001	0.003	8.389	0.938	0.938	0.000	0.000	0.000	0.000
236	A	258	PHE	0	-0.009	-0.009	9.358	-1.060	-1.060	0.000	0.000	0.000	0.000
237	A	259	LEU	0	0.026	0.004	11.589	0.453	0.453	0.000	0.000	0.000	0.000
238	A	260	ARG	1	0.725	0.832	13.458	13.899	13.899	0.000	0.000	0.000	0.000
239	A	261	PRO	0	0.015	-0.001	17.243	-0.282	-0.282	0.000	0.000	0.000	0.000
240	A	262	ASP	-1	-0.818	-0.889	19.890	-12.975	-12.975	0.000	0.000	0.000	0.000
241	A	263	ALA	0	-0.006	-0.003	16.799	0.107	0.107	0.000	0.000	0.000	0.000
242	A	264	LYS	1	0.940	0.998	15.663	12.500	12.500	0.000	0.000	0.000	0.000
243	A	265	THR	0	0.018	-0.009	10.882	0.242	0.242	0.000	0.000	0.000	0.000
244	A	266	GLY	0	-0.033	-0.012	13.931	1.081	1.081	0.000	0.000	0.000	0.000
245	A	267	THR	0	-0.016	-0.015	12.836	-1.448	-1.448	0.000	0.000	0.000	0.000
246	A	268	GLY	0	-0.007	0.015	14.038	1.166	1.166	0.000	0.000	0.000	0.000
247	A	269	SER	0	-0.032	-0.020	14.744	-1.192	-1.192	0.000	0.000	0.000	0.000
248	A	270	GLY	0	0.050	0.027	17.095	0.901	0.901	0.000	0.000	0.000	0.000
249	A	271	THR	0	-0.018	-0.039	17.326	-0.702	-0.702	0.000	0.000	0.000	0.000
250	A	272	SER	0	-0.019	0.013	18.552	-0.098	-0.098	0.000	0.000	0.000	0.000
251	A	273	GLU	-1	-0.787	-0.919	13.302	-16.613	-16.613	0.000	0.000	0.000	0.000
252	A	274	ALA	0	0.013	0.009	13.731	-1.057	-1.057	0.000	0.000	0.000	0.000
253	A	275	THR	0	-0.036	-0.042	15.046	-0.376	-0.376	0.000	0.000	0.000	0.000
254	A	276	ALA	0	0.006	0.013	13.608	-0.186	-0.186	0.000	0.000	0.000	0.000
255	A	277	ILE	0	0.013	0.006	9.709	-0.856	-0.856	0.000	0.000	0.000	0.000
256	A	278	VAL	0	-0.011	-0.007	12.120	-0.890	-0.890	0.000	0.000	0.000	0.000
257	A	279	SER	0	-0.001	-0.027	14.811	0.277	0.277	0.000	0.000	0.000	0.000
258	A	280	GLY	0	0.029	0.021	11.467	0.299	0.299	0.000	0.000	0.000	0.000
259	A	281	VAL	0	-0.009	-0.006	10.626	-0.719	-0.719	0.000	0.000	0.000	0.000
260	A	282	LEU	0	-0.002	-0.014	12.554	0.498	0.498	0.000	0.000	0.000	0.000
261	A	283	ALA	0	-0.001	0.005	13.598	0.679	0.679	0.000	0.000	0.000	0.000
262	A	284	ALA	0	0.041	0.028	11.085	0.561	0.561	0.000	0.000	0.000	0.000
263	A	285	MET	0	-0.036	0.012	13.030	0.473	0.473	0.000	0.000	0.000	0.000
264	A	286	THR	0	-0.060	-0.045	16.013	1.031	1.031	0.000	0.000	0.000	0.000
265	A	287	SER	0	-0.030	-0.032	14.684	0.693	0.693	0.000	0.000	0.000	0.000
266	A	288	CYS	0	-0.020	0.002	15.751	0.642	0.642	0.000	0.000	0.000	0.000
267	A	289	ASN	0	0.006	-0.004	18.472	1.026	1.026	0.000	0.000	0.000	0.000
268	A	290	PRO	0	0.081	0.054	21.138	0.187	0.187	0.000	0.000	0.000	0.000
269	A	291	ARG	1	0.912	0.945	22.692	11.626	11.626	0.000	0.000	0.000	0.000
270	A	292	ALA	0	-0.003	0.029	23.751	0.474	0.474	0.000	0.000	0.000	0.000
271	A	293	THR	0	0.026	0.009	25.743	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	294	ALA	0	0.032	0.012	25.470	-0.485	-0.485	0.000	0.000	0.000	0.000
273	A	295	THR	0	-0.002	-0.033	25.558	-0.291	-0.291	0.000	0.000	0.000	0.000
274	A	296	GLU	-1	-0.871	-0.912	24.693	-12.062	-12.062	0.000	0.000	0.000	0.000
275	A	297	LEU	0	0.023	0.024	20.072	-0.442	-0.442	0.000	0.000	0.000	0.000
276	A	298	LYS	1	0.835	0.910	21.587	10.898	10.898	0.000	0.000	0.000	0.000
277	A	299	ARG	1	0.781	0.885	23.041	11.773	11.773	0.000	0.000	0.000	0.000
278	A	300	THR	0	0.033	0.016	19.656	-0.119	-0.119	0.000	0.000	0.000	0.000
279	A	301	LEU	0	0.010	0.022	16.450	-0.585	-0.585	0.000	0.000	0.000	0.000
280	A	302	LEU	0	-0.043	-0.022	19.643	-0.296	-0.296	0.000	0.000	0.000	0.000
281	A	303	GLU	-1	-0.868	-0.950	22.302	-12.290	-12.290	0.000	0.000	0.000	0.000
282	A	304	SER	0	-0.105	-0.082	17.853	-0.237	-0.237	0.000	0.000	0.000	0.000
283	A	305	ALA	0	-0.004	0.009	18.204	-0.711	-0.711	0.000	0.000	0.000	0.000
284	A	306	ASP	-1	-0.778	-0.861	17.033	-17.687	-17.687	0.000	0.000	0.000	0.000
285	A	307	LYS	1	0.808	0.890	19.662	14.043	14.043	0.000	0.000	0.000	0.000
286	A	308	TYR	0	0.006	-0.004	17.973	0.328	0.328	0.000	0.000	0.000	0.000
287	A	309	PRO	0	0.041	0.011	24.087	0.264	0.264	0.000	0.000	0.000	0.000
288	A	310	SER	0	0.005	-0.003	24.223	0.291	0.291	0.000	0.000	0.000	0.000
289	A	311	LEU	0	-0.010	-0.003	21.032	0.202	0.202	0.000	0.000	0.000	0.000
290	A	312	VAL	0	0.024	0.019	25.580	0.039	0.039	0.000	0.000	0.000	0.000
291	A	313	ASP	-1	-0.795	-0.866	28.403	-9.471	-9.471	0.000	0.000	0.000	0.000
292	A	314	LYN	0	0.022	0.016	24.268	0.003	0.003	0.000	0.000	0.000	0.000
293	A	315	VAL	0	0.025	0.011	22.424	-0.070	-0.070	0.000	0.000	0.000	0.000
294	A	316	THR	0	-0.015	-0.020	25.715	0.420	0.420	0.000	0.000	0.000	0.000
295	A	317	GLU	-1	-0.871	-0.934	25.803	-11.787	-11.787	0.000	0.000	0.000	0.000
296	A	318	GLY	0	0.001	0.006	24.746	-0.203	-0.203	0.000	0.000	0.000	0.000
297	A	319	ARG	1	0.758	0.874	21.531	11.797	11.797	0.000	0.000	0.000	0.000
298	A	320	VAL	0	0.021	0.007	16.123	0.039	0.039	0.000	0.000	0.000	0.000
299	A	321	LEU	0	-0.015	-0.016	12.444	-0.035	-0.035	0.000	0.000	0.000	0.000
300	A	322	ASN	0	-0.016	-0.007	13.474	-2.333	-2.333	0.000	0.000	0.000	0.000
301	A	323	ALA	0	0.041	0.005	9.824	1.131	1.131	0.000	0.000	0.000	0.000
302	A	324	GLU	-1	-0.835	-0.899	10.392	-25.550	-25.550	0.000	0.000	0.000	0.000
303	A	325	LYS	1	0.903	0.945	11.614	17.185	17.185	0.000	0.000	0.000	0.000
304	A	326	ALA	0	0.019	0.001	14.744	1.030	1.030	0.000	0.000	0.000	0.000
305	A	327	ILE	0	0.020	-0.001	10.557	1.047	1.047	0.000	0.000	0.000	0.000
306	A	328	SER	0	0.055	0.032	14.173	1.629	1.629	0.000	0.000	0.000	0.000
307	A	329	MET	0	-0.089	-0.028	15.624	0.941	0.941	0.000	0.000	0.000	0.000
308	A	330	PHE	0	-0.004	-0.005	17.793	0.912	0.912	0.000	0.000	0.000	0.000
309	A	332	LYS	1	0.848	0.935	17.936	17.524	17.524	0.000	0.000	0.000	0.000

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