FMO DATABASE

FMODB ID: QNY7Y

Calculation Name: 4F3L-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F3L

Chain ID: B

ChEMBL ID:

UniProt ID: Q9WTL8

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	308
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3967529.533958
FMO2-HF: Nuclear repulsion	3841142.406725
FMO2-HF: Total energy	-126387.127233
FMO2-MP2: Total energy	-126748.532785

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(B:71:LYS)

Summations of interaction energy for fragment #1(B:71: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.
133.551	138.237	4.375	-3.299	-5.763	-0.004

Interaction energy analysis for fragmet #1(B:71:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.022 / q_NPA : 1.003

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	B	73	ALA	0	0.079	0.042	3.674	1.578	3.428	-0.003	-0.860	-0.987	0.003
4	B	74	ARG	1	0.876	0.926	2.304	37.505	39.721	4.379	-2.311	-4.285	-0.007
5	B	75	GLU	-1	-0.781	-0.859	3.982	-27.859	-27.338	0.000	-0.123	-0.399	0.000
6	B	76	ALA	0	0.043	0.021	5.104	3.213	3.312	-0.001	-0.005	-0.092	0.000
7	B	77	HIS	0	0.029	0.020	7.420	2.901	2.901	0.000	0.000	0.000	0.000
8	B	78	SER	0	0.032	0.005	6.318	0.844	0.844	0.000	0.000	0.000	0.000
9	B	79	GLN	0	0.003	-0.014	8.347	3.756	3.756	0.000	0.000	0.000	0.000
10	B	80	ILE	0	-0.034	-0.007	10.681	1.714	1.714	0.000	0.000	0.000	0.000
11	B	81	GLU	-1	-0.840	-0.904	10.293	-17.809	-17.809	0.000	0.000	0.000	0.000
12	B	82	LYS	1	0.919	0.969	12.035	18.721	18.721	0.000	0.000	0.000	0.000
13	B	83	ARG	1	0.946	0.968	13.690	16.936	16.936	0.000	0.000	0.000	0.000
14	B	84	ARG	1	0.841	0.908	13.931	16.850	16.850	0.000	0.000	0.000	0.000
15	B	85	ARG	1	0.880	0.925	15.763	14.864	14.864	0.000	0.000	0.000	0.000
16	B	86	ASP	-1	-0.801	-0.893	17.178	-13.832	-13.832	0.000	0.000	0.000	0.000
17	B	87	LYS	1	0.960	0.998	19.634	11.679	11.679	0.000	0.000	0.000	0.000
18	B	88	MET	0	0.032	0.031	21.266	0.649	0.649	0.000	0.000	0.000	0.000
19	B	89	ASN	0	-0.049	-0.047	20.540	0.730	0.730	0.000	0.000	0.000	0.000
20	B	90	SER	0	-0.011	-0.011	23.718	0.426	0.426	0.000	0.000	0.000	0.000
21	B	91	PHE	0	0.072	0.024	25.728	0.195	0.195	0.000	0.000	0.000	0.000
22	B	92	ILE	0	-0.015	-0.004	26.648	0.325	0.325	0.000	0.000	0.000	0.000
23	B	93	ASP	-1	-0.765	-0.882	27.922	-9.602	-9.602	0.000	0.000	0.000	0.000
24	B	94	GLU	-1	-0.902	-0.939	29.909	-8.637	-8.637	0.000	0.000	0.000	0.000
25	B	95	LEU	0	-0.001	0.005	31.451	0.301	0.301	0.000	0.000	0.000	0.000
26	B	96	ALA	0	-0.013	-0.026	32.437	0.241	0.241	0.000	0.000	0.000	0.000
27	B	97	SER	0	-0.064	-0.041	34.193	0.258	0.258	0.000	0.000	0.000	0.000
28	B	98	LEU	0	0.030	0.018	35.252	0.237	0.237	0.000	0.000	0.000	0.000
29	B	99	VAL	0	-0.020	0.004	36.548	0.204	0.204	0.000	0.000	0.000	0.000
30	B	100	PRO	0	0.003	-0.002	38.918	-0.057	-0.057	0.000	0.000	0.000	0.000
31	B	101	THR	0	0.004	-0.006	40.782	-0.007	-0.007	0.000	0.000	0.000	0.000
32	B	102	CYS	0	-0.062	-0.026	35.786	-0.074	-0.074	0.000	0.000	0.000	0.000
33	B	103	ASN	0	-0.033	-0.016	37.850	-0.076	-0.076	0.000	0.000	0.000	0.000
34	B	104	ALA	0	0.016	0.020	38.778	0.022	0.022	0.000	0.000	0.000	0.000
35	B	105	MET	0	-0.030	0.003	38.204	0.080	0.080	0.000	0.000	0.000	0.000
36	B	106	SER	0	0.020	0.019	38.110	-0.168	-0.168	0.000	0.000	0.000	0.000
37	B	107	ARG	1	0.866	0.912	36.398	7.425	7.425	0.000	0.000	0.000	0.000
38	B	108	LYS	1	0.881	0.944	28.717	9.571	9.571	0.000	0.000	0.000	0.000
39	B	109	LEU	0	0.048	0.024	32.830	-0.055	-0.055	0.000	0.000	0.000	0.000
40	B	110	ASP	-1	-0.774	-0.893	27.820	-10.196	-10.196	0.000	0.000	0.000	0.000
41	B	111	LYS	1	0.795	0.906	24.929	10.670	10.670	0.000	0.000	0.000	0.000
42	B	112	LEU	0	0.049	0.016	26.526	0.207	0.207	0.000	0.000	0.000	0.000
43	B	113	THR	0	-0.089	-0.062	29.748	0.354	0.354	0.000	0.000	0.000	0.000
44	B	114	VAL	0	0.045	0.016	31.173	0.262	0.262	0.000	0.000	0.000	0.000
45	B	115	LEU	0	0.024	0.018	29.121	0.233	0.233	0.000	0.000	0.000	0.000
46	B	116	ARG	1	0.944	0.964	31.678	8.946	8.946	0.000	0.000	0.000	0.000
47	B	117	MET	0	0.001	0.017	35.356	0.248	0.248	0.000	0.000	0.000	0.000
48	B	118	ALA	0	0.042	0.023	34.761	0.212	0.212	0.000	0.000	0.000	0.000
49	B	119	VAL	0	-0.011	-0.009	34.971	0.188	0.188	0.000	0.000	0.000	0.000
50	B	120	GLN	0	-0.089	-0.052	37.647	0.310	0.310	0.000	0.000	0.000	0.000
51	B	121	HIS	0	0.074	0.038	39.882	0.215	0.215	0.000	0.000	0.000	0.000
52	B	122	MET	0	0.041	0.025	38.845	0.186	0.186	0.000	0.000	0.000	0.000
53	B	123	LYS	1	0.930	0.960	40.334	7.293	7.293	0.000	0.000	0.000	0.000
54	B	124	THR	0	-0.019	-0.009	43.452	0.145	0.145	0.000	0.000	0.000	0.000
55	B	125	LEU	0	0.018	0.013	42.365	0.134	0.134	0.000	0.000	0.000	0.000
56	B	126	ARG	1	0.845	0.906	43.022	6.503	6.503	0.000	0.000	0.000	0.000
57	B	127	GLY	0	-0.018	0.025	44.694	-0.050	-0.050	0.000	0.000	0.000	0.000
58	B	128	ALA	0	-0.045	-0.027	44.898	0.121	0.121	0.000	0.000	0.000	0.000
59	B	129	THR	0	0.052	-0.011	42.550	-0.050	-0.050	0.000	0.000	0.000	0.000
60	B	130	ASN	0	-0.021	-0.004	45.089	-0.053	-0.053	0.000	0.000	0.000	0.000
61	B	131	PRO	0	0.053	0.055	47.979	0.039	0.039	0.000	0.000	0.000	0.000
62	B	132	TYR	0	0.049	-0.002	47.977	0.089	0.089	0.000	0.000	0.000	0.000
63	B	133	THR	0	-0.063	-0.020	53.230	0.127	0.127	0.000	0.000	0.000	0.000
64	B	134	GLU	-1	-0.860	-0.922	56.165	-5.316	-5.316	0.000	0.000	0.000	0.000
65	B	135	ALA	0	-0.022	-0.003	57.915	0.063	0.063	0.000	0.000	0.000	0.000
66	B	136	ASN	0	-0.039	-0.035	54.889	0.077	0.077	0.000	0.000	0.000	0.000
67	B	137	TYR	0	-0.055	-0.035	53.784	0.111	0.111	0.000	0.000	0.000	0.000
68	B	138	LYS	1	0.848	0.933	51.538	5.786	5.786	0.000	0.000	0.000	0.000
69	B	139	PRO	0	0.030	0.017	56.703	-0.021	-0.021	0.000	0.000	0.000	0.000
70	B	140	THR	0	-0.026	-0.028	53.492	-0.075	-0.075	0.000	0.000	0.000	0.000
71	B	141	PHE	0	-0.022	-0.011	52.040	-0.107	-0.107	0.000	0.000	0.000	0.000
72	B	142	LEU	0	-0.002	0.017	52.110	-0.019	-0.019	0.000	0.000	0.000	0.000
73	B	143	SER	0	0.017	0.006	48.106	0.037	0.037	0.000	0.000	0.000	0.000
74	B	144	ASP	-1	-0.851	-0.952	49.550	-5.803	-5.803	0.000	0.000	0.000	0.000
75	B	145	ASP	-1	-0.808	-0.887	48.627	-5.872	-5.872	0.000	0.000	0.000	0.000
76	B	146	GLU	-1	-0.819	-0.887	49.525	-5.879	-5.879	0.000	0.000	0.000	0.000
77	B	147	LEU	0	-0.004	0.005	52.507	0.122	0.122	0.000	0.000	0.000	0.000
78	B	148	LYS	1	0.813	0.894	51.579	5.826	5.826	0.000	0.000	0.000	0.000
79	B	149	HIS	0	-0.024	-0.032	50.248	0.192	0.192	0.000	0.000	0.000	0.000
80	B	150	LEU	0	-0.041	-0.011	55.602	0.097	0.097	0.000	0.000	0.000	0.000
81	B	151	ILE	0	-0.008	-0.007	58.122	0.095	0.095	0.000	0.000	0.000	0.000
82	B	152	LEU	0	0.012	-0.006	55.934	0.080	0.080	0.000	0.000	0.000	0.000
83	B	153	ARG	1	0.911	0.960	57.892	5.078	5.078	0.000	0.000	0.000	0.000
84	B	154	ALA	0	-0.015	0.002	61.309	0.066	0.066	0.000	0.000	0.000	0.000
85	B	155	ALA	0	-0.038	0.002	62.637	0.066	0.066	0.000	0.000	0.000	0.000
86	B	156	ASP	-1	-0.778	-0.893	64.601	-4.322	-4.322	0.000	0.000	0.000	0.000
87	B	157	GLY	0	-0.061	-0.011	67.701	0.010	0.010	0.000	0.000	0.000	0.000
88	B	158	PHE	0	-0.002	0.005	65.988	-0.056	-0.056	0.000	0.000	0.000	0.000
89	B	159	LEU	0	0.034	0.030	61.295	0.048	0.048	0.000	0.000	0.000	0.000
90	B	160	PHE	0	-0.005	-0.023	64.948	-0.012	-0.012	0.000	0.000	0.000	0.000
91	B	161	VAL	0	0.007	0.002	62.042	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	162	VAL	0	0.027	0.023	65.385	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	163	GLY	0	0.042	0.018	67.599	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	164	CYS	0	-0.055	-0.031	68.165	0.030	0.030	0.000	0.000	0.000	0.000
95	B	165	ASP	-1	-0.847	-0.905	69.576	-4.352	-4.352	0.000	0.000	0.000	0.000
96	B	166	ARG	1	0.846	0.903	70.913	4.379	4.379	0.000	0.000	0.000	0.000
97	B	167	GLY	0	0.035	0.025	72.435	0.041	0.041	0.000	0.000	0.000	0.000
98	B	168	LYS	1	0.915	0.983	64.249	4.716	4.716	0.000	0.000	0.000	0.000
99	B	169	ILE	0	-0.003	0.000	66.029	-0.046	-0.046	0.000	0.000	0.000	0.000
100	B	170	LEU	0	-0.058	-0.045	62.770	-0.036	-0.036	0.000	0.000	0.000	0.000
101	B	171	PHE	0	0.028	0.000	58.714	-0.077	-0.077	0.000	0.000	0.000	0.000
102	B	172	VAL	0	0.010	0.013	62.599	0.085	0.085	0.000	0.000	0.000	0.000
103	B	173	SER	0	0.037	0.027	61.510	-0.061	-0.061	0.000	0.000	0.000	0.000
104	B	174	GLU	-1	-0.880	-0.948	58.857	-5.033	-5.033	0.000	0.000	0.000	0.000
105	B	175	SER	0	-0.005	-0.022	62.873	0.043	0.043	0.000	0.000	0.000	0.000
106	B	176	VAL	0	-0.014	-0.009	65.246	0.074	0.074	0.000	0.000	0.000	0.000
107	B	177	PHE	0	0.026	0.021	66.821	0.083	0.083	0.000	0.000	0.000	0.000
108	B	178	LYS	1	0.868	0.926	68.061	4.466	4.466	0.000	0.000	0.000	0.000
109	B	179	ILE	0	-0.078	-0.032	69.824	0.061	0.061	0.000	0.000	0.000	0.000
110	B	180	LEU	0	0.038	0.003	71.773	0.065	0.065	0.000	0.000	0.000	0.000
111	B	181	ASN	0	-0.067	-0.017	71.481	0.081	0.081	0.000	0.000	0.000	0.000
112	B	182	TYR	0	0.053	0.035	70.308	0.020	0.020	0.000	0.000	0.000	0.000
113	B	183	SER	0	-0.015	-0.052	64.923	-0.057	-0.057	0.000	0.000	0.000	0.000
114	B	184	GLN	0	-0.010	-0.039	59.436	0.004	0.004	0.000	0.000	0.000	0.000
115	B	185	ASN	0	0.027	0.013	61.355	-0.023	-0.023	0.000	0.000	0.000	0.000
116	B	186	ASP	-1	-0.800	-0.845	64.446	-4.449	-4.449	0.000	0.000	0.000	0.000
117	B	187	LEU	0	-0.022	-0.007	66.897	0.075	0.075	0.000	0.000	0.000	0.000
118	B	188	ILE	0	-0.043	-0.024	61.393	0.022	0.022	0.000	0.000	0.000	0.000
119	B	189	GLY	0	-0.024	-0.008	65.098	-0.033	-0.033	0.000	0.000	0.000	0.000
120	B	190	GLN	0	0.001	0.015	66.470	0.050	0.050	0.000	0.000	0.000	0.000
121	B	191	SER	0	-0.038	-0.058	70.074	-0.031	-0.031	0.000	0.000	0.000	0.000
122	B	192	LEU	0	0.050	0.001	71.813	0.022	0.022	0.000	0.000	0.000	0.000
123	B	193	PHE	0	0.019	-0.011	73.541	0.053	0.053	0.000	0.000	0.000	0.000
124	B	194	ASP	-1	-0.781	-0.842	74.411	-4.070	-4.070	0.000	0.000	0.000	0.000
125	B	195	TYR	0	-0.024	-0.010	71.508	0.058	0.058	0.000	0.000	0.000	0.000
126	B	196	LEU	0	0.016	0.014	76.310	0.010	0.010	0.000	0.000	0.000	0.000
127	B	197	HIS	0	0.056	0.028	79.069	0.022	0.022	0.000	0.000	0.000	0.000
128	B	198	PRO	0	0.027	-0.006	82.842	-0.010	-0.010	0.000	0.000	0.000	0.000
129	B	199	LYS	1	0.936	0.967	84.898	3.451	3.451	0.000	0.000	0.000	0.000
130	B	200	ASP	-1	-0.710	-0.823	81.559	-3.711	-3.711	0.000	0.000	0.000	0.000
131	B	201	ILE	0	-0.028	-0.005	80.108	-0.040	-0.040	0.000	0.000	0.000	0.000
132	B	202	ALA	0	0.006	0.014	80.825	-0.034	-0.034	0.000	0.000	0.000	0.000
133	B	203	LYS	1	0.890	0.913	81.835	3.620	3.620	0.000	0.000	0.000	0.000
134	B	204	VAL	0	0.012	0.002	76.001	-0.033	-0.033	0.000	0.000	0.000	0.000
135	B	205	LYS	1	0.887	0.960	77.187	3.879	3.879	0.000	0.000	0.000	0.000
136	B	206	GLU	-1	-0.794	-0.864	78.307	-3.729	-3.729	0.000	0.000	0.000	0.000
137	B	207	GLN	0	0.003	0.000	76.029	-0.068	-0.068	0.000	0.000	0.000	0.000
138	B	208	LEU	0	-0.021	-0.024	71.957	-0.052	-0.052	0.000	0.000	0.000	0.000
139	B	209	SER	0	-0.010	0.001	73.938	-0.041	-0.041	0.000	0.000	0.000	0.000
140	B	210	SER	0	-0.001	-0.007	71.211	0.016	0.016	0.000	0.000	0.000	0.000
141	B	211	SER	0	-0.011	0.024	71.628	0.041	0.041	0.000	0.000	0.000	0.000
142	B	238	ARG	1	1.023	1.005	59.900	4.920	4.920	0.000	0.000	0.000	0.000
143	B	239	LEU	0	-0.031	-0.017	63.211	0.024	0.024	0.000	0.000	0.000	0.000
144	B	240	CYS	0	0.022	0.018	65.780	0.053	0.053	0.000	0.000	0.000	0.000
145	B	241	SER	0	0.063	0.012	68.886	0.000	0.000	0.000	0.000	0.000	0.000
146	B	242	GLY	0	0.051	0.031	72.421	0.034	0.034	0.000	0.000	0.000	0.000
147	B	243	ALA	0	0.017	0.009	69.040	0.026	0.026	0.000	0.000	0.000	0.000
148	B	244	ARG	1	0.918	0.977	71.032	4.246	4.246	0.000	0.000	0.000	0.000
149	B	245	ARG	1	0.828	0.895	72.130	4.207	4.207	0.000	0.000	0.000	0.000
150	B	246	SER	0	-0.055	-0.044	73.390	-0.030	-0.030	0.000	0.000	0.000	0.000
151	B	247	PHE	0	-0.008	0.006	74.219	0.048	0.048	0.000	0.000	0.000	0.000
152	B	248	PHE	0	0.069	0.033	77.621	-0.042	-0.042	0.000	0.000	0.000	0.000
153	B	249	CYS	0	-0.089	-0.030	77.467	0.008	0.008	0.000	0.000	0.000	0.000
154	B	250	ARG	1	0.794	0.858	79.441	3.619	3.619	0.000	0.000	0.000	0.000
155	B	251	MET	0	0.024	0.019	73.157	-0.011	-0.011	0.000	0.000	0.000	0.000
156	B	252	LYS	1	0.860	0.914	77.103	3.928	3.928	0.000	0.000	0.000	0.000
157	B	253	CYS	0	-0.048	-0.023	76.050	-0.059	-0.059	0.000	0.000	0.000	0.000
158	B	254	ASN	0	-0.004	-0.005	72.651	0.094	0.094	0.000	0.000	0.000	0.000
159	B	255	ARG	1	0.966	0.996	76.260	3.938	3.938	0.000	0.000	0.000	0.000
160	B	256	PRO	0	-0.016	-0.002	78.476	0.025	0.025	0.000	0.000	0.000	0.000
161	B	276	ARG	1	1.003	0.978	86.716	3.443	3.443	0.000	0.000	0.000	0.000
162	B	277	LYS	1	0.944	0.967	81.831	3.742	3.742	0.000	0.000	0.000	0.000
163	B	278	SER	0	0.043	0.027	81.474	-0.032	-0.032	0.000	0.000	0.000	0.000
164	B	279	PHE	0	-0.022	-0.011	80.186	-0.027	-0.027	0.000	0.000	0.000	0.000
165	B	280	CYS	0	-0.022	0.013	77.401	0.021	0.021	0.000	0.000	0.000	0.000
166	B	281	THR	0	0.015	-0.005	79.394	-0.023	-0.023	0.000	0.000	0.000	0.000
167	B	282	ILE	0	-0.007	0.006	74.013	-0.017	-0.017	0.000	0.000	0.000	0.000
168	B	283	HIS	0	-0.014	-0.004	75.896	-0.007	-0.007	0.000	0.000	0.000	0.000
169	B	284	SER	0	0.023	0.002	73.137	-0.081	-0.081	0.000	0.000	0.000	0.000
170	B	285	THR	0	-0.028	-0.021	70.849	0.067	0.067	0.000	0.000	0.000	0.000
171	B	286	GLY	0	0.024	0.013	68.726	-0.065	-0.065	0.000	0.000	0.000	0.000
172	B	287	TYR	0	-0.031	-0.012	66.741	0.067	0.067	0.000	0.000	0.000	0.000
173	B	288	LEU	0	0.010	0.017	67.361	-0.059	-0.059	0.000	0.000	0.000	0.000
174	B	289	LYS	1	0.892	0.935	59.189	5.029	5.029	0.000	0.000	0.000	0.000
175	B	290	SER	0	0.077	0.056	61.114	-0.031	-0.031	0.000	0.000	0.000	0.000
176	B	310	ASN	0	-0.014	-0.023	60.051	-0.007	-0.007	0.000	0.000	0.000	0.000
177	B	311	LEU	0	0.026	0.021	61.820	0.063	0.063	0.000	0.000	0.000	0.000
178	B	312	SER	0	0.029	0.018	64.516	-0.022	-0.022	0.000	0.000	0.000	0.000
179	B	313	CYS	0	-0.089	-0.048	64.541	0.015	0.015	0.000	0.000	0.000	0.000
180	B	314	LEU	0	0.054	0.031	67.225	0.008	0.008	0.000	0.000	0.000	0.000
181	B	315	VAL	0	-0.015	-0.003	62.761	-0.027	-0.027	0.000	0.000	0.000	0.000
182	B	316	ALA	0	-0.001	-0.018	65.837	0.038	0.038	0.000	0.000	0.000	0.000
183	B	317	ILE	0	0.019	0.017	64.675	-0.063	-0.063	0.000	0.000	0.000	0.000
184	B	318	GLY	0	0.024	0.014	68.440	0.071	0.071	0.000	0.000	0.000	0.000
185	B	319	ARG	1	0.869	0.908	70.152	4.210	4.210	0.000	0.000	0.000	0.000
186	B	320	LEU	0	0.032	0.021	73.027	0.052	0.052	0.000	0.000	0.000	0.000
187	B	321	HIS	0	-0.031	-0.021	75.445	-0.031	-0.031	0.000	0.000	0.000	0.000
188	B	322	SER	0	-0.033	-0.011	78.029	0.034	0.034	0.000	0.000	0.000	0.000
189	B	323	HIS	0	0.032	0.020	80.539	-0.048	-0.048	0.000	0.000	0.000	0.000
190	B	324	MET	0	0.002	0.004	84.002	0.036	0.036	0.000	0.000	0.000	0.000
191	B	325	VAL	0	0.020	0.002	83.383	-0.052	-0.052	0.000	0.000	0.000	0.000
192	B	326	PRO	0	-0.005	0.003	80.830	0.037	0.037	0.000	0.000	0.000	0.000
193	B	327	GLN	0	-0.074	-0.040	80.885	-0.037	-0.037	0.000	0.000	0.000	0.000
194	B	328	PRO	0	0.021	0.004	83.635	-0.007	-0.007	0.000	0.000	0.000	0.000
195	B	329	ALA	0	-0.016	-0.013	85.865	-0.015	-0.015	0.000	0.000	0.000	0.000
196	B	330	ASN	0	0.062	0.035	83.742	0.052	0.052	0.000	0.000	0.000	0.000
197	B	331	GLY	0	0.027	0.017	87.400	-0.004	-0.004	0.000	0.000	0.000	0.000
198	B	332	GLU	-1	-0.909	-0.953	86.593	-3.470	-3.470	0.000	0.000	0.000	0.000
199	B	333	ILE	0	-0.052	-0.021	82.019	-0.031	-0.031	0.000	0.000	0.000	0.000
200	B	334	ARG	1	0.976	0.994	85.939	3.472	3.472	0.000	0.000	0.000	0.000
201	B	335	VAL	0	0.005	0.001	82.566	-0.035	-0.035	0.000	0.000	0.000	0.000
202	B	336	LYS	1	0.777	0.872	82.883	3.695	3.695	0.000	0.000	0.000	0.000
203	B	337	SER	0	0.038	0.024	84.925	-0.014	-0.014	0.000	0.000	0.000	0.000
204	B	338	MET	0	0.007	0.001	83.023	-0.020	-0.020	0.000	0.000	0.000	0.000
205	B	339	GLU	-1	-0.810	-0.898	86.213	-3.540	-3.540	0.000	0.000	0.000	0.000
206	B	340	TYR	0	-0.008	-0.016	86.577	-0.054	-0.054	0.000	0.000	0.000	0.000
207	B	341	VAL	0	-0.015	-0.002	88.569	0.038	0.038	0.000	0.000	0.000	0.000
208	B	342	SER	0	-0.029	-0.035	90.172	-0.035	-0.035	0.000	0.000	0.000	0.000
209	B	343	ARG	1	0.846	0.942	90.360	3.414	3.414	0.000	0.000	0.000	0.000
210	B	344	HIS	0	0.016	0.023	95.382	-0.044	-0.044	0.000	0.000	0.000	0.000
211	B	345	ALA	0	0.061	0.033	98.662	0.008	0.008	0.000	0.000	0.000	0.000
212	B	346	ILE	0	0.042	0.011	101.445	0.003	0.003	0.000	0.000	0.000	0.000
213	B	347	ASP	-1	-0.791	-0.883	103.880	-3.010	-3.010	0.000	0.000	0.000	0.000
214	B	348	GLY	0	0.050	0.022	102.245	0.011	0.011	0.000	0.000	0.000	0.000
215	B	349	LYS	1	0.867	0.926	100.057	3.001	3.001	0.000	0.000	0.000	0.000
216	B	350	PHE	0	-0.029	0.000	94.644	-0.015	-0.015	0.000	0.000	0.000	0.000
217	B	351	VAL	0	0.009	-0.010	95.392	-0.002	-0.002	0.000	0.000	0.000	0.000
218	B	352	PHE	0	-0.028	-0.028	86.958	-0.040	-0.040	0.000	0.000	0.000	0.000
219	B	353	VAL	0	0.037	0.009	88.898	0.031	0.031	0.000	0.000	0.000	0.000
220	B	354	ASP	-1	-0.779	-0.847	84.977	-3.676	-3.676	0.000	0.000	0.000	0.000
221	B	355	GLN	0	0.048	0.001	78.404	0.003	0.003	0.000	0.000	0.000	0.000
222	B	356	ARG	1	0.851	0.913	82.663	3.631	3.631	0.000	0.000	0.000	0.000
223	B	357	ALA	0	0.045	0.024	84.383	0.009	0.009	0.000	0.000	0.000	0.000
224	B	358	THR	0	-0.039	-0.032	83.432	0.012	0.012	0.000	0.000	0.000	0.000
225	B	359	ALA	0	-0.066	-0.033	81.983	-0.002	-0.002	0.000	0.000	0.000	0.000
226	B	360	ILE	0	-0.015	-0.003	83.715	0.002	0.002	0.000	0.000	0.000	0.000
227	B	361	LEU	0	0.025	0.013	87.055	0.031	0.031	0.000	0.000	0.000	0.000
228	B	362	ALA	0	0.004	0.001	86.064	0.031	0.031	0.000	0.000	0.000	0.000
229	B	363	TYR	0	-0.032	-0.022	86.936	-0.024	-0.024	0.000	0.000	0.000	0.000
230	B	364	LEU	0	-0.041	0.003	82.862	-0.035	-0.035	0.000	0.000	0.000	0.000
231	B	365	PRO	0	0.044	0.012	85.314	0.039	0.039	0.000	0.000	0.000	0.000
232	B	366	GLN	0	-0.025	-0.032	85.362	0.042	0.042	0.000	0.000	0.000	0.000
233	B	367	GLU	-1	-0.829	-0.888	89.183	-3.483	-3.483	0.000	0.000	0.000	0.000
234	B	368	LEU	0	0.004	0.019	91.169	0.023	0.023	0.000	0.000	0.000	0.000
235	B	369	LEU	0	-0.073	-0.025	89.671	0.029	0.029	0.000	0.000	0.000	0.000
236	B	370	GLY	0	0.007	0.010	93.914	-0.002	-0.002	0.000	0.000	0.000	0.000
237	B	371	THR	0	-0.035	-0.016	96.509	0.036	0.036	0.000	0.000	0.000	0.000
238	B	372	SER	0	0.017	-0.004	98.858	-0.011	-0.011	0.000	0.000	0.000	0.000
239	B	373	CYS	0	-0.006	0.004	99.329	-0.004	-0.004	0.000	0.000	0.000	0.000
240	B	374	TYR	0	-0.005	-0.044	100.322	-0.006	-0.006	0.000	0.000	0.000	0.000
241	B	375	GLU	-1	-0.813	-0.883	100.039	-3.113	-3.113	0.000	0.000	0.000	0.000
242	B	376	TYR	0	-0.109	-0.053	96.477	-0.029	-0.029	0.000	0.000	0.000	0.000
243	B	377	PHE	0	-0.002	-0.003	99.374	-0.013	-0.013	0.000	0.000	0.000	0.000
244	B	378	HIS	0	0.050	0.025	101.706	0.024	0.024	0.000	0.000	0.000	0.000
245	B	379	GLN	0	-0.026	-0.022	103.345	0.018	0.018	0.000	0.000	0.000	0.000
246	B	380	ASP	-1	-0.836	-0.915	106.383	-2.922	-2.922	0.000	0.000	0.000	0.000
247	B	381	ASP	-1	-0.778	-0.883	103.177	-3.019	-3.019	0.000	0.000	0.000	0.000
248	B	382	ILE	0	-0.020	-0.005	105.455	0.004	0.004	0.000	0.000	0.000	0.000
249	B	383	GLY	0	0.044	0.029	107.190	0.006	0.006	0.000	0.000	0.000	0.000
250	B	384	HIS	0	0.062	0.028	105.524	-0.018	-0.018	0.000	0.000	0.000	0.000
251	B	385	LEU	0	0.012	0.002	102.394	-0.004	-0.004	0.000	0.000	0.000	0.000
252	B	386	ALA	0	0.058	0.021	105.903	-0.009	-0.009	0.000	0.000	0.000	0.000
253	B	387	GLU	-1	-0.868	-0.904	108.590	-2.778	-2.778	0.000	0.000	0.000	0.000
254	B	388	CYS	0	-0.054	-0.028	104.840	-0.004	-0.004	0.000	0.000	0.000	0.000
255	B	389	HIS	0	-0.064	-0.004	105.676	-0.008	-0.008	0.000	0.000	0.000	0.000
256	B	390	ARG	1	0.891	0.915	106.601	2.802	2.802	0.000	0.000	0.000	0.000
257	B	391	GLN	0	0.007	-0.002	108.500	-0.014	-0.014	0.000	0.000	0.000	0.000
258	B	392	VAL	0	-0.028	-0.006	102.762	-0.002	-0.002	0.000	0.000	0.000	0.000
259	B	393	LEU	0	0.011	0.021	105.709	-0.024	-0.024	0.000	0.000	0.000	0.000
260	B	394	GLN	0	-0.013	0.006	107.742	-0.004	-0.004	0.000	0.000	0.000	0.000
261	B	395	THR	0	-0.010	0.007	106.156	0.007	0.007	0.000	0.000	0.000	0.000
262	B	396	ARG	1	0.886	0.938	103.662	2.956	2.956	0.000	0.000	0.000	0.000
263	B	397	GLU	-1	-0.830	-0.912	102.706	-3.119	-3.119	0.000	0.000	0.000	0.000
264	B	398	LYS	1	0.789	0.889	98.459	3.131	3.131	0.000	0.000	0.000	0.000
265	B	399	ILE	0	0.070	0.045	101.227	-0.014	-0.014	0.000	0.000	0.000	0.000
266	B	400	THR	0	-0.038	-0.028	98.781	-0.039	-0.039	0.000	0.000	0.000	0.000
267	B	401	THR	0	0.027	0.018	100.656	0.019	0.019	0.000	0.000	0.000	0.000
268	B	402	ASN	0	0.014	-0.015	101.805	-0.031	-0.031	0.000	0.000	0.000	0.000
269	B	403	CYS	0	-0.047	-0.021	99.294	-0.027	-0.027	0.000	0.000	0.000	0.000
270	B	404	TYR	0	-0.029	-0.009	97.487	0.033	0.033	0.000	0.000	0.000	0.000
271	B	405	LYS	1	0.820	0.907	98.728	2.990	2.990	0.000	0.000	0.000	0.000
272	B	406	PHE	0	0.013	-0.007	94.374	0.025	0.025	0.000	0.000	0.000	0.000
273	B	407	LYS	1	0.939	0.991	95.969	3.136	3.136	0.000	0.000	0.000	0.000
274	B	408	ILE	0	0.009	0.010	90.069	-0.020	-0.020	0.000	0.000	0.000	0.000
275	B	409	LYS	1	0.820	0.893	88.181	3.502	3.502	0.000	0.000	0.000	0.000
276	B	410	ASP	-1	-0.895	-0.928	90.173	-3.403	-3.403	0.000	0.000	0.000	0.000
277	B	411	GLY	0	-0.027	-0.016	92.088	0.023	0.023	0.000	0.000	0.000	0.000
278	B	412	SER	0	-0.053	-0.042	93.020	0.042	0.042	0.000	0.000	0.000	0.000
279	B	413	PHE	0	0.017	-0.015	95.753	0.003	0.003	0.000	0.000	0.000	0.000
280	B	414	ILE	0	0.013	0.021	91.010	-0.010	-0.010	0.000	0.000	0.000	0.000
281	B	415	THR	0	0.014	0.004	94.593	0.033	0.033	0.000	0.000	0.000	0.000
282	B	416	LEU	0	-0.024	0.007	92.656	-0.050	-0.050	0.000	0.000	0.000	0.000
283	B	417	ARG	1	0.901	0.947	95.461	3.157	3.157	0.000	0.000	0.000	0.000
284	B	418	SER	0	0.011	0.002	95.584	-0.042	-0.042	0.000	0.000	0.000	0.000
285	B	419	ARG	1	0.851	0.930	96.325	3.228	3.228	0.000	0.000	0.000	0.000
286	B	420	TRP	0	-0.008	-0.007	97.032	-0.022	-0.022	0.000	0.000	0.000	0.000
287	B	421	PHE	0	0.038	-0.006	95.215	0.013	0.013	0.000	0.000	0.000	0.000
288	B	422	SER	0	0.020	0.015	99.955	-0.023	-0.023	0.000	0.000	0.000	0.000
289	B	423	PHE	0	-0.035	-0.018	96.594	0.011	0.011	0.000	0.000	0.000	0.000
290	B	424	MET	0	0.006	0.010	99.968	0.015	0.015	0.000	0.000	0.000	0.000
291	B	425	ASN	0	0.009	0.008	98.158	-0.009	-0.009	0.000	0.000	0.000	0.000
292	B	426	PRO	0	0.027	0.006	98.409	0.033	0.033	0.000	0.000	0.000	0.000
293	B	427	TRP	0	-0.009	-0.001	96.046	0.038	0.038	0.000	0.000	0.000	0.000
294	B	428	THR	0	0.046	0.013	101.645	0.024	0.024	0.000	0.000	0.000	0.000
295	B	429	LYS	1	0.822	0.904	103.772	3.053	3.053	0.000	0.000	0.000	0.000
296	B	430	GLU	-1	-0.893	-0.932	103.921	-2.991	-2.991	0.000	0.000	0.000	0.000
297	B	431	VAL	0	-0.070	-0.043	102.746	-0.033	-0.033	0.000	0.000	0.000	0.000
298	B	432	GLU	-1	-0.806	-0.864	96.154	-3.262	-3.262	0.000	0.000	0.000	0.000
299	B	433	TYR	0	-0.016	-0.062	94.514	-0.036	-0.036	0.000	0.000	0.000	0.000
300	B	434	ILE	0	-0.005	0.008	99.778	0.002	0.002	0.000	0.000	0.000	0.000
301	B	435	VAL	0	-0.026	-0.011	94.233	-0.035	-0.035	0.000	0.000	0.000	0.000
302	B	436	SER	0	0.021	-0.007	95.319	0.036	0.036	0.000	0.000	0.000	0.000
303	B	437	THR	0	-0.015	-0.007	90.893	-0.059	-0.059	0.000	0.000	0.000	0.000
304	B	438	ASN	0	-0.003	0.024	92.142	0.080	0.080	0.000	0.000	0.000	0.000
305	B	439	THR	0	0.007	-0.006	90.472	-0.043	-0.043	0.000	0.000	0.000	0.000
306	B	440	VAL	0	0.012	0.000	88.737	0.037	0.037	0.000	0.000	0.000	0.000
307	B	441	VAL	0	-0.054	-0.029	91.460	-0.015	-0.015	0.000	0.000	0.000	0.000
308	B	442	LEU	0	0.025	0.016	88.616	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:71:LYS)