FMO DATABASE

FMODB ID: ZN67N

Calculation Name: 4RVS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RVS

Chain ID: A

ChEMBL ID:

UniProt ID: O53146

Base Structure: X-ray

Registration Date: 2023-09-26

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	329
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4414448.924518
FMO2-HF: Nuclear repulsion	4296456.059464
FMO2-HF: Total energy	-117992.865053
FMO2-MP2: Total energy	-118344.369903

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:1:SER)

Summations of interaction energy for fragment #1(A:1:SER)

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.
-4.523	1.207	2.579	-3.845	-4.466	-0.017

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / 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	A	3	HIS	1	0.913	0.953	3.824	2.812	4.383	-0.023	-0.821	-0.727	0.001
4	A	4	ALA	0	0.029	0.012	6.607	0.023	0.023	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.027	0.000	9.003	-0.111	-0.111	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.919	-0.973	10.645	1.105	1.105	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.025	-0.014	12.748	-0.105	-0.105	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.030	0.003	14.579	0.073	0.073	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.932	-0.962	17.015	0.200	0.200	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.011	0.002	20.523	0.000	0.000	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.011	0.001	22.867	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.000	0.004	24.440	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.038	-0.008	22.183	0.013	0.013	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.027	-0.023	20.527	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.010	0.020	19.360	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.055	-0.008	16.611	0.041	0.041	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.976	0.998	11.525	-0.171	-0.171	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.017	-0.013	10.236	0.086	0.086	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.034	-0.023	7.374	-0.218	-0.218	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.932	-0.962	2.340	-3.545	-2.669	0.614	-0.552	-0.938	0.002
21	A	21	GLN	0	0.007	-0.007	3.589	-0.398	0.146	0.025	-0.174	-0.395	0.000
22	A	22	PRO	0	0.002	-0.005	2.521	-0.961	0.979	1.906	-2.023	-1.823	-0.020
23	A	23	GLN	0	-0.001	0.000	3.186	-2.256	-1.549	0.058	-0.268	-0.498	0.000
24	A	24	PRO	0	-0.001	-0.007	4.636	-0.287	-0.195	-0.001	-0.007	-0.085	0.000
25	A	25	GLN	0	0.026	-0.001	8.253	-0.236	-0.236	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.026	0.014	11.091	-0.085	-0.085	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.036	0.004	14.487	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.030	-0.043	17.191	-0.052	-0.052	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.013	0.002	20.934	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.904	-0.939	16.250	0.610	0.610	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.018	-0.013	17.527	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.001	-0.001	9.611	0.035	0.035	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.000	-0.002	13.468	-0.090	-0.090	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.961	0.990	9.926	0.434	0.434	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.038	-0.022	12.257	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.950	-0.983	14.123	-0.123	-0.123	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.051	-0.035	16.914	-0.032	-0.032	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.029	-0.001	13.999	0.033	0.033	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.011	0.013	18.494	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.014	0.000	20.459	0.021	0.021	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.040	-0.031	22.545	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.030	-0.016	24.802	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.015	0.034	24.582	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.744	-0.861	21.135	0.204	0.204	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.059	-0.051	22.601	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.016	-0.009	24.810	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.008	0.003	21.550	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.747	0.858	20.332	-0.110	-0.110	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.033	-0.013	22.247	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.041	0.015	25.009	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.059	-0.008	26.079	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.081	-0.046	25.992	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.033	0.015	25.281	0.014	0.014	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.907	0.948	17.224	-0.417	-0.417	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.929	-0.956	18.734	0.384	0.384	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.061	-0.010	18.202	0.022	0.022	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.065	0.019	13.895	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.045	-0.026	14.341	0.022	0.022	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.050	0.046	9.616	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.053	-0.022	13.030	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.028	0.007	15.379	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.024	-0.014	17.176	0.038	0.038	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.889	-0.935	19.358	0.130	0.130	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.025	0.001	15.425	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.052	-0.006	18.720	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.071	0.023	16.505	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.024	0.029	15.658	0.020	0.020	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.029	-0.003	15.278	0.044	0.044	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.887	-0.953	10.774	0.115	0.115	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.022	-0.016	13.428	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.009	-0.003	15.106	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.034	0.032	17.419	0.039	0.039	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.022	-0.018	18.218	-0.064	-0.064	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.022	-0.009	21.229	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.026	0.016	20.853	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.018	-0.011	23.765	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.036	-0.001	26.483	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.065	-0.023	28.289	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.906	-0.940	28.242	0.178	0.178	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.043	-0.023	24.603	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.008	0.001	27.779	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.074	-0.044	21.791	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.028	-0.008	22.690	0.014	0.014	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.001	-0.015	16.956	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.032	-0.011	18.135	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.832	-0.908	19.425	0.085	0.085	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.892	0.937	19.962	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.016	-0.010	19.347	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.014	-0.011	20.889	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.016	-0.002	20.101	0.014	0.014	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.001	-0.007	21.370	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.053	-0.030	21.832	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.012	0.009	16.315	0.024	0.024	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.050	-0.034	14.168	0.037	0.037	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.056	0.013	12.505	0.078	0.078	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.033	-0.024	12.237	0.031	0.031	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.037	-0.028	13.828	-0.084	-0.084	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.031	-0.010	8.584	0.075	0.075	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.894	-0.941	6.839	-1.699	-1.699	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.015	-0.005	6.173	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	101	CYS	0	-0.063	-0.002	9.403	0.140	0.140	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.067	0.035	11.698	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.024	0.009	14.351	-0.047	-0.047	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.070	0.048	18.116	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.054	0.021	21.250	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.056	-0.026	22.921	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.018	-0.011	23.911	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.000	0.002	21.008	0.012	0.012	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.024	-0.004	23.726	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.927	0.966	24.521	-0.100	-0.100	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.054	-0.022	23.984	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.015	0.012	26.372	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.901	-0.966	27.569	0.010	0.010	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.940	-0.962	28.651	0.008	0.008	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.006	0.019	27.653	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.028	0.005	25.824	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.086	0.021	20.975	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.821	-0.910	22.634	-0.039	-0.039	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.002	0.015	24.225	0.013	0.013	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.055	0.019	24.310	0.011	0.011	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.020	-0.015	21.605	0.015	0.015	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.039	-0.021	23.488	0.010	0.010	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.001	-0.003	26.325	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.038	0.045	24.746	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.067	0.040	26.717	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.849	0.918	28.547	-0.066	-0.066	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.071	0.029	31.034	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.027	0.012	28.461	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.070	-0.048	32.105	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.007	-0.012	34.461	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.006	0.018	35.611	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.026	0.002	34.711	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.047	-0.019	38.224	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.007	0.008	40.416	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.907	0.969	40.104	-0.058	-0.058	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.047	-0.020	40.511	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.059	-0.022	41.006	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	TYR	0	-0.068	-0.068	43.600	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.020	0.000	45.657	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.019	0.004	45.294	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.834	0.900	47.930	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.996	0.985	50.336	-0.027	-0.027	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.037	-0.020	52.219	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.738	-0.810	51.109	0.037	0.037	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.008	-0.013	52.057	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.042	-0.019	46.661	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.010	0.010	48.365	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.003	-0.007	42.320	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.014	0.001	43.950	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.024	-0.008	40.126	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.040	0.012	40.469	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.019	-0.013	39.910	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.034	-0.008	36.553	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.000	-0.012	33.243	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.057	0.019	33.996	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.021	0.028	35.857	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.018	0.019	36.145	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.033	0.016	32.913	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.032	-0.017	37.542	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.032	-0.023	40.305	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	GLN	0	0.039	0.041	37.239	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	TRP	0	0.000	0.006	35.929	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.022	-0.002	41.418	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.015	0.001	44.666	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	HIS	0	0.001	0.011	42.833	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.086	-0.035	42.954	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.055	-0.031	46.692	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.045	-0.019	47.693	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.828	0.891	49.193	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.030	0.007	45.497	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.014	0.017	48.865	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.003	-0.022	44.844	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.024	0.013	46.187	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.042	-0.022	43.663	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.024	-0.002	43.835	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.009	0.003	43.548	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.091	0.045	46.211	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.887	-0.957	42.581	0.005	0.005	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.939	0.960	39.289	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.032	0.028	43.082	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.895	0.947	44.461	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.012	0.004	38.637	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	SER	0	0.011	0.022	42.269	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.993	0.984	43.854	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.925	-0.964	43.036	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.042	-0.008	40.976	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.029	0.003	42.627	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.078	-0.024	46.013	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.850	-0.905	47.678	0.015	0.015	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.033	-0.019	50.970	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.056	-0.020	47.800	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.041	-0.023	49.932	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.830	-0.918	49.570	0.020	0.020	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.054	-0.051	43.025	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	PRO	0	-0.063	-0.025	49.317	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.909	-0.948	52.099	0.022	0.022	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.873	-0.943	54.724	0.027	0.027	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.019	-0.012	55.213	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	TRP	0	0.049	0.012	56.281	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	GLN	0	0.042	0.042	58.955	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.038	-0.020	51.115	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.043	0.017	56.594	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.014	-0.007	57.499	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.971	0.986	55.913	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.000	-0.006	53.870	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.851	0.922	56.863	-0.031	-0.031	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.948	-0.951	59.962	0.018	0.018	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.026	-0.005	55.309	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.046	-0.015	56.029	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.010	0.010	59.098	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.022	-0.023	62.146	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.067	-0.024	58.650	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.020	0.004	57.413	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.028	-0.017	51.620	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLN	0	0.030	0.013	52.347	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.017	0.008	47.901	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.024	-0.004	47.104	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	TYR	0	0.002	0.001	42.419	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.760	-0.869	43.770	0.051	0.051	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.039	0.018	39.550	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.024	-0.019	39.475	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.036	0.013	42.003	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.038	-0.017	43.900	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.007	-0.020	45.340	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.027	-0.006	46.083	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.004	0.012	47.164	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.821	-0.917	48.961	0.042	0.042	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.024	0.005	51.570	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.034	-0.016	47.864	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.034	-0.007	50.977	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.009	0.006	53.144	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.015	-0.027	53.319	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.052	-0.004	51.156	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.012	0.020	55.106	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.016	-0.012	56.743	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.879	0.938	56.524	-0.040	-0.040	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.038	0.041	53.588	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.007	-0.013	47.386	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.006	0.002	46.954	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.019	-0.002	43.038	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.009	0.006	42.576	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	PHE	0	0.015	-0.013	36.985	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	GLY	0	-0.041	-0.023	37.421	0.007	0.007	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.023	-0.020	37.940	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.012	0.003	37.660	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.076	-0.028	38.631	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.058	0.030	41.015	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	PRO	0	-0.029	-0.015	41.597	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	VAL	0	0.011	0.005	43.055	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	PRO	0	-0.002	0.000	46.178	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.006	-0.005	48.676	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.009	0.005	49.738	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.844	-0.931	52.336	0.045	0.045	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.036	0.011	54.350	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	GLN	0	0.037	0.013	56.026	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.867	0.929	53.137	-0.046	-0.046	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.000	-0.001	52.433	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.001	0.003	56.325	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.004	-0.009	59.835	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.019	0.001	56.731	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.016	0.011	58.606	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.053	-0.030	58.575	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.034	0.006	53.531	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	TYR	0	-0.023	-0.003	50.229	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.000	0.002	47.239	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.032	-0.011	44.219	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.944	0.974	36.776	-0.094	-0.094	0.000	0.000	0.000	0.000
268	A	268	PRO	0	-0.027	0.008	38.947	0.006	0.006	0.000	0.000	0.000	0.000
269	A	269	SER	0	0.006	-0.023	34.344	0.003	0.003	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.103	0.039	29.548	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	PHE	0	0.025	0.026	30.198	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	HIS	0	-0.033	-0.019	32.446	0.004	0.004	0.000	0.000	0.000	0.000
273	A	273	PHE	0	-0.053	-0.033	34.616	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	274	THR	0	-0.011	0.001	30.161	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.963	0.991	30.981	-0.111	-0.111	0.000	0.000	0.000	0.000
276	A	276	THR	0	0.023	0.019	31.819	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.098	0.039	29.541	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.948	-0.958	30.237	0.100	0.100	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.834	-0.916	33.573	0.106	0.106	0.000	0.000	0.000	0.000
280	A	280	PHE	0	-0.001	-0.018	26.140	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	281	SER	0	0.005	-0.017	29.965	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	282	TRP	0	-0.037	-0.003	31.304	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.753	0.854	33.095	-0.103	-0.103	0.000	0.000	0.000	0.000
284	A	284	ALA	0	0.029	0.007	29.420	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.005	0.003	31.459	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.822	-0.910	33.212	0.054	0.054	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.043	-0.013	30.542	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	288	PHE	0	-0.032	-0.042	27.392	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.874	-0.912	32.555	0.031	0.031	0.000	0.000	0.000	0.000
290	A	290	ALA	0	-0.023	-0.013	35.722	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.081	-0.054	31.407	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.031	0.032	33.952	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	293	ASN	0	-0.048	-0.022	34.695	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.995	-0.993	36.697	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	295	ALA	0	-0.051	-0.010	38.253	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.066	-0.034	35.160	0.002	0.002	0.000	0.000	0.000	0.000
297	A	297	THR	0	0.017	0.010	35.152	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	298	VAL	0	-0.010	-0.025	30.304	0.004	0.004	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.006	0.010	31.724	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	300	VAL	0	-0.005	-0.010	26.325	0.007	0.007	0.000	0.000	0.000	0.000
301	A	301	GLY	0	-0.006	0.001	29.492	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.024	-0.011	26.937	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.847	0.907	23.400	0.093	0.093	0.000	0.000	0.000	0.000
304	A	304	TYR	0	-0.073	-0.073	20.215	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	305	PRO	0	0.060	0.035	16.387	0.008	0.008	0.000	0.000	0.000	0.000
306	A	306	LEU	0	0.024	0.008	10.897	0.014	0.014	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.001	-0.005	13.115	0.051	0.051	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.944	-0.956	14.242	-0.130	-0.130	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.036	0.010	16.383	0.019	0.019	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.013	0.002	18.056	0.013	0.013	0.000	0.000	0.000	0.000
311	A	311	ARG	1	0.978	0.983	19.924	0.085	0.085	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.029	0.027	21.135	0.005	0.005	0.000	0.000	0.000	0.000
313	A	313	HIS	0	0.041	0.009	20.811	0.002	0.002	0.000	0.000	0.000	0.000
314	A	314	GLN	0	-0.016	-0.007	23.707	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.820	-0.876	25.919	-0.028	-0.028	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.014	0.000	25.461	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.850	-0.924	26.784	0.082	0.082	0.000	0.000	0.000	0.000
318	A	318	ALA	0	-0.060	-0.025	29.700	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	319	ARG	1	0.857	0.934	31.491	-0.047	-0.047	0.000	0.000	0.000	0.000
320	A	320	LYS	1	0.915	0.967	30.481	0.006	0.006	0.000	0.000	0.000	0.000
321	A	321	THR	0	0.011	-0.017	27.936	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	322	VAL	0	-0.006	0.027	31.214	0.008	0.008	0.000	0.000	0.000	0.000
323	A	323	GLY	0	0.017	0.009	32.262	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.042	-0.034	27.372	0.008	0.008	0.000	0.000	0.000	0.000
325	A	325	VAL	0	0.027	0.014	23.506	-0.014	-0.014	0.000	0.000	0.000	0.000
326	A	326	VAL	0	0.001	-0.003	21.646	0.015	0.015	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.030	-0.018	16.578	-0.022	-0.022	0.000	0.000	0.000	0.000
328	A	328	LEU	0	0.004	-0.003	17.655	0.019	0.019	0.000	0.000	0.000	0.000
329	A	329	PRO	0	-0.004	0.007	12.089	-0.059	-0.059	0.000	0.000	0.000	0.000

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