FMO DATABASE

FMODB ID: 2JGVR

Calculation Name: 3NND-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NND

Chain ID: B

ChEMBL ID:

UniProt ID: Q6N1K8

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	342
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4551025.985518
FMO2-HF: Nuclear repulsion	4421441.281955
FMO2-HF: Total energy	-129584.703563
FMO2-MP2: Total energy	-129963.889221

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:14:ASP)

Summations of interaction energy for fragment #1(B:14:ASP)

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.
-51.701	-42.399	1.399	-4.198	-6.5	0.006

Interaction energy analysis for fragmet #1(B:14:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.942 / q_NPA : -0.974

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	16	LYS	1	0.942	0.989	2.799	-59.547	-56.418	0.501	-1.239	-2.391	0.004
4	B	17	ILE	0	0.011	0.012	4.897	-4.009	-3.938	-0.001	-0.006	-0.063	0.000
5	B	18	ALA	0	0.037	0.022	8.437	0.598	0.598	0.000	0.000	0.000	0.000
6	B	19	LEU	0	-0.031	-0.016	11.343	-1.085	-1.085	0.000	0.000	0.000	0.000
7	B	20	ILE	0	-0.002	-0.007	14.451	0.033	0.033	0.000	0.000	0.000	0.000
8	B	21	TYR	0	-0.077	-0.079	17.602	-0.303	-0.303	0.000	0.000	0.000	0.000
9	B	22	GLY	0	0.064	0.057	20.580	0.040	0.040	0.000	0.000	0.000	0.000
10	B	23	LYS	1	0.901	0.949	18.721	-16.249	-16.249	0.000	0.000	0.000	0.000
11	B	24	THR	0	-0.072	-0.042	22.830	-0.498	-0.498	0.000	0.000	0.000	0.000
12	B	25	GLY	0	0.058	0.029	26.215	0.046	0.046	0.000	0.000	0.000	0.000
13	B	26	PRO	0	0.010	-0.014	29.346	0.019	0.019	0.000	0.000	0.000	0.000
14	B	27	LEU	0	-0.018	-0.009	27.464	-0.188	-0.188	0.000	0.000	0.000	0.000
15	B	28	GLU	-1	-0.931	-0.953	26.112	10.871	10.871	0.000	0.000	0.000	0.000
16	B	29	ALA	0	-0.036	-0.021	26.110	0.341	0.341	0.000	0.000	0.000	0.000
17	B	30	TYR	0	0.023	0.005	26.362	0.129	0.129	0.000	0.000	0.000	0.000
18	B	31	ALA	0	0.012	0.028	22.222	0.413	0.413	0.000	0.000	0.000	0.000
19	B	32	LYS	1	0.965	0.974	21.486	-11.918	-11.918	0.000	0.000	0.000	0.000
20	B	33	GLN	0	0.008	0.018	21.928	0.393	0.393	0.000	0.000	0.000	0.000
21	B	34	THR	0	0.008	0.005	18.911	0.255	0.255	0.000	0.000	0.000	0.000
22	B	35	GLU	-1	-0.847	-0.914	16.153	17.891	17.891	0.000	0.000	0.000	0.000
23	B	36	THR	0	-0.018	-0.012	17.191	0.788	0.788	0.000	0.000	0.000	0.000
24	B	37	GLY	0	0.015	0.001	18.689	0.348	0.348	0.000	0.000	0.000	0.000
25	B	38	LEU	0	-0.012	0.007	12.684	0.209	0.209	0.000	0.000	0.000	0.000
26	B	39	MET	0	-0.036	-0.024	12.971	1.513	1.513	0.000	0.000	0.000	0.000
27	B	40	MET	0	-0.024	-0.022	15.054	0.271	0.271	0.000	0.000	0.000	0.000
28	B	41	GLY	0	0.008	0.004	16.867	-0.228	-0.228	0.000	0.000	0.000	0.000
29	B	42	LEU	0	0.009	0.004	10.147	0.094	0.094	0.000	0.000	0.000	0.000
30	B	43	GLU	-1	-0.774	-0.862	13.418	17.621	17.621	0.000	0.000	0.000	0.000
31	B	44	TYR	0	-0.024	-0.008	15.087	-0.352	-0.352	0.000	0.000	0.000	0.000
32	B	45	ALA	0	-0.019	-0.018	14.335	-0.416	-0.416	0.000	0.000	0.000	0.000
33	B	46	THR	0	-0.071	-0.028	10.581	0.236	0.236	0.000	0.000	0.000	0.000
34	B	47	LYS	1	0.921	0.951	13.707	-14.928	-14.928	0.000	0.000	0.000	0.000
35	B	48	GLY	0	0.046	0.021	15.659	-0.320	-0.320	0.000	0.000	0.000	0.000
36	B	49	THR	0	-0.049	-0.017	11.584	1.507	1.507	0.000	0.000	0.000	0.000
37	B	50	MET	0	-0.016	-0.006	9.222	1.792	1.792	0.000	0.000	0.000	0.000
38	B	51	THR	0	-0.052	-0.029	6.929	5.368	5.368	0.000	0.000	0.000	0.000
39	B	52	LEU	0	0.047	0.009	6.774	-3.735	-3.735	0.000	0.000	0.000	0.000
40	B	53	ASP	-1	-0.849	-0.921	7.238	24.244	24.244	0.000	0.000	0.000	0.000
41	B	54	GLY	0	-0.025	-0.012	7.811	0.686	0.686	0.000	0.000	0.000	0.000
42	B	55	ARG	1	0.922	0.975	3.615	-30.218	-29.701	0.014	-0.118	-0.413	0.000
43	B	56	LYS	1	1.003	1.012	2.734	-55.565	-52.955	0.387	-1.194	-1.803	0.008
44	B	57	ILE	0	-0.018	-0.014	3.096	3.641	5.150	0.323	-1.074	-0.758	-0.009
45	B	58	VAL	0	-0.044	-0.006	2.968	-3.997	-2.478	0.176	-0.567	-1.127	0.003
46	B	59	VAL	0	0.001	-0.015	5.367	-2.194	-2.247	-0.001	0.000	0.055	0.000
47	B	60	ILE	0	-0.004	0.005	7.532	-0.137	-0.137	0.000	0.000	0.000	0.000
48	B	61	THR	0	-0.028	-0.012	10.430	-1.218	-1.218	0.000	0.000	0.000	0.000
49	B	62	LYS	1	0.789	0.888	13.671	-20.646	-20.646	0.000	0.000	0.000	0.000
50	B	63	ASP	-1	-0.792	-0.916	16.902	12.762	12.762	0.000	0.000	0.000	0.000
51	B	64	ASP	-1	-0.746	-0.872	20.542	12.878	12.878	0.000	0.000	0.000	0.000
52	B	65	GLN	0	-0.047	-0.019	22.759	-1.110	-1.110	0.000	0.000	0.000	0.000
53	B	66	SER	0	-0.085	-0.053	25.064	-0.610	-0.610	0.000	0.000	0.000	0.000
54	B	67	LYS	1	0.883	0.950	26.291	-10.896	-10.896	0.000	0.000	0.000	0.000
55	B	68	PRO	0	0.036	0.000	26.031	0.412	0.412	0.000	0.000	0.000	0.000
56	B	69	ASP	-1	-0.918	-0.951	25.880	11.064	11.064	0.000	0.000	0.000	0.000
57	B	70	LEU	0	-0.003	-0.009	24.370	0.313	0.313	0.000	0.000	0.000	0.000
58	B	71	SER	0	-0.031	-0.040	21.893	0.788	0.788	0.000	0.000	0.000	0.000
59	B	72	LYS	1	0.978	0.983	21.026	-10.875	-10.875	0.000	0.000	0.000	0.000
60	B	73	ALA	0	-0.032	0.004	21.021	0.475	0.475	0.000	0.000	0.000	0.000
61	B	74	ALA	0	0.065	0.028	18.459	0.734	0.734	0.000	0.000	0.000	0.000
62	B	75	LEU	0	0.010	0.000	15.860	1.231	1.231	0.000	0.000	0.000	0.000
63	B	76	ALA	0	0.017	0.009	15.959	0.967	0.967	0.000	0.000	0.000	0.000
64	B	77	GLU	-1	-0.884	-0.918	15.430	18.369	18.369	0.000	0.000	0.000	0.000
65	B	78	ALA	0	0.012	-0.001	12.814	1.397	1.397	0.000	0.000	0.000	0.000
66	B	79	TYR	0	-0.089	-0.059	11.345	1.855	1.855	0.000	0.000	0.000	0.000
67	B	80	GLN	0	-0.074	-0.049	11.487	0.894	0.894	0.000	0.000	0.000	0.000
68	B	81	ASP	-1	-0.924	-0.950	12.784	19.349	19.349	0.000	0.000	0.000	0.000
69	B	82	ASP	-1	-0.854	-0.926	9.480	25.694	25.694	0.000	0.000	0.000	0.000
70	B	83	GLY	0	-0.035	-0.012	7.517	4.631	4.631	0.000	0.000	0.000	0.000
71	B	84	ALA	0	-0.050	-0.026	6.943	3.552	3.552	0.000	0.000	0.000	0.000
72	B	85	ASP	-1	-0.863	-0.960	6.100	35.327	35.327	0.000	0.000	0.000	0.000
73	B	86	ILE	0	-0.080	-0.047	8.928	-2.439	-2.439	0.000	0.000	0.000	0.000
74	B	87	ALA	0	0.017	0.024	10.964	1.230	1.230	0.000	0.000	0.000	0.000
75	B	88	ILE	0	-0.014	-0.008	13.490	-0.832	-0.832	0.000	0.000	0.000	0.000
76	B	89	GLY	0	0.051	0.054	15.958	0.316	0.316	0.000	0.000	0.000	0.000
77	B	90	THR	0	0.115	0.060	19.236	-0.217	-0.217	0.000	0.000	0.000	0.000
78	B	91	SER	0	-0.030	-0.026	21.626	-0.267	-0.267	0.000	0.000	0.000	0.000
79	B	92	SER	0	0.010	0.017	24.349	-0.497	-0.497	0.000	0.000	0.000	0.000
80	B	93	SER	0	0.057	-0.003	26.473	0.155	0.155	0.000	0.000	0.000	0.000
81	B	94	ALA	0	-0.031	-0.014	28.072	0.094	0.094	0.000	0.000	0.000	0.000
82	B	95	ALA	0	-0.011	-0.007	25.145	-0.014	-0.014	0.000	0.000	0.000	0.000
83	B	96	ALA	0	0.082	0.050	23.812	0.333	0.333	0.000	0.000	0.000	0.000
84	B	97	LEU	0	-0.066	-0.035	24.733	0.148	0.148	0.000	0.000	0.000	0.000
85	B	98	ALA	0	-0.030	-0.023	26.095	-0.090	-0.090	0.000	0.000	0.000	0.000
86	B	99	ASP	-1	-0.774	-0.890	21.269	13.466	13.466	0.000	0.000	0.000	0.000
87	B	100	LEU	0	-0.100	-0.043	22.084	0.326	0.326	0.000	0.000	0.000	0.000
88	B	101	PRO	0	0.055	0.015	22.988	0.284	0.284	0.000	0.000	0.000	0.000
89	B	102	VAL	0	0.052	0.052	18.928	0.187	0.187	0.000	0.000	0.000	0.000
90	B	103	ALA	0	0.004	0.007	18.333	0.630	0.630	0.000	0.000	0.000	0.000
91	B	104	GLU	-1	-0.927	-0.978	18.928	12.061	12.061	0.000	0.000	0.000	0.000
92	B	105	GLU	-1	-1.014	-1.013	21.075	12.655	12.655	0.000	0.000	0.000	0.000
93	B	106	ASN	0	-0.063	-0.033	16.125	1.035	1.035	0.000	0.000	0.000	0.000
94	B	107	LYS	1	0.893	0.961	16.307	-13.370	-13.370	0.000	0.000	0.000	0.000
95	B	108	LYS	1	0.924	1.004	10.372	-21.948	-21.948	0.000	0.000	0.000	0.000
96	B	109	ILE	0	0.010	0.005	14.613	-0.985	-0.985	0.000	0.000	0.000	0.000
97	B	110	LEU	0	-0.002	0.003	15.257	0.879	0.879	0.000	0.000	0.000	0.000
98	B	111	ILE	0	-0.040	-0.024	15.021	-0.886	-0.886	0.000	0.000	0.000	0.000
99	B	112	VAL	0	0.001	-0.028	18.476	0.182	0.182	0.000	0.000	0.000	0.000
100	B	113	GLU	-1	-0.906	-0.942	19.851	12.490	12.490	0.000	0.000	0.000	0.000
101	B	114	PRO	0	-0.006	-0.002	21.046	0.427	0.427	0.000	0.000	0.000	0.000
102	B	115	ALA	0	-0.068	-0.040	24.232	-0.715	-0.715	0.000	0.000	0.000	0.000
103	B	126	ASN	0	0.076	0.033	23.220	0.384	0.384	0.000	0.000	0.000	0.000
104	B	127	ARG	1	0.832	0.886	21.043	-12.772	-12.772	0.000	0.000	0.000	0.000
105	B	128	TYR	0	0.035	0.035	18.384	0.106	0.106	0.000	0.000	0.000	0.000
106	B	129	ILE	0	-0.047	-0.006	19.483	0.567	0.567	0.000	0.000	0.000	0.000
107	B	130	PHE	0	0.010	0.005	19.380	-0.426	-0.426	0.000	0.000	0.000	0.000
108	B	131	ARG	1	0.925	0.957	21.543	-10.732	-10.732	0.000	0.000	0.000	0.000
109	B	132	THR	0	0.089	0.033	22.394	0.217	0.217	0.000	0.000	0.000	0.000
110	B	133	GLY	0	-0.028	0.011	24.339	-0.126	-0.126	0.000	0.000	0.000	0.000
111	B	134	ARG	1	0.894	0.941	27.965	-9.384	-9.384	0.000	0.000	0.000	0.000
112	B	135	ASN	0	0.014	-0.001	28.720	-0.196	-0.196	0.000	0.000	0.000	0.000
113	B	136	SER	0	0.128	0.050	32.343	0.008	0.008	0.000	0.000	0.000	0.000
114	B	137	SER	0	0.058	0.026	31.370	-0.292	-0.292	0.000	0.000	0.000	0.000
115	B	138	GLN	0	0.029	0.027	29.234	0.123	0.123	0.000	0.000	0.000	0.000
116	B	139	ASP	-1	-0.866	-0.844	32.990	8.250	8.250	0.000	0.000	0.000	0.000
117	B	140	ALA	0	-0.024	-0.001	36.182	-0.206	-0.206	0.000	0.000	0.000	0.000
118	B	141	ILE	0	-0.004	-0.008	31.334	-0.157	-0.157	0.000	0.000	0.000	0.000
119	B	142	SER	0	-0.074	-0.119	35.583	-0.061	-0.061	0.000	0.000	0.000	0.000
120	B	143	ASN	0	-0.040	-0.025	37.249	-0.086	-0.086	0.000	0.000	0.000	0.000
121	B	144	ALA	0	0.008	0.011	38.245	-0.172	-0.172	0.000	0.000	0.000	0.000
122	B	145	VAL	0	-0.003	-0.009	36.119	-0.151	-0.151	0.000	0.000	0.000	0.000
123	B	146	ALA	0	-0.051	-0.031	39.354	-0.142	-0.142	0.000	0.000	0.000	0.000
124	B	147	ILE	0	0.017	0.002	42.390	-0.174	-0.174	0.000	0.000	0.000	0.000
125	B	148	GLY	0	-0.003	0.005	42.661	-0.141	-0.141	0.000	0.000	0.000	0.000
126	B	149	LYS	1	0.884	0.955	39.579	-7.752	-7.752	0.000	0.000	0.000	0.000
127	B	150	GLN	0	-0.031	-0.015	44.519	-0.206	-0.206	0.000	0.000	0.000	0.000
128	B	151	GLY	0	0.023	0.024	47.961	0.012	0.012	0.000	0.000	0.000	0.000
129	B	152	VAL	0	0.020	-0.005	49.693	0.037	0.037	0.000	0.000	0.000	0.000
130	B	153	THR	0	-0.040	-0.010	52.454	-0.096	-0.096	0.000	0.000	0.000	0.000
131	B	154	ILE	0	-0.015	-0.009	53.798	0.028	0.028	0.000	0.000	0.000	0.000
132	B	155	ALA	0	0.009	0.012	57.678	-0.085	-0.085	0.000	0.000	0.000	0.000
133	B	156	THR	0	-0.001	0.001	59.831	0.041	0.041	0.000	0.000	0.000	0.000
134	B	157	LEU	0	0.024	0.023	61.968	-0.081	-0.081	0.000	0.000	0.000	0.000
135	B	158	ALA	0	0.021	0.014	63.481	0.070	0.070	0.000	0.000	0.000	0.000
136	B	159	GLN	0	0.018	-0.006	65.840	-0.100	-0.100	0.000	0.000	0.000	0.000
137	B	160	ASP	-1	-0.921	-0.952	69.018	4.426	4.426	0.000	0.000	0.000	0.000
138	B	161	TYR	0	-0.011	-0.027	68.443	-0.072	-0.072	0.000	0.000	0.000	0.000
139	B	162	ALA	0	0.029	0.014	70.407	0.054	0.054	0.000	0.000	0.000	0.000
140	B	163	PHE	0	0.071	0.020	65.128	0.054	0.054	0.000	0.000	0.000	0.000
141	B	164	GLY	0	-0.042	0.006	65.406	0.088	0.088	0.000	0.000	0.000	0.000
142	B	165	ARG	1	0.883	0.919	65.376	-4.442	-4.442	0.000	0.000	0.000	0.000
143	B	166	ASP	-1	-0.875	-0.926	65.593	4.778	4.778	0.000	0.000	0.000	0.000
144	B	167	GLY	0	0.015	0.000	61.999	0.085	0.085	0.000	0.000	0.000	0.000
145	B	168	VAL	0	-0.058	-0.034	60.840	0.134	0.134	0.000	0.000	0.000	0.000
146	B	169	ALA	0	0.008	0.009	62.527	-0.028	-0.028	0.000	0.000	0.000	0.000
147	B	170	ALA	0	0.051	0.027	58.654	0.080	0.080	0.000	0.000	0.000	0.000
148	B	171	PHE	0	-0.012	-0.002	54.769	0.107	0.107	0.000	0.000	0.000	0.000
149	B	172	LYS	1	0.935	0.976	57.005	-4.938	-4.938	0.000	0.000	0.000	0.000
150	B	173	GLU	-1	-0.950	-0.962	57.645	5.417	5.417	0.000	0.000	0.000	0.000
151	B	174	ALA	0	-0.024	-0.020	53.263	0.101	0.101	0.000	0.000	0.000	0.000
152	B	175	LEU	0	-0.055	-0.046	53.324	0.118	0.118	0.000	0.000	0.000	0.000
153	B	176	ALA	0	0.018	0.022	54.644	0.035	0.035	0.000	0.000	0.000	0.000
154	B	177	LYS	1	0.920	0.962	48.332	-6.475	-6.475	0.000	0.000	0.000	0.000
155	B	178	THR	0	-0.102	-0.057	49.604	0.155	0.155	0.000	0.000	0.000	0.000
156	B	179	GLY	0	0.042	0.021	49.565	0.115	0.115	0.000	0.000	0.000	0.000
157	B	180	ALA	0	-0.067	-0.015	51.869	0.000	0.000	0.000	0.000	0.000	0.000
158	B	181	THR	0	-0.019	0.003	53.756	-0.110	-0.110	0.000	0.000	0.000	0.000
159	B	182	LEU	0	-0.002	-0.010	57.426	0.051	0.051	0.000	0.000	0.000	0.000
160	B	183	ALA	0	-0.046	-0.025	59.963	-0.067	-0.067	0.000	0.000	0.000	0.000
161	B	184	THR	0	-0.018	-0.017	62.443	-0.097	-0.097	0.000	0.000	0.000	0.000
162	B	185	GLU	-1	-0.845	-0.927	63.891	4.991	4.991	0.000	0.000	0.000	0.000
163	B	186	GLU	-1	-0.858	-0.923	65.912	4.513	4.513	0.000	0.000	0.000	0.000
164	B	187	TYR	0	-0.048	-0.037	66.587	0.062	0.062	0.000	0.000	0.000	0.000
165	B	188	VAL	0	0.007	0.012	69.223	-0.071	-0.071	0.000	0.000	0.000	0.000
166	B	189	PRO	0	0.044	0.015	71.562	0.027	0.027	0.000	0.000	0.000	0.000
167	B	190	THR	0	0.016	0.046	71.094	0.015	0.015	0.000	0.000	0.000	0.000
168	B	191	THR	0	0.025	-0.016	73.552	-0.026	-0.026	0.000	0.000	0.000	0.000
169	B	192	THR	0	-0.068	-0.029	73.034	-0.062	-0.062	0.000	0.000	0.000	0.000
170	B	193	THR	0	0.006	-0.043	71.964	-0.079	-0.079	0.000	0.000	0.000	0.000
171	B	194	ASP	-1	-0.895	-0.887	67.158	4.723	4.723	0.000	0.000	0.000	0.000
172	B	195	PHE	0	0.032	-0.013	68.772	0.004	0.004	0.000	0.000	0.000	0.000
173	B	196	THR	0	0.055	0.009	69.004	0.069	0.069	0.000	0.000	0.000	0.000
174	B	197	ALA	0	-0.028	-0.021	70.219	0.029	0.029	0.000	0.000	0.000	0.000
175	B	198	VAL	0	0.006	0.003	67.958	0.003	0.003	0.000	0.000	0.000	0.000
176	B	199	GLY	0	0.058	0.007	66.133	0.036	0.036	0.000	0.000	0.000	0.000
177	B	200	GLN	0	-0.053	-0.003	66.045	0.094	0.094	0.000	0.000	0.000	0.000
178	B	201	ARG	1	0.929	0.968	68.200	-4.440	-4.440	0.000	0.000	0.000	0.000
179	B	202	LEU	0	0.003	0.001	63.363	0.036	0.036	0.000	0.000	0.000	0.000
180	B	203	PHE	0	0.011	0.076	62.398	0.104	0.104	0.000	0.000	0.000	0.000
181	B	204	ASP	-1	-0.919	-0.976	63.855	4.723	4.723	0.000	0.000	0.000	0.000
182	B	205	ALA	0	-0.036	0.000	64.515	-0.004	-0.004	0.000	0.000	0.000	0.000
183	B	206	LEU	0	-0.068	-0.050	58.629	0.059	0.059	0.000	0.000	0.000	0.000
184	B	207	LYS	1	0.939	0.965	60.033	-4.724	-4.724	0.000	0.000	0.000	0.000
185	B	208	ASP	-1	-0.877	-0.933	59.726	5.179	5.179	0.000	0.000	0.000	0.000
186	B	209	LYS	1	0.864	0.963	57.671	-5.213	-5.213	0.000	0.000	0.000	0.000
187	B	210	PRO	0	-0.008	0.035	53.479	0.056	0.056	0.000	0.000	0.000	0.000
188	B	211	GLY	0	0.021	-0.012	51.322	-0.030	-0.030	0.000	0.000	0.000	0.000
189	B	212	LYS	1	0.880	0.943	47.666	-6.521	-6.521	0.000	0.000	0.000	0.000
190	B	213	LYS	1	0.834	0.944	52.360	-5.743	-5.743	0.000	0.000	0.000	0.000
191	B	214	ILE	0	0.031	0.019	51.416	0.024	0.024	0.000	0.000	0.000	0.000
192	B	215	ILE	0	0.033	0.014	55.970	-0.063	-0.063	0.000	0.000	0.000	0.000
193	B	216	TRP	0	0.019	-0.016	52.131	0.135	0.135	0.000	0.000	0.000	0.000
194	B	217	VAL	0	0.007	-0.007	58.130	-0.089	-0.089	0.000	0.000	0.000	0.000
195	B	218	ILE	0	-0.019	-0.001	59.208	0.086	0.086	0.000	0.000	0.000	0.000
196	B	219	TRP	0	0.006	-0.019	61.536	-0.083	-0.083	0.000	0.000	0.000	0.000
197	B	220	ALA	0	0.001	-0.005	62.710	0.056	0.056	0.000	0.000	0.000	0.000
198	B	221	GLY	0	-0.017	0.000	64.957	0.020	0.020	0.000	0.000	0.000	0.000
199	B	222	GLY	0	0.026	0.012	67.090	-0.053	-0.053	0.000	0.000	0.000	0.000
200	B	223	GLY	0	-0.004	-0.016	63.513	0.053	0.053	0.000	0.000	0.000	0.000
201	B	224	ASP	-1	-0.831	-0.914	63.109	4.854	4.854	0.000	0.000	0.000	0.000
202	B	225	PRO	0	0.074	0.033	63.262	-0.010	-0.010	0.000	0.000	0.000	0.000
203	B	226	LEU	0	-0.010	-0.023	57.938	0.002	0.002	0.000	0.000	0.000	0.000
204	B	227	THR	0	-0.008	0.010	61.355	0.062	0.062	0.000	0.000	0.000	0.000
205	B	228	LYS	1	0.924	0.968	62.591	-4.642	-4.642	0.000	0.000	0.000	0.000
206	B	229	LEU	0	-0.014	-0.006	62.012	-0.028	-0.028	0.000	0.000	0.000	0.000
207	B	230	GLN	0	-0.044	-0.046	57.185	-0.004	-0.004	0.000	0.000	0.000	0.000
208	B	231	ASP	-1	-0.885	-0.917	61.089	4.989	4.989	0.000	0.000	0.000	0.000
209	B	232	MET	0	-0.074	-0.027	63.888	-0.060	-0.060	0.000	0.000	0.000	0.000
210	B	233	ASP	-1	-0.744	-0.856	60.082	5.298	5.298	0.000	0.000	0.000	0.000
211	B	234	PRO	0	0.001	-0.048	59.358	0.016	0.016	0.000	0.000	0.000	0.000
212	B	235	LYS	1	0.875	0.875	55.375	-5.555	-5.555	0.000	0.000	0.000	0.000
213	B	236	ARG	1	0.814	0.912	57.310	-4.860	-4.860	0.000	0.000	0.000	0.000
214	B	237	TYR	0	-0.027	0.002	59.585	-0.048	-0.048	0.000	0.000	0.000	0.000
215	B	238	GLY	0	-0.009	-0.009	55.468	0.027	0.027	0.000	0.000	0.000	0.000
216	B	239	ILE	0	-0.086	-0.028	55.114	0.081	0.081	0.000	0.000	0.000	0.000
217	B	240	GLU	-1	-0.892	-0.949	50.715	6.275	6.275	0.000	0.000	0.000	0.000
218	B	241	LEU	0	0.028	0.005	54.999	-0.068	-0.068	0.000	0.000	0.000	0.000
219	B	242	SER	0	-0.013	-0.040	54.020	0.093	0.093	0.000	0.000	0.000	0.000
220	B	243	THR	0	-0.003	0.041	53.521	0.047	0.047	0.000	0.000	0.000	0.000
221	B	244	GLY	0	0.029	0.015	50.986	-0.040	-0.040	0.000	0.000	0.000	0.000
222	B	245	GLY	0	-0.010	-0.003	46.707	0.025	0.025	0.000	0.000	0.000	0.000
223	B	246	ASN	0	-0.009	-0.021	42.639	0.027	0.027	0.000	0.000	0.000	0.000
224	B	247	ILE	0	0.071	0.057	45.708	0.052	0.052	0.000	0.000	0.000	0.000
225	B	248	LEU	0	-0.052	-0.037	47.490	-0.095	-0.095	0.000	0.000	0.000	0.000
226	B	249	PRO	0	0.008	-0.010	44.635	0.149	0.149	0.000	0.000	0.000	0.000
227	B	250	ALA	0	0.019	0.026	40.097	-0.043	-0.043	0.000	0.000	0.000	0.000
228	B	251	LEU	0	-0.006	-0.007	40.449	0.191	0.191	0.000	0.000	0.000	0.000
229	B	252	ALA	0	0.033	0.002	41.018	-0.134	-0.134	0.000	0.000	0.000	0.000
230	B	253	ALA	0	-0.002	0.009	42.793	-0.097	-0.097	0.000	0.000	0.000	0.000
231	B	254	TYR	0	0.056	0.015	45.967	-0.130	-0.130	0.000	0.000	0.000	0.000
232	B	255	LYS	1	0.819	0.912	41.995	-7.382	-7.382	0.000	0.000	0.000	0.000
233	B	256	ARG	1	0.795	0.890	45.518	-6.295	-6.295	0.000	0.000	0.000	0.000
234	B	257	LEU	0	0.065	0.022	47.496	-0.042	-0.042	0.000	0.000	0.000	0.000
235	B	258	PRO	0	-0.015	0.024	50.137	-0.067	-0.067	0.000	0.000	0.000	0.000
236	B	259	GLY	0	0.023	-0.021	52.107	-0.031	-0.031	0.000	0.000	0.000	0.000
237	B	260	MET	0	-0.053	-0.008	46.931	-0.024	-0.024	0.000	0.000	0.000	0.000
238	B	261	GLU	-1	-0.753	-0.859	44.541	7.225	7.225	0.000	0.000	0.000	0.000
239	B	262	GLY	0	-0.013	-0.010	42.274	-0.026	-0.026	0.000	0.000	0.000	0.000
240	B	263	ALA	0	-0.033	-0.006	37.769	-0.043	-0.043	0.000	0.000	0.000	0.000
241	B	264	THR	0	-0.002	0.003	39.496	-0.117	-0.117	0.000	0.000	0.000	0.000
242	B	265	TYR	0	-0.007	-0.006	34.595	0.185	0.185	0.000	0.000	0.000	0.000
243	B	266	TYR	0	-0.013	-0.009	35.013	-0.322	-0.322	0.000	0.000	0.000	0.000
244	B	267	TYR	0	0.004	-0.007	36.347	0.190	0.190	0.000	0.000	0.000	0.000
245	B	268	TYR	0	-0.014	-0.015	29.919	-0.036	-0.036	0.000	0.000	0.000	0.000
246	B	269	ASP	-1	-0.887	-0.921	35.589	8.152	8.152	0.000	0.000	0.000	0.000
247	B	270	ILE	0	-0.043	-0.041	30.804	0.072	0.072	0.000	0.000	0.000	0.000
248	B	271	PRO	0	-0.034	-0.008	34.048	-0.027	-0.027	0.000	0.000	0.000	0.000
249	B	272	LYS	1	1.041	1.000	32.620	-8.488	-8.488	0.000	0.000	0.000	0.000
250	B	273	ASN	0	-0.016	0.008	28.139	0.210	0.210	0.000	0.000	0.000	0.000
251	B	274	PRO	0	0.130	0.047	26.335	0.084	0.084	0.000	0.000	0.000	0.000
252	B	275	ILE	0	0.004	0.021	22.118	0.268	0.268	0.000	0.000	0.000	0.000
253	B	276	ASN	0	-0.022	-0.015	25.223	0.326	0.326	0.000	0.000	0.000	0.000
254	B	277	GLU	-1	-0.980	-0.987	27.877	10.099	10.099	0.000	0.000	0.000	0.000
255	B	278	TRP	0	0.007	0.026	19.663	-0.109	-0.109	0.000	0.000	0.000	0.000
256	B	279	LEU	0	0.034	0.012	22.708	0.159	0.159	0.000	0.000	0.000	0.000
257	B	280	VAL	0	0.019	-0.004	24.999	-0.013	-0.013	0.000	0.000	0.000	0.000
258	B	281	THR	0	-0.063	-0.037	27.977	-0.306	-0.306	0.000	0.000	0.000	0.000
259	B	282	GLU	-1	-0.808	-0.921	23.439	12.936	12.936	0.000	0.000	0.000	0.000
260	B	283	HIS	0	-0.001	-0.012	23.770	0.478	0.478	0.000	0.000	0.000	0.000
261	B	284	GLN	0	-0.033	0.007	25.925	-0.180	-0.180	0.000	0.000	0.000	0.000
262	B	285	LYS	1	0.895	0.956	25.168	-12.387	-12.387	0.000	0.000	0.000	0.000
263	B	286	ARG	1	0.699	0.832	19.214	-14.966	-14.966	0.000	0.000	0.000	0.000
264	B	287	PHE	0	-0.022	-0.041	21.696	0.071	0.071	0.000	0.000	0.000	0.000
265	B	288	ASN	0	-0.046	-0.006	27.724	-0.314	-0.314	0.000	0.000	0.000	0.000
266	B	289	ALA	0	0.048	0.021	30.218	-0.355	-0.355	0.000	0.000	0.000	0.000
267	B	290	PRO	0	-0.044	-0.015	29.658	0.324	0.324	0.000	0.000	0.000	0.000
268	B	291	PRO	0	0.006	0.027	25.866	0.138	0.138	0.000	0.000	0.000	0.000
269	B	292	ASP	-1	-0.776	-0.905	27.121	10.812	10.812	0.000	0.000	0.000	0.000
270	B	293	PHE	0	-0.029	-0.025	27.002	0.316	0.316	0.000	0.000	0.000	0.000
271	B	294	PHE	0	0.047	0.009	24.715	0.243	0.243	0.000	0.000	0.000	0.000
272	B	295	THR	0	-0.038	-0.007	22.511	0.679	0.679	0.000	0.000	0.000	0.000
273	B	296	ALA	0	-0.022	-0.020	22.020	0.631	0.631	0.000	0.000	0.000	0.000
274	B	297	GLY	0	0.026	0.021	22.714	0.263	0.263	0.000	0.000	0.000	0.000
275	B	298	GLY	0	0.043	0.024	19.061	0.442	0.442	0.000	0.000	0.000	0.000
276	B	299	PHE	0	0.002	-0.001	17.842	0.877	0.877	0.000	0.000	0.000	0.000
277	B	300	SER	0	-0.031	-0.036	18.452	0.307	0.307	0.000	0.000	0.000	0.000
278	B	301	ALA	0	0.011	0.024	16.984	0.352	0.352	0.000	0.000	0.000	0.000
279	B	302	ALA	0	0.022	0.005	14.142	0.739	0.739	0.000	0.000	0.000	0.000
280	B	303	MET	0	0.002	0.011	14.376	1.125	1.125	0.000	0.000	0.000	0.000
281	B	304	ALA	0	-0.023	0.025	16.582	0.218	0.218	0.000	0.000	0.000	0.000
282	B	305	VAL	0	0.049	0.019	10.637	0.218	0.218	0.000	0.000	0.000	0.000
283	B	306	VAL	0	0.014	0.001	11.357	0.980	0.980	0.000	0.000	0.000	0.000
284	B	307	THR	0	-0.020	-0.037	12.771	-0.035	-0.035	0.000	0.000	0.000	0.000
285	B	308	ALA	0	-0.017	-0.013	14.298	-0.374	-0.374	0.000	0.000	0.000	0.000
286	B	309	VAL	0	0.009	0.006	8.300	-0.216	-0.216	0.000	0.000	0.000	0.000
287	B	310	GLN	0	-0.033	-0.002	11.244	0.606	0.606	0.000	0.000	0.000	0.000
288	B	311	LYS	1	0.827	0.924	13.108	-14.809	-14.809	0.000	0.000	0.000	0.000
289	B	312	ALA	0	-0.011	-0.015	12.664	-0.573	-0.573	0.000	0.000	0.000	0.000
290	B	313	LYS	1	0.828	0.921	11.115	-19.790	-19.790	0.000	0.000	0.000	0.000
291	B	314	SER	0	-0.104	-0.064	8.466	0.386	0.386	0.000	0.000	0.000	0.000
292	B	315	THR	0	0.017	0.001	5.973	-1.279	-1.279	0.000	0.000	0.000	0.000
293	B	316	ASP	-1	-0.839	-0.918	8.710	18.438	18.438	0.000	0.000	0.000	0.000
294	B	317	THR	0	0.032	-0.023	11.500	-0.424	-0.424	0.000	0.000	0.000	0.000
295	B	318	GLU	-1	-0.786	-0.880	14.363	13.545	13.545	0.000	0.000	0.000	0.000
296	B	319	LYS	1	0.905	0.954	13.820	-17.772	-17.772	0.000	0.000	0.000	0.000
297	B	320	LEU	0	-0.003	0.011	11.047	-0.346	-0.346	0.000	0.000	0.000	0.000
298	B	321	ILE	0	-0.014	-0.006	15.226	-0.635	-0.635	0.000	0.000	0.000	0.000
299	B	322	ALA	0	-0.033	-0.008	18.563	-0.629	-0.629	0.000	0.000	0.000	0.000
300	B	323	ALA	0	-0.051	-0.022	16.542	-0.521	-0.521	0.000	0.000	0.000	0.000
301	B	324	MET	0	0.052	0.003	15.143	-0.496	-0.496	0.000	0.000	0.000	0.000
302	B	325	GLU	-1	-0.865	-0.933	19.769	11.436	11.436	0.000	0.000	0.000	0.000
303	B	326	GLY	0	-0.026	-0.005	23.322	-0.102	-0.102	0.000	0.000	0.000	0.000
304	B	327	MET	0	-0.112	-0.024	17.588	-0.054	-0.054	0.000	0.000	0.000	0.000
305	B	328	GLU	-1	-0.883	-0.960	23.000	10.802	10.802	0.000	0.000	0.000	0.000
306	B	329	PHE	0	-0.033	-0.026	19.952	0.529	0.529	0.000	0.000	0.000	0.000
307	B	330	ASP	-1	-0.826	-0.917	21.292	11.708	11.708	0.000	0.000	0.000	0.000
308	B	331	THR	0	-0.019	-0.024	21.396	0.542	0.542	0.000	0.000	0.000	0.000
309	B	332	PRO	0	0.040	0.013	22.466	-0.369	-0.369	0.000	0.000	0.000	0.000
310	B	333	LYS	1	0.911	0.962	25.474	-11.372	-11.372	0.000	0.000	0.000	0.000
311	B	334	GLY	0	0.021	0.015	27.109	-0.453	-0.453	0.000	0.000	0.000	0.000
312	B	335	LYS	1	0.887	0.961	24.548	-11.297	-11.297	0.000	0.000	0.000	0.000
313	B	336	MET	0	-0.016	0.021	24.093	-0.615	-0.615	0.000	0.000	0.000	0.000
314	B	337	VAL	0	0.024	0.003	25.040	0.299	0.299	0.000	0.000	0.000	0.000
315	B	338	PHE	0	0.001	0.016	19.712	-0.282	-0.282	0.000	0.000	0.000	0.000
316	B	339	ARG	1	0.800	0.863	25.178	-9.644	-9.644	0.000	0.000	0.000	0.000
317	B	340	LYS	1	0.937	0.952	26.344	-10.538	-10.538	0.000	0.000	0.000	0.000
318	B	341	GLU	-1	-0.992	-1.000	27.479	9.454	9.454	0.000	0.000	0.000	0.000
319	B	342	ASP	-1	-0.684	-0.809	29.108	10.034	10.034	0.000	0.000	0.000	0.000
320	B	343	HIS	1	0.772	0.897	22.479	-12.370	-12.370	0.000	0.000	0.000	0.000
321	B	344	GLN	0	0.036	0.033	24.677	0.691	0.691	0.000	0.000	0.000	0.000
322	B	345	ALA	0	0.006	0.021	24.306	-0.026	-0.026	0.000	0.000	0.000	0.000
323	B	346	LEU	0	-0.071	-0.044	26.280	-0.427	-0.427	0.000	0.000	0.000	0.000
324	B	347	GLN	0	0.036	0.002	28.335	0.417	0.417	0.000	0.000	0.000	0.000
325	B	348	SER	0	-0.046	-0.022	28.385	-0.366	-0.366	0.000	0.000	0.000	0.000
326	B	349	MET	0	-0.016	-0.008	30.440	-0.058	-0.058	0.000	0.000	0.000	0.000
327	B	350	TYR	0	0.018	0.013	33.344	-0.005	-0.005	0.000	0.000	0.000	0.000
328	B	351	HIS	0	-0.006	-0.010	36.667	-0.201	-0.201	0.000	0.000	0.000	0.000
329	B	352	PHE	0	0.011	0.012	38.959	-0.101	-0.101	0.000	0.000	0.000	0.000
330	B	353	LYS	1	0.955	0.976	43.198	-6.570	-6.570	0.000	0.000	0.000	0.000
331	B	354	VAL	0	0.028	0.007	46.822	0.000	0.000	0.000	0.000	0.000	0.000
332	B	355	LYS	1	0.942	0.970	50.065	-5.681	-5.681	0.000	0.000	0.000	0.000
333	B	356	VAL	0	0.074	0.018	53.490	-0.020	-0.020	0.000	0.000	0.000	0.000
334	B	357	ASP	-1	-0.879	-0.925	56.139	5.319	5.319	0.000	0.000	0.000	0.000
335	B	358	PRO	0	-0.027	-0.007	57.274	-0.082	-0.082	0.000	0.000	0.000	0.000
336	B	359	ALA	0	0.033	0.010	57.955	-0.078	-0.078	0.000	0.000	0.000	0.000
337	B	360	VAL	0	0.008	0.009	59.388	-0.067	-0.067	0.000	0.000	0.000	0.000
338	B	361	ALA	0	-0.022	-0.029	61.892	-0.083	-0.083	0.000	0.000	0.000	0.000
339	B	362	TRP	0	-0.049	-0.022	62.332	-0.098	-0.098	0.000	0.000	0.000	0.000
340	B	363	ALA	0	-0.007	-0.013	63.303	-0.066	-0.066	0.000	0.000	0.000	0.000
341	B	364	VAL	0	-0.077	-0.015	65.224	-0.062	-0.062	0.000	0.000	0.000	0.000
342	B	365	LEU	0	-0.013	0.005	68.140	-0.089	-0.089	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:14:ASP)