FMO DATABASE

FMODB ID: 7GLKK

Calculation Name: 3WPR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WPR

Chain ID: A

ChEMBL ID:

UniProt ID: K7ZP88

Base Structure: X-ray

Registration Date: 2023-06-20

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	225
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1352001.027133
FMO2-HF: Nuclear repulsion	1269886.445456
FMO2-HF: Total energy	-82114.581677
FMO2-MP2: Total energy	-82358.144363

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:3142:LYS)

Summations of interaction energy for fragment #1(A:3142: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.
-162.357	-159.123	26.984	-16.344	-13.876	-0.167

Interaction energy analysis for fragmet #1(A:3142:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.853 / q_NPA : 0.900

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3144	ILE	0	0.005	-0.009	2.688	1.022	4.225	0.167	-1.439	-1.932	0.006
4	A	3145	GLU	-1	-0.778	-0.868	1.642	-140.173	-140.525	26.818	-14.802	-11.665	-0.173
5	A	3146	ASP	-1	-0.799	-0.895	4.196	-51.078	-50.695	-0.001	-0.103	-0.279	0.000
6	A	3147	LYS	1	0.845	0.922	6.068	32.535	32.535	0.000	0.000	0.000	0.000
7	A	3148	ILE	0	-0.024	-0.009	7.521	3.611	3.611	0.000	0.000	0.000	0.000
8	A	3149	GLU	-1	-0.902	-0.946	8.327	-30.187	-30.187	0.000	0.000	0.000	0.000
9	A	3150	GLU	-1	-0.904	-0.956	10.111	-18.787	-18.787	0.000	0.000	0.000	0.000
10	A	3151	ILE	0	-0.058	-0.038	11.933	2.396	2.396	0.000	0.000	0.000	0.000
11	A	3152	LEU	0	0.005	-0.002	12.346	1.790	1.790	0.000	0.000	0.000	0.000
12	A	3153	SER	0	0.014	0.021	14.472	1.941	1.941	0.000	0.000	0.000	0.000
13	A	3154	LYS	1	0.902	0.937	15.961	19.505	19.505	0.000	0.000	0.000	0.000
14	A	3155	ILE	0	0.010	0.011	17.407	1.010	1.010	0.000	0.000	0.000	0.000
15	A	3156	TYR	0	0.028	0.026	19.054	1.004	1.004	0.000	0.000	0.000	0.000
16	A	3157	HIS	0	-0.012	-0.015	19.134	1.447	1.447	0.000	0.000	0.000	0.000
17	A	3158	ILE	0	-0.002	0.002	21.709	0.789	0.789	0.000	0.000	0.000	0.000
18	A	3159	GLU	-1	-0.924	-0.961	22.884	-12.966	-12.966	0.000	0.000	0.000	0.000
19	A	3160	ASN	0	-0.011	-0.012	24.506	0.809	0.809	0.000	0.000	0.000	0.000
20	A	3161	GLU	-1	-0.947	-0.972	26.406	-10.473	-10.473	0.000	0.000	0.000	0.000
21	A	3162	ILE	0	-0.029	-0.007	27.567	0.631	0.631	0.000	0.000	0.000	0.000
22	A	3163	ALA	0	-0.034	-0.016	29.676	0.508	0.508	0.000	0.000	0.000	0.000
23	A	3164	ARG	1	0.965	0.968	30.891	10.339	10.339	0.000	0.000	0.000	0.000
24	A	3165	ILE	0	0.029	0.019	31.369	0.428	0.428	0.000	0.000	0.000	0.000
25	A	3166	LYS	1	0.968	0.982	32.291	9.920	9.920	0.000	0.000	0.000	0.000
26	A	3167	LYS	1	0.921	0.962	35.133	9.367	9.367	0.000	0.000	0.000	0.000
27	A	3168	LEU	0	0.019	0.013	36.636	0.279	0.279	0.000	0.000	0.000	0.000
28	A	3169	ILE	0	0.027	0.018	37.363	0.263	0.263	0.000	0.000	0.000	0.000
29	A	3170	LYS	1	0.865	0.935	40.135	7.417	7.417	0.000	0.000	0.000	0.000
30	A	3171	ALA	0	-0.004	-0.008	41.816	0.228	0.228	0.000	0.000	0.000	0.000
31	A	3172	VAL	0	0.042	0.017	42.831	0.205	0.205	0.000	0.000	0.000	0.000
32	A	3173	GLY	0	0.034	0.021	44.587	0.183	0.183	0.000	0.000	0.000	0.000
33	A	3174	ASN	0	0.027	0.008	45.706	0.177	0.177	0.000	0.000	0.000	0.000
34	A	3175	GLN	0	0.025	0.027	47.769	0.052	0.052	0.000	0.000	0.000	0.000
35	A	3176	VAL	0	0.024	0.014	48.956	0.175	0.175	0.000	0.000	0.000	0.000
36	A	3177	VAL	0	0.048	0.023	50.629	0.147	0.147	0.000	0.000	0.000	0.000
37	A	3178	THR	0	-0.021	-0.019	51.920	0.155	0.155	0.000	0.000	0.000	0.000
38	A	3179	THR	0	-0.039	-0.020	53.146	0.142	0.142	0.000	0.000	0.000	0.000
39	A	3180	GLN	0	-0.012	-0.006	54.195	0.123	0.123	0.000	0.000	0.000	0.000
40	A	3181	THR	0	0.002	0.002	56.473	0.129	0.129	0.000	0.000	0.000	0.000
41	A	3182	THR	0	-0.023	-0.009	57.805	0.116	0.116	0.000	0.000	0.000	0.000
42	A	3183	LEU	0	-0.020	0.005	59.576	0.107	0.107	0.000	0.000	0.000	0.000
43	A	3184	VAL	0	0.016	0.002	61.170	0.098	0.098	0.000	0.000	0.000	0.000
44	A	3185	ASN	0	-0.020	-0.025	62.084	0.130	0.130	0.000	0.000	0.000	0.000
45	A	3186	SER	0	-0.067	-0.034	63.247	0.083	0.083	0.000	0.000	0.000	0.000
46	A	3187	LEU	0	-0.047	-0.004	64.596	0.075	0.075	0.000	0.000	0.000	0.000
47	A	3188	GLY	0	0.071	0.056	67.385	0.098	0.098	0.000	0.000	0.000	0.000
48	A	3189	GLY	0	0.038	-0.002	68.886	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	3190	ASN	0	-0.038	-0.013	69.531	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	3191	ALA	0	0.002	0.022	65.109	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	3192	LYS	1	0.895	0.932	63.260	4.970	4.970	0.000	0.000	0.000	0.000
52	A	3193	VAL	0	-0.003	0.005	56.543	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	3194	ASN	0	-0.019	-0.018	59.524	0.098	0.098	0.000	0.000	0.000	0.000
54	A	3195	ALA	0	0.029	0.001	56.596	-0.091	-0.091	0.000	0.000	0.000	0.000
55	A	3196	ASP	-1	-0.869	-0.908	54.972	-5.594	-5.594	0.000	0.000	0.000	0.000
56	A	3197	GLY	0	-0.016	-0.006	54.142	-0.072	-0.072	0.000	0.000	0.000	0.000
57	A	3198	THR	0	-0.054	-0.036	55.026	0.043	0.043	0.000	0.000	0.000	0.000
58	A	3199	ILE	0	0.006	-0.009	57.314	0.006	0.006	0.000	0.000	0.000	0.000
59	A	3200	THR	0	-0.047	-0.002	60.684	0.033	0.033	0.000	0.000	0.000	0.000
60	A	3201	GLY	0	0.033	0.007	64.449	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	3202	PRO	0	-0.018	0.005	66.277	0.018	0.018	0.000	0.000	0.000	0.000
62	A	3203	THR	0	-0.057	-0.040	69.357	0.036	0.036	0.000	0.000	0.000	0.000
63	A	3204	TYR	0	-0.033	-0.038	70.165	0.005	0.005	0.000	0.000	0.000	0.000
64	A	3205	ASN	0	-0.036	-0.037	75.477	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	3206	VAL	0	0.006	0.020	78.947	0.048	0.048	0.000	0.000	0.000	0.000
66	A	3207	ALA	0	-0.005	-0.021	81.405	0.007	0.007	0.000	0.000	0.000	0.000
67	A	3208	GLN	0	-0.025	-0.009	84.765	0.023	0.023	0.000	0.000	0.000	0.000
68	A	3209	GLY	0	0.041	0.030	82.470	0.025	0.025	0.000	0.000	0.000	0.000
69	A	3210	ASN	0	-0.019	-0.007	77.407	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	3211	GLN	0	0.020	0.019	75.793	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	3212	THR	0	0.021	0.012	70.879	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	3213	ASN	0	-0.025	-0.009	70.276	-0.075	-0.075	0.000	0.000	0.000	0.000
73	A	3214	VAL	0	0.071	0.020	70.028	0.061	0.061	0.000	0.000	0.000	0.000
74	A	3215	GLY	0	0.016	0.018	72.317	0.058	0.058	0.000	0.000	0.000	0.000
75	A	3216	ASP	-1	-0.819	-0.920	74.104	-4.245	-4.245	0.000	0.000	0.000	0.000
76	A	3217	ALA	0	-0.029	-0.017	75.745	0.071	0.071	0.000	0.000	0.000	0.000
77	A	3218	LEU	0	-0.003	-0.010	74.143	0.061	0.061	0.000	0.000	0.000	0.000
78	A	3219	THR	0	0.023	0.019	78.084	0.063	0.063	0.000	0.000	0.000	0.000
79	A	3220	ALA	0	-0.036	-0.014	80.173	0.064	0.064	0.000	0.000	0.000	0.000
80	A	3221	LEU	0	-0.027	-0.027	79.489	0.064	0.064	0.000	0.000	0.000	0.000
81	A	3222	ASP	-1	-0.887	-0.928	82.135	-3.847	-3.847	0.000	0.000	0.000	0.000
82	A	3223	ASN	0	-0.018	-0.018	84.015	0.077	0.077	0.000	0.000	0.000	0.000
83	A	3224	ALA	0	-0.035	-0.015	85.903	0.061	0.061	0.000	0.000	0.000	0.000
84	A	3225	ILE	0	0.031	0.014	86.532	0.059	0.059	0.000	0.000	0.000	0.000
85	A	3226	ASN	0	0.015	0.010	87.090	0.062	0.062	0.000	0.000	0.000	0.000
86	A	3227	THR	0	-0.009	-0.007	90.397	0.062	0.062	0.000	0.000	0.000	0.000
87	A	3228	ALA	0	-0.013	-0.008	91.366	0.052	0.052	0.000	0.000	0.000	0.000
88	A	3229	ALA	0	-0.005	-0.005	92.478	0.043	0.043	0.000	0.000	0.000	0.000
89	A	3230	THR	0	-0.068	-0.032	94.204	0.050	0.050	0.000	0.000	0.000	0.000
90	A	3231	THR	0	-0.062	-0.042	95.964	0.040	0.040	0.000	0.000	0.000	0.000
91	A	3232	SER	0	0.000	0.013	96.071	0.033	0.033	0.000	0.000	0.000	0.000
92	A	3233	LYS	1	0.877	0.960	98.588	3.282	3.282	0.000	0.000	0.000	0.000
93	A	3234	SER	0	0.005	0.003	100.664	0.028	0.028	0.000	0.000	0.000	0.000
94	A	3235	THR	0	-0.063	-0.032	104.174	0.008	0.008	0.000	0.000	0.000	0.000
95	A	3236	VAL	0	0.020	0.012	107.205	0.010	0.010	0.000	0.000	0.000	0.000
96	A	3237	SER	0	-0.018	-0.009	110.915	0.001	0.001	0.000	0.000	0.000	0.000
97	A	3238	ASN	0	-0.021	-0.006	113.983	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	3239	GLY	0	0.064	0.034	117.755	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	3240	GLN	0	0.011	-0.022	120.445	0.003	0.003	0.000	0.000	0.000	0.000
100	A	3241	ASN	0	-0.009	-0.004	123.930	0.002	0.002	0.000	0.000	0.000	0.000
101	A	3242	ILE	0	0.003	0.028	118.807	0.002	0.002	0.000	0.000	0.000	0.000
102	A	3243	VAL	0	-0.003	-0.003	119.058	0.001	0.001	0.000	0.000	0.000	0.000
103	A	3244	VAL	0	-0.016	-0.010	113.377	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	3245	SER	0	-0.013	0.008	114.490	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	3246	LYS	1	0.959	0.986	105.403	3.060	3.060	0.000	0.000	0.000	0.000
106	A	3247	SER	0	-0.019	-0.005	108.624	0.001	0.001	0.000	0.000	0.000	0.000
107	A	3248	LYS	1	0.956	0.970	101.214	3.185	3.185	0.000	0.000	0.000	0.000
108	A	3249	ASN	0	0.026	0.012	102.681	0.047	0.047	0.000	0.000	0.000	0.000
109	A	3250	ALA	0	0.007	-0.013	101.339	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	3251	ASP	-1	-0.862	-0.909	97.094	-3.316	-3.316	0.000	0.000	0.000	0.000
111	A	3252	GLY	0	-0.023	-0.005	97.359	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	3253	SER	0	-0.091	-0.044	99.382	0.020	0.020	0.000	0.000	0.000	0.000
113	A	3254	ASP	-1	-0.915	-0.974	100.829	-3.148	-3.148	0.000	0.000	0.000	0.000
114	A	3255	ASN	0	-0.037	-0.018	104.395	0.021	0.021	0.000	0.000	0.000	0.000
115	A	3256	TYR	0	0.004	-0.024	106.076	0.012	0.012	0.000	0.000	0.000	0.000
116	A	3257	GLU	-1	-0.899	-0.933	110.764	-2.827	-2.827	0.000	0.000	0.000	0.000
117	A	3258	VAL	0	-0.019	-0.017	113.951	0.014	0.014	0.000	0.000	0.000	0.000
118	A	3259	SER	0	0.017	0.014	116.745	0.012	0.012	0.000	0.000	0.000	0.000
119	A	3260	THR	0	0.001	-0.009	120.391	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	3261	ALA	0	-0.044	-0.025	123.682	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	3262	LYS	1	0.941	0.949	125.599	2.573	2.573	0.000	0.000	0.000	0.000
122	A	3263	ASP	-1	-0.901	-0.933	128.666	-2.467	-2.467	0.000	0.000	0.000	0.000
123	A	3264	LEU	0	-0.059	-0.027	127.807	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	3265	THR	0	0.003	0.000	130.091	0.027	0.027	0.000	0.000	0.000	0.000
125	A	3266	VAL	0	-0.045	-0.024	129.907	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	3267	ASP	-1	-0.844	-0.908	132.210	-2.456	-2.456	0.000	0.000	0.000	0.000
127	A	3268	SER	0	-0.107	-0.073	133.499	0.025	0.025	0.000	0.000	0.000	0.000
128	A	3269	VAL	0	0.018	0.020	133.183	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	3270	LYS	1	0.889	0.940	133.958	2.430	2.430	0.000	0.000	0.000	0.000
130	A	3271	ALA	0	0.022	0.006	134.157	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	3272	GLY	0	0.007	0.006	135.655	0.018	0.018	0.000	0.000	0.000	0.000
132	A	3273	ASP	-1	-0.885	-0.945	137.463	-2.331	-2.331	0.000	0.000	0.000	0.000
133	A	3274	THR	0	-0.012	0.007	139.941	0.025	0.025	0.000	0.000	0.000	0.000
134	A	3275	VAL	0	-0.038	-0.019	138.545	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	3276	LEU	0	0.035	0.028	136.937	0.021	0.021	0.000	0.000	0.000	0.000
136	A	3277	ASN	0	0.034	-0.009	138.012	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	3278	ASN	0	0.034	0.011	139.614	0.007	0.007	0.000	0.000	0.000	0.000
138	A	3279	ALA	0	-0.048	-0.012	141.207	0.014	0.014	0.000	0.000	0.000	0.000
139	A	3280	GLY	0	0.038	0.023	143.215	0.022	0.022	0.000	0.000	0.000	0.000
140	A	3281	ILE	0	-0.015	-0.003	142.233	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	3282	THR	0	-0.037	-0.019	143.510	0.024	0.024	0.000	0.000	0.000	0.000
142	A	3283	ILE	0	0.017	0.012	143.546	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	3284	GLY	0	0.033	0.002	144.017	0.019	0.019	0.000	0.000	0.000	0.000
144	A	3285	ASN	0	-0.052	-0.029	145.182	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	3286	ASN	0	0.021	-0.006	146.496	0.002	0.002	0.000	0.000	0.000	0.000
146	A	3287	ALA	0	-0.027	0.008	148.397	0.019	0.019	0.000	0.000	0.000	0.000
147	A	3288	VAL	0	0.018	0.007	149.085	0.020	0.020	0.000	0.000	0.000	0.000
148	A	3289	VAL	0	-0.010	-0.004	148.460	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	3290	LEU	0	0.010	0.008	147.363	0.018	0.018	0.000	0.000	0.000	0.000
150	A	3291	ASN	0	0.082	0.047	147.594	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	3292	ASN	0	-0.003	-0.014	148.688	0.015	0.015	0.000	0.000	0.000	0.000
152	A	3293	THR	0	-0.058	-0.027	150.377	0.015	0.015	0.000	0.000	0.000	0.000
153	A	3294	GLY	0	0.048	0.019	152.623	0.019	0.019	0.000	0.000	0.000	0.000
154	A	3295	LEU	0	0.005	0.011	151.996	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	3296	THR	0	-0.015	-0.026	153.167	0.022	0.022	0.000	0.000	0.000	0.000
156	A	3297	ILE	0	0.000	0.010	153.256	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	3298	SER	0	-0.005	0.007	153.430	0.022	0.022	0.000	0.000	0.000	0.000
158	A	3299	GLY	0	-0.004	-0.006	155.273	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	3300	GLY	0	-0.064	-0.038	158.284	0.011	0.011	0.000	0.000	0.000	0.000
160	A	3301	PRO	0	-0.015	0.002	159.153	0.003	0.003	0.000	0.000	0.000	0.000
161	A	3302	SER	0	0.003	-0.008	157.952	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	3303	VAL	0	-0.007	0.002	157.426	0.016	0.016	0.000	0.000	0.000	0.000
163	A	3304	THR	0	0.012	0.005	156.504	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	3305	LEU	0	0.048	0.005	156.056	0.012	0.012	0.000	0.000	0.000	0.000
165	A	3306	ALA	0	-0.063	-0.013	159.123	0.012	0.012	0.000	0.000	0.000	0.000
166	A	3307	GLY	0	0.002	0.010	161.486	0.017	0.017	0.000	0.000	0.000	0.000
167	A	3308	ILE	0	-0.039	-0.026	161.725	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	3309	ASP	-1	-0.844	-0.896	162.069	-1.997	-1.997	0.000	0.000	0.000	0.000
169	A	3310	ALA	0	0.008	-0.013	162.696	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	3311	GLY	0	0.005	-0.010	162.978	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	3312	ASN	0	-0.082	-0.039	163.909	0.006	0.006	0.000	0.000	0.000	0.000
172	A	3313	LYS	1	0.949	0.981	161.877	2.019	2.019	0.000	0.000	0.000	0.000
173	A	3314	THR	0	-0.021	-0.013	166.927	0.001	0.001	0.000	0.000	0.000	0.000
174	A	3315	ILE	0	0.067	0.034	166.370	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	3316	GLN	0	-0.050	-0.032	166.244	0.014	0.014	0.000	0.000	0.000	0.000
176	A	3317	ASN	0	-0.030	-0.020	164.968	0.002	0.002	0.000	0.000	0.000	0.000
177	A	3318	VAL	0	0.046	0.043	167.585	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	3319	ALA	0	0.006	0.003	169.597	0.012	0.012	0.000	0.000	0.000	0.000
179	A	3320	ASN	0	-0.013	-0.011	171.353	0.001	0.001	0.000	0.000	0.000	0.000
180	A	3321	ALA	0	0.027	0.017	174.037	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	3322	VAL	0	-0.055	-0.018	174.228	0.012	0.012	0.000	0.000	0.000	0.000
182	A	3323	ASN	0	-0.069	-0.049	172.188	0.017	0.017	0.000	0.000	0.000	0.000
183	A	3324	ALA	0	0.012	-0.005	175.695	0.001	0.001	0.000	0.000	0.000	0.000
184	A	3325	THR	0	-0.032	-0.015	172.260	0.004	0.004	0.000	0.000	0.000	0.000
185	A	3326	ASP	-1	-0.809	-0.874	171.802	-1.927	-1.927	0.000	0.000	0.000	0.000
186	A	3327	ALA	0	-0.017	-0.015	171.229	0.010	0.010	0.000	0.000	0.000	0.000
187	A	3328	VAL	0	0.032	0.023	173.102	0.001	0.001	0.000	0.000	0.000	0.000
188	A	3329	ASN	0	-0.024	-0.025	173.852	0.007	0.007	0.000	0.000	0.000	0.000
189	A	3330	LYS	1	1.006	0.977	175.580	1.846	1.846	0.000	0.000	0.000	0.000
190	A	3331	GLY	0	0.011	0.011	177.630	0.012	0.012	0.000	0.000	0.000	0.000
191	A	3332	GLN	0	0.057	0.018	176.808	0.004	0.004	0.000	0.000	0.000	0.000
192	A	3333	MET	0	0.009	0.021	180.411	0.008	0.008	0.000	0.000	0.000	0.000
193	A	3334	LYS	1	0.848	0.923	182.004	1.785	1.785	0.000	0.000	0.000	0.000
194	A	3335	GLN	0	0.021	0.017	183.383	0.021	0.021	0.000	0.000	0.000	0.000
195	A	3336	ILE	0	0.039	0.015	185.294	0.013	0.013	0.000	0.000	0.000	0.000
196	A	3337	GLU	-1	-0.885	-0.955	184.365	-1.778	-1.778	0.000	0.000	0.000	0.000
197	A	3338	ASP	-1	-0.865	-0.930	187.795	-1.746	-1.746	0.000	0.000	0.000	0.000
198	A	3339	LYS	1	0.831	0.919	189.322	1.746	1.746	0.000	0.000	0.000	0.000
199	A	3340	ILE	0	0.015	0.010	190.162	0.011	0.011	0.000	0.000	0.000	0.000
200	A	3341	GLU	-1	-0.877	-0.934	192.223	-1.680	-1.680	0.000	0.000	0.000	0.000
201	A	3342	GLU	-1	-0.812	-0.885	193.945	-1.654	-1.654	0.000	0.000	0.000	0.000
202	A	3343	ILE	0	-0.021	-0.010	195.086	0.013	0.013	0.000	0.000	0.000	0.000
203	A	3344	LEU	0	0.024	0.000	195.113	0.011	0.011	0.000	0.000	0.000	0.000
204	A	3345	SER	0	0.001	0.009	197.878	0.013	0.013	0.000	0.000	0.000	0.000
205	A	3346	LYS	1	0.759	0.861	199.207	1.662	1.662	0.000	0.000	0.000	0.000
206	A	3347	ILE	0	0.004	-0.008	200.079	0.011	0.011	0.000	0.000	0.000	0.000
207	A	3348	TYR	0	0.029	0.024	202.246	0.011	0.011	0.000	0.000	0.000	0.000
208	A	3349	HIS	0	-0.019	-0.024	202.908	0.014	0.014	0.000	0.000	0.000	0.000
209	A	3350	ILE	0	-0.001	0.006	205.924	0.011	0.011	0.000	0.000	0.000	0.000
210	A	3351	GLU	-1	-0.937	-0.967	204.912	-1.598	-1.598	0.000	0.000	0.000	0.000
211	A	3352	ASN	0	-0.040	-0.027	208.280	0.018	0.018	0.000	0.000	0.000	0.000
212	A	3353	GLU	-1	-0.899	-0.944	210.150	-1.538	-1.538	0.000	0.000	0.000	0.000
213	A	3354	ILE	0	-0.012	-0.003	211.236	0.013	0.013	0.000	0.000	0.000	0.000
214	A	3355	ALA	0	-0.030	-0.019	212.670	0.011	0.011	0.000	0.000	0.000	0.000
215	A	3356	ARG	1	0.969	0.994	214.299	1.524	1.524	0.000	0.000	0.000	0.000
216	A	3357	ILE	0	0.021	0.005	216.069	0.012	0.012	0.000	0.000	0.000	0.000
217	A	3358	LYS	1	0.963	0.981	213.599	1.549	1.549	0.000	0.000	0.000	0.000
218	A	3359	LYS	1	0.932	0.973	218.552	1.495	1.495	0.000	0.000	0.000	0.000
219	A	3360	LEU	0	-0.002	-0.021	219.931	0.009	0.009	0.000	0.000	0.000	0.000
220	A	3361	ILE	0	0.019	0.023	221.504	0.009	0.009	0.000	0.000	0.000	0.000
221	A	3362	LYS	1	0.906	0.955	222.952	1.476	1.476	0.000	0.000	0.000	0.000
222	A	3363	LEU	0	-0.036	-0.035	223.825	0.006	0.006	0.000	0.000	0.000	0.000
223	A	3364	HIS	0	0.009	0.023	226.262	0.002	0.002	0.000	0.000	0.000	0.000
224	A	3365	HIS	0	-0.102	-0.047	226.681	0.005	0.005	0.000	0.000	0.000	0.000
225	A	3366	HIS	0	-0.011	0.008	228.984	0.005	0.005	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:3142:LYS)