FMO DATABASE

FMODB ID: 6694Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1353344.673185
FMO2-HF: Nuclear repulsion	1271228.971972
FMO2-HF: Total energy	-82115.701214
FMO2-MP2: Total energy	-82359.12366

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.
-158.712	-158.415	29.264	-16.516	-13.044	-0.157

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 : 0.885 / q_NPA : 0.917

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	-0.015	-0.005	3.053	4.477	8.627	0.026	-2.173	-2.002	0.007
4	A	3145	GLU	-1	-0.784	-0.886	1.700	-141.570	-147.014	29.196	-13.544	-10.208	-0.158
5	A	3146	ASP	-1	-0.802	-0.905	3.405	-56.125	-54.534	0.042	-0.799	-0.834	-0.006
6	A	3147	LYS	1	0.869	0.927	5.610	34.558	34.558	0.000	0.000	0.000	0.000
7	A	3148	ILE	0	-0.006	0.005	7.891	3.721	3.721	0.000	0.000	0.000	0.000
8	A	3149	GLU	-1	-0.914	-0.950	8.387	-28.375	-28.375	0.000	0.000	0.000	0.000
9	A	3150	GLU	-1	-0.815	-0.896	9.805	-18.015	-18.015	0.000	0.000	0.000	0.000
10	A	3151	ILE	0	-0.043	-0.025	11.840	2.380	2.380	0.000	0.000	0.000	0.000
11	A	3152	LEU	0	0.009	0.001	12.296	1.827	1.827	0.000	0.000	0.000	0.000
12	A	3153	SER	0	-0.004	0.009	14.035	2.041	2.041	0.000	0.000	0.000	0.000
13	A	3154	LYS	1	0.831	0.884	15.547	19.877	19.877	0.000	0.000	0.000	0.000
14	A	3155	ILE	0	-0.012	0.004	17.104	1.059	1.059	0.000	0.000	0.000	0.000
15	A	3156	TYR	0	0.067	0.045	18.720	1.028	1.028	0.000	0.000	0.000	0.000
16	A	3157	HIS	0	-0.018	-0.006	18.041	1.583	1.583	0.000	0.000	0.000	0.000
17	A	3158	ILE	0	-0.008	-0.001	21.399	0.855	0.855	0.000	0.000	0.000	0.000
18	A	3159	GLU	-1	-0.913	-0.963	22.161	-13.398	-13.398	0.000	0.000	0.000	0.000
19	A	3160	ASN	0	-0.056	-0.038	23.393	1.100	1.100	0.000	0.000	0.000	0.000
20	A	3161	GLU	-1	-0.817	-0.894	26.256	-10.343	-10.343	0.000	0.000	0.000	0.000
21	A	3162	ILE	0	-0.019	-0.009	27.775	0.619	0.619	0.000	0.000	0.000	0.000
22	A	3163	ALA	0	-0.034	-0.019	29.153	0.494	0.494	0.000	0.000	0.000	0.000
23	A	3164	ARG	1	0.840	0.906	29.102	10.835	10.835	0.000	0.000	0.000	0.000
24	A	3165	ILE	0	0.034	0.008	30.774	0.418	0.418	0.000	0.000	0.000	0.000
25	A	3166	LYS	1	0.954	0.979	31.594	10.291	10.291	0.000	0.000	0.000	0.000
26	A	3167	LYS	1	0.944	0.977	33.537	9.683	9.683	0.000	0.000	0.000	0.000
27	A	3168	LEU	0	0.006	0.011	35.448	0.280	0.280	0.000	0.000	0.000	0.000
28	A	3169	ILE	0	0.032	0.017	36.871	0.259	0.259	0.000	0.000	0.000	0.000
29	A	3170	LYS	1	0.895	0.947	39.713	7.465	7.465	0.000	0.000	0.000	0.000
30	A	3171	ALA	0	-0.014	-0.006	41.202	0.223	0.223	0.000	0.000	0.000	0.000
31	A	3172	VAL	0	0.054	0.020	42.481	0.211	0.211	0.000	0.000	0.000	0.000
32	A	3173	GLY	0	0.027	0.013	44.022	0.183	0.183	0.000	0.000	0.000	0.000
33	A	3174	ASN	0	0.006	-0.002	44.959	0.191	0.191	0.000	0.000	0.000	0.000
34	A	3175	GLN	0	0.024	0.033	46.878	0.056	0.056	0.000	0.000	0.000	0.000
35	A	3176	VAL	0	0.017	0.021	48.242	0.174	0.174	0.000	0.000	0.000	0.000
36	A	3177	VAL	0	0.058	0.033	50.089	0.143	0.143	0.000	0.000	0.000	0.000
37	A	3178	THR	0	-0.014	-0.009	51.179	0.165	0.165	0.000	0.000	0.000	0.000
38	A	3179	THR	0	-0.035	-0.017	52.389	0.152	0.152	0.000	0.000	0.000	0.000
39	A	3180	GLN	0	-0.010	-0.010	53.569	0.061	0.061	0.000	0.000	0.000	0.000
40	A	3181	THR	0	-0.008	-0.013	55.751	0.135	0.135	0.000	0.000	0.000	0.000
41	A	3182	THR	0	-0.027	-0.023	56.868	0.119	0.119	0.000	0.000	0.000	0.000
42	A	3183	LEU	0	-0.016	0.007	58.899	0.108	0.108	0.000	0.000	0.000	0.000
43	A	3184	VAL	0	-0.002	-0.001	60.595	0.099	0.099	0.000	0.000	0.000	0.000
44	A	3185	ASN	0	-0.008	-0.017	61.427	0.131	0.131	0.000	0.000	0.000	0.000
45	A	3186	SER	0	-0.064	-0.033	62.535	0.083	0.083	0.000	0.000	0.000	0.000
46	A	3187	LEU	0	-0.039	-0.003	64.002	0.078	0.078	0.000	0.000	0.000	0.000
47	A	3188	GLY	0	0.067	0.051	66.630	0.098	0.098	0.000	0.000	0.000	0.000
48	A	3189	GLY	0	0.029	0.000	68.425	-0.029	-0.029	0.000	0.000	0.000	0.000
49	A	3190	ASN	0	-0.040	-0.025	69.419	0.002	0.002	0.000	0.000	0.000	0.000
50	A	3191	ALA	0	0.006	0.023	64.985	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	3192	LYS	1	0.863	0.906	62.835	5.036	5.036	0.000	0.000	0.000	0.000
52	A	3193	VAL	0	0.018	0.006	56.272	0.005	0.005	0.000	0.000	0.000	0.000
53	A	3194	ASN	0	-0.038	-0.013	58.956	0.130	0.130	0.000	0.000	0.000	0.000
54	A	3195	ALA	0	0.024	-0.001	56.576	-0.095	-0.095	0.000	0.000	0.000	0.000
55	A	3196	ASP	-1	-0.834	-0.888	54.991	-5.662	-5.662	0.000	0.000	0.000	0.000
56	A	3197	GLY	0	-0.003	0.002	54.050	-0.095	-0.095	0.000	0.000	0.000	0.000
57	A	3198	THR	0	-0.075	-0.056	54.993	0.035	0.035	0.000	0.000	0.000	0.000
58	A	3199	ILE	0	-0.001	-0.019	57.269	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	3200	THR	0	-0.038	0.016	60.572	0.043	0.043	0.000	0.000	0.000	0.000
60	A	3201	GLY	0	0.050	0.013	64.287	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	3202	PRO	0	-0.017	0.000	65.862	0.022	0.022	0.000	0.000	0.000	0.000
62	A	3203	THR	0	-0.031	-0.029	69.081	0.025	0.025	0.000	0.000	0.000	0.000
63	A	3204	TYR	0	-0.046	-0.033	69.580	0.027	0.027	0.000	0.000	0.000	0.000
64	A	3205	ASN	0	-0.046	-0.027	75.101	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	3206	VAL	0	0.022	0.022	78.505	0.052	0.052	0.000	0.000	0.000	0.000
66	A	3207	ALA	0	0.009	-0.005	80.950	0.005	0.005	0.000	0.000	0.000	0.000
67	A	3208	GLN	0	-0.014	-0.002	84.309	0.014	0.014	0.000	0.000	0.000	0.000
68	A	3209	GLY	0	0.023	0.023	82.313	0.026	0.026	0.000	0.000	0.000	0.000
69	A	3210	ASN	0	-0.024	-0.015	77.264	-0.040	-0.040	0.000	0.000	0.000	0.000
70	A	3211	GLN	0	0.008	0.000	75.549	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	3212	THR	0	0.019	0.010	70.512	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	3213	ASN	0	-0.039	-0.035	69.950	-0.079	-0.079	0.000	0.000	0.000	0.000
73	A	3214	VAL	0	0.075	0.020	69.691	0.066	0.066	0.000	0.000	0.000	0.000
74	A	3215	GLY	0	0.023	0.028	72.029	0.056	0.056	0.000	0.000	0.000	0.000
75	A	3216	ASP	-1	-0.806	-0.887	73.652	-4.254	-4.254	0.000	0.000	0.000	0.000
76	A	3217	ALA	0	-0.031	-0.018	75.221	0.069	0.069	0.000	0.000	0.000	0.000
77	A	3218	LEU	0	0.000	-0.009	74.061	0.063	0.063	0.000	0.000	0.000	0.000
78	A	3219	THR	0	0.004	-0.003	77.262	0.063	0.063	0.000	0.000	0.000	0.000
79	A	3220	ALA	0	0.001	0.003	79.695	0.066	0.066	0.000	0.000	0.000	0.000
80	A	3221	LEU	0	-0.025	-0.018	78.851	0.062	0.062	0.000	0.000	0.000	0.000
81	A	3222	ASP	-1	-0.875	-0.933	81.861	-3.822	-3.822	0.000	0.000	0.000	0.000
82	A	3223	ASN	0	-0.017	-0.019	83.334	0.094	0.094	0.000	0.000	0.000	0.000
83	A	3224	ALA	0	-0.008	0.009	85.418	0.061	0.061	0.000	0.000	0.000	0.000
84	A	3225	ILE	0	-0.004	0.000	85.180	0.057	0.057	0.000	0.000	0.000	0.000
85	A	3226	ASN	0	-0.016	-0.005	86.373	0.086	0.086	0.000	0.000	0.000	0.000
86	A	3227	THR	0	-0.033	-0.016	89.676	0.062	0.062	0.000	0.000	0.000	0.000
87	A	3228	ALA	0	0.015	0.004	90.791	0.049	0.049	0.000	0.000	0.000	0.000
88	A	3229	ALA	0	-0.012	0.004	91.680	0.047	0.047	0.000	0.000	0.000	0.000
89	A	3230	THR	0	-0.053	-0.031	93.502	0.050	0.050	0.000	0.000	0.000	0.000
90	A	3231	THR	0	-0.010	-0.022	95.600	0.030	0.030	0.000	0.000	0.000	0.000
91	A	3232	SER	0	-0.044	-0.026	95.265	0.034	0.034	0.000	0.000	0.000	0.000
92	A	3233	LYS	1	0.832	0.934	97.935	3.289	3.289	0.000	0.000	0.000	0.000
93	A	3234	SER	0	0.011	-0.002	99.989	0.034	0.034	0.000	0.000	0.000	0.000
94	A	3235	THR	0	-0.078	-0.041	103.428	0.010	0.010	0.000	0.000	0.000	0.000
95	A	3236	VAL	0	0.017	0.014	106.689	0.008	0.008	0.000	0.000	0.000	0.000
96	A	3237	SER	0	-0.003	0.000	110.415	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	3238	ASN	0	-0.020	-0.018	113.487	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	3239	GLY	0	0.056	0.024	117.289	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	3240	GLN	0	0.014	-0.004	120.222	0.001	0.001	0.000	0.000	0.000	0.000
100	A	3241	ASN	0	-0.013	-0.010	123.715	0.006	0.006	0.000	0.000	0.000	0.000
101	A	3242	ILE	0	-0.007	0.014	118.707	0.001	0.001	0.000	0.000	0.000	0.000
102	A	3243	VAL	0	0.003	0.003	118.745	0.001	0.001	0.000	0.000	0.000	0.000
103	A	3244	VAL	0	-0.024	-0.019	112.964	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	3245	SER	0	-0.056	-0.028	114.137	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	3246	LYS	1	0.850	0.915	104.471	3.081	3.081	0.000	0.000	0.000	0.000
106	A	3247	SER	0	0.011	0.006	108.315	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	3248	LYS	1	0.820	0.884	100.509	3.209	3.209	0.000	0.000	0.000	0.000
108	A	3249	ASN	0	0.003	0.021	101.905	0.053	0.053	0.000	0.000	0.000	0.000
109	A	3250	ALA	0	0.014	-0.009	100.758	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	3251	ASP	-1	-0.814	-0.868	96.637	-3.323	-3.323	0.000	0.000	0.000	0.000
111	A	3252	GLY	0	0.014	0.017	96.586	-0.038	-0.038	0.000	0.000	0.000	0.000
112	A	3253	SER	0	-0.058	-0.041	98.699	0.020	0.020	0.000	0.000	0.000	0.000
113	A	3254	ASP	-1	-0.823	-0.911	100.077	-3.178	-3.178	0.000	0.000	0.000	0.000
114	A	3255	ASN	0	-0.035	-0.027	103.645	0.013	0.013	0.000	0.000	0.000	0.000
115	A	3256	TYR	0	0.018	-0.011	104.970	0.004	0.004	0.000	0.000	0.000	0.000
116	A	3257	GLU	-1	-0.832	-0.875	110.260	-2.836	-2.836	0.000	0.000	0.000	0.000
117	A	3258	VAL	0	0.012	-0.005	113.356	0.009	0.009	0.000	0.000	0.000	0.000
118	A	3259	SER	0	-0.032	-0.016	116.303	0.014	0.014	0.000	0.000	0.000	0.000
119	A	3260	THR	0	0.003	-0.001	120.104	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	3261	ALA	0	-0.019	-0.004	123.390	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	3262	LYS	1	0.933	0.954	125.321	2.580	2.580	0.000	0.000	0.000	0.000
122	A	3263	ASP	-1	-0.895	-0.930	128.293	-2.482	-2.482	0.000	0.000	0.000	0.000
123	A	3264	LEU	0	-0.033	-0.022	127.647	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	3265	THR	0	-0.038	-0.032	129.820	0.024	0.024	0.000	0.000	0.000	0.000
125	A	3266	VAL	0	-0.009	0.002	129.241	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	3267	ASP	-1	-0.871	-0.925	131.414	-2.469	-2.469	0.000	0.000	0.000	0.000
127	A	3268	SER	0	-0.080	-0.055	133.429	0.025	0.025	0.000	0.000	0.000	0.000
128	A	3269	VAL	0	0.012	0.011	132.761	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	3270	LYS	1	0.879	0.931	133.719	2.423	2.423	0.000	0.000	0.000	0.000
130	A	3271	ALA	0	0.021	0.012	133.806	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	3272	GLY	0	0.038	0.022	135.237	0.019	0.019	0.000	0.000	0.000	0.000
132	A	3273	ASP	-1	-0.903	-0.957	137.068	-2.346	-2.346	0.000	0.000	0.000	0.000
133	A	3274	THR	0	-0.014	0.011	139.644	0.024	0.024	0.000	0.000	0.000	0.000
134	A	3275	VAL	0	-0.032	-0.024	138.390	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	3276	LEU	0	0.030	0.022	136.843	0.021	0.021	0.000	0.000	0.000	0.000
136	A	3277	ASN	0	0.024	-0.004	137.752	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	3278	ASN	0	0.046	0.023	139.086	0.006	0.006	0.000	0.000	0.000	0.000
138	A	3279	ALA	0	-0.023	0.000	140.644	0.013	0.013	0.000	0.000	0.000	0.000
139	A	3280	GLY	0	0.008	0.003	142.870	0.022	0.022	0.000	0.000	0.000	0.000
140	A	3281	ILE	0	0.001	0.000	141.810	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	3282	THR	0	-0.053	-0.033	143.248	0.023	0.023	0.000	0.000	0.000	0.000
142	A	3283	ILE	0	0.009	0.010	143.156	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	3284	GLY	0	0.042	0.014	143.387	0.019	0.019	0.000	0.000	0.000	0.000
144	A	3285	ASN	0	-0.044	-0.028	144.513	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	3286	ASN	0	-0.004	-0.009	145.952	0.005	0.005	0.000	0.000	0.000	0.000
146	A	3287	ALA	0	0.006	0.016	147.955	0.019	0.019	0.000	0.000	0.000	0.000
147	A	3288	VAL	0	0.004	-0.001	148.542	0.020	0.020	0.000	0.000	0.000	0.000
148	A	3289	VAL	0	-0.012	-0.003	147.879	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	3290	LEU	0	0.014	0.007	147.038	0.019	0.019	0.000	0.000	0.000	0.000
150	A	3291	ASN	0	0.074	0.050	147.144	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	3292	ASN	0	0.024	0.001	147.803	0.008	0.008	0.000	0.000	0.000	0.000
152	A	3293	THR	0	-0.075	-0.041	149.592	0.014	0.014	0.000	0.000	0.000	0.000
153	A	3294	GLY	0	0.054	0.017	152.205	0.021	0.021	0.000	0.000	0.000	0.000
154	A	3295	LEU	0	-0.002	0.016	151.333	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	3296	THR	0	-0.025	-0.036	152.695	0.022	0.022	0.000	0.000	0.000	0.000
156	A	3297	ILE	0	0.011	0.016	152.639	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	3298	SER	0	0.009	0.014	152.784	0.022	0.022	0.000	0.000	0.000	0.000
158	A	3299	GLY	0	0.011	0.004	154.720	0.000	0.000	0.000	0.000	0.000	0.000
159	A	3300	GLY	0	-0.046	-0.027	157.682	0.015	0.015	0.000	0.000	0.000	0.000
160	A	3301	PRO	0	0.007	0.013	158.033	0.004	0.004	0.000	0.000	0.000	0.000
161	A	3302	SER	0	-0.013	-0.011	157.362	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	3303	VAL	0	0.007	-0.004	156.871	0.016	0.016	0.000	0.000	0.000	0.000
163	A	3304	THR	0	-0.014	-0.006	156.182	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	3305	LEU	0	0.026	0.003	154.691	0.013	0.013	0.000	0.000	0.000	0.000
165	A	3306	ALA	0	-0.032	-0.001	158.639	0.011	0.011	0.000	0.000	0.000	0.000
166	A	3307	GLY	0	0.004	0.012	161.137	0.018	0.018	0.000	0.000	0.000	0.000
167	A	3308	ILE	0	-0.039	-0.023	161.100	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	3309	ASP	-1	-0.853	-0.915	161.698	-2.000	-2.000	0.000	0.000	0.000	0.000
169	A	3310	ALA	0	0.016	0.003	162.032	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	3311	GLY	0	0.027	0.013	161.984	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	3312	ASN	0	-0.084	-0.045	162.851	0.009	0.009	0.000	0.000	0.000	0.000
172	A	3313	LYS	1	0.865	0.934	160.965	2.035	2.035	0.000	0.000	0.000	0.000
173	A	3314	THR	0	0.007	0.004	166.366	0.001	0.001	0.000	0.000	0.000	0.000
174	A	3315	ILE	0	0.047	0.028	165.818	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	3316	GLN	0	-0.046	-0.034	165.700	0.012	0.012	0.000	0.000	0.000	0.000
176	A	3317	ASN	0	-0.019	-0.020	164.079	0.002	0.002	0.000	0.000	0.000	0.000
177	A	3318	VAL	0	0.015	0.027	167.619	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	3319	ALA	0	0.028	0.015	169.084	0.014	0.014	0.000	0.000	0.000	0.000
179	A	3320	ASN	0	-0.037	-0.023	170.921	0.001	0.001	0.000	0.000	0.000	0.000
180	A	3321	ALA	0	0.022	0.020	173.663	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	3322	VAL	0	-0.048	-0.033	174.074	0.013	0.013	0.000	0.000	0.000	0.000
182	A	3323	ASN	0	-0.048	-0.040	171.355	0.015	0.015	0.000	0.000	0.000	0.000
183	A	3324	ALA	0	-0.026	-0.023	175.213	0.001	0.001	0.000	0.000	0.000	0.000
184	A	3325	THR	0	0.007	-0.002	171.886	0.005	0.005	0.000	0.000	0.000	0.000
185	A	3326	ASP	-1	-0.794	-0.850	171.399	-1.926	-1.926	0.000	0.000	0.000	0.000
186	A	3327	ALA	0	-0.009	-0.013	170.426	0.010	0.010	0.000	0.000	0.000	0.000
187	A	3328	VAL	0	0.027	0.017	172.345	0.000	0.000	0.000	0.000	0.000	0.000
188	A	3329	ASN	0	-0.004	-0.002	173.522	0.005	0.005	0.000	0.000	0.000	0.000
189	A	3330	LYS	1	0.843	0.887	175.276	1.832	1.832	0.000	0.000	0.000	0.000
190	A	3331	GLY	0	0.015	0.013	177.097	0.012	0.012	0.000	0.000	0.000	0.000
191	A	3332	GLN	0	0.029	-0.002	176.563	0.005	0.005	0.000	0.000	0.000	0.000
192	A	3333	MET	0	-0.010	0.007	179.752	0.008	0.008	0.000	0.000	0.000	0.000
193	A	3334	LYS	1	0.824	0.909	181.310	1.785	1.785	0.000	0.000	0.000	0.000
194	A	3335	GLN	0	0.055	0.043	182.927	0.023	0.023	0.000	0.000	0.000	0.000
195	A	3336	ILE	0	0.009	0.018	183.992	0.013	0.013	0.000	0.000	0.000	0.000
196	A	3337	GLU	-1	-0.736	-0.875	183.053	-1.789	-1.789	0.000	0.000	0.000	0.000
197	A	3338	ASP	-1	-0.861	-0.938	186.719	-1.754	-1.754	0.000	0.000	0.000	0.000
198	A	3339	LYS	1	0.838	0.904	188.104	1.757	1.757	0.000	0.000	0.000	0.000
199	A	3340	ILE	0	0.009	0.009	189.495	0.009	0.009	0.000	0.000	0.000	0.000
200	A	3341	GLU	-1	-0.840	-0.893	191.749	-1.681	-1.681	0.000	0.000	0.000	0.000
201	A	3342	GLU	-1	-0.831	-0.888	193.559	-1.659	-1.659	0.000	0.000	0.000	0.000
202	A	3343	ILE	0	-0.027	-0.013	194.307	0.013	0.013	0.000	0.000	0.000	0.000
203	A	3344	LEU	0	0.018	0.007	194.169	0.011	0.011	0.000	0.000	0.000	0.000
204	A	3345	SER	0	0.020	-0.015	197.308	0.014	0.014	0.000	0.000	0.000	0.000
205	A	3346	LYS	1	0.757	0.872	198.447	1.667	1.667	0.000	0.000	0.000	0.000
206	A	3347	ILE	0	-0.008	-0.004	199.233	0.011	0.011	0.000	0.000	0.000	0.000
207	A	3348	TYR	0	0.046	0.034	201.803	0.011	0.011	0.000	0.000	0.000	0.000
208	A	3349	HIS	0	-0.052	-0.045	202.113	0.014	0.014	0.000	0.000	0.000	0.000
209	A	3350	ILE	0	-0.016	-0.001	204.509	0.012	0.012	0.000	0.000	0.000	0.000
210	A	3351	GLU	-1	-0.921	-0.968	204.244	-1.603	-1.603	0.000	0.000	0.000	0.000
211	A	3352	ASN	0	-0.027	-0.014	207.704	0.015	0.015	0.000	0.000	0.000	0.000
212	A	3353	GLU	-1	-0.897	-0.950	209.515	-1.536	-1.536	0.000	0.000	0.000	0.000
213	A	3354	ILE	0	-0.002	-0.009	210.726	0.012	0.012	0.000	0.000	0.000	0.000
214	A	3355	ALA	0	-0.024	-0.009	212.009	0.010	0.010	0.000	0.000	0.000	0.000
215	A	3356	ARG	1	0.956	0.988	213.690	1.526	1.526	0.000	0.000	0.000	0.000
216	A	3357	ILE	0	0.022	0.000	215.490	0.012	0.012	0.000	0.000	0.000	0.000
217	A	3358	LYS	1	0.951	0.978	213.155	1.551	1.551	0.000	0.000	0.000	0.000
218	A	3359	LYS	1	0.930	0.972	217.961	1.497	1.497	0.000	0.000	0.000	0.000
219	A	3360	LEU	0	-0.006	-0.009	218.904	0.009	0.009	0.000	0.000	0.000	0.000
220	A	3361	ILE	0	0.038	0.019	220.976	0.009	0.009	0.000	0.000	0.000	0.000
221	A	3362	LYS	1	0.892	0.948	222.387	1.477	1.477	0.000	0.000	0.000	0.000
222	A	3363	LEU	0	-0.028	-0.024	222.985	0.006	0.006	0.000	0.000	0.000	0.000
223	A	3364	HIS	0	0.005	0.008	225.700	0.002	0.002	0.000	0.000	0.000	0.000
224	A	3365	HIS	0	-0.079	-0.039	225.692	0.005	0.005	0.000	0.000	0.000	0.000
225	A	3366	HIS	0	-0.018	0.012	228.449	0.004	0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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