FMO DATABASE

FMODB ID: G51K1

Calculation Name: 3KD8-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KD8

Chain ID: B

ChEMBL ID:

UniProt ID: Q9HL27

Base Structure: X-ray

Registration Date: 2023-09-24

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	367
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5573173.966939
FMO2-HF: Nuclear repulsion	5430411.606397
FMO2-HF: Total energy	-142762.360542
FMO2-MP2: Total energy	-143174.433861

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:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-18.261	-12.354	9.58	-4.718	-10.771	-0.053

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.083 / q_NPA : -0.041

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	3	SER	0	0.008	-0.025	2.553	-3.314	-1.883	3.845	-1.133	-4.143	-0.013
4	B	4	ILE	0	0.015	0.017	3.404	-0.063	-0.072	0.045	0.284	-0.321	0.001
5	B	5	ILE	0	-0.010	0.012	6.561	-0.127	-0.127	0.000	0.000	0.000	0.000
6	B	6	LEU	0	0.004	-0.004	9.597	0.059	0.059	0.000	0.000	0.000	0.000
7	B	7	ILE	0	-0.021	-0.030	12.667	0.004	0.004	0.000	0.000	0.000	0.000
8	B	8	VAL	0	-0.002	0.001	15.932	0.015	0.015	0.000	0.000	0.000	0.000
9	B	9	LEU	0	-0.037	-0.039	19.031	0.010	0.010	0.000	0.000	0.000	0.000
10	B	10	ASP	-1	-0.819	-0.911	22.277	-0.187	-0.187	0.000	0.000	0.000	0.000
11	B	11	GLY	0	-0.005	-0.001	24.777	0.011	0.011	0.000	0.000	0.000	0.000
12	B	12	LEU	0	0.002	-0.013	23.775	0.010	0.010	0.000	0.000	0.000	0.000
13	B	13	GLY	0	0.007	-0.003	27.492	0.001	0.001	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.853	-0.902	29.798	-0.096	-0.096	0.000	0.000	0.000	0.000
15	B	15	ARG	1	0.992	1.002	33.328	0.081	0.081	0.000	0.000	0.000	0.000
16	B	16	PRO	0	0.031	0.024	36.610	0.000	0.000	0.000	0.000	0.000	0.000
17	B	17	GLY	0	0.042	0.018	38.056	0.000	0.000	0.000	0.000	0.000	0.000
18	B	18	SER	0	0.018	-0.003	40.814	0.001	0.001	0.000	0.000	0.000	0.000
19	B	19	ASP	-1	-0.901	-0.945	41.455	-0.048	-0.048	0.000	0.000	0.000	0.000
20	B	20	LEU	0	-0.037	-0.005	36.211	0.002	0.002	0.000	0.000	0.000	0.000
21	B	21	GLN	0	-0.065	-0.033	39.885	0.000	0.000	0.000	0.000	0.000	0.000
22	B	22	ASN	0	-0.022	-0.016	41.254	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	23	ARG	1	0.905	0.970	36.081	0.043	0.043	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.001	-0.040	32.007	0.002	0.002	0.000	0.000	0.000	0.000
25	B	25	PRO	0	0.027	-0.008	32.013	0.004	0.004	0.000	0.000	0.000	0.000
26	B	26	LEU	0	0.010	0.019	26.285	0.005	0.005	0.000	0.000	0.000	0.000
27	B	27	GLN	0	0.025	0.001	30.235	0.005	0.005	0.000	0.000	0.000	0.000
28	B	28	ALA	0	-0.097	-0.037	32.480	0.007	0.007	0.000	0.000	0.000	0.000
29	B	29	ALA	0	-0.030	0.002	30.051	0.005	0.005	0.000	0.000	0.000	0.000
30	B	30	PHE	0	-0.024	-0.014	29.783	0.002	0.002	0.000	0.000	0.000	0.000
31	B	31	ARG	1	0.820	0.887	26.357	0.062	0.062	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.003	0.006	26.090	0.000	0.000	0.000	0.000	0.000	0.000
33	B	33	ASN	0	-0.013	-0.034	20.989	0.020	0.020	0.000	0.000	0.000	0.000
34	B	34	LEU	0	0.041	0.010	20.614	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	35	ASN	0	0.021	0.010	22.412	-0.013	-0.013	0.000	0.000	0.000	0.000
36	B	36	TRP	0	0.017	0.023	17.366	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	37	LEU	0	0.018	0.004	16.329	0.008	0.008	0.000	0.000	0.000	0.000
38	B	38	ALA	0	0.024	0.009	19.115	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	39	SER	0	-0.072	-0.032	21.366	0.006	0.006	0.000	0.000	0.000	0.000
40	B	40	HIS	1	0.795	0.887	18.053	-0.018	-0.018	0.000	0.000	0.000	0.000
41	B	41	GLY	0	0.072	0.040	16.586	0.008	0.008	0.000	0.000	0.000	0.000
42	B	42	ILE	0	-0.042	-0.005	14.762	0.013	0.013	0.000	0.000	0.000	0.000
43	B	43	ASN	0	-0.019	-0.050	18.238	-0.031	-0.031	0.000	0.000	0.000	0.000
44	B	44	GLY	0	0.036	0.016	21.180	0.006	0.006	0.000	0.000	0.000	0.000
45	B	45	ILE	0	-0.055	-0.023	23.322	0.001	0.001	0.000	0.000	0.000	0.000
46	B	46	MET	0	-0.035	-0.008	20.674	-0.010	-0.010	0.000	0.000	0.000	0.000
47	B	47	HIS	0	-0.010	-0.024	23.520	0.023	0.023	0.000	0.000	0.000	0.000
48	B	48	PRO	0	0.057	0.004	24.639	-0.018	-0.018	0.000	0.000	0.000	0.000
49	B	49	ILE	0	-0.007	0.011	24.899	0.009	0.009	0.000	0.000	0.000	0.000
50	B	58	ASP	-1	-0.911	-0.968	29.035	-0.172	-0.172	0.000	0.000	0.000	0.000
51	B	59	THR	0	-0.011	-0.001	24.348	-0.025	-0.025	0.000	0.000	0.000	0.000
52	B	60	SER	0	0.036	0.026	21.838	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	61	HIS	1	0.841	0.896	18.560	0.269	0.269	0.000	0.000	0.000	0.000
54	B	62	MET	0	0.035	0.024	18.530	-0.035	-0.035	0.000	0.000	0.000	0.000
55	B	63	SER	0	0.024	-0.007	19.080	-0.039	-0.039	0.000	0.000	0.000	0.000
56	B	64	LEU	0	-0.030	0.003	16.537	-0.020	-0.020	0.000	0.000	0.000	0.000
57	B	65	LEU	0	-0.043	-0.025	13.495	-0.057	-0.057	0.000	0.000	0.000	0.000
58	B	66	GLY	0	0.069	0.050	14.814	-0.064	-0.064	0.000	0.000	0.000	0.000
59	B	67	TYR	0	-0.123	-0.089	15.905	0.012	0.012	0.000	0.000	0.000	0.000
60	B	68	ASP	-1	-0.820	-0.930	19.817	-0.226	-0.226	0.000	0.000	0.000	0.000
61	B	69	PRO	0	0.021	0.004	22.920	0.010	0.010	0.000	0.000	0.000	0.000
62	B	70	LYS	1	0.931	0.968	25.427	0.183	0.183	0.000	0.000	0.000	0.000
63	B	71	VAL	0	-0.060	-0.019	25.056	0.013	0.013	0.000	0.000	0.000	0.000
64	B	72	TYR	0	0.015	-0.006	21.609	-0.012	-0.012	0.000	0.000	0.000	0.000
65	B	73	TYR	0	-0.007	0.012	25.349	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	74	PRO	0	-0.017	-0.008	25.959	0.010	0.010	0.000	0.000	0.000	0.000
67	B	75	GLY	0	0.081	0.040	28.661	0.012	0.012	0.000	0.000	0.000	0.000
68	B	76	ARG	1	0.896	0.932	31.373	0.115	0.115	0.000	0.000	0.000	0.000
69	B	77	GLY	0	0.039	0.021	33.119	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	78	PRO	0	0.039	0.019	29.357	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	79	PHE	0	-0.003	0.009	26.793	-0.009	-0.009	0.000	0.000	0.000	0.000
72	B	80	GLU	-1	-0.820	-0.888	29.816	-0.134	-0.134	0.000	0.000	0.000	0.000
73	B	81	ALA	0	0.075	0.028	30.792	0.000	0.000	0.000	0.000	0.000	0.000
74	B	82	LEU	0	-0.015	0.015	24.433	-0.007	-0.007	0.000	0.000	0.000	0.000
75	B	83	GLY	0	0.007	-0.012	27.325	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	84	LEU	0	-0.097	-0.049	29.185	0.005	0.005	0.000	0.000	0.000	0.000
77	B	85	GLY	0	-0.015	0.003	26.994	0.006	0.006	0.000	0.000	0.000	0.000
78	B	86	MET	0	-0.090	-0.037	28.038	0.004	0.004	0.000	0.000	0.000	0.000
79	B	87	ASP	-1	-0.860	-0.901	24.680	-0.248	-0.248	0.000	0.000	0.000	0.000
80	B	88	ILE	0	-0.004	0.001	25.791	0.014	0.014	0.000	0.000	0.000	0.000
81	B	89	ARG	1	0.915	0.951	23.837	0.219	0.219	0.000	0.000	0.000	0.000
82	B	90	PRO	0	0.017	-0.006	24.346	0.011	0.011	0.000	0.000	0.000	0.000
83	B	91	GLY	0	-0.060	-0.035	27.331	0.005	0.005	0.000	0.000	0.000	0.000
84	B	92	ASP	-1	-0.757	-0.847	29.592	-0.171	-0.171	0.000	0.000	0.000	0.000
85	B	93	LEU	0	-0.033	-0.021	31.992	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	94	ALA	0	-0.006	-0.002	32.506	0.003	0.003	0.000	0.000	0.000	0.000
87	B	95	PHE	0	0.015	0.005	34.600	0.002	0.002	0.000	0.000	0.000	0.000
88	B	96	ARG	1	0.789	0.858	35.032	0.127	0.127	0.000	0.000	0.000	0.000
89	B	97	ALA	0	0.000	-0.021	38.291	0.004	0.004	0.000	0.000	0.000	0.000
90	B	98	ASN	0	-0.051	-0.020	40.959	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	99	PHE	0	0.034	0.027	41.339	0.002	0.002	0.000	0.000	0.000	0.000
92	B	100	ALA	0	-0.036	-0.033	45.728	0.001	0.001	0.000	0.000	0.000	0.000
93	B	101	THR	0	-0.016	-0.033	49.262	0.001	0.001	0.000	0.000	0.000	0.000
94	B	102	ASN	0	-0.064	-0.043	52.963	0.003	0.003	0.000	0.000	0.000	0.000
95	B	103	ARG	1	0.933	0.962	55.003	0.051	0.051	0.000	0.000	0.000	0.000
96	B	104	ASP	-1	-0.871	-0.944	58.692	-0.045	-0.045	0.000	0.000	0.000	0.000
97	B	105	GLY	0	0.016	0.013	57.769	0.000	0.000	0.000	0.000	0.000	0.000
98	B	106	VAL	0	-0.003	0.004	57.436	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	107	ILE	0	0.008	0.011	51.648	0.000	0.000	0.000	0.000	0.000	0.000
100	B	108	VAL	0	-0.003	0.003	54.818	0.001	0.001	0.000	0.000	0.000	0.000
101	B	109	ASP	-1	-0.805	-0.917	51.590	-0.064	-0.064	0.000	0.000	0.000	0.000
102	B	110	ARG	1	0.789	0.873	46.229	0.076	0.076	0.000	0.000	0.000	0.000
103	B	111	ARG	1	0.772	0.875	46.302	0.067	0.067	0.000	0.000	0.000	0.000
104	B	112	ALA	0	0.046	0.045	48.196	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	113	GLY	0	0.035	0.009	50.224	0.000	0.000	0.000	0.000	0.000	0.000
106	B	114	ARG	1	0.784	0.892	46.267	0.073	0.073	0.000	0.000	0.000	0.000
107	B	115	GLU	-1	-0.923	-0.948	46.925	-0.061	-0.061	0.000	0.000	0.000	0.000
108	B	116	ASN	0	-0.046	-0.044	40.863	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	117	LYS	1	0.982	0.990	44.168	0.056	0.056	0.000	0.000	0.000	0.000
110	B	118	GLY	0	0.031	0.005	44.919	0.002	0.002	0.000	0.000	0.000	0.000
111	B	119	ASN	0	0.018	0.019	42.621	0.003	0.003	0.000	0.000	0.000	0.000
112	B	120	GLU	-1	-0.921	-0.951	37.635	-0.101	-0.101	0.000	0.000	0.000	0.000
113	B	121	GLU	-1	-0.836	-0.920	40.524	-0.065	-0.065	0.000	0.000	0.000	0.000
114	B	122	LEU	0	-0.043	-0.014	42.934	0.001	0.001	0.000	0.000	0.000	0.000
115	B	123	ALA	0	-0.014	-0.024	38.912	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	124	ASP	-1	-0.891	-0.952	38.195	-0.107	-0.107	0.000	0.000	0.000	0.000
117	B	125	ALA	0	-0.043	-0.007	40.632	0.000	0.000	0.000	0.000	0.000	0.000
118	B	126	ILE	0	0.007	0.004	41.900	0.003	0.003	0.000	0.000	0.000	0.000
119	B	127	SER	0	-0.034	-0.004	37.967	-0.007	-0.007	0.000	0.000	0.000	0.000
120	B	128	LEU	0	-0.032	-0.014	39.738	0.003	0.003	0.000	0.000	0.000	0.000
121	B	129	ASP	-1	-0.787	-0.895	38.079	-0.114	-0.114	0.000	0.000	0.000	0.000
122	B	130	MET	0	-0.046	-0.021	40.850	0.005	0.005	0.000	0.000	0.000	0.000
123	B	131	GLY	0	0.001	0.007	42.938	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	132	GLU	-1	-0.950	-0.987	39.164	-0.096	-0.096	0.000	0.000	0.000	0.000
125	B	133	TYR	0	-0.030	0.001	37.967	-0.004	-0.004	0.000	0.000	0.000	0.000
126	B	134	SER	0	0.018	0.025	35.201	0.001	0.001	0.000	0.000	0.000	0.000
127	B	135	PHE	0	-0.010	-0.012	37.098	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	136	ARG	1	0.820	0.885	33.367	0.125	0.125	0.000	0.000	0.000	0.000
129	B	137	VAL	0	0.029	0.022	36.235	-0.004	-0.004	0.000	0.000	0.000	0.000
130	B	138	LYS	1	0.918	0.965	33.020	0.122	0.122	0.000	0.000	0.000	0.000
131	B	139	SER	0	0.038	0.006	36.049	0.003	0.003	0.000	0.000	0.000	0.000
132	B	140	GLY	0	-0.015	-0.001	36.116	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	141	VAL	0	0.018	0.002	37.005	0.005	0.005	0.000	0.000	0.000	0.000
134	B	142	GLU	-1	-0.797	-0.880	39.306	-0.084	-0.084	0.000	0.000	0.000	0.000
135	B	143	HIS	0	0.080	0.049	42.896	0.001	0.001	0.000	0.000	0.000	0.000
136	B	144	ARG	1	0.761	0.846	38.496	0.096	0.096	0.000	0.000	0.000	0.000
137	B	145	ALA	0	0.048	0.029	37.955	0.000	0.000	0.000	0.000	0.000	0.000
138	B	146	ALA	0	0.003	0.021	34.598	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	147	LEU	0	-0.006	0.002	36.665	0.002	0.002	0.000	0.000	0.000	0.000
140	B	148	VAL	0	-0.003	0.007	31.393	-0.003	-0.003	0.000	0.000	0.000	0.000
141	B	149	VAL	0	0.012	-0.006	34.587	0.005	0.005	0.000	0.000	0.000	0.000
142	B	150	SER	0	-0.021	-0.032	32.003	-0.008	-0.008	0.000	0.000	0.000	0.000
143	B	151	GLY	0	0.051	0.009	34.203	0.009	0.009	0.000	0.000	0.000	0.000
144	B	152	PRO	0	-0.041	-0.008	35.401	-0.007	-0.007	0.000	0.000	0.000	0.000
145	B	153	ASP	-1	-0.915	-0.966	36.176	-0.113	-0.113	0.000	0.000	0.000	0.000
146	B	154	LEU	0	-0.029	0.005	35.298	0.005	0.005	0.000	0.000	0.000	0.000
147	B	155	SER	0	0.029	0.014	37.107	-0.007	-0.007	0.000	0.000	0.000	0.000
148	B	156	ASP	-1	-0.823	-0.918	35.700	-0.135	-0.135	0.000	0.000	0.000	0.000
149	B	157	MET	0	-0.044	0.007	38.747	0.002	0.002	0.000	0.000	0.000	0.000
150	B	158	ILE	0	-0.048	-0.035	40.955	0.006	0.006	0.000	0.000	0.000	0.000
151	B	159	GLY	0	-0.027	-0.002	43.406	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	160	ASP	-1	-0.811	-0.896	43.465	-0.099	-0.099	0.000	0.000	0.000	0.000
153	B	161	SER	0	0.064	0.021	45.648	0.002	0.002	0.000	0.000	0.000	0.000
154	B	162	ASP	-1	-0.799	-0.874	45.810	-0.078	-0.078	0.000	0.000	0.000	0.000
155	B	163	PRO	0	0.003	0.022	47.802	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	164	HIS	0	-0.082	-0.070	44.703	0.002	0.002	0.000	0.000	0.000	0.000
157	B	165	ARG	1	0.891	0.943	49.669	0.061	0.061	0.000	0.000	0.000	0.000
158	B	166	GLU	-1	-0.768	-0.872	52.128	-0.066	-0.066	0.000	0.000	0.000	0.000
159	B	167	GLY	0	-0.045	-0.026	55.066	0.001	0.001	0.000	0.000	0.000	0.000
160	B	168	LEU	0	-0.015	-0.008	54.931	0.002	0.002	0.000	0.000	0.000	0.000
161	B	169	PRO	0	0.035	0.019	55.311	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	170	PRO	0	-0.046	-0.025	51.030	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	171	GLU	-1	-0.964	-0.971	50.141	-0.064	-0.064	0.000	0.000	0.000	0.000
164	B	172	LYS	1	0.957	0.973	50.226	0.063	0.063	0.000	0.000	0.000	0.000
165	B	173	ILE	0	-0.003	0.005	45.102	0.000	0.000	0.000	0.000	0.000	0.000
166	B	174	ARG	1	0.892	0.932	48.309	0.074	0.074	0.000	0.000	0.000	0.000
167	B	175	PRO	0	0.071	0.039	46.140	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	176	THR	0	-0.063	-0.043	44.200	0.004	0.004	0.000	0.000	0.000	0.000
169	B	177	ASP	-1	-0.759	-0.884	43.846	-0.092	-0.092	0.000	0.000	0.000	0.000
170	B	178	PRO	0	-0.001	0.004	46.117	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	179	SER	0	-0.047	-0.035	41.862	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	180	GLY	0	0.009	-0.002	42.782	-0.004	-0.004	0.000	0.000	0.000	0.000
173	B	181	ASP	-1	-0.914	-0.961	43.920	-0.074	-0.074	0.000	0.000	0.000	0.000
174	B	182	ARG	1	0.903	0.941	43.656	0.082	0.082	0.000	0.000	0.000	0.000
175	B	183	THR	0	0.057	0.021	40.593	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	184	ALA	0	0.023	0.005	43.245	0.000	0.000	0.000	0.000	0.000	0.000
177	B	185	GLU	-1	-0.908	-0.928	46.202	-0.072	-0.072	0.000	0.000	0.000	0.000
178	B	186	VAL	0	0.019	0.006	42.212	0.002	0.002	0.000	0.000	0.000	0.000
179	B	187	MET	0	-0.026	-0.004	40.844	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	188	ASN	0	-0.056	-0.038	45.022	0.002	0.002	0.000	0.000	0.000	0.000
181	B	189	ALA	0	0.057	0.041	47.898	0.002	0.002	0.000	0.000	0.000	0.000
182	B	190	TYR	0	0.008	-0.020	41.776	0.001	0.001	0.000	0.000	0.000	0.000
183	B	191	LEU	0	-0.047	-0.028	44.926	0.001	0.001	0.000	0.000	0.000	0.000
184	B	192	GLU	-1	-1.001	-0.987	47.519	-0.059	-0.059	0.000	0.000	0.000	0.000
185	B	193	GLU	-1	-0.780	-0.878	47.829	-0.065	-0.065	0.000	0.000	0.000	0.000
186	B	194	ALA	0	-0.006	0.003	45.666	0.002	0.002	0.000	0.000	0.000	0.000
187	B	195	ARG	1	0.849	0.894	47.600	0.069	0.069	0.000	0.000	0.000	0.000
188	B	196	ARG	1	0.838	0.912	50.661	0.065	0.065	0.000	0.000	0.000	0.000
189	B	197	ILE	0	-0.025	-0.018	46.908	0.002	0.002	0.000	0.000	0.000	0.000
190	B	198	LEU	0	-0.036	-0.019	45.809	0.002	0.002	0.000	0.000	0.000	0.000
191	B	199	SER	0	-0.035	-0.026	49.863	0.002	0.002	0.000	0.000	0.000	0.000
192	B	200	ASP	-1	-0.886	-0.923	53.104	-0.051	-0.051	0.000	0.000	0.000	0.000
193	B	201	HIS	0	0.067	0.057	46.304	0.004	0.004	0.000	0.000	0.000	0.000
194	B	202	ARG	1	0.894	0.928	47.721	0.063	0.063	0.000	0.000	0.000	0.000
195	B	203	VAL	0	-0.006	0.002	47.490	0.002	0.002	0.000	0.000	0.000	0.000
196	B	204	ASN	0	-0.013	-0.043	49.745	0.002	0.002	0.000	0.000	0.000	0.000
197	B	205	LYS	1	0.814	0.908	52.795	0.053	0.053	0.000	0.000	0.000	0.000
198	B	206	GLU	-1	-0.867	-0.951	53.756	-0.045	-0.045	0.000	0.000	0.000	0.000
199	B	207	ARG	1	0.833	0.927	47.577	0.068	0.068	0.000	0.000	0.000	0.000
200	B	208	VAL	0	0.029	0.016	54.777	0.001	0.001	0.000	0.000	0.000	0.000
201	B	209	LYS	1	0.911	0.978	57.976	0.043	0.043	0.000	0.000	0.000	0.000
202	B	210	ASN	0	-0.099	-0.067	56.578	0.003	0.003	0.000	0.000	0.000	0.000
203	B	211	GLY	0	0.008	0.019	58.606	0.000	0.000	0.000	0.000	0.000	0.000
204	B	212	ARG	1	0.850	0.936	53.117	0.050	0.050	0.000	0.000	0.000	0.000
205	B	213	LEU	0	0.009	0.005	53.220	0.001	0.001	0.000	0.000	0.000	0.000
206	B	214	PRO	0	0.004	0.014	52.278	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	215	GLY	0	0.042	0.031	48.485	0.000	0.000	0.000	0.000	0.000	0.000
208	B	216	ASN	0	-0.002	-0.008	49.096	-0.002	-0.002	0.000	0.000	0.000	0.000
209	B	217	GLU	-1	-0.749	-0.824	49.140	-0.068	-0.068	0.000	0.000	0.000	0.000
210	B	218	LEU	0	0.038	0.020	41.510	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	219	LEU	0	-0.054	-0.028	45.882	0.000	0.000	0.000	0.000	0.000	0.000
212	B	220	VAL	0	0.044	0.025	41.182	-0.004	-0.004	0.000	0.000	0.000	0.000
213	B	221	ARG	1	0.916	0.939	40.646	0.103	0.103	0.000	0.000	0.000	0.000
214	B	222	SER	0	-0.097	-0.061	38.051	-0.006	-0.006	0.000	0.000	0.000	0.000
215	B	223	ALA	0	0.043	0.035	37.532	-0.006	-0.006	0.000	0.000	0.000	0.000
216	B	224	GLY	0	0.016	0.007	34.367	0.000	0.000	0.000	0.000	0.000	0.000
217	B	225	LYS	1	0.830	0.917	32.558	0.145	0.145	0.000	0.000	0.000	0.000
218	B	226	VAL	0	-0.041	-0.002	26.865	-0.006	-0.006	0.000	0.000	0.000	0.000
219	B	227	PRO	0	0.052	0.031	27.750	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	228	ALA	0	0.023	0.008	25.645	-0.011	-0.011	0.000	0.000	0.000	0.000
221	B	229	ILE	0	-0.012	-0.009	20.754	-0.006	-0.006	0.000	0.000	0.000	0.000
222	B	230	PRO	0	-0.014	0.007	18.496	-0.007	-0.007	0.000	0.000	0.000	0.000
223	B	231	SER	0	0.038	0.012	16.314	-0.037	-0.037	0.000	0.000	0.000	0.000
224	B	232	PHE	0	0.072	0.029	8.786	0.024	0.024	0.000	0.000	0.000	0.000
225	B	233	THR	0	-0.045	-0.028	10.503	-0.007	-0.007	0.000	0.000	0.000	0.000
226	B	234	GLU	-1	-0.819	-0.885	12.492	-0.459	-0.459	0.000	0.000	0.000	0.000
227	B	235	LYS	1	0.830	0.930	14.977	0.476	0.476	0.000	0.000	0.000	0.000
228	B	236	ASN	0	-0.014	-0.026	10.552	0.093	0.093	0.000	0.000	0.000	0.000
229	B	237	ARG	1	0.865	0.939	9.419	0.462	0.462	0.000	0.000	0.000	0.000
230	B	238	MET	0	0.029	0.028	5.440	-0.315	-0.315	0.000	0.000	0.000	0.000
231	B	239	LYS	1	0.863	0.928	5.921	1.787	1.787	0.000	0.000	0.000	0.000
232	B	240	GLY	0	0.018	0.005	6.631	-0.251	-0.251	0.000	0.000	0.000	0.000
233	B	241	ALA	0	0.015	0.003	9.198	0.109	0.109	0.000	0.000	0.000	0.000
234	B	242	CYS	0	-0.059	-0.042	11.035	-0.014	-0.014	0.000	0.000	0.000	0.000
235	B	243	VAL	0	0.053	0.039	13.265	0.038	0.038	0.000	0.000	0.000	0.000
236	B	244	VAL	0	-0.015	-0.016	15.801	0.027	0.027	0.000	0.000	0.000	0.000
237	B	245	GLY	0	0.063	0.033	18.964	0.007	0.007	0.000	0.000	0.000	0.000
238	B	246	SER	0	-0.084	-0.038	22.602	0.016	0.016	0.000	0.000	0.000	0.000
239	B	247	PRO	0	0.036	0.007	23.506	-0.018	-0.018	0.000	0.000	0.000	0.000
240	B	248	TRP	0	0.121	0.076	23.867	-0.004	-0.004	0.000	0.000	0.000	0.000
241	B	249	LEU	0	0.004	0.009	19.654	-0.022	-0.022	0.000	0.000	0.000	0.000
242	B	250	LYS	1	0.826	0.899	19.660	0.237	0.237	0.000	0.000	0.000	0.000
243	B	251	GLY	0	0.062	0.024	20.739	-0.006	-0.006	0.000	0.000	0.000	0.000
244	B	252	LEU	0	-0.030	-0.023	19.207	-0.016	-0.016	0.000	0.000	0.000	0.000
245	B	254	ARG	1	0.850	0.908	17.182	0.220	0.220	0.000	0.000	0.000	0.000
246	B	255	LEU	0	-0.001	0.008	19.632	-0.010	-0.010	0.000	0.000	0.000	0.000
247	B	256	LEU	0	-0.074	-0.025	16.382	-0.002	-0.002	0.000	0.000	0.000	0.000
248	B	257	ARG	1	0.840	0.889	15.849	0.380	0.380	0.000	0.000	0.000	0.000
249	B	258	MET	0	-0.027	0.008	11.475	-0.033	-0.033	0.000	0.000	0.000	0.000
250	B	259	ASP	-1	-0.838	-0.892	11.693	-0.624	-0.624	0.000	0.000	0.000	0.000
251	B	260	VAL	0	-0.038	-0.023	13.862	-0.019	-0.019	0.000	0.000	0.000	0.000
252	B	261	PHE	0	-0.009	-0.015	12.165	0.039	0.039	0.000	0.000	0.000	0.000
253	B	262	ASP	-1	-0.847	-0.922	17.007	-0.211	-0.211	0.000	0.000	0.000	0.000
254	B	263	VAL	0	-0.024	-0.006	17.831	0.016	0.016	0.000	0.000	0.000	0.000
255	B	264	PRO	0	0.021	0.014	20.545	0.005	0.005	0.000	0.000	0.000	0.000
256	B	265	GLY	0	0.028	0.015	24.279	0.005	0.005	0.000	0.000	0.000	0.000
257	B	266	ALA	0	0.032	-0.002	23.950	0.004	0.004	0.000	0.000	0.000	0.000
258	B	267	THR	0	-0.075	-0.040	25.834	0.012	0.012	0.000	0.000	0.000	0.000
259	B	268	GLY	0	0.047	0.021	27.704	-0.002	-0.002	0.000	0.000	0.000	0.000
260	B	269	THR	0	-0.025	-0.016	29.097	-0.006	-0.006	0.000	0.000	0.000	0.000
261	B	270	VAL	0	-0.015	0.006	29.770	-0.002	-0.002	0.000	0.000	0.000	0.000
262	B	271	GLY	0	0.052	0.033	27.003	-0.004	-0.004	0.000	0.000	0.000	0.000
263	B	272	SER	0	-0.015	-0.011	26.959	0.009	0.009	0.000	0.000	0.000	0.000
264	B	273	ASN	0	0.063	0.027	22.831	0.011	0.011	0.000	0.000	0.000	0.000
265	B	274	TYR	0	0.001	-0.021	21.743	-0.017	-0.017	0.000	0.000	0.000	0.000
266	B	275	ARG	1	0.869	0.931	20.074	0.026	0.026	0.000	0.000	0.000	0.000
267	B	276	GLY	0	0.072	0.035	18.943	-0.002	-0.002	0.000	0.000	0.000	0.000
268	B	277	LYS	1	0.773	0.881	17.415	0.227	0.227	0.000	0.000	0.000	0.000
269	B	278	ILE	0	0.008	0.011	15.424	-0.040	-0.040	0.000	0.000	0.000	0.000
270	B	279	GLU	-1	-0.789	-0.891	14.036	-0.066	-0.066	0.000	0.000	0.000	0.000
271	B	280	LYS	1	0.878	0.954	13.043	0.267	0.267	0.000	0.000	0.000	0.000
272	B	281	ALA	0	0.012	-0.024	11.247	-0.051	-0.051	0.000	0.000	0.000	0.000
273	B	282	VAL	0	0.015	0.011	9.492	-0.063	-0.063	0.000	0.000	0.000	0.000
274	B	283	ASP	-1	-0.827	-0.888	8.897	-0.164	-0.164	0.000	0.000	0.000	0.000
275	B	284	LEU	0	-0.058	-0.024	8.439	-0.021	-0.021	0.000	0.000	0.000	0.000
276	B	285	THR	0	-0.039	-0.006	4.765	-0.271	-0.196	-0.001	-0.004	-0.070	0.000
277	B	286	SER	0	-0.063	-0.035	3.509	-0.852	-0.435	0.013	-0.196	-0.234	-0.001
278	B	287	SER	0	-0.015	-0.026	5.461	0.082	0.082	0.000	0.000	0.000	0.000
279	B	288	HIS	0	-0.105	-0.065	5.062	-0.171	-0.171	0.000	0.000	0.000	0.000
280	B	289	ASP	-1	-0.754	-0.862	2.062	-8.787	-7.476	3.748	-2.182	-2.877	-0.012
281	B	290	PHE	0	0.008	-0.005	3.138	1.492	0.666	-0.012	1.039	-0.202	0.000
282	B	291	VAL	0	-0.038	-0.019	6.346	0.124	0.124	0.000	0.000	0.000	0.000
283	B	292	LEU	0	0.026	0.028	9.290	0.083	0.083	0.000	0.000	0.000	0.000
284	B	293	VAL	0	-0.002	-0.005	12.838	0.037	0.037	0.000	0.000	0.000	0.000
285	B	294	ASN	0	-0.009	-0.002	15.380	0.005	0.005	0.000	0.000	0.000	0.000
286	B	295	ILE	0	-0.026	-0.002	18.971	0.013	0.013	0.000	0.000	0.000	0.000
287	B	296	LYS	1	0.886	0.946	21.640	0.181	0.181	0.000	0.000	0.000	0.000
288	B	306	ASN	0	0.022	-0.006	38.599	-0.001	-0.001	0.000	0.000	0.000	0.000
289	B	307	TYR	0	0.034	-0.004	37.239	-0.004	-0.004	0.000	0.000	0.000	0.000
290	B	308	PRO	0	0.001	-0.014	36.479	-0.002	-0.002	0.000	0.000	0.000	0.000
291	B	309	LEU	0	0.048	0.052	35.153	0.000	0.000	0.000	0.000	0.000	0.000
292	B	310	LYS	1	0.855	0.896	32.954	0.094	0.094	0.000	0.000	0.000	0.000
293	B	311	ARG	1	0.858	0.915	31.708	0.045	0.045	0.000	0.000	0.000	0.000
294	B	312	ASP	-1	-0.807	-0.876	31.566	-0.054	-0.054	0.000	0.000	0.000	0.000
295	B	313	VAL	0	-0.034	-0.019	29.363	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	314	ILE	0	0.003	0.009	26.898	-0.005	-0.005	0.000	0.000	0.000	0.000
297	B	315	GLU	-1	-0.827	-0.919	26.901	-0.049	-0.049	0.000	0.000	0.000	0.000
298	B	316	ASP	-1	-0.893	-0.937	27.784	-0.068	-0.068	0.000	0.000	0.000	0.000
299	B	317	ILE	0	-0.035	-0.022	22.358	-0.003	-0.003	0.000	0.000	0.000	0.000
300	B	318	ASP	-1	-0.788	-0.886	22.735	-0.062	-0.062	0.000	0.000	0.000	0.000
301	B	319	ARG	1	0.855	0.910	23.104	0.060	0.060	0.000	0.000	0.000	0.000
302	B	320	ALA	0	-0.029	-0.015	21.265	0.009	0.009	0.000	0.000	0.000	0.000
303	B	321	MET	0	-0.003	-0.004	18.492	-0.006	-0.006	0.000	0.000	0.000	0.000
304	B	322	GLU	-1	-0.920	-0.927	18.332	0.039	0.039	0.000	0.000	0.000	0.000
305	B	323	PRO	0	0.047	0.018	15.428	0.017	0.017	0.000	0.000	0.000	0.000
306	B	324	LEU	0	0.002	-0.009	12.987	0.033	0.033	0.000	0.000	0.000	0.000
307	B	325	LYS	1	0.790	0.890	14.569	-0.010	-0.010	0.000	0.000	0.000	0.000
308	B	326	SER	0	-0.071	-0.024	15.361	0.030	0.030	0.000	0.000	0.000	0.000
309	B	327	ILE	0	0.042	0.026	9.777	0.040	0.040	0.000	0.000	0.000	0.000
310	B	328	GLY	0	0.026	0.033	9.932	0.100	0.100	0.000	0.000	0.000	0.000
311	B	329	ASP	-1	-0.759	-0.869	10.384	0.664	0.664	0.000	0.000	0.000	0.000
312	B	330	HIS	1	0.821	0.884	5.414	-0.611	-0.611	0.000	0.000	0.000	0.000
313	B	331	ALA	0	-0.003	-0.001	5.466	0.798	0.798	0.000	0.000	0.000	0.000
314	B	332	VAL	0	-0.014	0.010	6.412	-0.090	-0.090	0.000	0.000	0.000	0.000
315	B	333	ILE	0	-0.004	-0.002	9.027	-0.075	-0.075	0.000	0.000	0.000	0.000
316	B	334	CYS	0	-0.039	-0.005	11.974	0.008	0.008	0.000	0.000	0.000	0.000
317	B	335	VAL	0	0.018	0.016	14.356	-0.007	-0.007	0.000	0.000	0.000	0.000
318	B	336	THR	0	0.035	-0.009	17.612	0.010	0.010	0.000	0.000	0.000	0.000
319	B	337	GLY	0	0.019	0.009	20.199	0.005	0.005	0.000	0.000	0.000	0.000
320	B	338	ASP	-1	-0.880	-0.931	23.025	-0.238	-0.238	0.000	0.000	0.000	0.000
321	B	350	GLY	0	-0.055	-0.043	34.111	0.001	0.001	0.000	0.000	0.000	0.000
322	B	351	ASP	-1	-0.894	-0.949	29.570	-0.135	-0.135	0.000	0.000	0.000	0.000
323	B	352	PRO	0	-0.076	-0.023	27.903	-0.011	-0.011	0.000	0.000	0.000	0.000
324	B	353	VAL	0	0.002	0.011	23.574	0.009	0.009	0.000	0.000	0.000	0.000
325	B	354	PRO	0	-0.012	0.014	24.611	-0.006	-0.006	0.000	0.000	0.000	0.000
326	B	355	ILE	0	-0.048	-0.028	17.497	-0.018	-0.018	0.000	0.000	0.000	0.000
327	B	356	VAL	0	0.023	0.024	17.776	0.017	0.017	0.000	0.000	0.000	0.000
328	B	357	PHE	0	0.018	0.003	12.970	-0.040	-0.040	0.000	0.000	0.000	0.000
329	B	358	TYR	0	0.029	0.007	13.876	0.048	0.048	0.000	0.000	0.000	0.000
330	B	359	THR	0	-0.017	-0.029	8.697	-0.025	-0.025	0.000	0.000	0.000	0.000
331	B	360	ASP	-1	-0.965	-0.979	10.921	0.331	0.331	0.000	0.000	0.000	0.000
332	B	361	GLY	0	0.005	0.008	10.818	0.000	0.000	0.000	0.000	0.000	0.000
333	B	362	VAL	0	-0.083	-0.025	12.412	-0.030	-0.030	0.000	0.000	0.000	0.000
334	B	363	MET	0	-0.004	-0.009	13.406	0.033	0.033	0.000	0.000	0.000	0.000
335	B	364	ASN	0	-0.045	-0.021	16.732	-0.021	-0.021	0.000	0.000	0.000	0.000
336	B	365	ASP	-1	-0.733	-0.843	19.060	-0.093	-0.093	0.000	0.000	0.000	0.000
337	B	366	GLY	0	-0.039	-0.006	22.067	0.001	0.001	0.000	0.000	0.000	0.000
338	B	367	VAL	0	-0.011	0.008	23.789	0.000	0.000	0.000	0.000	0.000	0.000
339	B	368	HIS	0	0.031	0.009	24.169	0.001	0.001	0.000	0.000	0.000	0.000
340	B	369	LEU	0	-0.053	-0.016	26.342	0.005	0.005	0.000	0.000	0.000	0.000
341	B	370	PHE	0	0.078	0.036	21.953	-0.005	-0.005	0.000	0.000	0.000	0.000
342	B	371	ASP	-1	-0.781	-0.876	25.791	-0.068	-0.068	0.000	0.000	0.000	0.000
343	B	372	GLU	-1	-0.726	-0.844	28.007	-0.103	-0.103	0.000	0.000	0.000	0.000
344	B	373	LEU	0	-0.039	-0.009	29.853	-0.001	-0.001	0.000	0.000	0.000	0.000
345	B	374	SER	0	-0.032	-0.033	28.576	0.003	0.003	0.000	0.000	0.000	0.000
346	B	375	SER	0	-0.017	-0.031	24.887	0.002	0.002	0.000	0.000	0.000	0.000
347	B	376	ALA	0	-0.028	-0.008	26.079	-0.009	-0.009	0.000	0.000	0.000	0.000
348	B	377	SER	0	-0.061	-0.025	28.288	0.003	0.003	0.000	0.000	0.000	0.000
349	B	378	GLY	0	-0.017	0.010	24.122	0.006	0.006	0.000	0.000	0.000	0.000
350	B	379	SER	0	-0.045	-0.049	20.853	-0.005	-0.005	0.000	0.000	0.000	0.000
351	B	380	LEU	0	-0.006	-0.002	17.628	-0.010	-0.010	0.000	0.000	0.000	0.000
352	B	381	ARG	1	0.823	0.898	22.042	0.124	0.124	0.000	0.000	0.000	0.000
353	B	382	ILE	0	0.016	0.023	18.440	-0.003	-0.003	0.000	0.000	0.000	0.000
354	B	383	THR	0	0.021	0.019	21.475	0.017	0.017	0.000	0.000	0.000	0.000
355	B	384	SER	0	0.045	0.017	20.350	-0.027	-0.027	0.000	0.000	0.000	0.000
356	B	385	TYR	0	-0.010	-0.016	18.924	-0.033	-0.033	0.000	0.000	0.000	0.000
357	B	386	ASN	0	0.042	0.026	17.660	0.008	0.008	0.000	0.000	0.000	0.000
358	B	387	VAL	0	-0.003	0.004	14.521	-0.031	-0.031	0.000	0.000	0.000	0.000
359	B	388	MET	0	0.019	0.018	11.047	-0.096	-0.096	0.000	0.000	0.000	0.000
360	B	389	ASP	-1	-0.879	-0.935	10.908	-0.652	-0.652	0.000	0.000	0.000	0.000
361	B	390	ILE	0	-0.063	-0.022	11.280	-0.055	-0.055	0.000	0.000	0.000	0.000
362	B	391	LEU	0	0.013	-0.018	9.193	-0.028	-0.028	0.000	0.000	0.000	0.000
363	B	392	MET	0	-0.011	-0.010	6.605	-0.113	-0.113	0.000	0.000	0.000	0.000
364	B	393	GLN	0	-0.036	-0.011	6.312	-0.228	-0.228	0.000	0.000	0.000	0.000
365	B	394	LEU	0	-0.053	-0.032	7.400	0.019	0.019	0.000	0.000	0.000	0.000
366	B	395	ALA	0	0.004	0.013	3.408	0.082	0.350	0.011	-0.081	-0.197	0.000
367	B	396	GLY	0	0.011	0.020	2.368	-7.772	-4.532	1.931	-2.445	-2.727	-0.028

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