FMO DATABASE

FMODB ID: 226MR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1352753.972604
FMO2-HF: Nuclear repulsion	1270638.606971
FMO2-HF: Total energy	-82115.365633
FMO2-MP2: Total energy	-82358.838954

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.
-158.79	-157.454	26.749	-15.365	-12.72	-0.155

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 : 0.864 / q_NPA : 0.907

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	0.016	-0.002	2.654	1.229	4.363	0.164	-1.411	-1.887	0.006
4	A	3145	GLU	-1	-0.791	-0.880	1.782	-141.232	-143.461	26.585	-13.826	-10.530	-0.160
5	A	3146	ASP	-1	-0.824	-0.905	4.123	-51.353	-50.922	0.000	-0.128	-0.303	-0.001
6	A	3147	LYS	1	0.845	0.916	5.981	33.477	33.477	0.000	0.000	0.000	0.000
7	A	3148	ILE	0	-0.020	-0.008	7.757	3.626	3.626	0.000	0.000	0.000	0.000
8	A	3149	GLU	-1	-0.914	-0.951	8.694	-28.431	-28.431	0.000	0.000	0.000	0.000
9	A	3150	GLU	-1	-0.824	-0.899	10.038	-18.080	-18.080	0.000	0.000	0.000	0.000
10	A	3151	ILE	0	-0.059	-0.038	11.725	2.416	2.416	0.000	0.000	0.000	0.000
11	A	3152	LEU	0	0.012	0.003	12.387	1.805	1.805	0.000	0.000	0.000	0.000
12	A	3153	SER	0	0.007	0.017	14.412	1.993	1.993	0.000	0.000	0.000	0.000
13	A	3154	LYS	1	0.835	0.887	15.688	19.686	19.686	0.000	0.000	0.000	0.000
14	A	3155	ILE	0	0.002	0.006	17.163	1.047	1.047	0.000	0.000	0.000	0.000
15	A	3156	TYR	0	0.039	0.035	19.108	0.959	0.959	0.000	0.000	0.000	0.000
16	A	3157	HIS	0	-0.013	-0.014	18.923	1.525	1.525	0.000	0.000	0.000	0.000
17	A	3158	ILE	0	-0.015	-0.006	21.530	0.816	0.816	0.000	0.000	0.000	0.000
18	A	3159	GLU	-1	-0.922	-0.960	22.943	-13.091	-13.091	0.000	0.000	0.000	0.000
19	A	3160	ASN	0	-0.028	-0.020	23.994	0.971	0.971	0.000	0.000	0.000	0.000
20	A	3161	GLU	-1	-0.853	-0.917	26.550	-10.267	-10.267	0.000	0.000	0.000	0.000
21	A	3162	ILE	0	-0.017	-0.006	28.180	0.623	0.623	0.000	0.000	0.000	0.000
22	A	3163	ALA	0	-0.031	-0.015	29.711	0.506	0.506	0.000	0.000	0.000	0.000
23	A	3164	ARG	1	0.879	0.926	29.590	10.724	10.724	0.000	0.000	0.000	0.000
24	A	3165	ILE	0	0.035	0.012	31.255	0.423	0.423	0.000	0.000	0.000	0.000
25	A	3166	LYS	1	0.958	0.981	32.280	10.073	10.073	0.000	0.000	0.000	0.000
26	A	3167	LYS	1	0.933	0.967	34.737	9.479	9.479	0.000	0.000	0.000	0.000
27	A	3168	LEU	0	0.000	0.010	36.058	0.283	0.283	0.000	0.000	0.000	0.000
28	A	3169	ILE	0	0.036	0.017	37.462	0.263	0.263	0.000	0.000	0.000	0.000
29	A	3170	LYS	1	0.888	0.944	40.195	7.428	7.428	0.000	0.000	0.000	0.000
30	A	3171	ALA	0	-0.008	-0.005	41.750	0.233	0.233	0.000	0.000	0.000	0.000
31	A	3172	VAL	0	0.047	0.019	42.868	0.208	0.208	0.000	0.000	0.000	0.000
32	A	3173	GLY	0	0.036	0.022	44.615	0.185	0.185	0.000	0.000	0.000	0.000
33	A	3174	ASN	0	0.012	-0.001	45.491	0.193	0.193	0.000	0.000	0.000	0.000
34	A	3175	GLN	0	0.022	0.026	47.513	0.054	0.054	0.000	0.000	0.000	0.000
35	A	3176	VAL	0	0.023	0.018	48.889	0.176	0.176	0.000	0.000	0.000	0.000
36	A	3177	VAL	0	0.044	0.025	50.559	0.145	0.145	0.000	0.000	0.000	0.000
37	A	3178	THR	0	-0.013	-0.010	51.834	0.160	0.160	0.000	0.000	0.000	0.000
38	A	3179	THR	0	-0.038	-0.021	53.006	0.146	0.146	0.000	0.000	0.000	0.000
39	A	3180	GLN	0	0.000	0.000	54.491	0.095	0.095	0.000	0.000	0.000	0.000
40	A	3181	THR	0	-0.012	-0.010	56.390	0.128	0.128	0.000	0.000	0.000	0.000
41	A	3182	THR	0	-0.025	-0.018	57.598	0.115	0.115	0.000	0.000	0.000	0.000
42	A	3183	LEU	0	-0.018	0.011	59.510	0.109	0.109	0.000	0.000	0.000	0.000
43	A	3184	VAL	0	0.009	-0.003	61.204	0.100	0.100	0.000	0.000	0.000	0.000
44	A	3185	ASN	0	-0.021	-0.023	62.160	0.125	0.125	0.000	0.000	0.000	0.000
45	A	3186	SER	0	-0.060	-0.034	63.164	0.083	0.083	0.000	0.000	0.000	0.000
46	A	3187	LEU	0	-0.048	-0.005	64.617	0.076	0.076	0.000	0.000	0.000	0.000
47	A	3188	GLY	0	0.068	0.055	67.396	0.099	0.099	0.000	0.000	0.000	0.000
48	A	3189	GLY	0	0.039	0.001	68.993	-0.035	-0.035	0.000	0.000	0.000	0.000
49	A	3190	ASN	0	-0.048	-0.019	69.721	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	3191	ALA	0	0.015	0.031	65.326	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	3192	LYS	1	0.890	0.925	63.440	4.996	4.996	0.000	0.000	0.000	0.000
52	A	3193	VAL	0	-0.001	0.003	56.743	0.000	0.000	0.000	0.000	0.000	0.000
53	A	3194	ASN	0	-0.025	-0.011	59.755	0.093	0.093	0.000	0.000	0.000	0.000
54	A	3195	ALA	0	0.032	0.001	56.811	-0.092	-0.092	0.000	0.000	0.000	0.000
55	A	3196	ASP	-1	-0.863	-0.895	55.190	-5.610	-5.610	0.000	0.000	0.000	0.000
56	A	3197	GLY	0	-0.011	-0.003	54.367	-0.073	-0.073	0.000	0.000	0.000	0.000
57	A	3198	THR	0	-0.062	-0.044	55.249	0.044	0.044	0.000	0.000	0.000	0.000
58	A	3199	ILE	0	0.004	-0.011	57.495	0.002	0.002	0.000	0.000	0.000	0.000
59	A	3200	THR	0	-0.048	-0.006	60.905	0.045	0.045	0.000	0.000	0.000	0.000
60	A	3201	GLY	0	0.035	0.004	64.671	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	3202	PRO	0	-0.020	0.003	66.497	0.019	0.019	0.000	0.000	0.000	0.000
62	A	3203	THR	0	-0.017	-0.028	69.550	0.028	0.028	0.000	0.000	0.000	0.000
63	A	3204	TYR	0	-0.076	-0.053	70.175	0.010	0.010	0.000	0.000	0.000	0.000
64	A	3205	ASN	0	-0.040	-0.037	75.619	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	3206	VAL	0	0.019	0.024	79.113	0.047	0.047	0.000	0.000	0.000	0.000
66	A	3207	ALA	0	0.000	-0.016	81.473	0.005	0.005	0.000	0.000	0.000	0.000
67	A	3208	GLN	0	-0.018	-0.004	84.831	0.011	0.011	0.000	0.000	0.000	0.000
68	A	3209	GLY	0	0.042	0.031	82.677	0.026	0.026	0.000	0.000	0.000	0.000
69	A	3210	ASN	0	-0.034	-0.016	77.693	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	3211	GLN	0	0.013	0.013	75.973	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	3212	THR	0	0.035	0.017	71.102	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	3213	ASN	0	-0.046	-0.032	70.360	-0.079	-0.079	0.000	0.000	0.000	0.000
73	A	3214	VAL	0	0.072	0.020	69.884	0.062	0.062	0.000	0.000	0.000	0.000
74	A	3215	GLY	0	0.027	0.024	72.260	0.059	0.059	0.000	0.000	0.000	0.000
75	A	3216	ASP	-1	-0.805	-0.896	74.023	-4.246	-4.246	0.000	0.000	0.000	0.000
76	A	3217	ALA	0	-0.029	-0.017	75.751	0.072	0.072	0.000	0.000	0.000	0.000
77	A	3218	LEU	0	0.001	-0.007	74.204	0.062	0.062	0.000	0.000	0.000	0.000
78	A	3219	THR	0	0.016	0.008	77.822	0.062	0.062	0.000	0.000	0.000	0.000
79	A	3220	ALA	0	-0.013	0.004	80.144	0.068	0.068	0.000	0.000	0.000	0.000
80	A	3221	LEU	0	-0.019	-0.018	79.322	0.063	0.063	0.000	0.000	0.000	0.000
81	A	3222	ASP	-1	-0.899	-0.936	82.127	-3.824	-3.824	0.000	0.000	0.000	0.000
82	A	3223	ASN	0	-0.031	-0.037	83.671	0.095	0.095	0.000	0.000	0.000	0.000
83	A	3224	ALA	0	-0.018	-0.004	85.829	0.061	0.061	0.000	0.000	0.000	0.000
84	A	3225	ILE	0	0.009	0.004	85.891	0.058	0.058	0.000	0.000	0.000	0.000
85	A	3226	ASN	0	0.008	0.012	86.851	0.076	0.076	0.000	0.000	0.000	0.000
86	A	3227	THR	0	-0.016	-0.007	90.266	0.061	0.061	0.000	0.000	0.000	0.000
87	A	3228	ALA	0	0.007	0.008	91.234	0.049	0.049	0.000	0.000	0.000	0.000
88	A	3229	ALA	0	-0.009	0.009	92.340	0.046	0.046	0.000	0.000	0.000	0.000
89	A	3230	THR	0	-0.076	-0.048	94.110	0.050	0.050	0.000	0.000	0.000	0.000
90	A	3231	THR	0	-0.010	-0.019	96.242	0.030	0.030	0.000	0.000	0.000	0.000
91	A	3232	SER	0	-0.057	-0.029	95.768	0.033	0.033	0.000	0.000	0.000	0.000
92	A	3233	LYS	1	0.844	0.930	98.499	3.274	3.274	0.000	0.000	0.000	0.000
93	A	3234	SER	0	0.012	0.008	100.571	0.028	0.028	0.000	0.000	0.000	0.000
94	A	3235	THR	0	-0.079	-0.043	104.083	0.011	0.011	0.000	0.000	0.000	0.000
95	A	3236	VAL	0	0.015	0.008	107.111	0.010	0.010	0.000	0.000	0.000	0.000
96	A	3237	SER	0	-0.003	-0.001	110.821	0.001	0.001	0.000	0.000	0.000	0.000
97	A	3238	ASN	0	-0.035	-0.019	113.887	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	3239	GLY	0	0.073	0.040	117.659	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	3240	GLN	0	0.011	-0.018	120.352	0.001	0.001	0.000	0.000	0.000	0.000
100	A	3241	ASN	0	-0.017	-0.009	123.838	0.003	0.003	0.000	0.000	0.000	0.000
101	A	3242	ILE	0	0.007	0.031	118.785	0.002	0.002	0.000	0.000	0.000	0.000
102	A	3243	VAL	0	-0.006	-0.002	119.061	0.001	0.001	0.000	0.000	0.000	0.000
103	A	3244	VAL	0	-0.014	-0.010	113.291	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	3245	SER	0	-0.021	0.010	114.389	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	3246	LYS	1	0.878	0.935	104.710	3.079	3.079	0.000	0.000	0.000	0.000
106	A	3247	SER	0	-0.001	0.002	108.519	0.000	0.000	0.000	0.000	0.000	0.000
107	A	3248	LYS	1	0.843	0.909	101.000	3.201	3.201	0.000	0.000	0.000	0.000
108	A	3249	ASN	0	0.023	0.014	102.556	0.049	0.049	0.000	0.000	0.000	0.000
109	A	3250	ALA	0	0.016	-0.008	101.274	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	3251	ASP	-1	-0.834	-0.880	97.170	-3.310	-3.310	0.000	0.000	0.000	0.000
111	A	3252	GLY	0	0.010	0.014	97.258	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	3253	SER	0	-0.059	-0.042	99.279	0.021	0.021	0.000	0.000	0.000	0.000
113	A	3254	ASP	-1	-0.846	-0.925	100.730	-3.159	-3.159	0.000	0.000	0.000	0.000
114	A	3255	ASN	0	-0.036	-0.016	104.296	0.015	0.015	0.000	0.000	0.000	0.000
115	A	3256	TYR	0	0.034	-0.002	105.667	0.007	0.007	0.000	0.000	0.000	0.000
116	A	3257	GLU	-1	-0.882	-0.927	110.667	-2.831	-2.831	0.000	0.000	0.000	0.000
117	A	3258	VAL	0	-0.013	-0.017	113.855	0.014	0.014	0.000	0.000	0.000	0.000
118	A	3259	SER	0	0.019	0.016	116.651	0.014	0.014	0.000	0.000	0.000	0.000
119	A	3260	THR	0	-0.002	-0.005	120.296	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	3261	ALA	0	-0.046	-0.031	123.587	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	3262	LYS	1	0.940	0.953	125.501	2.578	2.578	0.000	0.000	0.000	0.000
122	A	3263	ASP	-1	-0.901	-0.938	128.567	-2.473	-2.473	0.000	0.000	0.000	0.000
123	A	3264	LEU	0	-0.055	-0.023	127.712	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	3265	THR	0	0.004	0.000	129.997	0.027	0.027	0.000	0.000	0.000	0.000
125	A	3266	VAL	0	-0.036	-0.023	129.785	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	3267	ASP	-1	-0.857	-0.911	131.817	-2.466	-2.466	0.000	0.000	0.000	0.000
127	A	3268	SER	0	-0.092	-0.069	133.411	0.024	0.024	0.000	0.000	0.000	0.000
128	A	3269	VAL	0	0.011	0.015	133.042	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	3270	LYS	1	0.883	0.940	133.878	2.427	2.427	0.000	0.000	0.000	0.000
130	A	3271	ALA	0	0.026	0.007	134.077	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	3272	GLY	0	0.022	0.014	135.587	0.018	0.018	0.000	0.000	0.000	0.000
132	A	3273	ASP	-1	-0.891	-0.947	137.387	-2.335	-2.335	0.000	0.000	0.000	0.000
133	A	3274	THR	0	-0.014	0.007	139.860	0.025	0.025	0.000	0.000	0.000	0.000
134	A	3275	VAL	0	-0.043	-0.022	138.536	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	3276	LEU	0	0.031	0.027	137.142	0.021	0.021	0.000	0.000	0.000	0.000
136	A	3277	ASN	0	0.030	-0.011	137.928	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	3278	ASN	0	0.039	0.019	139.529	0.004	0.004	0.000	0.000	0.000	0.000
138	A	3279	ALA	0	-0.038	-0.010	141.121	0.014	0.014	0.000	0.000	0.000	0.000
139	A	3280	GLY	0	0.033	0.021	143.126	0.022	0.022	0.000	0.000	0.000	0.000
140	A	3281	ILE	0	-0.018	-0.009	142.198	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	3282	THR	0	-0.039	-0.020	143.426	0.023	0.023	0.000	0.000	0.000	0.000
142	A	3283	ILE	0	0.021	0.013	143.466	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	3284	GLY	0	0.039	0.006	143.944	0.019	0.019	0.000	0.000	0.000	0.000
144	A	3285	ASN	0	-0.052	-0.030	145.107	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	3286	ASN	0	0.005	-0.011	146.424	0.003	0.003	0.000	0.000	0.000	0.000
146	A	3287	ALA	0	-0.014	0.012	148.322	0.019	0.019	0.000	0.000	0.000	0.000
147	A	3288	VAL	0	0.012	0.004	149.007	0.020	0.020	0.000	0.000	0.000	0.000
148	A	3289	VAL	0	-0.015	-0.007	148.314	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	3290	LEU	0	0.014	0.012	147.192	0.018	0.018	0.000	0.000	0.000	0.000
150	A	3291	ASN	0	0.081	0.045	147.509	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	3292	ASN	0	0.011	-0.003	148.563	0.009	0.009	0.000	0.000	0.000	0.000
152	A	3293	THR	0	-0.063	-0.035	150.289	0.015	0.015	0.000	0.000	0.000	0.000
153	A	3294	GLY	0	0.048	0.021	152.535	0.019	0.019	0.000	0.000	0.000	0.000
154	A	3295	LEU	0	-0.004	0.006	151.772	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	3296	THR	0	-0.010	-0.024	153.085	0.021	0.021	0.000	0.000	0.000	0.000
156	A	3297	ILE	0	0.002	0.011	153.175	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	3298	SER	0	0.003	0.011	153.271	0.022	0.022	0.000	0.000	0.000	0.000
158	A	3299	GLY	0	-0.005	-0.004	155.197	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	3300	GLY	0	-0.070	-0.044	158.206	0.011	0.011	0.000	0.000	0.000	0.000
160	A	3301	PRO	0	-0.020	0.004	158.976	0.003	0.003	0.000	0.000	0.000	0.000
161	A	3302	SER	0	-0.004	-0.010	157.774	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	3303	VAL	0	-0.003	0.001	157.432	0.016	0.016	0.000	0.000	0.000	0.000
163	A	3304	THR	0	0.013	0.005	156.319	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	3305	LEU	0	0.046	0.011	155.571	0.012	0.012	0.000	0.000	0.000	0.000
165	A	3306	ALA	0	-0.062	-0.015	159.034	0.012	0.012	0.000	0.000	0.000	0.000
166	A	3307	GLY	0	0.005	0.011	161.397	0.018	0.018	0.000	0.000	0.000	0.000
167	A	3308	ILE	0	-0.044	-0.028	161.638	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	3309	ASP	-1	-0.846	-0.906	161.986	-1.998	-1.998	0.000	0.000	0.000	0.000
169	A	3310	ALA	0	0.006	-0.010	162.613	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	3311	GLY	0	0.013	-0.002	162.899	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	3312	ASN	0	-0.087	-0.046	163.830	0.008	0.008	0.000	0.000	0.000	0.000
172	A	3313	LYS	1	0.952	0.986	161.525	2.025	2.025	0.000	0.000	0.000	0.000
173	A	3314	THR	0	-0.005	-0.004	166.849	0.001	0.001	0.000	0.000	0.000	0.000
174	A	3315	ILE	0	0.049	0.026	166.037	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	3316	GLN	0	-0.048	-0.033	166.129	0.011	0.011	0.000	0.000	0.000	0.000
176	A	3317	ASN	0	-0.027	-0.021	164.820	0.002	0.002	0.000	0.000	0.000	0.000
177	A	3318	VAL	0	0.041	0.039	167.496	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	3319	ALA	0	0.004	0.002	169.500	0.012	0.012	0.000	0.000	0.000	0.000
179	A	3320	ASN	0	-0.025	-0.023	171.260	0.002	0.002	0.000	0.000	0.000	0.000
180	A	3321	ALA	0	0.012	0.015	173.942	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	3322	VAL	0	-0.041	-0.027	174.165	0.012	0.012	0.000	0.000	0.000	0.000
182	A	3323	ASN	0	-0.064	-0.050	171.820	0.017	0.017	0.000	0.000	0.000	0.000
183	A	3324	ALA	0	0.006	-0.008	175.597	0.001	0.001	0.000	0.000	0.000	0.000
184	A	3325	THR	0	-0.024	-0.013	172.190	0.005	0.005	0.000	0.000	0.000	0.000
185	A	3326	ASP	-1	-0.799	-0.859	171.905	-1.926	-1.926	0.000	0.000	0.000	0.000
186	A	3327	ALA	0	-0.010	-0.012	171.110	0.010	0.010	0.000	0.000	0.000	0.000
187	A	3328	VAL	0	0.029	0.023	173.011	0.001	0.001	0.000	0.000	0.000	0.000
188	A	3329	ASN	0	-0.021	-0.012	173.827	0.007	0.007	0.000	0.000	0.000	0.000
189	A	3330	LYS	1	0.926	0.944	175.492	1.829	1.829	0.000	0.000	0.000	0.000
190	A	3331	GLY	0	0.021	0.012	177.541	0.013	0.013	0.000	0.000	0.000	0.000
191	A	3332	GLN	0	0.042	0.010	176.862	0.005	0.005	0.000	0.000	0.000	0.000
192	A	3333	MET	0	0.005	0.021	180.396	0.008	0.008	0.000	0.000	0.000	0.000
193	A	3334	LYS	1	0.848	0.911	181.920	1.783	1.783	0.000	0.000	0.000	0.000
194	A	3335	GLN	0	0.032	0.033	183.353	0.020	0.020	0.000	0.000	0.000	0.000
195	A	3336	ILE	0	0.049	0.023	184.869	0.013	0.013	0.000	0.000	0.000	0.000
196	A	3337	GLU	-1	-0.815	-0.928	183.591	-1.785	-1.785	0.000	0.000	0.000	0.000
197	A	3338	ASP	-1	-0.884	-0.937	187.501	-1.751	-1.751	0.000	0.000	0.000	0.000
198	A	3339	LYS	1	0.847	0.922	188.854	1.751	1.751	0.000	0.000	0.000	0.000
199	A	3340	ILE	0	0.006	0.007	190.222	0.010	0.010	0.000	0.000	0.000	0.000
200	A	3341	GLU	-1	-0.860	-0.924	192.140	-1.679	-1.679	0.000	0.000	0.000	0.000
201	A	3342	GLU	-1	-0.813	-0.884	193.861	-1.656	-1.656	0.000	0.000	0.000	0.000
202	A	3343	ILE	0	-0.030	-0.014	194.718	0.013	0.013	0.000	0.000	0.000	0.000
203	A	3344	LEU	0	0.023	0.003	194.828	0.011	0.011	0.000	0.000	0.000	0.000
204	A	3345	SER	0	0.005	0.006	197.844	0.013	0.013	0.000	0.000	0.000	0.000
205	A	3346	LYS	1	0.758	0.864	198.875	1.664	1.664	0.000	0.000	0.000	0.000
206	A	3347	ILE	0	0.011	-0.001	199.743	0.011	0.011	0.000	0.000	0.000	0.000
207	A	3348	TYR	0	0.032	0.029	202.172	0.011	0.011	0.000	0.000	0.000	0.000
208	A	3349	HIS	0	-0.034	-0.041	202.382	0.013	0.013	0.000	0.000	0.000	0.000
209	A	3350	ILE	0	-0.012	0.001	205.188	0.011	0.011	0.000	0.000	0.000	0.000
210	A	3351	GLU	-1	-0.932	-0.964	205.121	-1.599	-1.599	0.000	0.000	0.000	0.000
211	A	3352	ASN	0	-0.036	-0.026	208.204	0.017	0.017	0.000	0.000	0.000	0.000
212	A	3353	GLU	-1	-0.902	-0.948	210.069	-1.537	-1.537	0.000	0.000	0.000	0.000
213	A	3354	ILE	0	-0.004	-0.004	211.138	0.013	0.013	0.000	0.000	0.000	0.000
214	A	3355	ALA	0	-0.032	-0.016	212.588	0.011	0.011	0.000	0.000	0.000	0.000
215	A	3356	ARG	1	0.962	0.992	214.219	1.524	1.524	0.000	0.000	0.000	0.000
216	A	3357	ILE	0	0.021	0.004	215.985	0.012	0.012	0.000	0.000	0.000	0.000
217	A	3358	LYS	1	0.962	0.979	213.561	1.550	1.550	0.000	0.000	0.000	0.000
218	A	3359	LYS	1	0.934	0.973	218.471	1.496	1.496	0.000	0.000	0.000	0.000
219	A	3360	LEU	0	0.000	-0.014	219.622	0.009	0.009	0.000	0.000	0.000	0.000
220	A	3361	ILE	0	0.024	0.021	221.571	0.009	0.009	0.000	0.000	0.000	0.000
221	A	3362	LYS	1	0.910	0.954	222.931	1.476	1.476	0.000	0.000	0.000	0.000
222	A	3363	LEU	0	-0.035	-0.029	223.502	0.006	0.006	0.000	0.000	0.000	0.000
223	A	3364	HIS	0	0.007	0.020	226.182	0.002	0.002	0.000	0.000	0.000	0.000
224	A	3365	HIS	0	-0.104	-0.046	226.538	0.005	0.005	0.000	0.000	0.000	0.000
225	A	3366	HIS	0	-0.010	0.008	228.902	0.005	0.005	0.000	0.000	0.000	0.000

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