FMO DATABASE

FMODB ID: ZV1YN

Calculation Name: 2Z43-B-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2Z43

Chain ID: B

ChEMBL ID:
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UniProt ID: Q55075

Base Structure: X-ray

Registration Date: 2023-09-23

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	290
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3738853.193706
FMO2-HF: Nuclear repulsion	3627579.137172
FMO2-HF: Total energy	-111274.056534
FMO2-MP2: Total energy	-111603.197009

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:12:LYS)

Summations of interaction energy for fragment #1(B:12: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.
-117.455	-114.858	13.83	-8.009	-8.42	-0.066

Interaction energy analysis for fragmet #1(B:12:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.952 / q_NPA : 0.971

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	14	ILE	0	0.037	0.010	3.885	-1.341	1.258	-0.020	-1.512	-1.067	0.006
4	B	15	ASN	0	-0.054	-0.032	6.393	1.670	1.670	0.000	0.000	0.000	0.000
5	B	16	ASP	-1	-0.817	-0.883	1.869	-76.715	-76.798	11.126	-5.994	-5.050	-0.068
6	B	17	LEU	0	-0.008	0.008	4.806	2.429	2.548	-0.001	-0.005	-0.112	0.000
7	B	18	PRO	0	-0.006	-0.017	7.332	0.876	0.876	0.000	0.000	0.000	0.000
8	B	19	GLY	0	-0.022	0.002	10.499	1.294	1.294	0.000	0.000	0.000	0.000
9	B	20	ILE	0	-0.039	0.007	9.547	1.792	1.792	0.000	0.000	0.000	0.000
10	B	21	SER	0	0.029	0.004	12.597	-0.182	-0.182	0.000	0.000	0.000	0.000
11	B	22	GLN	0	0.039	0.014	14.180	-0.340	-0.340	0.000	0.000	0.000	0.000
12	B	23	THR	0	0.016	0.015	15.705	-0.016	-0.016	0.000	0.000	0.000	0.000
13	B	24	VAL	0	0.014	0.005	13.863	0.399	0.399	0.000	0.000	0.000	0.000
14	B	25	ILE	0	0.039	0.019	10.738	-0.237	-0.237	0.000	0.000	0.000	0.000
15	B	26	ASN	0	-0.037	-0.038	13.405	0.509	0.509	0.000	0.000	0.000	0.000
16	B	27	LYS	1	0.890	0.943	16.636	13.514	13.514	0.000	0.000	0.000	0.000
17	B	28	LEU	0	-0.009	-0.003	11.145	0.406	0.406	0.000	0.000	0.000	0.000
18	B	29	ILE	0	-0.020	-0.020	12.147	-0.158	-0.158	0.000	0.000	0.000	0.000
19	B	30	GLU	-1	-0.939	-0.965	14.738	-14.449	-14.449	0.000	0.000	0.000	0.000
20	B	31	ALA	0	-0.036	-0.003	16.968	0.709	0.709	0.000	0.000	0.000	0.000
21	B	32	GLY	0	-0.023	-0.003	16.628	0.458	0.458	0.000	0.000	0.000	0.000
22	B	33	TYR	0	-0.090	-0.085	13.113	-0.517	-0.517	0.000	0.000	0.000	0.000
23	B	34	SER	0	0.022	0.002	11.061	-0.526	-0.526	0.000	0.000	0.000	0.000
24	B	35	SER	0	-0.019	-0.004	7.191	-2.242	-2.242	0.000	0.000	0.000	0.000
25	B	36	LEU	0	0.046	0.029	2.113	2.270	1.743	2.720	-0.421	-1.774	-0.004
26	B	37	GLU	-1	-0.817	-0.921	5.465	-29.801	-29.801	0.000	0.000	0.000	0.000
27	B	38	THR	0	-0.041	-0.022	8.299	1.934	1.934	0.000	0.000	0.000	0.000
28	B	39	LEU	0	-0.008	-0.004	8.149	1.498	1.498	0.000	0.000	0.000	0.000
29	B	40	ALA	0	-0.001	-0.002	9.149	1.525	1.525	0.000	0.000	0.000	0.000
30	B	41	VAL	0	-0.018	-0.004	11.018	1.362	1.362	0.000	0.000	0.000	0.000
31	B	42	ALA	0	0.039	0.044	13.763	0.915	0.915	0.000	0.000	0.000	0.000
32	B	43	SER	0	-0.006	-0.003	15.638	0.369	0.369	0.000	0.000	0.000	0.000
33	B	44	PRO	0	0.022	0.000	18.025	-0.134	-0.134	0.000	0.000	0.000	0.000
34	B	45	GLN	0	-0.022	-0.010	18.908	0.077	0.077	0.000	0.000	0.000	0.000
35	B	46	ASP	-1	-0.852	-0.903	20.376	-12.638	-12.638	0.000	0.000	0.000	0.000
36	B	47	LEU	0	0.063	0.030	14.382	0.064	0.064	0.000	0.000	0.000	0.000
37	B	48	SER	0	-0.065	-0.053	18.646	-0.117	-0.117	0.000	0.000	0.000	0.000
38	B	49	VAL	0	-0.033	-0.014	21.021	0.113	0.113	0.000	0.000	0.000	0.000
39	B	50	ALA	0	0.011	0.012	19.791	0.097	0.097	0.000	0.000	0.000	0.000
40	B	51	ALA	0	0.048	0.026	17.684	-0.252	-0.252	0.000	0.000	0.000	0.000
41	B	52	GLY	0	0.006	0.016	19.696	-0.007	-0.007	0.000	0.000	0.000	0.000
42	B	53	ILE	0	-0.081	-0.031	16.787	-0.058	-0.058	0.000	0.000	0.000	0.000
43	B	54	PRO	0	0.028	0.013	20.729	0.319	0.319	0.000	0.000	0.000	0.000
44	B	55	LEU	0	0.080	0.026	20.419	-0.489	-0.489	0.000	0.000	0.000	0.000
45	B	56	SER	0	-0.020	-0.009	19.985	-0.451	-0.451	0.000	0.000	0.000	0.000
46	B	57	THR	0	0.009	-0.003	16.591	-0.461	-0.461	0.000	0.000	0.000	0.000
47	B	58	ALA	0	0.043	0.031	15.747	-0.875	-0.875	0.000	0.000	0.000	0.000
48	B	59	GLN	0	0.016	-0.007	15.265	-1.032	-1.032	0.000	0.000	0.000	0.000
49	B	60	LYS	1	0.805	0.909	13.649	16.091	16.091	0.000	0.000	0.000	0.000
50	B	61	ILE	0	0.045	0.014	10.654	-0.728	-0.728	0.000	0.000	0.000	0.000
51	B	62	ILE	0	0.003	0.016	10.280	-1.277	-1.277	0.000	0.000	0.000	0.000
52	B	63	LYS	1	0.742	0.858	11.227	16.651	16.651	0.000	0.000	0.000	0.000
53	B	64	GLU	-1	-0.801	-0.913	8.955	-19.415	-19.415	0.000	0.000	0.000	0.000
54	B	65	ALA	0	0.009	0.006	6.315	-2.001	-2.001	0.000	0.000	0.000	0.000
55	B	66	ARG	1	0.830	0.915	6.783	15.495	15.495	0.000	0.000	0.000	0.000
56	B	67	ASP	-1	-0.792	-0.879	8.852	-18.751	-18.751	0.000	0.000	0.000	0.000
57	B	68	ALA	0	-0.052	-0.025	3.382	-0.332	-0.164	0.005	-0.040	-0.132	0.000
58	B	69	LEU	0	-0.013	-0.004	4.069	-2.513	-2.192	0.000	-0.037	-0.285	0.000
59	B	70	ASP	-1	-0.827	-0.896	6.702	-17.899	-17.899	0.000	0.000	0.000	0.000
60	B	71	ILE	0	-0.032	-0.002	9.640	1.624	1.624	0.000	0.000	0.000	0.000
61	B	72	ARG	1	0.747	0.848	11.859	17.320	17.320	0.000	0.000	0.000	0.000
62	B	73	PHE	0	-0.011	-0.011	14.807	0.239	0.239	0.000	0.000	0.000	0.000
63	B	74	LYS	1	0.816	0.906	13.819	17.248	17.248	0.000	0.000	0.000	0.000
64	B	75	THR	0	-0.032	-0.046	19.283	0.699	0.699	0.000	0.000	0.000	0.000
65	B	76	ALA	0	0.057	0.009	21.965	-0.356	-0.356	0.000	0.000	0.000	0.000
66	B	77	LEU	0	-0.024	-0.012	24.176	-0.045	-0.045	0.000	0.000	0.000	0.000
67	B	78	GLU	-1	-0.750	-0.833	18.104	-14.314	-14.314	0.000	0.000	0.000	0.000
68	B	79	VAL	0	0.060	0.030	19.143	-0.288	-0.288	0.000	0.000	0.000	0.000
69	B	80	LYS	1	0.941	0.968	20.438	10.377	10.377	0.000	0.000	0.000	0.000
70	B	81	LYS	1	0.944	0.957	20.564	12.457	12.457	0.000	0.000	0.000	0.000
71	B	82	GLU	-1	-0.848	-0.916	15.795	-16.594	-16.594	0.000	0.000	0.000	0.000
72	B	83	ARG	1	0.956	0.986	17.627	13.808	13.808	0.000	0.000	0.000	0.000
73	B	84	MET	0	-0.054	-0.015	20.573	0.470	0.470	0.000	0.000	0.000	0.000
74	B	85	ASN	0	0.000	0.009	19.568	0.440	0.440	0.000	0.000	0.000	0.000
75	B	86	VAL	0	0.055	0.023	22.453	0.099	0.099	0.000	0.000	0.000	0.000
76	B	87	LYS	1	0.783	0.893	20.337	12.504	12.504	0.000	0.000	0.000	0.000
77	B	88	LYS	1	0.790	0.892	23.740	10.730	10.730	0.000	0.000	0.000	0.000
78	B	89	ILE	0	-0.019	0.002	24.369	-0.441	-0.441	0.000	0.000	0.000	0.000
79	B	90	SER	0	-0.005	-0.024	26.452	0.465	0.465	0.000	0.000	0.000	0.000
80	B	91	THR	0	-0.034	-0.077	28.316	0.113	0.113	0.000	0.000	0.000	0.000
81	B	92	GLY	0	-0.001	0.003	30.587	0.196	0.196	0.000	0.000	0.000	0.000
82	B	93	SER	0	-0.102	-0.061	31.532	0.185	0.185	0.000	0.000	0.000	0.000
83	B	94	GLN	0	0.027	-0.012	30.183	-0.262	-0.262	0.000	0.000	0.000	0.000
84	B	95	ALA	0	0.001	0.002	32.312	-0.012	-0.012	0.000	0.000	0.000	0.000
85	B	96	LEU	0	-0.023	-0.015	35.253	0.138	0.138	0.000	0.000	0.000	0.000
86	B	97	ASP	-1	-0.701	-0.814	30.040	-10.099	-10.099	0.000	0.000	0.000	0.000
87	B	98	GLY	0	-0.007	0.003	32.150	-0.124	-0.124	0.000	0.000	0.000	0.000
88	B	99	LEU	0	-0.056	-0.023	33.637	0.053	0.053	0.000	0.000	0.000	0.000
89	B	100	LEU	0	-0.035	-0.008	32.830	0.133	0.133	0.000	0.000	0.000	0.000
90	B	101	ALA	0	0.003	-0.002	32.074	-0.228	-0.228	0.000	0.000	0.000	0.000
91	B	102	GLY	0	-0.004	-0.011	28.246	-0.301	-0.301	0.000	0.000	0.000	0.000
92	B	103	GLY	0	0.012	0.010	27.941	-0.328	-0.328	0.000	0.000	0.000	0.000
93	B	104	ILE	0	-0.013	-0.010	30.067	0.167	0.167	0.000	0.000	0.000	0.000
94	B	105	GLU	-1	-0.787	-0.878	28.443	-10.224	-10.224	0.000	0.000	0.000	0.000
95	B	106	THR	0	-0.038	-0.026	24.728	0.289	0.289	0.000	0.000	0.000	0.000
96	B	107	ARG	1	0.820	0.914	24.228	11.187	11.187	0.000	0.000	0.000	0.000
97	B	108	THR	0	-0.046	-0.014	30.194	0.386	0.386	0.000	0.000	0.000	0.000
98	B	109	MET	0	0.010	0.001	33.177	-0.067	-0.067	0.000	0.000	0.000	0.000
99	B	110	THR	0	-0.017	-0.005	34.890	0.109	0.109	0.000	0.000	0.000	0.000
100	B	111	GLU	-1	-0.836	-0.904	37.142	-6.911	-6.911	0.000	0.000	0.000	0.000
101	B	112	PHE	0	0.046	0.021	35.927	0.048	0.048	0.000	0.000	0.000	0.000
102	B	113	PHE	0	-0.010	-0.022	41.449	0.133	0.133	0.000	0.000	0.000	0.000
103	B	114	GLY	0	0.082	0.037	45.277	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	115	GLU	-1	-0.862	-0.909	47.834	-6.079	-6.079	0.000	0.000	0.000	0.000
105	B	116	PHE	0	0.084	0.056	47.910	-0.158	-0.158	0.000	0.000	0.000	0.000
106	B	117	GLY	0	0.011	0.000	46.757	0.091	0.091	0.000	0.000	0.000	0.000
107	B	118	SER	0	-0.038	-0.029	45.973	-0.115	-0.115	0.000	0.000	0.000	0.000
108	B	119	GLY	0	0.084	0.024	42.288	-0.065	-0.065	0.000	0.000	0.000	0.000
109	B	120	LYS	1	0.799	0.904	40.808	6.864	6.864	0.000	0.000	0.000	0.000
110	B	121	THR	0	-0.005	-0.023	39.559	-0.122	-0.122	0.000	0.000	0.000	0.000
111	B	122	GLN	0	-0.021	-0.003	38.811	-0.141	-0.141	0.000	0.000	0.000	0.000
112	B	123	LEU	0	0.061	0.033	35.553	-0.225	-0.225	0.000	0.000	0.000	0.000
113	B	124	CYS	0	-0.028	-0.001	34.661	-0.289	-0.289	0.000	0.000	0.000	0.000
114	B	125	HIS	0	-0.012	0.012	34.023	-0.136	-0.136	0.000	0.000	0.000	0.000
115	B	126	GLN	0	0.096	0.029	30.285	0.048	0.048	0.000	0.000	0.000	0.000
116	B	127	LEU	0	0.008	0.000	30.280	-0.337	-0.337	0.000	0.000	0.000	0.000
117	B	128	SER	0	-0.027	-0.030	28.985	-0.338	-0.338	0.000	0.000	0.000	0.000
118	B	129	VAL	0	-0.003	0.012	27.580	-0.227	-0.227	0.000	0.000	0.000	0.000
119	B	130	ASN	0	0.018	-0.020	26.255	-0.444	-0.444	0.000	0.000	0.000	0.000
120	B	131	VAL	0	-0.015	-0.009	24.311	-0.483	-0.483	0.000	0.000	0.000	0.000
121	B	132	GLN	0	0.007	0.004	22.521	-0.828	-0.828	0.000	0.000	0.000	0.000
122	B	133	LEU	0	-0.014	0.008	21.160	-0.682	-0.682	0.000	0.000	0.000	0.000
123	B	134	PRO	0	0.022	0.018	16.612	0.038	0.038	0.000	0.000	0.000	0.000
124	B	135	PRO	0	0.037	0.004	16.196	0.487	0.487	0.000	0.000	0.000	0.000
125	B	136	GLU	-1	-0.874	-0.920	16.660	-16.808	-16.808	0.000	0.000	0.000	0.000
126	B	137	LYS	1	0.823	0.893	18.408	16.324	16.324	0.000	0.000	0.000	0.000
127	B	138	GLY	0	0.016	0.021	21.694	0.600	0.600	0.000	0.000	0.000	0.000
128	B	139	GLY	0	0.016	0.012	21.710	0.734	0.734	0.000	0.000	0.000	0.000
129	B	140	LEU	0	-0.074	-0.050	19.981	-0.424	-0.424	0.000	0.000	0.000	0.000
130	B	141	SER	0	-0.060	-0.022	17.301	-0.800	-0.800	0.000	0.000	0.000	0.000
131	B	142	GLY	0	0.003	0.012	19.271	-0.328	-0.328	0.000	0.000	0.000	0.000
132	B	143	LYS	1	0.855	0.910	21.905	12.109	12.109	0.000	0.000	0.000	0.000
133	B	144	ALA	0	-0.014	-0.010	25.290	0.058	0.058	0.000	0.000	0.000	0.000
134	B	145	VAL	0	0.011	0.007	28.907	0.063	0.063	0.000	0.000	0.000	0.000
135	B	146	TYR	0	0.009	-0.010	32.184	0.137	0.137	0.000	0.000	0.000	0.000
136	B	147	ILE	0	0.034	0.018	35.448	0.159	0.159	0.000	0.000	0.000	0.000
137	B	148	ASP	-1	-0.754	-0.870	38.651	-7.188	-7.188	0.000	0.000	0.000	0.000
138	B	149	THR	0	-0.002	-0.008	41.710	0.147	0.147	0.000	0.000	0.000	0.000
139	B	150	GLU	-1	-0.794	-0.861	45.240	-6.349	-6.349	0.000	0.000	0.000	0.000
140	B	151	GLY	0	-0.058	-0.037	45.037	0.148	0.148	0.000	0.000	0.000	0.000
141	B	152	THR	0	-0.049	-0.024	43.579	-0.032	-0.032	0.000	0.000	0.000	0.000
142	B	153	PHE	0	0.006	0.003	35.249	-0.058	-0.058	0.000	0.000	0.000	0.000
143	B	154	ARG	1	0.787	0.875	39.458	7.420	7.420	0.000	0.000	0.000	0.000
144	B	155	TRP	0	0.083	0.044	36.682	-0.205	-0.205	0.000	0.000	0.000	0.000
145	B	156	GLU	-1	-0.738	-0.866	36.422	-7.727	-7.727	0.000	0.000	0.000	0.000
146	B	157	ARG	1	0.823	0.911	37.065	7.646	7.646	0.000	0.000	0.000	0.000
147	B	158	ILE	0	0.004	0.005	31.899	-0.142	-0.142	0.000	0.000	0.000	0.000
148	B	159	GLU	-1	-0.807	-0.892	32.636	-8.869	-8.869	0.000	0.000	0.000	0.000
149	B	160	ASN	0	0.010	-0.003	33.172	-0.296	-0.296	0.000	0.000	0.000	0.000
150	B	161	MET	0	-0.059	-0.003	32.097	-0.117	-0.117	0.000	0.000	0.000	0.000
151	B	162	ALA	0	0.021	0.019	29.075	-0.273	-0.273	0.000	0.000	0.000	0.000
152	B	163	LYS	1	0.861	0.915	28.984	8.366	8.366	0.000	0.000	0.000	0.000
153	B	164	ALA	0	-0.043	-0.005	30.448	-0.216	-0.216	0.000	0.000	0.000	0.000
154	B	165	LEU	0	-0.054	-0.029	26.558	-0.066	-0.066	0.000	0.000	0.000	0.000
155	B	166	GLY	0	-0.038	-0.006	25.730	-0.497	-0.497	0.000	0.000	0.000	0.000
156	B	167	LEU	0	-0.068	-0.033	23.412	-0.508	-0.508	0.000	0.000	0.000	0.000
157	B	168	ASP	-1	-0.867	-0.936	24.539	-11.312	-11.312	0.000	0.000	0.000	0.000
158	B	169	ILE	0	0.014	-0.004	26.278	0.006	0.006	0.000	0.000	0.000	0.000
159	B	170	ASP	-1	-0.866	-0.930	28.814	-9.815	-9.815	0.000	0.000	0.000	0.000
160	B	171	ASN	0	-0.006	-0.005	22.426	-0.023	-0.023	0.000	0.000	0.000	0.000
161	B	172	VAL	0	-0.022	-0.008	26.133	0.027	0.027	0.000	0.000	0.000	0.000
162	B	173	MET	0	-0.045	-0.027	27.588	0.241	0.241	0.000	0.000	0.000	0.000
163	B	174	ASN	0	-0.034	-0.007	25.821	0.417	0.417	0.000	0.000	0.000	0.000
164	B	175	ASN	0	-0.066	-0.031	23.609	-0.035	-0.035	0.000	0.000	0.000	0.000
165	B	176	ILE	0	-0.045	-0.028	26.940	-0.011	-0.011	0.000	0.000	0.000	0.000
166	B	177	TYR	0	-0.010	-0.011	26.820	0.309	0.309	0.000	0.000	0.000	0.000
167	B	178	TYR	0	-0.053	-0.055	32.337	0.143	0.143	0.000	0.000	0.000	0.000
168	B	179	ILE	0	0.002	0.000	36.060	0.085	0.085	0.000	0.000	0.000	0.000
169	B	180	ARG	1	0.845	0.942	39.278	6.656	6.656	0.000	0.000	0.000	0.000
170	B	181	ALA	0	0.026	0.009	42.862	0.054	0.054	0.000	0.000	0.000	0.000
171	B	182	ILE	0	-0.029	-0.020	44.398	0.091	0.091	0.000	0.000	0.000	0.000
172	B	183	ASN	0	-0.011	-0.033	47.985	0.040	0.040	0.000	0.000	0.000	0.000
173	B	184	THR	0	-0.032	-0.045	47.697	-0.151	-0.151	0.000	0.000	0.000	0.000
174	B	185	ASP	-1	-0.817	-0.889	47.210	-6.126	-6.126	0.000	0.000	0.000	0.000
175	B	186	HIS	0	0.044	0.028	43.452	-0.039	-0.039	0.000	0.000	0.000	0.000
176	B	187	GLN	0	-0.040	-0.043	43.388	-0.062	-0.062	0.000	0.000	0.000	0.000
177	B	188	ILE	0	-0.048	-0.034	42.428	-0.167	-0.167	0.000	0.000	0.000	0.000
178	B	189	ALA	0	0.019	0.014	42.283	-0.132	-0.132	0.000	0.000	0.000	0.000
179	B	190	ILE	0	0.028	0.017	38.382	-0.154	-0.154	0.000	0.000	0.000	0.000
180	B	191	VAL	0	-0.049	-0.035	37.883	-0.227	-0.227	0.000	0.000	0.000	0.000
181	B	192	ASP	-1	-0.851	-0.904	37.489	-7.615	-7.615	0.000	0.000	0.000	0.000
182	B	193	ASP	-1	-0.859	-0.927	36.847	-7.814	-7.814	0.000	0.000	0.000	0.000
183	B	194	LEU	0	-0.061	-0.042	33.466	-0.297	-0.297	0.000	0.000	0.000	0.000
184	B	195	GLN	0	-0.041	-0.027	32.278	-0.324	-0.324	0.000	0.000	0.000	0.000
185	B	196	GLU	-1	-0.844	-0.894	31.745	-8.913	-8.913	0.000	0.000	0.000	0.000
186	B	197	LEU	0	-0.021	-0.008	30.187	-0.340	-0.340	0.000	0.000	0.000	0.000
187	B	198	VAL	0	0.002	-0.014	27.815	-0.336	-0.336	0.000	0.000	0.000	0.000
188	B	199	SER	0	-0.059	-0.017	26.484	-0.502	-0.502	0.000	0.000	0.000	0.000
189	B	200	LYS	1	0.841	0.892	25.717	8.903	8.903	0.000	0.000	0.000	0.000
190	B	201	ASP	-1	-0.737	-0.800	23.726	-12.168	-12.168	0.000	0.000	0.000	0.000
191	B	202	PRO	0	0.006	-0.001	21.395	0.005	0.005	0.000	0.000	0.000	0.000
192	B	203	SER	0	-0.062	-0.052	20.934	-0.247	-0.247	0.000	0.000	0.000	0.000
193	B	204	ILE	0	-0.015	0.011	22.037	-0.037	-0.037	0.000	0.000	0.000	0.000
194	B	205	LYS	1	0.834	0.911	21.807	12.112	12.112	0.000	0.000	0.000	0.000
195	B	206	LEU	0	-0.009	0.007	25.431	0.136	0.136	0.000	0.000	0.000	0.000
196	B	207	ILE	0	0.000	0.007	28.825	0.061	0.061	0.000	0.000	0.000	0.000
197	B	208	VAL	0	-0.005	0.002	32.388	0.070	0.070	0.000	0.000	0.000	0.000
198	B	209	VAL	0	0.027	0.013	35.569	0.101	0.101	0.000	0.000	0.000	0.000
199	B	210	ASP	-1	-0.716	-0.817	39.253	-7.361	-7.361	0.000	0.000	0.000	0.000
200	B	211	SER	0	-0.075	-0.058	41.341	0.110	0.110	0.000	0.000	0.000	0.000
201	B	212	VAL	0	0.051	0.047	42.444	0.174	0.174	0.000	0.000	0.000	0.000
202	B	213	THR	0	-0.035	-0.040	44.366	0.151	0.151	0.000	0.000	0.000	0.000
203	B	214	SER	0	-0.073	-0.061	47.767	0.206	0.206	0.000	0.000	0.000	0.000
204	B	215	HIS	0	0.037	0.007	47.123	0.250	0.250	0.000	0.000	0.000	0.000
205	B	216	PHE	0	0.024	0.000	46.415	0.157	0.157	0.000	0.000	0.000	0.000
206	B	217	ARG	1	0.765	0.865	49.644	6.267	6.267	0.000	0.000	0.000	0.000
207	B	218	ALA	0	0.003	0.009	53.777	0.119	0.119	0.000	0.000	0.000	0.000
208	B	219	GLU	-1	-0.712	-0.800	52.288	-5.851	-5.851	0.000	0.000	0.000	0.000
209	B	220	TYR	0	-0.047	-0.020	52.741	0.096	0.096	0.000	0.000	0.000	0.000
210	B	221	PRO	0	0.095	0.072	57.203	-0.041	-0.041	0.000	0.000	0.000	0.000
211	B	222	GLY	0	0.068	0.023	59.276	0.055	0.055	0.000	0.000	0.000	0.000
212	B	223	ARG	1	0.937	0.954	60.054	4.787	4.787	0.000	0.000	0.000	0.000
213	B	224	GLU	-1	-0.923	-0.954	61.535	-4.922	-4.922	0.000	0.000	0.000	0.000
214	B	225	ASN	0	0.005	0.003	58.950	-0.003	-0.003	0.000	0.000	0.000	0.000
215	B	226	LEU	0	-0.023	-0.005	55.703	-0.104	-0.104	0.000	0.000	0.000	0.000
216	B	227	ALA	0	0.036	0.011	55.874	-0.109	-0.109	0.000	0.000	0.000	0.000
217	B	228	VAL	0	0.034	0.016	55.459	-0.101	-0.101	0.000	0.000	0.000	0.000
218	B	229	ARG	1	0.820	0.901	52.544	5.477	5.477	0.000	0.000	0.000	0.000
219	B	230	GLN	0	0.012	0.007	50.332	-0.162	-0.162	0.000	0.000	0.000	0.000
220	B	231	GLN	0	0.028	0.023	50.505	-0.218	-0.218	0.000	0.000	0.000	0.000
221	B	232	LYS	1	0.809	0.894	50.293	5.876	5.876	0.000	0.000	0.000	0.000
222	B	233	LEU	0	-0.002	0.009	46.324	-0.120	-0.120	0.000	0.000	0.000	0.000
223	B	234	ASN	0	0.006	-0.022	46.053	-0.249	-0.249	0.000	0.000	0.000	0.000
224	B	235	LYS	1	0.886	0.947	45.012	6.106	6.106	0.000	0.000	0.000	0.000
225	B	236	HIS	0	0.044	0.026	42.039	-0.141	-0.141	0.000	0.000	0.000	0.000
226	B	237	LEU	0	0.006	-0.009	41.532	-0.173	-0.173	0.000	0.000	0.000	0.000
227	B	238	HIS	0	0.006	0.008	40.316	-0.169	-0.169	0.000	0.000	0.000	0.000
228	B	239	GLN	0	-0.064	-0.033	38.464	-0.046	-0.046	0.000	0.000	0.000	0.000
229	B	240	LEU	0	0.005	0.006	36.814	-0.231	-0.231	0.000	0.000	0.000	0.000
230	B	241	THR	0	0.024	0.007	35.466	-0.233	-0.233	0.000	0.000	0.000	0.000
231	B	242	ARG	1	0.872	0.921	34.755	8.049	8.049	0.000	0.000	0.000	0.000
232	B	243	LEU	0	-0.005	0.005	32.289	-0.227	-0.227	0.000	0.000	0.000	0.000
233	B	244	ALA	0	0.032	0.018	31.089	-0.323	-0.323	0.000	0.000	0.000	0.000
234	B	245	GLU	-1	-0.870	-0.929	29.889	-8.766	-8.766	0.000	0.000	0.000	0.000
235	B	246	VAL	0	-0.074	-0.031	29.695	-0.310	-0.310	0.000	0.000	0.000	0.000
236	B	247	TYR	0	-0.011	-0.010	27.328	-0.271	-0.271	0.000	0.000	0.000	0.000
237	B	248	ASP	-1	-0.875	-0.917	22.886	-12.714	-12.714	0.000	0.000	0.000	0.000
238	B	249	ILE	0	0.030	0.025	25.336	-0.412	-0.412	0.000	0.000	0.000	0.000
239	B	250	ALA	0	0.022	0.028	27.889	0.250	0.250	0.000	0.000	0.000	0.000
240	B	251	VAL	0	0.012	-0.004	29.820	0.027	0.027	0.000	0.000	0.000	0.000
241	B	252	ILE	0	-0.006	0.000	33.367	0.132	0.132	0.000	0.000	0.000	0.000
242	B	253	ILE	0	0.019	0.010	35.875	0.119	0.119	0.000	0.000	0.000	0.000
243	B	254	THR	0	0.029	-0.016	39.571	0.069	0.069	0.000	0.000	0.000	0.000
244	B	255	ASN	0	-0.011	-0.005	42.191	0.185	0.185	0.000	0.000	0.000	0.000
245	B	256	GLN	0	0.069	0.033	46.005	-0.081	-0.081	0.000	0.000	0.000	0.000
246	B	257	VAL	0	-0.025	-0.008	48.865	0.117	0.117	0.000	0.000	0.000	0.000
247	B	281	PRO	0	-0.042	-0.040	40.630	0.014	0.014	0.000	0.000	0.000	0.000
248	B	282	GLY	0	0.049	0.017	37.546	-0.183	-0.183	0.000	0.000	0.000	0.000
249	B	283	ILE	0	0.021	0.026	34.661	0.050	0.050	0.000	0.000	0.000	0.000
250	B	284	ARG	1	0.788	0.881	38.939	6.845	6.845	0.000	0.000	0.000	0.000
251	B	285	ILE	0	0.012	0.005	38.116	0.069	0.069	0.000	0.000	0.000	0.000
252	B	286	GLN	0	0.018	0.022	42.330	0.049	0.049	0.000	0.000	0.000	0.000
253	B	287	LEU	0	-0.030	-0.013	40.932	-0.099	-0.099	0.000	0.000	0.000	0.000
254	B	288	LYS	1	0.822	0.893	45.087	6.626	6.626	0.000	0.000	0.000	0.000
255	B	289	LYS	1	0.852	0.912	46.970	6.062	6.062	0.000	0.000	0.000	0.000
256	B	290	SER	0	0.019	0.010	47.506	0.045	0.045	0.000	0.000	0.000	0.000
257	B	291	ARG	1	0.786	0.847	48.047	6.616	6.616	0.000	0.000	0.000	0.000
258	B	292	GLY	0	0.041	0.028	48.424	-0.123	-0.123	0.000	0.000	0.000	0.000
259	B	293	ASN	0	0.000	-0.006	42.849	0.153	0.153	0.000	0.000	0.000	0.000
260	B	294	ARG	1	0.886	0.934	44.072	6.885	6.885	0.000	0.000	0.000	0.000
261	B	295	ARG	1	0.739	0.863	42.870	7.016	7.016	0.000	0.000	0.000	0.000
262	B	296	ILE	0	-0.002	0.006	43.587	-0.107	-0.107	0.000	0.000	0.000	0.000
263	B	297	ALA	0	0.012	0.002	40.790	0.050	0.050	0.000	0.000	0.000	0.000
264	B	298	ARG	1	0.746	0.826	42.778	6.712	6.712	0.000	0.000	0.000	0.000
265	B	299	VAL	0	0.062	0.042	40.017	-0.002	-0.002	0.000	0.000	0.000	0.000
266	B	300	VAL	0	-0.080	-0.041	42.617	0.198	0.198	0.000	0.000	0.000	0.000
267	B	301	ASP	-1	-0.869	-0.927	43.508	-6.810	-6.810	0.000	0.000	0.000	0.000
268	B	302	ALA	0	0.062	0.020	38.740	-0.141	-0.141	0.000	0.000	0.000	0.000
269	B	303	PRO	0	-0.017	-0.003	40.215	-0.065	-0.065	0.000	0.000	0.000	0.000
270	B	304	HIS	0	-0.049	-0.018	33.506	0.283	0.283	0.000	0.000	0.000	0.000
271	B	305	LEU	0	-0.025	0.000	34.532	-0.218	-0.218	0.000	0.000	0.000	0.000
272	B	306	PRO	0	-0.014	-0.016	36.909	0.213	0.213	0.000	0.000	0.000	0.000
273	B	307	GLU	-1	-0.802	-0.869	40.095	-6.827	-6.827	0.000	0.000	0.000	0.000
274	B	308	GLY	0	0.004	0.002	43.172	-0.020	-0.020	0.000	0.000	0.000	0.000
275	B	309	GLU	-1	-0.843	-0.913	43.649	-6.535	-6.535	0.000	0.000	0.000	0.000
276	B	310	VAL	0	0.010	0.010	38.504	-0.030	-0.030	0.000	0.000	0.000	0.000
277	B	311	VAL	0	-0.037	-0.018	41.740	0.119	0.119	0.000	0.000	0.000	0.000
278	B	312	PHE	0	0.005	0.005	38.369	-0.167	-0.167	0.000	0.000	0.000	0.000
279	B	313	ALA	0	0.010	-0.008	39.306	0.282	0.282	0.000	0.000	0.000	0.000
280	B	314	LEU	0	-0.061	-0.013	39.246	-0.214	-0.214	0.000	0.000	0.000	0.000
281	B	315	THR	0	-0.017	-0.028	37.771	0.148	0.148	0.000	0.000	0.000	0.000
282	B	316	GLU	-1	-0.916	-0.954	39.145	-7.508	-7.508	0.000	0.000	0.000	0.000
283	B	317	GLU	-1	-0.880	-0.955	34.339	-8.524	-8.524	0.000	0.000	0.000	0.000
284	B	318	GLY	0	-0.003	-0.010	34.100	-0.323	-0.323	0.000	0.000	0.000	0.000
285	B	319	ILE	0	-0.077	-0.023	34.679	0.286	0.286	0.000	0.000	0.000	0.000
286	B	320	ARG	1	0.900	0.959	31.637	9.234	9.234	0.000	0.000	0.000	0.000
287	B	321	ASP	-1	-0.714	-0.833	34.125	-8.926	-8.926	0.000	0.000	0.000	0.000
288	B	322	ALA	0	-0.062	-0.034	37.140	0.084	0.084	0.000	0.000	0.000	0.000
289	B	323	GLU	-1	-0.829	-0.892	39.767	-7.983	-7.983	0.000	0.000	0.000	0.000
290	B	324	GLU	-1	-0.813	-0.841	41.283	-6.511	-6.511	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:12:LYS)